diff --git a/bin/martinize2 b/bin/martinize2 index b4d22c7d3..0f61257eb 100755 --- a/bin/martinize2 +++ b/bin/martinize2 @@ -48,7 +48,7 @@ from vermouth.map_input import ( generate_all_self_mappings, combine_mappings, ) -from vermouth.rcsu.contact_map import read_go_map +from vermouth.rcsu.contact_map import GenerateContactMap, read_go_map from vermouth.rcsu.go_pipeline import GoPipeline from vermouth.gmx.topology import write_gmx_topology @@ -546,11 +546,11 @@ def entry(): go_group.add_argument( "-go", dest="go", - required=False, + nargs='?', + const=True, type=Path, - default=None, - help="Contact map to be used for the Martini Go model." - "Currently, only one format is supported. See docs.", + help="Use Martini Go model. Accepts either an input file from the server, " + "or just provide the flag to calculate as part of Martinize." ) go_group.add_argument( "-go-eps", @@ -581,6 +581,28 @@ def entry(): help=("Minimum graph distance (similar sequence distance) below which" "contacts are removed. "), ) + go_group.add_argument( + "-go-write-file", + dest="go_write_file", + nargs='?', + const=True, + type=Path, + help=("Write out contact map to file if calculating as part of Martinize2.") + ) + go_group.add_argument( + "-go-backbone", + dest="go_backbone", + default="BB", + type=str, + help=("Name of protein backbone bead on which to place a virtual interaction go site") + ) + go_group.add_argument( + "-go-atomname", + dest="go_atomname", + default="CA", + type=str, + help=("Name of the virtual interaction go site atom") + ) water_group = parser.add_argument_group("Apply water bias.") water_group.add_argument( @@ -967,6 +989,24 @@ def entry(): elif args.cystein_bridge != "auto": vermouth.AddCysteinBridgesThreshold(args.cystein_bridge).run_system(system) + if args.go: + system = vermouth.MergeAllMolecules().run_system(system) + # need this here because have to get contact map at atomistic resolution + if isinstance(args.go, Path): + LOGGER.info("Reading Go model contact map.", type="step") + read_go_map(system=system, file_path=args.go) + else: + LOGGER.info("Generating Go model contact map.", type="step") + if args.go_write_file: + if isinstance(args.go_write_file, Path): + go_file_path = str(args.go_write_file) + else: + go_file_path = "contact_map_martinize.out" + else: + go_file_path = False + GenerateContactMap(write_file=go_file_path).run_system(system) + + # Run martinize on the system. system = martinize( system, @@ -988,18 +1028,17 @@ def entry(): vermouth.ApplyPosres(node_selector, args.posres_fc).run_system(system) # Generate the Go model if required - if args.go: + if system.go_params["go_map"]: go_name_prefix = args.molname - LOGGER.info("Reading Go model contact map.", type="step") - go_map = read_go_map(args.go) LOGGER.info("Generating the Go model.", type="step") GoPipeline.run_system(system, moltype=go_name_prefix, - contact_map=go_map, cutoff_short=args.go_low, cutoff_long=args.go_up, go_eps=args.go_eps, - res_dist=args.go_res_dist,) + res_dist=args.go_res_dist, + go_anchor_bead=args.go_backbone, + go_atomname=args.go_atomname) defines = ("GO_VIRT",) itp_paths = {"atomtypes": "go_atomtypes.itp", diff --git a/doc/source/tutorials/go_models.rst b/doc/source/tutorials/go_models.rst index e4a781075..3b21197b7 100644 --- a/doc/source/tutorials/go_models.rst +++ b/doc/source/tutorials/go_models.rst @@ -15,27 +15,48 @@ the form of Lennard-Jones interactions, which are written as an extra file to be The Gō model is described in the help:: Virtual site based GoMartini: - -go GO Contact map to be used for the Martini Go model. Currently, only one format is supported. See docs. (default: None) + -go [GO] Use Martini Go model. Accepts either an input file from the server, or just provide the flag to + calculate as part of Martinize. (default: None) -go-eps GO_EPS The strength of the Go model structural bias in kJ/mol. (default: 9.414) - -go-moltype GOVS_MOLTYPE - Set the name of the molecule when using Virtual Sites GoMartini. (default: molecule_0) -go-low GO_LOW Minimum distance (nm) below which contacts are removed. (default: 0.3) -go-up GO_UP Maximum distance (nm) above which contacts are removed. (default: 1.1) -go-res-dist GO_RES_DIST Minimum graph distance (similar sequence distance) below which contacts are removed. (default: 3) + -go-write-file [GO_WRITE_FILE] + Write out contact map to file if calculating as part of Martinize2. (default: None) + -go-backbone GO_BACKBONE + Name of protein backbone bead on which to place a virtual interaction go site (default: BB) + -go-atomname GO_ATOMNAME + Name of the virtual interaction go site atom (default: CA) + +To add a Gō model to your protein, the first step is to calculate the contact map of your protein. +The contact map can be obtained in two ways. Firstly, by uploading it +to the `web server `_, and downloading the associated ``contact_map.out`` file. +Alternatively, with a version of Martinize2 ≥ 0.13.0 the contact map can be calculated directly without the need for +any external processes. While the implementations of the contact algorithm are identical, the Martinize2 implementation +may be relatively slow for larger systems. Typically for proteins with fewer than 1000 residues, the calculation of the +contact map as part of Martinize2 will add up to a minute of extra calculation. Note that while the implementations of +the main algorithm are identical, there may be small differences in the resulting contact map files due to assumptions +the server makes about the format of input pdb files, which the implementation in Martinize2 overcomes. If you want +to check the contact map that Martinize2 has calculated, you can write it out using the ``-go-write-file`` argument. +While the contact map files may have small differences, it is likely that they will still result in the same non-bonded +file outputs, a result of how symmetrical contacts are further identified in the definition of the Gō model. + +The go model is then applied to the protein using the ``-go`` argument of martinize2. If you have used a contact map +from the server, give the path to the contact map file as the argument: -To add a Gō model to your protein, the first step is to calculate the contact map of your protein by uploading it -to the `web server `_. +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -go contact_map.out`` -The contact map is then used in your martinize2 command: +Otherwise the contact map is calculated as part of Martinize2 by just specifying the ``-go`` argument: -``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -go contact_map.out`` +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -go`` Without any further additions, this will: - 1) Generate virtual sites with the atomname ``CA`` directly on top of all the backbone beads in your protein. - Each ``CA`` atom has an underlying atomtype (see below), which has a default name specified using the - ``-go-moltype`` flag. + 1) Generate virtual sites with the atomname ``CA`` directly on top of all the backbone beads ``BB`` in your protein. + The atomname and the name of the backbone bead are controlled using the ``-go-atomname`` and ``-go-backbone`` flags + respectively. Each ``CA`` atom has an underlying atomtype (see below), which has a default name inherited from the + ``-name`` flag. 2) Use the contact map to generate a set of non-bonded parameters between specific pairs of ``CA`` atoms in your molecule with strength 9.414 kJ/mol (changed through the ``-go-eps`` flag). 3) Eliminate any contacts which are shorter than 0.3 nm and longer than 1.1 nm, or are closer than 3 residues in the @@ -51,23 +72,23 @@ interactions between them. For example, ``go_atomtypes.itp`` looks like any other ``[ atomtypes ]`` directive:: [ atomtypes ] - molecule_0_1 0.0 0 A 0.00000000 0.00000000 - molecule_0_2 0.0 0 A 0.00000000 0.00000000 - molecule_0_3 0.0 0 A 0.00000000 0.00000000 - molecule_0_4 0.0 0 A 0.00000000 0.00000000 - molecule_0_5 0.0 0 A 0.00000000 0.00000000 + molecule_1 0.0 0 A 0.00000000 0.00000000 + molecule_2 0.0 0 A 0.00000000 0.00000000 + molecule_3 0.0 0 A 0.00000000 0.00000000 + molecule_4 0.0 0 A 0.00000000 0.00000000 + molecule_5 0.0 0 A 0.00000000 0.00000000 ... Similarly, ``go_nbparams.itp`` looks like any ``[ nonbond_params ]`` directive (obviously, the exact parameters here depend on your protein):: [ nonbond_params ] - molecule_0_17 molecule_0_13 1 0.59354169 9.41400000 ;go bond 0.666228018941817 - molecule_0_18 molecule_0_14 1 0.53798937 9.41400000 ;go bond 0.6038726468003999 - molecule_0_19 molecule_0_15 1 0.51270658 9.41400000 ;go bond 0.5754936778307316 - molecule_0_22 molecule_0_15 1 0.73815666 9.41400000 ;go bond 0.8285528398039018 - molecule_0_22 molecule_0_18 1 0.54218134 9.41400000 ;go bond 0.6085779754055839 - molecule_0_23 molecule_0_19 1 0.53307395 9.41400000 ;go bond 0.5983552758317587 + molecule_17 molecule_0_13 1 0.59354169 9.41400000 ;go bond 0.666228018941817 + molecule_18 molecule_0_14 1 0.53798937 9.41400000 ;go bond 0.6038726468003999 + molecule_19 molecule_0_15 1 0.51270658 9.41400000 ;go bond 0.5754936778307316 + molecule_22 molecule_0_15 1 0.73815666 9.41400000 ;go bond 0.8285528398039018 + molecule_22 molecule_0_18 1 0.54218134 9.41400000 ;go bond 0.6085779754055839 + molecule_23 molecule_0_19 1 0.53307395 9.41400000 ;go bond 0.5983552758317587 ... To activate your Gō model for use in Gromacs, the `martini_v3.0.0.itp` master itp needs the additional files included. @@ -125,6 +146,35 @@ not truly as intermolecular forces in the system as a whole. For more detail on see the paper by `Korshunova et al. `_. +Multiple Go models in the same system +------------------------------------- + +If you have several different proteins that you have martinized with their own Go models, then several extra steps are +required to ensure that they can be simulated together. + +Firstly, when the proteins are coarse grained with Martinize2, the `-name` flag must be used to ensure that all the virtual +sites created for the purposes of the Go model have unique names and atomtypes. For example:: + + martinize2 -f protein.pdb -x cg.pdb -o topol.top -go contact_map.out -name my_protein + +will ensure that the atoms created to apply Go sites to are names `my_protein_{0..n}` for a protein of n residues. + +Having martinized the proteins in this way, all the `go_atomtypes.itp` and `go_nbparams.itp` files generated for each +protein should be concatenated into a single file, which may then be included in the master force field file as +described above. + +Note on multiple Go models +-------------------------- + +While the Go model is expressed as a set of interactions between Go sites on a protein, interactions are not +generally extended over all copies of a protein. That is, if a simulation is set up with several copies of a +multimeric protein where the monomers are held together by a Go model, Gromacs will not permit the multimers +to "fall apart" for monomers to find other monomers that were initially in other complexes. This limitation is +a result of the nature of the Gromacs itp format, with the Go interactions described within each `[ moleculetype ]` +directive. This issue is discussed more extensively in a recent paper by `Korshunova et al. `_. + + + Visualising Go networks ---------------------------- diff --git a/vermouth/rcsu/contact_map.py b/vermouth/rcsu/contact_map.py index 111f0c94f..ec1dfaa76 100644 --- a/vermouth/rcsu/contact_map.py +++ b/vermouth/rcsu/contact_map.py @@ -1,4 +1,4 @@ -# Copyright 2023 University of Groningen +# Copyright 2024 University of Groningen # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -12,19 +12,710 @@ # See the License for the specific language governing permissions and # limitations under the License. +from ..processors.processor import Processor +import numpy as np +from scipy.spatial.distance import euclidean +from scipy.spatial import cKDTree as KDTree +from ..graph_utils import make_residue_graph +from itertools import product +from vermouth.file_writer import deferred_open +from collections import defaultdict +from vermouth import __version__ as VERSION + +# BOND TYPE +# Types of contacts: +# HB -- 1 -- hydrogen-bond +# PH -- 2 -- hydrophobic +# AR -- 3 -- aromatic - contacts between aromatic rings +# IB -- 4 -- ionic bridge - contacts created by two atoms with different charges +# DC -- 5 -- destabilizing contact - contacts which are in general repulsive +# OT -- 6 -- denotes negligible other contacts. +# 1-HB,2-PH,3-AR,4-IP,5-DC,6-OT +BOND_TYPE = np.array([[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 1, 1, 1, 5, 5, 6, 6, 6, 1, 1], + [0, 1, 5, 1, 5, 5, 6, 6, 6, 1, 5], + [0, 1, 1, 5, 5, 5, 6, 6, 6, 5, 1], + [0, 5, 5, 5, 2, 2, 6, 6, 6, 5, 5], + [0, 5, 5, 5, 2, 3, 6, 6, 6, 5, 5], + [0, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6], + [0, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6], + [0, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6], + [0, 1, 1, 5, 5, 5, 6, 6, 6, 5, 4], + [0, 1, 5, 1, 5, 5, 6, 6, 6, 4, 5]]) + +PROTEIN_MAP = { + "ALA": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0} + }, + "ARG": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 4}, + 'CD': {'vrad': 1.88, 'atype': 7}, + 'NE': {'vrad': 1.64, 'atype': 3}, + 'CZ': {'vrad': 1.61, 'atype': 6}, + 'NH1': {'vrad': 1.64, 'atype': 3}, + 'NH2': {'vrad': 1.64, 'atype': 3}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0} + }, + "ASN": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.61, 'atype': 6}, + 'OD1': {'vrad': 1.42, 'atype': 2}, + 'ND2': {'vrad': 1.64, 'atype': 3}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "ASP": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.61, 'atype': 6}, + 'OD1': {'vrad': 1.46, 'atype': 2}, + 'OD2': {'vrad': 1.42, 'atype': 2}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "CYM": {}, + "CYX": {}, + "CYS": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'SG': {'vrad': 1.77, 'atype': 6}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "GLN": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 4}, + 'CD': {'vrad': 1.61, 'atype': 6}, + 'OE1': {'vrad': 1.42, 'atype': 2}, + 'NE2': {'vrad': 1.64, 'atype': 3}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "GLU": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 4}, + 'CD': {'vrad': 1.61, 'atype': 6}, + 'OE1': {'vrad': 1.46, 'atype': 2}, + 'OE2': {'vrad': 1.42, 'atype': 2}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "GLY": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 6}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "HIE": {}, + "HIP": {}, + "HIS": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.61, 'atype': 5}, + 'ND1': {'vrad': 1.64, 'atype': 1}, + 'CD2': {'vrad': 1.76, 'atype': 5}, + 'CE1': {'vrad': 1.76, 'atype': 5}, + 'NE2': {'vrad': 1.64, 'atype': 1}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "ILE": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG1': {'vrad': 1.88, 'atype': 4}, + 'CG2': {'vrad': 1.88, 'atype': 4}, + 'CD': {'vrad': 1.88, 'atype': 4}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "LEU": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 4}, + 'CD1': {'vrad': 1.88, 'atype': 4}, + 'CD2': {'vrad': 1.88, 'atype': 4}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "LYS": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 4}, + 'CD': {'vrad': 1.88, 'atype': 4}, + 'CE': {'vrad': 1.88, 'atype': 7}, + 'NZ': {'vrad': 1.64, 'atype': 3}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "MET": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 4}, + 'SD': {'vrad': 1.77, 'atype': 8}, + 'CE': {'vrad': 1.88, 'atype': 4}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "PHE": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 5}, + 'CD1': {'vrad': 1.61, 'atype': 5}, + 'CD2': {'vrad': 1.76, 'atype': 5}, + 'CE1': {'vrad': 1.76, 'atype': 5}, + 'CE2': {'vrad': 1.76, 'atype': 5}, + 'CZ': {'vrad': 1.76, 'atype': 5}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "PRO": { + 'N': {'vrad': 1.64, 'atype': 6}, + 'CA': {'vrad': 1.88, 'atype': 4}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.88, 'atype': 4}, + 'CD': {'vrad': 1.88, 'atype': 4}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "SER": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 6}, + 'OG': {'vrad': 1.46, 'atype': 1}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "THR": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 6}, + 'OG1': {'vrad': 1.46, 'atype': 1}, + 'CG2': {'vrad': 1.88, 'atype': 4}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "TRP": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.61, 'atype': 5}, + 'CD1': {'vrad': 1.76, 'atype': 5}, + 'CD2': {'vrad': 1.61, 'atype': 5}, + 'NE1': {'vrad': 1.64, 'atype': 3}, + 'CE2': {'vrad': 1.61, 'atype': 5}, + 'CE3': {'vrad': 1.76, 'atype': 5}, + 'CZ2': {'vrad': 1.76, 'atype': 5}, + 'CZ3': {'vrad': 1.76, 'atype': 5}, + 'CH2': {'vrad': 1.76, 'atype': 5}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "TYR": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG': {'vrad': 1.61, 'atype': 5}, + 'CD1': {'vrad': 1.76, 'atype': 5}, + 'CD2': {'vrad': 1.76, 'atype': 5}, + 'CE1': {'vrad': 1.76, 'atype': 5}, + 'CE2': {'vrad': 1.76, 'atype': 5}, + 'CZ': {'vrad': 1.61, 'atype': 5}, + 'OH': {'vrad': 1.46, 'atype': 1}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + }, + "VAL": { + 'N': {'vrad': 1.64, 'atype': 3}, + 'CA': {'vrad': 1.88, 'atype': 7}, + 'C': {'vrad': 1.61, 'atype': 6}, + 'O': {'vrad': 1.42, 'atype': 2}, + 'CB': {'vrad': 1.88, 'atype': 4}, + 'CG1': {'vrad': 1.88, 'atype': 4}, + 'CG2': {'vrad': 1.88, 'atype': 4}, + 'OXT': {'vrad': 1.42, 'atype': 2}, + 'default': {'vrad': 0.00, 'atype': 0}, + } +} + + +def _get_vdw_radius(resname, atomname): + """ + get the vdw radius of an atom indexed internally within a serially numbered residue + """ + try: + res_vdw = PROTEIN_MAP[resname] + except KeyError: + return 0.00 + + try: + atom_vdw = res_vdw[atomname] + except KeyError: + atom_vdw = res_vdw['default'] + return atom_vdw['vrad'] + + +def _get_atype(resname, atomname): + """ + get the vdw radius of an atom indexed internally within a serially numbered residue + """ + try: + res_vdw = PROTEIN_MAP[resname] + except KeyError: + return 0 + + try: + atom_vdw = res_vdw[atomname] + except KeyError: + atom_vdw = res_vdw['default'] + + return atom_vdw['atype'] + + +def _make_surface(position, fiba, fibb, vrad): + """ + Generate points on a sphere using Fibonacci points + + position: np.array + shape (3,) array of an atomic position to build a sphere around + fiba: int. n-1 fibonacci number to build number of points on sphere + fibb: int. n fibonacci number to build number of points on sphere + vrad: float. VdW radius of the input atom to build a sphere around. + + position: centre of sphere + """ + + x, y, z = position + + k = np.arange(fibb) + phi_aux = (np.arange(1, fibb+1) * fiba) % fibb + phi_aux[phi_aux == 0] = fibb + theta = np.arccos(1.0 - 2.0 * k / fibb) + phi = 2.0 * np.pi * phi_aux / fibb + surface_x = x + vrad * np.sin(theta) * np.cos(phi) + surface_y = y + vrad * np.sin(theta) * np.sin(phi) + surface_z = z + vrad * np.cos(theta) + surface = np.stack((surface_x, surface_y, surface_z), axis=-1) + + return surface + + +def atom2res(arrin, nresidues, atom_map, norm=False): + ''' + take an array with atom level data and sum the entries over within the residue + ''' + + out = np.zeros((nresidues, nresidues)) + for res_idx, res_jdx in product(atom_map.keys(), atom_map.keys()): + atom_idxs = atom_map[res_idx] + atom_jdxs = atom_map[res_jdx][:, np.newaxis] + value = arrin[atom_idxs, atom_jdxs].sum() + out[res_idx, res_jdx] = value + + if norm: + out[out > 0] = 1 + + return out + + +def _contact_info(molecule): + """ + get the atom attributes that we need to calculate the contacts + """ + + G = make_residue_graph(molecule) + + resids = [] + chains = [] + resnames = [] + positions_all = [] + ca_pos = [] + vdw_list = [] + atypes = [] + res_serial = [] + res_idx = [] + for residue in G.nodes: + # we only need these for writing at the end + resnames.append(G.nodes[residue]['resname']) + resids.append(G.nodes[residue]['resid']) + chains.append(G.nodes[residue]['chain']) + res_idx.append(G.nodes[residue]['_res_serial']) + subgraph = G.nodes[residue]['graph'] + + for atom in sorted(subgraph.nodes): + position = subgraph.nodes[atom].get('position', [np.nan]*3) + if np.isfinite(position).all(): + res_serial.append(subgraph.nodes[atom]['_res_serial']) + + positions_all.append(subgraph.nodes[atom]['position'] * 10) + + vdw_list.append(_get_vdw_radius(subgraph.nodes[atom]['resname'], + subgraph.nodes[atom]['atomname'])) + atypes.append(_get_atype(subgraph.nodes[atom]['resname'], + subgraph.nodes[atom]['atomname'])) + + if subgraph.nodes[atom]['atomname'] == 'CA': + ca_pos.append(subgraph.nodes[atom]['position']) + + + vdw_list = np.array(vdw_list) + atypes = np.array(atypes) + coords = np.stack(positions_all) + res_serial = np.array(res_serial) + + resids = np.array(resids) + chains = np.array(chains) + resnames = np.array(resnames) + res_idx = np.array(res_idx) + + # 2) find the number of residues that we have + nresidues = len(G) + + return vdw_list, atypes, coords, res_serial, resids, chains, resnames, res_idx, ca_pos, nresidues, G + +def _calculate_overlap(coords_tree, vdw_list, natoms, vdw_max, alpha=1.24): + """ + Find enlarged (OV) overlap contacts + + coords_tree: KDTree + KDTree of the input coordinates + vdw_list: list + list of vdw radii of the input coordinates + natoms: int + number of atoms in the molecule + vdw_max: float + maximum possible vdw radius of atoms + alpha: float + Enlargement factor for attraction effects + """ + over = np.zeros((natoms, natoms)) + over_sdm = coords_tree.sparse_distance_matrix(coords_tree, 2 * vdw_max * alpha) + for (idx, jdx), distance_between in over_sdm.items(): + if idx != jdx: + if distance_between < (vdw_list[idx] + vdw_list[jdx]) * alpha: + over[idx, jdx] = 1 + return over + +def _calculate_csu(coords, vdw_list, fiba, fibb, natoms, coords_tree, vdw_max, water_radius=2.80): + """ + Calculate contacts of structural units (CSU) + + coords: Nx3 numpy array + coordinates of atoms in the molecule + vdw_list: list + vdw radii of the atoms in the molecule + fiba, fibb: int + n-1th and nth fibonacci numbers from which to generate points on a sphere around the input coordinate + natoms: int + number of atoms in the molecule + coords_tree: KDTree + KDTree of the input coordinates + vdw_max: float + maximum possible vdw radius of atoms + water_radius: float + radius of water molecule in A + + Returns: + hit_results: natoms x fibb np.array + each i,j entry is the index of the atom in coords which is the closest atom to atom i at index j of the + fibonacci sphere + + """ + + #setup arrays to keep track + hit_results = np.full((natoms, fibb), -1) + dists_counter = np.full((natoms, fibb), np.inf) + + # sparse matrix with a cutoff at the maximum possible distance for a contact + surface_sdm = coords_tree.sparse_distance_matrix(coords_tree, (2 * vdw_max) + water_radius) + # n.b. this loop works because sparse_distance_matrix is sorted by (idx, jdx) pairs + for (idx, jdx), distance_between in surface_sdm.items(): + # don't take atoms which are identical + if idx == jdx: + continue + + # check that the distance between them is shorter than the vdw sum and the water radius + if distance_between >= (vdw_list[idx] + vdw_list[jdx] + water_radius): + continue + + # Generate the fibonacci sphere for this point and make a KDTree from it + base_tree = KDTree(_make_surface(coords[idx], fiba, fibb, vdw_list[idx]+water_radius)) + + # find points on the base point sphere which are within the vdw cutoff of the target point's coordinate + res = np.array(base_tree.query_ball_point(coords[jdx], vdw_list[jdx] + water_radius)) + + # if we have any results + if len(res) > 0: + # find where the distance between the two points is smaller than the current recorded distance + # at the points which are within the cutoff + to_fill = np.where(distance_between < dists_counter[idx][res])[0] + + # record the new distances and indices of the points + dists_counter[idx][res[to_fill]] = distance_between + hit_results[idx][res[to_fill]] = jdx + + return hit_results + + +def _contact_types(hit_results, natoms, atypes): + """ + From CSU contacts, establish contact types from atomtypes + + hit_results: NxM ndarray + array for N atoms in molecule for M fibonnaci points on each atom. + Each i,j entry is the index of the atom which is the closest contact to i + natoms: int + number of atoms in the molecule + atypes: array + list of the atomtypes of each atom in the molecule + """ + + contactcounter_1 = np.zeros((natoms, natoms)) + stabilisercounter_1 = np.zeros((natoms, natoms)) + destabilisercounter_1 = np.zeros((natoms, natoms)) + + for i, j in enumerate(hit_results): + for k in j: + if k >= 0: + at1 = atypes[i] + at2 = atypes[k] + if (at1 > 0) and (at2 > 0): + contactcounter_1[i, k] += 1 + btype = BOND_TYPE[at1, at2] + if btype <= 4: + stabilisercounter_1[i, k] += 1 + if btype == 5: + destabilisercounter_1[i, k] += 1 + + return contactcounter_1, stabilisercounter_1, destabilisercounter_1 + +def make_atom_map(res_serial): + + atom_map = defaultdict(list) + for atom_idx, res_idx in enumerate(res_serial): + atom_map[res_idx].append(atom_idx) + for key, value in atom_map.items(): + atom_map[key] = np.array(value) + + return atom_map + +def _calculate_contacts(vdw_list, atypes, coords, res_serial, nresidues): + """ + run the contact calculation functions + + vdw_list: np.array + list of the vdw radii of the atoms in the system + atypes: np.array + list of the atom types in the system to determine the nature of contacts + coords: nx3 array + coordinates of all the atoms in the system + res_serial: np.array + list of the serial residue number of each atom in the system + nresidues: int + number of residues in the system + """ + + # some initial definitions of variables that we need + fib = 14 + fiba, fibb = 0, 1 + for _ in range(fib): + fiba, fibb = fibb, fiba + fibb + + natoms = len(coords) + + vdw_max = max(item['vrad'] for atoms in PROTEIN_MAP.values() for item in atoms.values()) + + # make the KDTree of the input coordinates + coords_tree = KDTree(coords) + + # calculate the OV contacts of the molecule + over = _calculate_overlap(coords_tree, vdw_list, natoms, vdw_max, alpha=1.24) + + # Calculate the CSU contacts of the molecule + hit_results = _calculate_csu(coords, vdw_list, fiba, fibb, natoms, coords_tree, vdw_max, water_radius=2.80) + + # find the types of contacts we have + contactcounter_1, stabilisercounter_1, destabilisercounter_1 = _contact_types(hit_results, natoms, atypes) + + atom_map = make_atom_map(res_serial) + + # transform the resolution between atoms and residues + overlapcounter_2 = atom2res(over, nresidues, atom_map, norm=True) + contactcounter_2 = atom2res(contactcounter_1, nresidues, atom_map) + stabilisercounter_2 = atom2res(stabilisercounter_1, nresidues, atom_map) + destabilisercounter_2 = atom2res(destabilisercounter_1, nresidues, atom_map) + + return overlapcounter_2, contactcounter_2, stabilisercounter_2, destabilisercounter_2 + + +def _get_contacts(nresidues, overlaps, contacts, stabilisers, destabilisers, res_idx, G): + ''' + Generate contacts list from the contact arrays calculated + + nresidues: int + number of residues in the molecule + overlaps: ndarray + nresidues x nresidues array of OV contacts in the molecule + contacts: ndarray + nresidues x nresidues array of CSU contacts in the molecule + stabilisers: ndarray + nresidues x nresidues array of CSU stabilising contacts in the molecule + destabilisers: ndarray + nresidues x nresidues array of CSU destabilising contacts in the molecule + res_idx: list + list of serial residue ids for each of the residues + G: nx.Graph + residue based graph of the molecule + ''' + contacts_list = [] + all_contacts = [] + for i1, i2 in product(np.arange(nresidues), np.arange(nresidues)): + if i1 == i2: + continue + over = overlaps[i1, i2] + cont = contacts[i1, i2] + stab = stabilisers[i1, i2] + dest = destabilisers[i1, i2] + rcsu = (stab - dest) > 0 + + if (over > 0 or cont > 0): + a = np.where(res_idx == i1)[0][0] + b = np.where(res_idx == i2)[0][0] + all_contacts.append([i1+1, i2+1, a, b, over, cont, stab, rcsu]) + if over == 1 or (over == 0 and rcsu): + # this is a OV or rCSU contact we take it + contacts_list.append((int(G.nodes[a]['resid']), G.nodes[a]['chain'], + int(G.nodes[b]['resid']), G.nodes[b]['chain'])) + + return contacts_list, all_contacts + + +def _write_contacts(fout, all_contacts, ca_pos, G): + ''' + write the contacts calculated to file + fout: str + path to write file to + all_contacts: list + list of lists of every contact found + ca_pos: list + list of (3,) arrays with the position of the CA atom of each residue + G: nx.Graph + residue graph of the input molecule + ''' + + header = [f"Go contact map calculated with vermouth {VERSION}\n\n"] + + header.append("Residue-Residue Contacts\n" + "\n" + "ID - atom identification\n" + "I1,I2 - serial residue id\n" + "AA - 3-letter code of aminoacid\n" + "C - chain\n" + "I(PDB) - residue number in PDB file\n" + "DCA - distance between CA\n" + "CMs - OV , CSU , oCSU , rCSU\n" + " (CSU does not take into account chemical properties of atoms)\n" + "rCSU - net contact from rCSU\n" + "Count - number of contacts between residues\n" + "\n" + " ID I1 AA C I(PDB) I2 AA C I(PDB) DCA CMs rCSU Count \n" + "=======================================================================================\n") + + msgs = [] + count = 0 + for contact in all_contacts: + count += 1 + msg = (f"R {int(count):6d} " + f"{int(contact[0]):5d} {G.nodes[contact[2]]['resname']:3s} " + f"{G.nodes[contact[2]]['chain']:1s} {int(G.nodes[contact[2]]['resid']):4d} " + f"{int(contact[1]):5d} {G.nodes[contact[3]]['resname']:3s} " + f"{G.nodes[contact[3]]['chain']:1s} {int(G.nodes[contact[3]]['resid']):4d} " + f"{euclidean(ca_pos[contact[2]], ca_pos[contact[3]])*10:9.4f} " + f"{int(contact[4]):1d} {1 if contact[5] != 0 else 0} " + f"{1 if contact[6] != 0 else 0} {1 if contact[7] else 0}" + f"{int(contact[7]): 6d} {int(contact[5]): 6d}\n") + msgs.append(msg) + message_out = ''.join(msgs) + with deferred_open(fout, "w") as f: + f.write(''.join(header)) + f.write(message_out) + + """ Read RCSU Go model contact maps. """ -def read_go_map(file_path): + +def read_go_map(system, file_path): """ Read a RCSU contact map from the c code as published in - doi:10.5281/zenodo.3817447. The format requires all - contacts to have 18 columns and the first column to be + doi:10.5281/zenodo.3817447. The format requires all + contacts to have 18 columns and the first column to be a capital R. Parameters ---------- + system: vermouth.system.System + The system to process. Is modified in-place. file_path: :class:`pathlib.Path` path to the contact map file @@ -50,4 +741,59 @@ def read_go_map(file_path): if len(contacts) == 0: raise IOError("You contact map is empty. Are you sure it has the right formatting?") + system.go_params["go_map"].append(contacts) + + +def do_contacts(molecule, write_file): + ''' + master function to calculate Go contacts + + molecule: vermouth.Molecule + molecule to calculate contacts for + write_file: bool + write the file of the contacts out + ''' + vdw_list, atypes, coords, res_serial, resids, chains, resnames, res_idx, ca_pos, nresidues, mol_graph = _contact_info( + molecule) + + overlaps, contacts, stabilisers, destabilisers = _calculate_contacts(vdw_list, + atypes, + coords, + res_serial, + nresidues) + + contacts, all_contacts = _get_contacts(nresidues, + overlaps, contacts, + stabilisers, + destabilisers, + res_idx, + mol_graph) + + if isinstance(write_file, str): + _write_contacts(write_file, all_contacts, ca_pos, mol_graph) + return contacts + + +class GenerateContactMap(Processor): + """ + Processor to generate the contact rCSU contact map for a protein from an atomistic structure + """ + def __init__(self, write_file): + self.write_file = write_file + + def run_molecule(self, molecule): + """ + Process `system`. + + Parameters + ---------- + system: vermouth.system.System + The system to process. Is modified in-place. + """ + return do_contacts(molecule, self.write_file) + + def run_system(self, system): + for molecule in system.molecules: + contacts = self.run_molecule(molecule) + system.go_params["go_map"].append(contacts) diff --git a/vermouth/rcsu/go_pipeline.py b/vermouth/rcsu/go_pipeline.py index b01bb867a..1917cb178 100644 --- a/vermouth/rcsu/go_pipeline.py +++ b/vermouth/rcsu/go_pipeline.py @@ -22,7 +22,7 @@ from .go_structure_bias import ComputeStructuralGoBias from ..processors import SetMoleculeMeta -class GoProcessorPipline(Processor): +class GoProcessorPipeline(Processor): """ Wrapping all processors for the go model. """ @@ -46,10 +46,11 @@ def run_system(self, system, **kwargs): self.prepare_run(system, moltype=kwargs['moltype']) for processor in self.processor_list: process_args = inspect.getfullargspec(processor).args - process_args_values = {arg:self.kwargs[arg] for arg in kwargs.keys() if arg in process_args} + process_args_values = {arg: self.kwargs[arg] for arg in kwargs.keys() if arg in process_args} processor(**process_args_values).run_system(system) return system -GoPipeline = GoProcessorPipline([SetMoleculeMeta, - VirtualSiteCreator, - ComputeStructuralGoBias]) + +GoPipeline = GoProcessorPipeline([SetMoleculeMeta, + VirtualSiteCreator, + ComputeStructuralGoBias]) diff --git a/vermouth/rcsu/go_structure_bias.py b/vermouth/rcsu/go_structure_bias.py index 6f7544244..d315b0fb0 100644 --- a/vermouth/rcsu/go_structure_bias.py +++ b/vermouth/rcsu/go_structure_bias.py @@ -22,6 +22,8 @@ from ..selectors import filter_minimal, select_backbone from ..gmx.topology import NonbondParam from .go_utils import get_go_type_from_attributes +from ..log_helpers import StyleAdapter, get_logger +LOGGER = StyleAdapter(get_logger(__name__)) class ComputeStructuralGoBias(Processor): """ @@ -46,12 +48,12 @@ class ComputeStructuralGoBias(Processor): replacement in the GoPipeline. """ def __init__(self, - contact_map, cutoff_short, cutoff_long, go_eps, res_dist, moltype, + system=None, res_graph=None): """ Initialize the Processor with arguments required @@ -85,7 +87,6 @@ def __init__(self, magic number for Go contacts from the old GoVirt script. """ - self.contact_map = contact_map self.cutoff_short = cutoff_short self.cutoff_long = cutoff_long self.go_eps = go_eps @@ -93,7 +94,7 @@ def __init__(self, self.moltype = moltype # don't modify self.res_graph = None - self.system = None + self.system = system self.__chain_id_to_resnode = {} self.conversion_factor = 2**(1/6) @@ -116,8 +117,12 @@ def _chain_id_to_resnode(self, chain, resid): dict a dict matching the chain,resid to the self.res_graph node """ + if self.__chain_id_to_resnode: - return self.__chain_id_to_resnode[(chain, resid)] + if self.__chain_id_to_resnode.get((chain, resid), None) is not None: + return self.__chain_id_to_resnode[(chain, resid)] + else: + LOGGER.debug(stacklevel=5, msg='chain-resid pair not found in molecule') # for each residue collect the chain and residue in a dict # we use this later for identifying the residues from the @@ -131,13 +136,17 @@ def _chain_id_to_resnode(self, chain, resid): resid_key = self.res_graph.nodes[resnode].get('_old_resid') self.__chain_id_to_resnode[(chain_key, resid_key)] = resnode - return self.__chain_id_to_resnode[(chain, resid)] + if self.__chain_id_to_resnode.get((chain, resid), None) is not None: + return self.__chain_id_to_resnode[(chain, resid)] + else: + LOGGER.debug(stacklevel=5, msg='chain-resid pair not found in molecule') + def contact_selector(self, molecule): """ Select all contacts from the contact map that according to their distance and graph - connectivity are elegible to form a Go + connectivity are eligible to form a Go bond and create exclusions between the backbone beads of those contacts. @@ -150,55 +159,62 @@ def contact_selector(self, molecule): list[(collections.abc.Hashable, collections.abc.Hashable, float)] list of node keys and distance """ - # distance_matrix of elegible pairs as tuple(node, node, dist) + # distance_matrix of eligible pairs as tuple(node, node, dist) contact_matrix = [] - # distance_matrix of elegible symmetrical pairs as tuple(node, node, dist) + # distance_matrix of eligible symmetrical pairs as tuple(node, node, dist) symmetrical_matrix = [] # find all pairs of residues that are within bonded distance of # self.res_dist connected_pairs = dict(nx.all_pairs_shortest_path_length(self.res_graph, - cutoff=self.res_dist)) - for contact in self.contact_map: + cutoff=self.res_dist)) + bad_chains_warning = False + for contact in self.system.go_params["go_map"][0]: resIDA, chainA, resIDB, chainB = contact # identify the contact in the residue graph based on # chain ID and resid resA = self._chain_id_to_resnode(chainA, resIDA) resB = self._chain_id_to_resnode(chainB, resIDB) # make sure that both residues are not connected - # note: contacts should be symmteric so we only + # note: contacts should be symmetric so we only # check against one - if resB not in connected_pairs[resA]: - # now we lookup the backbone nodes within the residue contact - bb_node_A = next(filter_minimal(self.res_graph.nodes[resA]['graph'], select_backbone)) - bb_node_B = next(filter_minimal(self.res_graph.nodes[resB]['graph'], select_backbone)) - # compute the distance between bb-beads - dist = np.linalg.norm(molecule.nodes[bb_node_A]['position'] - - molecule.nodes[bb_node_B]['position']) - # verify that the distance between BB-beads satisfies the - # cut-off criteria - if self.cutoff_long > dist > self.cutoff_short: - atype_a = next(get_go_type_from_attributes(self.res_graph.nodes[resA]['graph'], - _old_resid=resIDA, - chain=chainA, - prefix=self.moltype)) - atype_b = next(get_go_type_from_attributes(self.res_graph.nodes[resB]['graph'], - _old_resid=resIDB, - chain=chainB, - prefix=self.moltype)) - # Check if symmetric contact has already been processed before - # and if so, we append the contact to the final symmetric contact matrix - # and add the exclusions. Else, we add to the full valid contact_matrix - # and continue searching. - if (atype_b, atype_a, dist) in contact_matrix: - # generate backbone backbone exclusions - # perhaps one day can be it's own function - excl = Interaction(atoms=(bb_node_A, bb_node_B), - parameters=[], meta={"group": "Go model exclusion"}) - molecule.interactions['exclusions'].append(excl) - symmetrical_matrix.append((atype_a, atype_b, dist)) - else: - contact_matrix.append((atype_a, atype_b, dist)) + if (resA is not None) and (resB is not None): + if resB not in connected_pairs[resA]: + # now we lookup the backbone nodes within the residue contact + bb_node_A = next(filter_minimal(self.res_graph.nodes[resA]['graph'], select_backbone)) + bb_node_B = next(filter_minimal(self.res_graph.nodes[resB]['graph'], select_backbone)) + # compute the distance between bb-beads + dist = np.linalg.norm(molecule.nodes[bb_node_A]['position'] - + molecule.nodes[bb_node_B]['position']) + # verify that the distance between BB-beads satisfies the + # cut-off criteria + if self.cutoff_long > dist > self.cutoff_short: + atype_a = next(get_go_type_from_attributes(self.res_graph.nodes[resA]['graph'], + _old_resid=resIDA, + chain=chainA, + prefix=self.moltype)) + atype_b = next(get_go_type_from_attributes(self.res_graph.nodes[resB]['graph'], + _old_resid=resIDB, + chain=chainB, + prefix=self.moltype)) + # Check if symmetric contact has already been processed before + # and if so, we append the contact to the final symmetric contact matrix + # and add the exclusions. Else, we add to the full valid contact_matrix + # and continue searching. + if (atype_b, atype_a, dist) in contact_matrix: + # generate backbone-backbone exclusions + # perhaps one day can be its own function + excl = Interaction(atoms=(bb_node_A, bb_node_B), + parameters=[], meta={"group": "Go model exclusion"}) + molecule.interactions['exclusions'].append(excl) + symmetrical_matrix.append((atype_a, atype_b, dist)) + else: + contact_matrix.append((atype_a, atype_b, dist)) + else: + if bad_chains_warning == False: + LOGGER.warning("Mismatch between chain IDs in pdb and contact map. This probably means the " + "chain IDs are missing in the pdb and the contact map has all chains = Z.") + bad_chains_warning = True return symmetrical_matrix def compute_go_interaction(self, contacts): diff --git a/vermouth/rcsu/go_vs_includes.py b/vermouth/rcsu/go_vs_includes.py index a65920ab1..1d1d44365 100644 --- a/vermouth/rcsu/go_vs_includes.py +++ b/vermouth/rcsu/go_vs_includes.py @@ -40,8 +40,10 @@ class VirtualSiteCreator(Processor): Assign molecule type names to the molecules in a system. :func:`add_virtual_sites` """ - def __init__(self): + def __init__(self, go_anchor_bead='BB', go_atomname='CA'): self.system = None + self.backbone = go_anchor_bead + self.atomname = go_atomname def run_molecule(self, molecule): moltype = molecule.meta.get('moltype') @@ -50,9 +52,13 @@ def run_molecule(self, molecule): if not self.system: raise ValueError('This processor requires a system.') + # add citations for the go model here molecule.citations.add('M3_GO') - self.add_virtual_sites(molecule, prefix=moltype) + self.add_virtual_sites(molecule, + prefix=moltype, + backbone=self.backbone, + atomname=self.atomname) return molecule @@ -61,11 +67,11 @@ def run_system(self, system): LOGGER.info("Adding Virtual Sites to backbone beads.", type="step") super().run_system(system) - def add_virtual_sites(self, molecule, prefix, backbone='BB', atomname='CA', charge=0): + def add_virtual_sites(self, molecule, prefix, backbone, atomname, charge=0): """ Add the virtual sites for GoMartini in the molecule. - One virtual site is added per backbone bead of the the Martini protein. + One virtual site is added per backbone bead of the Martini protein. Each virtual site copies the resid, resname, and chain of the backbone bead. It also copies the *reference* to the position array, so the virtual site position follows if the backbone bead is translated. The virtual sites diff --git a/vermouth/system.py b/vermouth/system.py index b1e7d9fa9..b5c19d2cd 100644 --- a/vermouth/system.py +++ b/vermouth/system.py @@ -32,6 +32,7 @@ def __init__(self, force_field=None): self._force_field = None self.force_field = force_field self.gmx_topology_params = defaultdict(list) + self.go_params = defaultdict(list) @property def force_field(self): diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/README b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/README new file mode 100644 index 000000000..857376c76 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/README @@ -0,0 +1,10 @@ +### DETAILS: + +# Original PDB CODE: 3LZT +# Structure from X-ray crystallography experiment. +# Select atoms with occupancy higuer than 0.5 + +### TEST: + +# -ff martini 3001 +# internal go map calculation \ No newline at end of file diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/aa.pdb b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/aa.pdb new file mode 100644 index 000000000..39371e9a6 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/aa.pdb @@ -0,0 +1,1549 @@ +HEADER HYDROLASE(O-GLYCOSYL) 10-JAN-92 1HEL +TITLE STRUCTURAL AND THERMODYNAMIC ANALYSIS OF COMPENSATING MUTATIONS WITHIN +TITLE 2 THE CORE OF CHICKEN EGG WHITE LYSOZYME +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: HEN EGG WHITE LYSOZYME; +COMPND 3 CHAIN: A; +COMPND 4 EC: 3.2.1.17; +COMPND 5 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; +SOURCE 3 ORGANISM_COMMON: CHICKEN; +SOURCE 4 ORGANISM_TAXID: 9031; +SOURCE 5 ORGAN: EGG +KEYWDS HYDROLASE(O-GLYCOSYL) +EXPDTA X-RAY DIFFRACTION +AUTHOR K.P.WILSON,B.A.MALCOLM,B.W.MATTHEWS +REVDAT 3 16-NOV-11 1HEL 1 VERSN HETATM +REVDAT 2 24-FEB-09 1HEL 1 VERSN +REVDAT 1 31-OCT-93 1HEL 0 +JRNL AUTH K.P.WILSON,B.A.MALCOLM,B.W.MATTHEWS +JRNL TITL STRUCTURAL AND THERMODYNAMIC ANALYSIS OF COMPENSATING +JRNL TITL 2 MUTATIONS WITHIN THE CORE OF CHICKEN EGG WHITE LYSOZYME. +JRNL REF J.BIOL.CHEM. V. 267 10842 1992 +JRNL REFN ISSN 0021-9258 +JRNL PMID 1587860 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH B.A.MALCOLM,K.P.WILSON,B.W.MATTHEWS,J.F.KIRSCH,A.C.WILSON +REMARK 1 TITL ANCESTRAL LYSOZYMES RECONSTRUCTED, NEUTRALITY TESTED, AND +REMARK 1 TITL 2 THERMOSTABILITY LINKED TO HYDROCARBON PACKING +REMARK 1 REF NATURE V. 344 86 1990 +REMARK 1 REFN ISSN 0028-0836 +REMARK 2 +REMARK 2 RESOLUTION. 1.70 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : TNT +REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : NULL +REMARK 3 +REMARK 3 USING DATA ABOVE SIGMA CUTOFF. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING + TEST SET) : 0.152 +REMARK 3 R VALUE (WORKING SET) : NULL +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 +REMARK 3 USING ALL DATA, NO SIGMA CUTOFF. +REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL +REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE (NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL +REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1001 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 0 +REMARK 3 SOLVENT ATOMS : 185 +REMARK 3 +REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT +REMARK 3 BOND LENGTHS (A) : 0.019 ; NULL ; NULL +REMARK 3 BOND ANGLES (DEGREES) : 2.400 ; NULL ; NULL +REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL +REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL +REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL +REMARK 3 +REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELING. +REMARK 3 METHOD USED : NULL +REMARK 3 KSOL : NULL +REMARK 3 BSOL : NULL +REMARK 3 +REMARK 3 RESTRAINT LIBRARIES. +REMARK 3 STEREOCHEMISTRY : NULL +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1HEL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : NULL +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : NULL +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL +REMARK 200 RESOLUTION RANGE HIGH (A) : NULL +REMARK 200 RESOLUTION RANGE LOW (A) : NULL +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : NULL +REMARK 200 DATA REDUNDANCY : NULL +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 40.52 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,-Y,Z+1/2 +REMARK 290 3555 -Y+1/2,X+1/2,Z+3/4 +REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4 +REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4 +REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4 +REMARK 290 7555 Y,X,-Z +REMARK 290 8555 -Y,-X,-Z+1/2 +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 18.95000 +REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 39.55000 +REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 39.55000 +REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 28.42500 +REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 39.55000 +REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 39.55000 +REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 9.47500 +REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 39.55000 +REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 39.55000 +REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 28.42500 +REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 39.55000 +REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 39.55000 +REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 9.47500 +REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 18.95000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 375 +REMARK 375 SPECIAL POSITION +REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS +REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL +REMARK 375 POSITIONS. +REMARK 375 +REMARK 375 ATOM RES CSSEQI +REMARK 375 HOH A 318 LIES ON A SPECIAL POSITION. +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC +REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 +REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A +REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 +REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE +REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. +REMARK 500 +REMARK 500 DISTANCE CUTOFF: +REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS +REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE +REMARK 500 O HOH A 275 O HOH A 275 8555 0.35 +REMARK 500 O HOH A 203 O HOH A 203 7556 1.38 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 ARG A 5 NE - CZ - NH1 ANGL. DEV. = 4.8 DEGREES +REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES +REMARK 500 ASP A 18 CB - CG - OD1 ANGL. DEV. = 8.7 DEGREES +REMARK 500 ASP A 18 CB - CG - OD2 ANGL. DEV. = -8.1 DEGREES +REMARK 500 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES +REMARK 500 ASP A 52 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES +REMARK 500 ARG A 61 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES +REMARK 500 ARG A 73 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES +REMARK 500 ASP A 87 CB - CG - OD1 ANGL. DEV. = 5.6 DEGREES +REMARK 500 ASP A 119 CB - CG - OD2 ANGL. DEV. = -5.6 DEGREES +REMARK 500 ARG A 128 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 ARG A 68 19.50 -141.12 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 525 +REMARK 525 SOLVENT +REMARK 525 +REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT +REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST +REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT +REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE +REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; +REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE +REMARK 525 NUMBER; I=INSERTION CODE): +REMARK 525 +REMARK 525 M RES CSSEQI +REMARK 525 HOH A 188 DISTANCE = 6.89 ANGSTROMS +REMARK 525 HOH A 189 DISTANCE = 6.32 ANGSTROMS +REMARK 525 HOH A 190 DISTANCE = 5.68 ANGSTROMS +REMARK 525 HOH A 228 DISTANCE = 6.51 ANGSTROMS +REMARK 525 HOH A 230 DISTANCE = 5.30 ANGSTROMS +REMARK 525 HOH A 243 DISTANCE = 5.19 ANGSTROMS +REMARK 525 HOH A 249 DISTANCE = 6.99 ANGSTROMS +REMARK 525 HOH A 258 DISTANCE = 6.92 ANGSTROMS +REMARK 525 HOH A 268 DISTANCE = 8.36 ANGSTROMS +REMARK 525 HOH A 278 DISTANCE = 6.81 ANGSTROMS +REMARK 525 HOH A 304 DISTANCE = 7.48 ANGSTROMS +REMARK 525 HOH A 305 DISTANCE = 6.21 ANGSTROMS +REMARK 525 HOH A 308 DISTANCE = 19.71 ANGSTROMS +DBREF 1HEL A 1 129 UNP P00698 LYSC_CHICK 19 147 +SEQRES 1 A 129 LYS VAL PHE GLY ARG CYS GLU LEU ALA ALA ALA MET LYS +SEQRES 2 A 129 ARG HIS GLY LEU ASP ASN TYR ARG GLY TYR SER LEU GLY +SEQRES 3 A 129 ASN TRP VAL CYS ALA ALA LYS PHE GLU SER ASN PHE ASN +SEQRES 4 A 129 THR GLN ALA THR ASN ARG ASN THR ASP GLY SER THR ASP +SEQRES 5 A 129 TYR GLY ILE LEU GLN ILE ASN SER ARG TRP TRP CYS ASN +SEQRES 6 A 129 ASP GLY ARG THR PRO GLY SER ARG ASN LEU CYS ASN ILE +SEQRES 7 A 129 PRO CYS SER ALA LEU LEU SER SER ASP ILE THR ALA SER +SEQRES 8 A 129 VAL ASN CYS ALA LYS LYS ILE VAL SER ASP GLY ASN GLY +SEQRES 9 A 129 MET ASN ALA TRP VAL ALA TRP ARG ASN ARG CYS LYS GLY +SEQRES 10 A 129 THR ASP VAL GLN ALA TRP ILE ARG GLY CYS ARG LEU +FORMUL 2 HOH *185(H2 O) +HELIX 1 H1 GLY A 4 GLY A 16 1 13 +HELIX 2 H2 LEU A 25 PHE A 34 1 10 +HELIX 3 H3 PRO A 79 LEU A 84 5 6 +HELIX 4 H4 ILE A 88 SER A 100 1 13 +HELIX 5 H5 GLY A 104 TRP A 108 5 5 +HELIX 6 H6 VAL A 109 ARG A 114 1 6 +HELIX 7 H7 VAL A 120 ILE A 124 5 5 +SHEET 1 S1 3 ALA A 42 ASN A 46 0 +SHEET 2 S1 3 GLY A 49 GLY A 54 -1 O SER A 50 N ASN A 46 +SHEET 3 S1 3 LEU A 56 SER A 60 -1 O SER A 60 N THR A 51 +SSBOND 1 CYS A 6 CYS A 127 1555 1555 1.99 +SSBOND 2 CYS A 30 CYS A 115 1555 1555 2.11 +SSBOND 3 CYS A 64 CYS A 80 1555 1555 2.00 +SSBOND 4 CYS A 76 CYS A 94 1555 1555 2.10 +CRYST1 79.100 79.100 37.900 90.00 90.00 90.00 P 43 21 2 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.012642 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.012642 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.026385 0.00000 +ATOM 1 N LYS A 1 3.294 10.164 10.266 1.00 11.18 N +ATOM 2 CA LYS A 1 2.388 10.533 9.168 1.00 9.68 C +ATOM 3 C LYS A 1 2.438 12.049 8.889 1.00 14.00 C +ATOM 4 O LYS A 1 2.406 12.898 9.815 1.00 14.00 O +ATOM 5 CB LYS A 1 0.949 10.101 9.559 1.00 13.29 C +ATOM 6 CG LYS A 1 -0.050 10.621 8.573 1.00 13.52 C +ATOM 7 CD LYS A 1 -1.425 10.081 8.720 1.00 22.15 C +ATOM 8 CE LYS A 1 -2.370 10.773 7.722 1.00 20.23 C +ATOM 9 NZ LYS A 1 -3.776 10.439 7.933 1.00 68.72 N +ATOM 10 N VAL A 2 2.552 12.428 7.626 1.00 10.17 N +ATOM 11 CA VAL A 2 2.524 13.840 7.282 1.00 10.02 C +ATOM 12 C VAL A 2 1.120 14.180 6.770 1.00 27.84 C +ATOM 13 O VAL A 2 0.737 13.798 5.675 1.00 22.87 O +ATOM 14 CB VAL A 2 3.529 14.264 6.240 1.00 9.00 C +ATOM 15 CG1 VAL A 2 3.313 15.765 5.983 1.00 11.37 C +ATOM 16 CG2 VAL A 2 4.928 14.016 6.810 1.00 10.57 C +ATOM 17 N PHE A 3 0.333 14.851 7.573 1.00 16.35 N +ATOM 18 CA PHE A 3 -1.021 15.173 7.169 1.00 15.34 C +ATOM 19 C PHE A 3 -1.097 16.285 6.126 1.00 14.79 C +ATOM 20 O PHE A 3 -0.261 17.203 6.054 1.00 14.99 O +ATOM 21 CB PHE A 3 -1.867 15.710 8.361 1.00 14.03 C +ATOM 22 CG PHE A 3 -2.412 14.638 9.295 1.00 16.41 C +ATOM 23 CD1 PHE A 3 -1.575 14.049 10.240 1.00 14.44 C +ATOM 24 CD2 PHE A 3 -3.757 14.285 9.274 1.00 18.12 C +ATOM 25 CE1 PHE A 3 -2.065 13.116 11.135 1.00 11.11 C +ATOM 26 CE2 PHE A 3 -4.263 13.332 10.178 1.00 32.24 C +ATOM 27 CZ PHE A 3 -3.413 12.758 11.132 1.00 14.31 C +ATOM 28 N GLY A 4 -2.229 16.228 5.393 1.00 15.47 N +ATOM 29 CA GLY A 4 -2.645 17.273 4.511 1.00 13.97 C +ATOM 30 C GLY A 4 -3.456 18.261 5.350 1.00 10.95 C +ATOM 31 O GLY A 4 -4.070 17.876 6.282 1.00 16.45 O +ATOM 32 N ARG A 5 -3.414 19.518 5.009 1.00 14.28 N +ATOM 33 CA ARG A 5 -4.106 20.560 5.674 1.00 11.63 C +ATOM 34 C ARG A 5 -5.540 20.226 5.992 1.00 21.37 C +ATOM 35 O ARG A 5 -5.963 20.258 7.138 1.00 9.74 O +ATOM 36 CB ARG A 5 -3.952 21.857 4.900 1.00 13.31 C +ATOM 37 CG ARG A 5 -4.508 23.053 5.610 1.00 13.02 C +ATOM 38 CD ARG A 5 -4.414 24.335 4.775 1.00 19.72 C +ATOM 39 NE ARG A 5 -5.013 24.223 3.447 1.00 23.52 N +ATOM 40 CZ ARG A 5 -6.287 24.522 3.048 1.00 40.17 C +ATOM 41 NH1 ARG A 5 -7.248 25.009 3.841 1.00 17.54 N +ATOM 42 NH2 ARG A 5 -6.619 24.303 1.767 1.00 33.21 N +ATOM 43 N CYS A 6 -6.327 19.866 4.967 1.00 15.04 N +ATOM 44 CA CYS A 6 -7.767 19.572 5.189 1.00 12.93 C +ATOM 45 C CYS A 6 -7.997 18.269 5.916 1.00 5.10 C +ATOM 46 O CYS A 6 -8.992 18.125 6.630 1.00 13.60 O +ATOM 47 CB CYS A 6 -8.607 19.637 3.859 1.00 16.72 C +ATOM 48 SG CYS A 6 -8.669 21.273 3.104 1.00 16.68 S +ATOM 49 N GLU A 7 -7.142 17.274 5.653 1.00 7.34 N +ATOM 50 CA GLU A 7 -7.309 15.981 6.323 1.00 10.86 C +ATOM 51 C GLU A 7 -7.129 16.181 7.848 1.00 17.71 C +ATOM 52 O GLU A 7 -7.835 15.638 8.657 1.00 14.19 O +ATOM 53 CB GLU A 7 -6.187 15.048 5.880 1.00 16.19 C +ATOM 54 CG GLU A 7 -6.206 13.614 6.496 1.00 16.67 C +ATOM 55 CD GLU A 7 -4.952 12.864 6.030 1.00 32.91 C +ATOM 56 OE1 GLU A 7 -4.003 13.411 5.480 1.00 18.18 O +ATOM 57 OE2 GLU A 7 -4.992 11.578 6.219 1.00 28.07 O +ATOM 58 N LEU A 8 -6.148 16.987 8.221 1.00 14.04 N +ATOM 59 CA LEU A 8 -5.919 17.285 9.637 1.00 8.65 C +ATOM 60 C LEU A 8 -7.068 18.103 10.254 1.00 10.08 C +ATOM 61 O LEU A 8 -7.500 17.827 11.353 1.00 15.66 O +ATOM 62 CB LEU A 8 -4.607 18.084 9.809 1.00 14.88 C +ATOM 63 CG LEU A 8 -4.384 18.432 11.299 1.00 12.61 C +ATOM 64 CD1 LEU A 8 -4.110 17.104 12.053 1.00 12.51 C +ATOM 65 CD2 LEU A 8 -3.147 19.299 11.372 1.00 13.98 C +ATOM 66 N ALA A 9 -7.524 19.122 9.561 1.00 11.92 N +ATOM 67 CA ALA A 9 -8.664 19.896 9.982 1.00 10.97 C +ATOM 68 C ALA A 9 -9.841 18.971 10.304 1.00 15.73 C +ATOM 69 O ALA A 9 -10.469 19.046 11.359 1.00 13.41 O +ATOM 70 CB ALA A 9 -9.039 21.012 8.954 1.00 8.88 C +ATOM 71 N ALA A 10 -10.124 18.049 9.425 1.00 12.11 N +ATOM 72 CA ALA A 10 -11.262 17.129 9.595 1.00 12.19 C +ATOM 73 C ALA A 10 -11.034 16.206 10.780 1.00 18.02 C +ATOM 74 O ALA A 10 -11.932 15.902 11.522 1.00 17.70 O +ATOM 75 CB ALA A 10 -11.457 16.297 8.313 1.00 14.75 C +ATOM 76 N ALA A 11 -9.815 15.771 10.988 1.00 14.94 N +ATOM 77 CA ALA A 11 -9.544 14.908 12.136 1.00 12.19 C +ATOM 78 C ALA A 11 -9.651 15.641 13.494 1.00 7.51 C +ATOM 79 O ALA A 11 -10.088 15.066 14.457 1.00 12.99 O +ATOM 80 CB ALA A 11 -8.153 14.250 12.041 1.00 15.76 C +ATOM 81 N MET A 12 -9.107 16.884 13.529 1.00 10.71 N +ATOM 82 CA MET A 12 -9.160 17.683 14.710 1.00 12.27 C +ATOM 83 C MET A 12 -10.599 17.988 15.028 1.00 16.76 C +ATOM 84 O MET A 12 -10.964 17.966 16.195 1.00 17.43 O +ATOM 85 CB MET A 12 -8.385 18.996 14.563 1.00 6.96 C +ATOM 86 CG MET A 12 -6.872 18.717 14.593 1.00 7.53 C +ATOM 87 SD MET A 12 -5.971 20.286 14.351 1.00 16.25 S +ATOM 88 CE MET A 12 -4.392 19.972 15.137 1.00 11.48 C +ATOM 89 N LYS A 13 -11.421 18.239 13.985 1.00 11.66 N +ATOM 90 CA LYS A 13 -12.844 18.554 14.146 1.00 12.77 C +ATOM 91 C LYS A 13 -13.552 17.402 14.762 1.00 17.21 C +ATOM 92 O LYS A 13 -14.278 17.533 15.704 1.00 15.75 O +ATOM 93 CB LYS A 13 -13.505 18.908 12.852 1.00 14.38 C +ATOM 94 CG LYS A 13 -14.874 19.457 13.096 1.00 16.88 C +ATOM 95 CD LYS A 13 -15.519 20.062 11.867 1.00 19.73 C +ATOM 96 CE LYS A 13 -17.062 20.060 11.971 1.00 41.06 C +ATOM 97 NZ LYS A 13 -17.725 20.836 10.899 1.00 61.80 N +ATOM 98 N ARG A 14 -13.273 16.240 14.220 1.00 21.68 N +ATOM 99 CA ARG A 14 -13.878 15.021 14.667 1.00 17.17 C +ATOM 100 C ARG A 14 -13.480 14.746 16.099 1.00 27.88 C +ATOM 101 O ARG A 14 -14.217 14.129 16.823 1.00 17.70 O +ATOM 102 CB ARG A 14 -13.448 13.876 13.756 1.00 23.48 C +ATOM 103 CG ARG A 14 -14.102 12.553 14.162 1.00 51.76 C +ATOM 104 CD ARG A 14 -13.875 11.424 13.160 1.00 52.15 C +ATOM 105 NE ARG A 14 -12.616 10.730 13.354 1.00 61.79 N +ATOM 106 CZ ARG A 14 -12.406 9.681 14.156 1.00 47.00 C +ATOM 107 NH1 ARG A 14 -13.357 9.121 14.898 1.00 35.04 N +ATOM 108 NH2 ARG A 14 -11.177 9.169 14.196 1.00 55.70 N +ATOM 109 N HIS A 15 -12.300 15.219 16.498 1.00 20.13 N +ATOM 110 CA HIS A 15 -11.791 15.016 17.846 1.00 14.58 C +ATOM 111 C HIS A 15 -12.221 16.074 18.888 1.00 18.83 C +ATOM 112 O HIS A 15 -11.689 16.060 19.970 1.00 22.76 O +ATOM 113 CB HIS A 15 -10.268 14.799 17.851 1.00 23.09 C +ATOM 114 CG HIS A 15 -9.906 13.364 17.563 1.00 21.53 C +ATOM 115 ND1 HIS A 15 -9.721 12.896 16.256 1.00 28.28 N +ATOM 116 CD2 HIS A 15 -9.723 12.308 18.413 1.00 30.99 C +ATOM 117 CE1 HIS A 15 -9.422 11.580 16.350 1.00 20.50 C +ATOM 118 NE2 HIS A 15 -9.412 11.213 17.627 1.00 42.34 N +ATOM 119 N GLY A 16 -13.146 16.952 18.551 1.00 14.90 N +ATOM 120 CA GLY A 16 -13.687 17.956 19.401 1.00 16.84 C +ATOM 121 C GLY A 16 -12.871 19.227 19.554 1.00 23.06 C +ATOM 122 O GLY A 16 -13.121 20.016 20.460 1.00 19.24 O +ATOM 123 N LEU A 17 -11.922 19.491 18.685 1.00 14.25 N +ATOM 124 CA LEU A 17 -11.134 20.695 18.826 1.00 10.83 C +ATOM 125 C LEU A 17 -11.728 21.961 18.295 1.00 16.61 C +ATOM 126 O LEU A 17 -11.276 23.016 18.657 1.00 18.63 O +ATOM 127 CB LEU A 17 -9.749 20.538 18.218 1.00 14.80 C +ATOM 128 CG LEU A 17 -8.792 19.745 19.031 1.00 19.84 C +ATOM 129 CD1 LEU A 17 -7.483 19.876 18.293 1.00 22.16 C +ATOM 130 CD2 LEU A 17 -8.675 20.282 20.474 1.00 15.82 C +ATOM 131 N ASP A 18 -12.704 21.930 17.405 1.00 18.32 N +ATOM 132 CA ASP A 18 -13.261 23.178 16.884 1.00 18.68 C +ATOM 133 C ASP A 18 -13.986 23.912 17.979 1.00 19.05 C +ATOM 134 O ASP A 18 -14.952 23.375 18.512 1.00 21.74 O +ATOM 135 CB ASP A 18 -14.275 23.002 15.717 1.00 25.90 C +ATOM 136 CG ASP A 18 -14.712 24.288 15.010 1.00 37.66 C +ATOM 137 OD1 ASP A 18 -14.134 25.393 15.038 1.00 26.98 O +ATOM 138 OD2 ASP A 18 -15.751 24.055 14.248 1.00 63.41 O +ATOM 139 N ASN A 19 -13.542 25.130 18.229 1.00 12.22 N +ATOM 140 CA ASN A 19 -14.046 26.010 19.253 1.00 9.99 C +ATOM 141 C ASN A 19 -13.851 25.507 20.671 1.00 15.97 C +ATOM 142 O ASN A 19 -14.534 25.975 21.595 1.00 18.10 O +ATOM 143 CB ASN A 19 -15.518 26.259 19.032 1.00 20.32 C +ATOM 144 CG ASN A 19 -15.706 27.052 17.774 1.00 40.03 C +ATOM 145 OD1 ASN A 19 -15.227 28.183 17.693 1.00 57.25 O +ATOM 146 ND2 ASN A 19 -16.402 26.456 16.811 1.00 40.09 N +ATOM 147 N TYR A 20 -12.956 24.552 20.827 1.00 12.49 N +ATOM 148 CA TYR A 20 -12.652 24.027 22.106 1.00 8.91 C +ATOM 149 C TYR A 20 -12.037 25.159 22.929 1.00 19.06 C +ATOM 150 O TYR A 20 -10.978 25.687 22.602 1.00 16.99 O +ATOM 151 CB TYR A 20 -11.717 22.810 22.005 1.00 17.23 C +ATOM 152 CG TYR A 20 -11.532 22.151 23.355 1.00 13.76 C +ATOM 153 CD1 TYR A 20 -12.444 21.206 23.832 1.00 17.40 C +ATOM 154 CD2 TYR A 20 -10.475 22.556 24.184 1.00 24.53 C +ATOM 155 CE1 TYR A 20 -12.311 20.657 25.111 1.00 20.84 C +ATOM 156 CE2 TYR A 20 -10.331 22.023 25.461 1.00 16.26 C +ATOM 157 CZ TYR A 20 -11.259 21.078 25.922 1.00 35.41 C +ATOM 158 OH TYR A 20 -11.104 20.560 27.183 1.00 29.68 O +ATOM 159 N ARG A 21 -12.721 25.593 23.977 1.00 19.00 N +ATOM 160 CA ARG A 21 -12.250 26.715 24.791 1.00 15.05 C +ATOM 161 C ARG A 21 -12.264 27.987 24.017 1.00 8.63 C +ATOM 162 O ARG A 21 -11.450 28.877 24.295 1.00 13.69 O +ATOM 163 CB ARG A 21 -10.847 26.601 25.387 1.00 18.33 C +ATOM 164 CG ARG A 21 -10.694 25.514 26.442 1.00 27.37 C +ATOM 165 CD ARG A 21 -11.577 25.864 27.598 1.00 40.81 C +ATOM 166 NE ARG A 21 -11.597 24.902 28.676 1.00 57.85 N +ATOM 167 CZ ARG A 21 -11.253 25.330 29.884 1.00 97.15 C +ATOM 168 NH1 ARG A 21 -10.859 26.593 30.049 1.00 63.15 N +ATOM 169 NH2 ARG A 21 -11.283 24.508 30.937 1.00 68.08 N +ATOM 170 N GLY A 22 -13.173 28.076 23.045 1.00 11.97 N +ATOM 171 CA GLY A 22 -13.290 29.312 22.253 1.00 13.56 C +ATOM 172 C GLY A 22 -12.276 29.499 21.125 1.00 15.57 C +ATOM 173 O GLY A 22 -12.274 30.537 20.508 1.00 15.13 O +ATOM 174 N TYR A 23 -11.414 28.511 20.863 1.00 17.25 N +ATOM 175 CA TYR A 23 -10.419 28.584 19.787 1.00 12.17 C +ATOM 176 C TYR A 23 -10.964 27.832 18.564 1.00 7.69 C +ATOM 177 O TYR A 23 -11.097 26.573 18.581 1.00 8.57 O +ATOM 178 CB TYR A 23 -9.059 27.910 20.217 1.00 11.16 C +ATOM 179 CG TYR A 23 -8.358 28.702 21.299 1.00 14.01 C +ATOM 180 CD1 TYR A 23 -7.560 29.766 20.910 1.00 10.23 C +ATOM 181 CD2 TYR A 23 -8.534 28.427 22.652 1.00 6.77 C +ATOM 182 CE1 TYR A 23 -6.879 30.557 21.846 1.00 9.23 C +ATOM 183 CE2 TYR A 23 -7.907 29.219 23.612 1.00 10.96 C +ATOM 184 CZ TYR A 23 -7.061 30.276 23.207 1.00 12.99 C +ATOM 185 OH TYR A 23 -6.411 31.069 24.111 1.00 13.78 O +ATOM 186 N SER A 24 -11.219 28.590 17.517 1.00 12.88 N +ATOM 187 CA SER A 24 -11.730 28.032 16.253 1.00 14.99 C +ATOM 188 C SER A 24 -10.726 27.075 15.616 1.00 20.42 C +ATOM 189 O SER A 24 -9.487 27.191 15.841 1.00 9.73 O +ATOM 190 CB SER A 24 -12.060 29.179 15.305 1.00 9.90 C +ATOM 191 OG SER A 24 -10.830 29.750 14.853 1.00 17.68 O +ATOM 192 N LEU A 25 -11.267 26.110 14.822 1.00 16.10 N +ATOM 193 CA LEU A 25 -10.460 25.111 14.092 1.00 11.40 C +ATOM 194 C LEU A 25 -9.205 25.683 13.438 1.00 11.44 C +ATOM 195 O LEU A 25 -8.145 25.073 13.536 1.00 10.56 O +ATOM 196 CB LEU A 25 -11.293 24.412 12.993 1.00 13.62 C +ATOM 197 CG LEU A 25 -10.826 23.089 12.491 1.00 16.00 C +ATOM 198 CD1 LEU A 25 -10.359 22.212 13.644 1.00 15.17 C +ATOM 199 CD2 LEU A 25 -12.018 22.437 11.805 1.00 15.75 C +ATOM 200 N GLY A 26 -9.311 26.836 12.758 1.00 10.18 N +ATOM 201 CA GLY A 26 -8.169 27.388 12.084 1.00 7.13 C +ATOM 202 C GLY A 26 -6.984 27.643 12.997 1.00 9.12 C +ATOM 203 O GLY A 26 -5.854 27.610 12.555 1.00 12.61 O +ATOM 204 N ASN A 27 -7.232 27.928 14.280 1.00 10.01 N +ATOM 205 CA ASN A 27 -6.132 28.159 15.255 1.00 10.13 C +ATOM 206 C ASN A 27 -5.317 26.889 15.464 1.00 2.57 C +ATOM 207 O ASN A 27 -4.057 26.899 15.477 1.00 7.08 O +ATOM 208 CB ASN A 27 -6.688 28.636 16.631 1.00 9.13 C +ATOM 209 CG ASN A 27 -7.131 30.092 16.624 1.00 4.84 C +ATOM 210 OD1 ASN A 27 -6.292 30.979 16.582 1.00 9.37 O +ATOM 211 ND2 ASN A 27 -8.466 30.324 16.587 1.00 8.00 N +ATOM 212 N TRP A 28 -6.033 25.791 15.639 1.00 5.40 N +ATOM 213 CA TRP A 28 -5.402 24.497 15.879 1.00 5.45 C +ATOM 214 C TRP A 28 -4.584 24.047 14.657 1.00 6.38 C +ATOM 215 O TRP A 28 -3.510 23.501 14.767 1.00 7.31 O +ATOM 216 CB TRP A 28 -6.482 23.490 16.237 1.00 7.31 C +ATOM 217 CG TRP A 28 -7.149 23.849 17.539 1.00 7.66 C +ATOM 218 CD1 TRP A 28 -8.351 24.415 17.748 1.00 11.80 C +ATOM 219 CD2 TRP A 28 -6.540 23.691 18.841 1.00 9.47 C +ATOM 220 NE1 TRP A 28 -8.575 24.567 19.117 1.00 11.48 N +ATOM 221 CE2 TRP A 28 -7.475 24.139 19.807 1.00 9.56 C +ATOM 222 CE3 TRP A 28 -5.321 23.121 19.249 1.00 10.24 C +ATOM 223 CZ2 TRP A 28 -7.187 24.066 21.210 1.00 11.03 C +ATOM 224 CZ3 TRP A 28 -5.059 23.060 20.609 1.00 20.66 C +ATOM 225 CH2 TRP A 28 -5.985 23.551 21.560 1.00 9.06 C +ATOM 226 N VAL A 29 -5.166 24.262 13.469 1.00 3.89 N +ATOM 227 CA VAL A 29 -4.458 23.870 12.217 1.00 5.65 C +ATOM 228 C VAL A 29 -3.242 24.746 11.972 1.00 2.99 C +ATOM 229 O VAL A 29 -2.170 24.273 11.571 1.00 7.90 O +ATOM 230 CB VAL A 29 -5.456 23.881 11.020 1.00 7.66 C +ATOM 231 CG1 VAL A 29 -4.630 23.646 9.743 1.00 13.23 C +ATOM 232 CG2 VAL A 29 -6.516 22.751 11.149 1.00 6.73 C +ATOM 233 N CYS A 30 -3.372 26.060 12.262 1.00 2.63 N +ATOM 234 CA CYS A 30 -2.281 26.976 12.125 1.00 7.05 C +ATOM 235 C CYS A 30 -1.151 26.582 13.072 1.00 10.47 C +ATOM 236 O CYS A 30 0.054 26.552 12.766 1.00 4.93 O +ATOM 237 CB CYS A 30 -2.756 28.428 12.303 1.00 2.61 C +ATOM 238 SG CYS A 30 -1.467 29.667 12.134 1.00 10.20 S +ATOM 239 N ALA A 31 -1.521 26.283 14.306 1.00 9.82 N +ATOM 240 CA ALA A 31 -0.491 25.884 15.276 1.00 15.61 C +ATOM 241 C ALA A 31 0.235 24.607 14.849 1.00 5.07 C +ATOM 242 O ALA A 31 1.464 24.554 14.987 1.00 9.27 O +ATOM 243 CB ALA A 31 -1.089 25.781 16.704 1.00 7.85 C +ATOM 244 N ALA A 32 -0.483 23.609 14.315 1.00 7.79 N +ATOM 245 CA ALA A 32 0.162 22.357 13.855 1.00 8.61 C +ATOM 246 C ALA A 32 1.085 22.594 12.673 1.00 7.90 C +ATOM 247 O ALA A 32 2.197 22.050 12.585 1.00 9.35 O +ATOM 248 CB ALA A 32 -0.823 21.268 13.540 1.00 10.83 C +ATOM 249 N LYS A 33 0.653 23.463 11.786 1.00 7.35 N +ATOM 250 CA LYS A 33 1.542 23.795 10.635 1.00 6.50 C +ATOM 251 C LYS A 33 2.867 24.333 11.097 1.00 6.89 C +ATOM 252 O LYS A 33 3.936 23.889 10.727 1.00 10.45 O +ATOM 253 CB LYS A 33 0.863 24.886 9.776 1.00 10.32 C +ATOM 254 CG LYS A 33 1.793 25.437 8.676 1.00 13.52 C +ATOM 255 CD LYS A 33 1.927 24.485 7.491 1.00 19.87 C +ATOM 256 CE LYS A 33 3.138 24.764 6.621 1.00 27.04 C +ATOM 257 NZ LYS A 33 3.217 23.793 5.511 1.00 45.44 N +ATOM 258 N PHE A 34 2.807 25.345 11.961 1.00 9.24 N +ATOM 259 CA PHE A 34 4.029 25.958 12.436 1.00 8.96 C +ATOM 260 C PHE A 34 4.846 25.192 13.455 1.00 16.48 C +ATOM 261 O PHE A 34 6.039 25.360 13.540 1.00 14.96 O +ATOM 262 CB PHE A 34 3.856 27.469 12.721 1.00 9.21 C +ATOM 263 CG PHE A 34 3.417 28.201 11.426 1.00 11.78 C +ATOM 264 CD1 PHE A 34 4.231 28.189 10.282 1.00 11.49 C +ATOM 265 CD2 PHE A 34 2.212 28.933 11.385 1.00 12.86 C +ATOM 266 CE1 PHE A 34 3.830 28.854 9.136 1.00 12.74 C +ATOM 267 CE2 PHE A 34 1.803 29.618 10.224 1.00 13.38 C +ATOM 268 CZ PHE A 34 2.627 29.554 9.090 1.00 13.39 C +ATOM 269 N GLU A 35 4.201 24.324 14.225 1.00 9.90 N +ATOM 270 CA GLU A 35 4.889 23.543 15.263 1.00 11.92 C +ATOM 271 C GLU A 35 5.641 22.352 14.706 1.00 13.79 C +ATOM 272 O GLU A 35 6.781 22.129 15.054 1.00 8.23 O +ATOM 273 CB GLU A 35 3.839 23.026 16.259 1.00 6.00 C +ATOM 274 CG GLU A 35 3.409 24.107 17.322 1.00 11.89 C +ATOM 275 CD GLU A 35 4.516 24.690 18.200 1.00 12.03 C +ATOM 276 OE1 GLU A 35 5.640 24.296 18.226 1.00 12.97 O +ATOM 277 OE2 GLU A 35 4.167 25.730 18.876 1.00 13.03 O +ATOM 278 N SER A 36 4.983 21.591 13.819 1.00 8.49 N +ATOM 279 CA SER A 36 5.541 20.369 13.283 1.00 8.82 C +ATOM 280 C SER A 36 5.483 20.189 11.756 1.00 10.13 C +ATOM 281 O SER A 36 5.800 19.070 11.251 1.00 14.88 O +ATOM 282 CB SER A 36 4.684 19.256 13.831 1.00 7.77 C +ATOM 283 OG SER A 36 3.330 19.336 13.297 1.00 8.30 O +ATOM 284 N ASN A 37 4.975 21.223 11.050 1.00 11.55 N +ATOM 285 CA ASN A 37 4.752 21.103 9.605 1.00 8.89 C +ATOM 286 C ASN A 37 3.825 19.918 9.321 1.00 14.33 C +ATOM 287 O ASN A 37 3.972 19.215 8.320 1.00 14.19 O +ATOM 288 CB ASN A 37 6.061 21.002 8.788 1.00 20.93 C +ATOM 289 CG ASN A 37 5.851 21.458 7.334 1.00 25.83 C +ATOM 290 OD1 ASN A 37 5.061 22.365 7.057 1.00 26.84 O +ATOM 291 ND2 ASN A 37 6.474 20.759 6.397 1.00 52.87 N +ATOM 292 N PHE A 38 2.864 19.696 10.220 1.00 7.19 N +ATOM 293 CA PHE A 38 1.862 18.625 10.075 1.00 11.76 C +ATOM 294 C PHE A 38 2.411 17.214 10.168 1.00 10.63 C +ATOM 295 O PHE A 38 1.747 16.276 9.742 1.00 9.49 O +ATOM 296 CB PHE A 38 1.092 18.696 8.696 1.00 8.56 C +ATOM 297 CG PHE A 38 0.280 19.956 8.505 1.00 13.59 C +ATOM 298 CD1 PHE A 38 -0.367 20.558 9.597 1.00 8.45 C +ATOM 299 CD2 PHE A 38 0.112 20.532 7.255 1.00 17.61 C +ATOM 300 CE1 PHE A 38 -1.146 21.685 9.432 1.00 11.53 C +ATOM 301 CE2 PHE A 38 -0.664 21.687 7.081 1.00 17.65 C +ATOM 302 CZ PHE A 38 -1.316 22.268 8.162 1.00 13.17 C +ATOM 303 N ASN A 39 3.667 17.073 10.600 1.00 8.40 N +ATOM 304 CA ASN A 39 4.271 15.737 10.699 1.00 6.01 C +ATOM 305 C ASN A 39 4.101 15.211 12.158 1.00 6.81 C +ATOM 306 O ASN A 39 4.597 15.858 13.147 1.00 11.41 O +ATOM 307 CB ASN A 39 5.776 15.925 10.373 1.00 6.39 C +ATOM 308 CG ASN A 39 6.552 14.636 10.450 1.00 6.34 C +ATOM 309 OD1 ASN A 39 5.992 13.541 10.684 1.00 10.75 O +ATOM 310 ND2 ASN A 39 7.832 14.764 10.100 1.00 13.88 N +ATOM 311 N THR A 40 3.430 14.054 12.314 1.00 8.05 N +ATOM 312 CA THR A 40 3.222 13.509 13.676 1.00 10.13 C +ATOM 313 C THR A 40 4.525 13.041 14.358 1.00 8.64 C +ATOM 314 O THR A 40 4.546 12.831 15.542 1.00 12.11 O +ATOM 315 CB THR A 40 2.279 12.302 13.663 1.00 12.49 C +ATOM 316 OG1 THR A 40 2.862 11.250 12.880 1.00 10.89 O +ATOM 317 CG2 THR A 40 0.843 12.666 13.219 1.00 9.90 C +ATOM 318 N GLN A 41 5.594 12.819 13.559 1.00 6.61 N +ATOM 319 CA GLN A 41 6.860 12.308 14.019 1.00 3.67 C +ATOM 320 C GLN A 41 7.861 13.372 14.433 1.00 4.66 C +ATOM 321 O GLN A 41 8.986 13.051 14.864 1.00 8.80 O +ATOM 322 CB GLN A 41 7.463 11.344 12.979 1.00 9.30 C +ATOM 323 CG GLN A 41 6.598 10.100 12.797 1.00 12.21 C +ATOM 324 CD GLN A 41 7.402 8.999 12.104 1.00 22.47 C +ATOM 325 OE1 GLN A 41 8.254 8.393 12.763 1.00 16.54 O +ATOM 326 NE2 GLN A 41 7.257 8.847 10.744 1.00 13.11 N +ATOM 327 N ALA A 42 7.460 14.657 14.305 1.00 6.51 N +ATOM 328 CA ALA A 42 8.376 15.748 14.672 1.00 8.14 C +ATOM 329 C ALA A 42 8.824 15.710 16.237 1.00 11.70 C +ATOM 330 O ALA A 42 8.005 15.547 17.165 1.00 5.54 O +ATOM 331 CB ALA A 42 7.744 17.108 14.349 1.00 8.97 C +ATOM 332 N THR A 43 10.132 15.865 16.445 1.00 7.08 N +ATOM 333 CA THR A 43 10.705 15.992 17.773 1.00 10.42 C +ATOM 334 C THR A 43 11.694 17.112 17.692 1.00 11.09 C +ATOM 335 O THR A 43 12.280 17.411 16.646 1.00 12.80 O +ATOM 336 CB THR A 43 11.362 14.748 18.354 1.00 13.93 C +ATOM 337 OG1 THR A 43 12.360 14.429 17.435 1.00 11.09 O +ATOM 338 CG2 THR A 43 10.420 13.567 18.530 1.00 7.58 C +ATOM 339 N ASN A 44 11.894 17.801 18.808 1.00 10.77 N +ATOM 340 CA ASN A 44 12.828 18.909 18.863 1.00 6.02 C +ATOM 341 C ASN A 44 13.258 19.036 20.281 1.00 16.51 C +ATOM 342 O ASN A 44 12.426 19.127 21.185 1.00 11.61 O +ATOM 343 CB ASN A 44 12.171 20.225 18.473 1.00 13.37 C +ATOM 344 CG ASN A 44 11.932 20.272 16.966 1.00 55.95 C +ATOM 345 OD1 ASN A 44 12.883 20.299 16.146 1.00 30.16 O +ATOM 346 ND2 ASN A 44 10.659 20.233 16.594 1.00 20.67 N +ATOM 347 N ARG A 45 14.545 19.035 20.479 1.00 13.41 N +ATOM 348 CA ARG A 45 15.061 19.112 21.827 1.00 12.01 C +ATOM 349 C ARG A 45 15.250 20.555 22.252 1.00 20.93 C +ATOM 350 O ARG A 45 15.601 21.418 21.435 1.00 20.22 O +ATOM 351 CB ARG A 45 16.408 18.438 21.953 1.00 19.70 C +ATOM 352 CG ARG A 45 16.935 18.714 23.338 1.00 35.82 C +ATOM 353 CD ARG A 45 16.730 17.468 24.141 1.00 27.63 C +ATOM 354 NE ARG A 45 17.249 16.408 23.330 1.00 67.37 N +ATOM 355 CZ ARG A 45 18.249 15.588 23.641 1.00 91.84 C +ATOM 356 NH1 ARG A 45 18.868 15.589 24.830 1.00 36.08 N +ATOM 357 NH2 ARG A 45 18.624 14.698 22.716 1.00 64.26 N +ATOM 358 N ASN A 46 15.056 20.796 23.543 1.00 12.63 N +ATOM 359 CA ASN A 46 15.247 22.135 24.062 1.00 12.92 C +ATOM 360 C ASN A 46 16.508 22.245 24.900 1.00 8.11 C +ATOM 361 O ASN A 46 17.149 21.253 25.274 1.00 15.77 O +ATOM 362 CB ASN A 46 13.989 22.699 24.735 1.00 11.70 C +ATOM 363 CG ASN A 46 12.659 22.418 24.007 1.00 21.14 C +ATOM 364 OD1 ASN A 46 11.762 21.669 24.459 1.00 23.29 O +ATOM 365 ND2 ASN A 46 12.508 23.062 22.886 1.00 24.99 N +ATOM 366 N THR A 47 16.906 23.489 25.146 1.00 23.92 N +ATOM 367 CA THR A 47 18.108 23.768 25.931 1.00 39.90 C +ATOM 368 C THR A 47 17.996 23.269 27.358 1.00 25.44 C +ATOM 369 O THR A 47 18.958 22.798 27.923 1.00 34.24 O +ATOM 370 CB THR A 47 18.506 25.250 25.905 1.00 47.42 C +ATOM 371 OG1 THR A 47 17.376 26.053 26.142 1.00 38.53 O +ATOM 372 CG2 THR A 47 19.115 25.572 24.552 1.00 58.08 C +ATOM 373 N ASP A 48 16.797 23.339 27.935 1.00 20.62 N +ATOM 374 CA ASP A 48 16.626 22.832 29.261 1.00 9.90 C +ATOM 375 C ASP A 48 16.700 21.306 29.306 1.00 19.23 C +ATOM 376 O ASP A 48 16.586 20.723 30.361 1.00 22.36 O +ATOM 377 CB ASP A 48 15.349 23.377 29.887 1.00 14.78 C +ATOM 378 CG ASP A 48 14.119 22.821 29.267 1.00 19.04 C +ATOM 379 OD1 ASP A 48 14.160 21.981 28.422 1.00 28.31 O +ATOM 380 OD2 ASP A 48 13.002 23.315 29.717 1.00 28.61 O +ATOM 381 N GLY A 49 16.883 20.637 28.166 1.00 17.28 N +ATOM 382 CA GLY A 49 16.950 19.205 28.182 1.00 10.24 C +ATOM 383 C GLY A 49 15.608 18.534 27.977 1.00 14.24 C +ATOM 384 O GLY A 49 15.499 17.291 27.852 1.00 13.58 O +ATOM 385 N SER A 50 14.564 19.331 27.973 1.00 9.07 N +ATOM 386 CA SER A 50 13.311 18.716 27.712 1.00 7.32 C +ATOM 387 C SER A 50 13.217 18.531 26.131 1.00 11.52 C +ATOM 388 O SER A 50 14.085 19.016 25.374 1.00 13.96 O +ATOM 389 CB SER A 50 12.113 19.490 28.182 1.00 4.67 C +ATOM 390 OG SER A 50 12.074 20.716 27.461 1.00 9.76 O +ATOM 391 N THR A 51 12.150 17.857 25.646 1.00 11.43 N +ATOM 392 CA THR A 51 11.958 17.610 24.179 1.00 9.12 C +ATOM 393 C THR A 51 10.485 17.806 23.917 1.00 16.87 C +ATOM 394 O THR A 51 9.677 17.499 24.825 1.00 8.33 O +ATOM 395 CB THR A 51 12.363 16.177 23.757 1.00 5.49 C +ATOM 396 OG1 THR A 51 13.711 15.986 24.120 1.00 6.88 O +ATOM 397 CG2 THR A 51 12.234 15.930 22.227 1.00 7.94 C +ATOM 398 N ASP A 52 10.158 18.354 22.701 1.00 9.46 N +ATOM 399 CA ASP A 52 8.767 18.608 22.181 1.00 5.88 C +ATOM 400 C ASP A 52 8.451 17.463 21.198 1.00 5.87 C +ATOM 401 O ASP A 52 9.311 17.033 20.476 1.00 5.53 O +ATOM 402 CB ASP A 52 8.717 19.972 21.485 1.00 6.73 C +ATOM 403 CG ASP A 52 9.014 21.046 22.449 1.00 17.46 C +ATOM 404 OD1 ASP A 52 8.778 20.978 23.593 1.00 16.69 O +ATOM 405 OD2 ASP A 52 9.531 22.065 21.923 1.00 28.92 O +ATOM 406 N TYR A 53 7.279 16.908 21.280 1.00 7.33 N +ATOM 407 CA TYR A 53 6.899 15.745 20.548 1.00 9.37 C +ATOM 408 C TYR A 53 5.580 15.922 19.790 1.00 13.52 C +ATOM 409 O TYR A 53 4.554 16.399 20.326 1.00 7.94 O +ATOM 410 CB TYR A 53 6.630 14.562 21.517 1.00 7.91 C +ATOM 411 CG TYR A 53 7.865 14.099 22.242 1.00 6.82 C +ATOM 412 CD1 TYR A 53 8.335 14.742 23.399 1.00 8.88 C +ATOM 413 CD2 TYR A 53 8.618 13.027 21.749 1.00 6.30 C +ATOM 414 CE1 TYR A 53 9.548 14.382 24.006 1.00 1.83 C +ATOM 415 CE2 TYR A 53 9.846 12.646 22.351 1.00 10.07 C +ATOM 416 CZ TYR A 53 10.229 13.264 23.534 1.00 8.70 C +ATOM 417 OH TYR A 53 11.374 12.889 24.151 1.00 12.40 O +ATOM 418 N GLY A 54 5.598 15.446 18.516 1.00 11.04 N +ATOM 419 CA GLY A 54 4.390 15.347 17.710 1.00 7.71 C +ATOM 420 C GLY A 54 3.939 16.599 17.020 1.00 3.67 C +ATOM 421 O GLY A 54 4.535 17.621 17.017 1.00 8.49 O +ATOM 422 N ILE A 55 2.748 16.458 16.496 1.00 11.91 N +ATOM 423 CA ILE A 55 2.096 17.435 15.686 1.00 7.88 C +ATOM 424 C ILE A 55 1.893 18.749 16.386 1.00 10.21 C +ATOM 425 O ILE A 55 1.904 19.805 15.761 1.00 9.17 O +ATOM 426 CB ILE A 55 0.838 16.805 15.068 1.00 19.48 C +ATOM 427 CG1 ILE A 55 0.390 17.438 13.734 1.00 15.27 C +ATOM 428 CG2 ILE A 55 -0.262 16.528 16.106 1.00 16.63 C +ATOM 429 CD1 ILE A 55 -0.353 16.483 12.846 1.00 21.60 C +ATOM 430 N LEU A 56 1.765 18.677 17.706 1.00 9.90 N +ATOM 431 CA LEU A 56 1.584 19.877 18.488 1.00 7.23 C +ATOM 432 C LEU A 56 2.735 20.173 19.390 1.00 18.66 C +ATOM 433 O LEU A 56 2.660 21.074 20.200 1.00 10.73 O +ATOM 434 CB LEU A 56 0.216 19.957 19.205 1.00 11.28 C +ATOM 435 CG LEU A 56 -0.990 20.157 18.283 1.00 12.31 C +ATOM 436 CD1 LEU A 56 -2.255 19.795 19.036 1.00 11.09 C +ATOM 437 CD2 LEU A 56 -1.074 21.607 17.850 1.00 11.43 C +ATOM 438 N GLN A 57 3.804 19.441 19.202 1.00 7.01 N +ATOM 439 CA GLN A 57 5.029 19.733 19.898 1.00 9.13 C +ATOM 440 C GLN A 57 4.883 19.918 21.451 1.00 11.13 C +ATOM 441 O GLN A 57 5.272 20.968 22.020 1.00 12.02 O +ATOM 442 CB GLN A 57 5.767 20.937 19.263 1.00 10.29 C +ATOM 443 CG GLN A 57 6.362 20.658 17.863 1.00 6.27 C +ATOM 444 CD GLN A 57 7.544 19.747 17.936 1.00 2.25 C +ATOM 445 OE1 GLN A 57 8.676 20.257 18.147 1.00 7.47 O +ATOM 446 NE2 GLN A 57 7.279 18.413 17.746 1.00 7.69 N +ATOM 447 N ILE A 58 4.303 18.898 22.061 1.00 9.58 N +ATOM 448 CA ILE A 58 4.031 18.814 23.487 1.00 12.88 C +ATOM 449 C ILE A 58 5.301 18.482 24.282 1.00 14.09 C +ATOM 450 O ILE A 58 6.055 17.583 23.982 1.00 10.65 O +ATOM 451 CB ILE A 58 2.839 17.923 23.711 1.00 12.15 C +ATOM 452 CG1 ILE A 58 1.599 18.614 23.110 1.00 12.61 C +ATOM 453 CG2 ILE A 58 2.704 17.544 25.215 1.00 12.37 C +ATOM 454 CD1 ILE A 58 0.329 17.770 23.138 1.00 17.22 C +ATOM 455 N ASN A 59 5.556 19.297 25.282 1.00 11.07 N +ATOM 456 CA ASN A 59 6.797 19.305 26.034 1.00 6.68 C +ATOM 457 C ASN A 59 6.893 18.239 27.099 1.00 8.46 C +ATOM 458 O ASN A 59 5.904 18.002 27.761 1.00 12.15 O +ATOM 459 CB ASN A 59 7.045 20.721 26.565 1.00 7.94 C +ATOM 460 CG ASN A 59 8.434 20.839 27.178 1.00 12.92 C +ATOM 461 OD1 ASN A 59 8.578 20.809 28.411 1.00 30.15 O +ATOM 462 ND2 ASN A 59 9.469 20.939 26.342 1.00 15.71 N +ATOM 463 N SER A 60 8.096 17.590 27.218 1.00 8.63 N +ATOM 464 CA SER A 60 8.333 16.496 28.162 1.00 11.30 C +ATOM 465 C SER A 60 8.586 17.015 29.647 1.00 7.42 C +ATOM 466 O SER A 60 8.559 16.218 30.620 1.00 18.39 O +ATOM 467 CB SER A 60 9.448 15.619 27.698 1.00 9.31 C +ATOM 468 OG SER A 60 10.642 16.390 27.790 1.00 9.01 O +ATOM 469 N ARG A 61 8.806 18.347 29.787 1.00 11.96 N +ATOM 470 CA ARG A 61 8.981 18.933 31.125 1.00 18.58 C +ATOM 471 C ARG A 61 7.701 18.806 31.935 1.00 21.66 C +ATOM 472 O ARG A 61 7.730 18.363 33.063 1.00 24.43 O +ATOM 473 CB ARG A 61 9.507 20.347 31.068 1.00 19.81 C +ATOM 474 CG ARG A 61 9.259 21.125 32.338 1.00 40.52 C +ATOM 475 CD ARG A 61 10.511 21.648 33.063 1.00 30.90 C +ATOM 476 NE ARG A 61 11.777 21.523 32.353 1.00 58.97 N +ATOM 477 CZ ARG A 61 12.722 20.587 32.539 1.00 70.61 C +ATOM 478 NH1 ARG A 61 12.610 19.570 33.413 1.00 68.85 N +ATOM 479 NH2 ARG A 61 13.829 20.673 31.795 1.00 56.33 N +ATOM 480 N TRP A 62 6.542 19.071 31.329 1.00 12.69 N +ATOM 481 CA TRP A 62 5.279 18.955 32.026 1.00 10.92 C +ATOM 482 C TRP A 62 4.281 17.916 31.682 1.00 19.26 C +ATOM 483 O TRP A 62 3.526 17.478 32.563 1.00 19.01 O +ATOM 484 CB TRP A 62 4.455 20.234 31.875 1.00 14.48 C +ATOM 485 CG TRP A 62 5.346 21.376 31.920 1.00 34.77 C +ATOM 486 CD1 TRP A 62 5.937 21.965 30.857 1.00 48.56 C +ATOM 487 CD2 TRP A 62 5.859 21.980 33.091 1.00 34.03 C +ATOM 488 NE1 TRP A 62 6.753 22.970 31.303 1.00 60.61 N +ATOM 489 CE2 TRP A 62 6.730 22.995 32.671 1.00 37.59 C +ATOM 490 CE3 TRP A 62 5.619 21.790 34.443 1.00 44.85 C +ATOM 491 CZ2 TRP A 62 7.373 23.823 33.582 1.00 74.91 C +ATOM 492 CZ3 TRP A 62 6.254 22.606 35.347 1.00 49.52 C +ATOM 493 CH2 TRP A 62 7.122 23.609 34.923 1.00 52.73 C +ATOM 494 N TRP A 63 4.152 17.600 30.385 1.00 11.21 N +ATOM 495 CA TRP A 63 3.036 16.858 29.848 1.00 9.63 C +ATOM 496 C TRP A 63 3.155 15.396 29.592 1.00 4.89 C +ATOM 497 O TRP A 63 2.183 14.725 29.581 1.00 11.10 O +ATOM 498 CB TRP A 63 2.652 17.635 28.566 1.00 6.50 C +ATOM 499 CG TRP A 63 2.429 19.101 28.874 1.00 5.59 C +ATOM 500 CD1 TRP A 63 3.223 20.140 28.615 1.00 15.86 C +ATOM 501 CD2 TRP A 63 1.364 19.632 29.695 1.00 11.68 C +ATOM 502 NE1 TRP A 63 2.675 21.309 29.075 1.00 15.89 N +ATOM 503 CE2 TRP A 63 1.567 21.028 29.780 1.00 12.27 C +ATOM 504 CE3 TRP A 63 0.230 19.055 30.324 1.00 14.52 C +ATOM 505 CZ2 TRP A 63 0.682 21.862 30.488 1.00 10.75 C +ATOM 506 CZ3 TRP A 63 -0.678 19.891 30.985 1.00 10.21 C +ATOM 507 CH2 TRP A 63 -0.421 21.271 31.057 1.00 13.33 C +ATOM 508 N CYS A 64 4.324 14.905 29.353 1.00 8.53 N +ATOM 509 CA CYS A 64 4.448 13.469 29.032 1.00 14.18 C +ATOM 510 C CYS A 64 5.785 12.968 29.569 1.00 8.75 C +ATOM 511 O CYS A 64 6.694 13.742 29.793 1.00 11.88 O +ATOM 512 CB CYS A 64 4.366 13.241 27.432 1.00 12.87 C +ATOM 513 SG CYS A 64 5.695 14.086 26.427 1.00 9.81 S +ATOM 514 N ASN A 65 5.913 11.651 29.720 1.00 9.55 N +ATOM 515 CA ASN A 65 7.127 11.114 30.200 1.00 16.84 C +ATOM 516 C ASN A 65 7.999 10.547 29.073 1.00 4.97 C +ATOM 517 O ASN A 65 7.529 9.623 28.435 1.00 10.83 O +ATOM 518 CB ASN A 65 6.809 9.953 31.188 1.00 9.17 C +ATOM 519 CG ASN A 65 8.120 9.322 31.715 1.00 22.59 C +ATOM 520 OD1 ASN A 65 9.033 10.017 32.182 1.00 21.36 O +ATOM 521 ND2 ASN A 65 8.276 8.015 31.524 1.00 36.98 N +ATOM 522 N ASP A 66 9.254 10.993 28.982 1.00 7.66 N +ATOM 523 CA ASP A 66 10.153 10.434 27.995 1.00 14.97 C +ATOM 524 C ASP A 66 11.354 9.742 28.601 1.00 23.09 C +ATOM 525 O ASP A 66 12.237 9.341 27.867 1.00 9.43 O +ATOM 526 CB ASP A 66 10.641 11.448 26.948 1.00 13.58 C +ATOM 527 CG ASP A 66 11.480 12.554 27.535 1.00 11.41 C +ATOM 528 OD1 ASP A 66 11.787 12.613 28.717 1.00 18.43 O +ATOM 529 OD2 ASP A 66 11.850 13.432 26.659 1.00 10.72 O +ATOM 530 N GLY A 67 11.395 9.644 29.920 1.00 14.60 N +ATOM 531 CA GLY A 67 12.449 8.941 30.665 1.00 9.04 C +ATOM 532 C GLY A 67 13.738 9.677 30.697 1.00 13.04 C +ATOM 533 O GLY A 67 14.726 9.165 31.164 1.00 23.22 O +ATOM 534 N ARG A 68 13.787 10.891 30.194 1.00 8.50 N +ATOM 535 CA ARG A 68 15.089 11.512 30.237 1.00 11.50 C +ATOM 536 C ARG A 68 15.046 12.949 30.560 1.00 11.49 C +ATOM 537 O ARG A 68 15.995 13.645 30.281 1.00 17.90 O +ATOM 538 CB ARG A 68 15.872 11.277 28.959 1.00 18.67 C +ATOM 539 CG ARG A 68 15.218 11.867 27.707 1.00 21.19 C +ATOM 540 CD ARG A 68 16.251 12.103 26.592 1.00 19.51 C +ATOM 541 NE ARG A 68 15.790 12.984 25.527 1.00 20.38 N +ATOM 542 CZ ARG A 68 16.264 12.978 24.248 1.00 29.94 C +ATOM 543 NH1 ARG A 68 17.253 12.102 23.926 1.00 13.00 N +ATOM 544 NH2 ARG A 68 15.787 13.865 23.293 1.00 13.47 N +ATOM 545 N THR A 69 13.937 13.376 31.145 1.00 12.12 N +ATOM 546 CA THR A 69 13.674 14.782 31.586 1.00 17.22 C +ATOM 547 C THR A 69 13.372 14.770 33.144 1.00 15.41 C +ATOM 548 O THR A 69 12.260 14.526 33.618 1.00 19.26 O +ATOM 549 CB THR A 69 12.464 15.410 30.798 1.00 12.81 C +ATOM 550 OG1 THR A 69 12.589 15.107 29.412 1.00 17.25 O +ATOM 551 CG2 THR A 69 12.392 16.932 30.990 1.00 8.98 C +ATOM 552 N PRO A 70 14.431 14.960 33.874 1.00 30.00 N +ATOM 553 CA PRO A 70 14.563 14.964 35.315 1.00 31.13 C +ATOM 554 C PRO A 70 13.654 16.003 35.904 1.00 43.01 C +ATOM 555 O PRO A 70 13.699 17.188 35.594 1.00 37.19 O +ATOM 556 CB PRO A 70 16.056 15.221 35.541 1.00 43.11 C +ATOM 557 CG PRO A 70 16.728 15.203 34.148 1.00 49.23 C +ATOM 558 CD PRO A 70 15.635 15.319 33.119 1.00 44.60 C +ATOM 559 N GLY A 71 12.698 15.573 36.672 1.00 29.79 N +ATOM 560 CA GLY A 71 11.785 16.609 37.130 1.00 38.84 C +ATOM 561 C GLY A 71 10.547 16.728 36.220 1.00 34.52 C +ATOM 562 O GLY A 71 9.750 17.644 36.328 1.00 53.49 O +ATOM 563 N SER A 72 10.339 15.797 35.324 1.00 30.26 N +ATOM 564 CA SER A 72 9.157 15.860 34.502 1.00 32.28 C +ATOM 565 C SER A 72 7.906 15.615 35.374 1.00 22.29 C +ATOM 566 O SER A 72 7.914 14.715 36.197 1.00 26.48 O +ATOM 567 CB SER A 72 9.249 14.700 33.473 1.00 31.83 C +ATOM 568 OG SER A 72 8.038 14.552 32.612 1.00 33.11 O +ATOM 569 N ARG A 73 6.801 16.311 35.113 1.00 20.31 N +ATOM 570 CA ARG A 73 5.550 16.055 35.819 1.00 12.77 C +ATOM 571 C ARG A 73 4.564 15.081 35.174 1.00 35.87 C +ATOM 572 O ARG A 73 3.662 14.597 35.845 1.00 50.20 O +ATOM 573 CB ARG A 73 4.830 17.322 36.128 1.00 19.66 C +ATOM 574 CG ARG A 73 5.605 18.165 37.124 1.00 35.18 C +ATOM 575 CD ARG A 73 4.864 19.471 37.396 1.00 86.10 C +ATOM 576 NE ARG A 73 4.736 19.744 38.823 1.00 80.19 N +ATOM 577 CZ ARG A 73 4.227 20.854 39.398 1.00 81.09 C +ATOM 578 NH1 ARG A 73 3.742 21.891 38.705 1.00 81.15 N +ATOM 579 NH2 ARG A 73 4.215 20.930 40.739 1.00 71.03 N +ATOM 580 N ASN A 74 4.668 14.781 33.896 1.00 18.76 N +ATOM 581 CA ASN A 74 3.715 13.833 33.313 1.00 10.40 C +ATOM 582 C ASN A 74 2.194 14.147 33.501 1.00 8.97 C +ATOM 583 O ASN A 74 1.355 13.278 33.697 1.00 15.29 O +ATOM 584 CB ASN A 74 4.053 12.334 33.426 1.00 16.10 C +ATOM 585 CG ASN A 74 3.479 11.413 32.309 1.00 15.75 C +ATOM 586 OD1 ASN A 74 2.928 11.864 31.297 1.00 22.77 O +ATOM 587 ND2 ASN A 74 3.593 10.101 32.490 1.00 17.62 N +ATOM 588 N LEU A 75 1.851 15.405 33.334 1.00 13.92 N +ATOM 589 CA LEU A 75 0.471 15.774 33.458 1.00 16.58 C +ATOM 590 C LEU A 75 -0.505 15.089 32.565 1.00 21.84 C +ATOM 591 O LEU A 75 -1.654 14.976 32.957 1.00 22.99 O +ATOM 592 CB LEU A 75 0.245 17.277 33.466 1.00 17.10 C +ATOM 593 CG LEU A 75 0.919 17.845 34.715 1.00 30.53 C +ATOM 594 CD1 LEU A 75 0.889 19.358 34.725 1.00 35.25 C +ATOM 595 CD2 LEU A 75 0.238 17.306 35.969 1.00 21.06 C +ATOM 596 N CYS A 76 -0.146 14.663 31.359 1.00 18.42 N +ATOM 597 CA CYS A 76 -1.153 13.970 30.513 1.00 10.67 C +ATOM 598 C CYS A 76 -1.137 12.463 30.738 1.00 12.68 C +ATOM 599 O CYS A 76 -1.935 11.725 30.131 1.00 17.21 O +ATOM 600 CB CYS A 76 -1.094 14.295 28.984 1.00 9.97 C +ATOM 601 SG CYS A 76 -1.329 16.050 28.713 1.00 13.70 S +ATOM 602 N ASN A 77 -0.194 12.038 31.586 1.00 14.93 N +ATOM 603 CA ASN A 77 -0.117 10.607 31.926 1.00 19.18 C +ATOM 604 C ASN A 77 0.099 9.697 30.747 1.00 21.40 C +ATOM 605 O ASN A 77 -0.626 8.715 30.538 1.00 17.53 O +ATOM 606 CB ASN A 77 -1.421 10.174 32.620 1.00 36.06 C +ATOM 607 CG ASN A 77 -1.361 8.783 33.215 1.00 80.95 C +ATOM 608 OD1 ASN A 77 -2.358 8.042 33.188 1.00 78.33 O +ATOM 609 ND2 ASN A 77 -0.186 8.412 33.715 1.00 38.97 N +ATOM 610 N ILE A 78 1.114 10.006 29.979 1.00 14.33 N +ATOM 611 CA ILE A 78 1.373 9.191 28.838 1.00 11.33 C +ATOM 612 C ILE A 78 2.873 9.258 28.499 1.00 13.41 C +ATOM 613 O ILE A 78 3.568 10.265 28.718 1.00 12.78 O +ATOM 614 CB ILE A 78 0.764 9.855 27.598 1.00 15.98 C +ATOM 615 CG1 ILE A 78 0.764 11.376 27.743 1.00 20.19 C +ATOM 616 CG2 ILE A 78 -0.461 9.195 26.985 1.00 25.51 C +ATOM 617 CD1 ILE A 78 0.735 12.094 26.406 1.00 31.88 C +ATOM 618 N PRO A 79 3.343 8.210 27.843 1.00 14.97 N +ATOM 619 CA PRO A 79 4.715 8.229 27.362 1.00 12.65 C +ATOM 620 C PRO A 79 4.738 9.234 26.187 1.00 10.18 C +ATOM 621 O PRO A 79 3.762 9.304 25.359 1.00 11.71 O +ATOM 622 CB PRO A 79 4.962 6.830 26.843 1.00 11.25 C +ATOM 623 CG PRO A 79 3.631 6.096 26.844 1.00 17.21 C +ATOM 624 CD PRO A 79 2.621 6.951 27.581 1.00 9.85 C +ATOM 625 N CYS A 80 5.798 10.020 26.078 1.00 11.09 N +ATOM 626 CA CYS A 80 5.870 11.003 24.969 1.00 5.24 C +ATOM 627 C CYS A 80 5.782 10.359 23.546 1.00 8.89 C +ATOM 628 O CYS A 80 5.284 10.950 22.568 1.00 11.52 O +ATOM 629 CB CYS A 80 7.126 11.894 25.061 1.00 7.40 C +ATOM 630 SG CYS A 80 7.251 12.847 26.592 1.00 9.47 S +ATOM 631 N SER A 81 6.259 9.115 23.442 1.00 9.85 N +ATOM 632 CA SER A 81 6.242 8.432 22.154 1.00 7.67 C +ATOM 633 C SER A 81 4.815 8.223 21.687 1.00 15.55 C +ATOM 634 O SER A 81 4.554 8.156 20.510 1.00 15.82 O +ATOM 635 CB SER A 81 6.995 7.111 22.234 1.00 15.31 C +ATOM 636 OG SER A 81 6.295 6.245 23.119 1.00 17.97 O +ATOM 637 N ALA A 82 3.857 8.169 22.598 1.00 11.39 N +ATOM 638 CA ALA A 82 2.452 8.033 22.185 1.00 14.65 C +ATOM 639 C ALA A 82 2.000 9.216 21.325 1.00 20.26 C +ATOM 640 O ALA A 82 1.033 9.113 20.571 1.00 22.13 O +ATOM 641 CB ALA A 82 1.481 8.009 23.384 1.00 17.51 C +ATOM 642 N LEU A 83 2.659 10.349 21.528 1.00 9.56 N +ATOM 643 CA LEU A 83 2.329 11.589 20.867 1.00 12.01 C +ATOM 644 C LEU A 83 2.834 11.627 19.385 1.00 18.14 C +ATOM 645 O LEU A 83 2.626 12.620 18.685 1.00 12.31 O +ATOM 646 CB LEU A 83 2.986 12.761 21.651 1.00 15.90 C +ATOM 647 CG LEU A 83 2.370 12.966 23.055 1.00 9.43 C +ATOM 648 CD1 LEU A 83 3.076 14.069 23.849 1.00 12.61 C +ATOM 649 CD2 LEU A 83 0.843 13.174 22.965 1.00 15.37 C +ATOM 650 N LEU A 84 3.542 10.556 18.940 1.00 13.34 N +ATOM 651 CA LEU A 84 4.131 10.512 17.618 1.00 11.55 C +ATOM 652 C LEU A 84 3.361 9.657 16.630 1.00 16.60 C +ATOM 653 O LEU A 84 3.704 9.570 15.475 1.00 22.63 O +ATOM 654 CB LEU A 84 5.630 10.044 17.645 1.00 7.92 C +ATOM 655 CG LEU A 84 6.546 10.859 18.552 1.00 18.00 C +ATOM 656 CD1 LEU A 84 7.978 10.414 18.359 1.00 17.76 C +ATOM 657 CD2 LEU A 84 6.513 12.306 18.116 1.00 8.41 C +ATOM 658 N SER A 85 2.332 9.023 17.096 1.00 15.68 N +ATOM 659 CA SER A 85 1.485 8.148 16.333 1.00 22.63 C +ATOM 660 C SER A 85 0.792 8.827 15.194 1.00 14.76 C +ATOM 661 O SER A 85 0.519 10.007 15.280 1.00 16.99 O +ATOM 662 CB SER A 85 0.376 7.776 17.295 1.00 16.59 C +ATOM 663 OG SER A 85 -0.373 6.761 16.741 1.00 23.89 O +ATOM 664 N SER A 86 0.371 8.039 14.186 1.00 19.04 N +ATOM 665 CA SER A 86 -0.430 8.505 13.025 1.00 17.09 C +ATOM 666 C SER A 86 -1.827 8.884 13.487 1.00 21.77 C +ATOM 667 O SER A 86 -2.481 9.696 12.857 1.00 24.42 O +ATOM 668 CB SER A 86 -0.584 7.358 12.026 1.00 21.75 C +ATOM 669 OG SER A 86 0.687 7.146 11.467 1.00 50.53 O +ATOM 670 N ASP A 87 -2.288 8.227 14.575 1.00 13.55 N +ATOM 671 CA ASP A 87 -3.611 8.483 15.195 1.00 14.83 C +ATOM 672 C ASP A 87 -3.426 9.673 16.162 1.00 16.43 C +ATOM 673 O ASP A 87 -2.640 9.585 17.147 1.00 17.32 O +ATOM 674 CB ASP A 87 -4.025 7.244 15.987 1.00 17.38 C +ATOM 675 CG ASP A 87 -5.365 7.435 16.676 1.00 36.42 C +ATOM 676 OD1 ASP A 87 -5.875 8.512 16.868 1.00 21.05 O +ATOM 677 OD2 ASP A 87 -5.952 6.315 17.005 1.00 56.25 O +ATOM 678 N ILE A 88 -4.037 10.803 15.879 1.00 12.05 N +ATOM 679 CA ILE A 88 -3.749 11.974 16.722 1.00 17.85 C +ATOM 680 C ILE A 88 -4.490 12.067 18.055 1.00 12.40 C +ATOM 681 O ILE A 88 -4.393 13.081 18.780 1.00 11.64 O +ATOM 682 CB ILE A 88 -4.014 13.293 15.954 1.00 16.92 C +ATOM 683 CG1 ILE A 88 -5.565 13.392 15.634 1.00 15.36 C +ATOM 684 CG2 ILE A 88 -3.104 13.384 14.694 1.00 18.11 C +ATOM 685 CD1 ILE A 88 -6.065 14.738 15.196 1.00 20.80 C +ATOM 686 N THR A 89 -5.257 11.069 18.381 1.00 13.72 N +ATOM 687 CA THR A 89 -6.058 11.103 19.584 1.00 12.45 C +ATOM 688 C THR A 89 -5.326 11.520 20.907 1.00 8.02 C +ATOM 689 O THR A 89 -5.777 12.403 21.614 1.00 14.43 O +ATOM 690 CB THR A 89 -6.717 9.735 19.716 1.00 18.11 C +ATOM 691 OG1 THR A 89 -7.492 9.539 18.564 1.00 18.36 O +ATOM 692 CG2 THR A 89 -7.642 9.724 20.953 1.00 16.37 C +ATOM 693 N ALA A 90 -4.186 10.900 21.216 1.00 10.40 N +ATOM 694 CA ALA A 90 -3.483 11.250 22.444 1.00 14.23 C +ATOM 695 C ALA A 90 -2.971 12.685 22.412 1.00 17.47 C +ATOM 696 O ALA A 90 -2.981 13.344 23.413 1.00 10.92 O +ATOM 697 CB ALA A 90 -2.331 10.290 22.751 1.00 15.55 C +ATOM 698 N SER A 91 -2.504 13.185 21.257 1.00 8.67 N +ATOM 699 CA SER A 91 -2.032 14.567 21.163 1.00 7.03 C +ATOM 700 C SER A 91 -3.155 15.522 21.418 1.00 6.83 C +ATOM 701 O SER A 91 -3.033 16.547 22.059 1.00 13.20 O +ATOM 702 CB SER A 91 -1.445 14.870 19.783 1.00 7.71 C +ATOM 703 OG SER A 91 -0.111 14.402 19.670 1.00 11.50 O +ATOM 704 N VAL A 92 -4.289 15.234 20.839 1.00 9.57 N +ATOM 705 CA VAL A 92 -5.449 16.101 21.004 1.00 7.79 C +ATOM 706 C VAL A 92 -5.938 16.148 22.488 1.00 10.65 C +ATOM 707 O VAL A 92 -6.254 17.195 23.018 1.00 12.26 O +ATOM 708 CB VAL A 92 -6.523 15.597 19.994 1.00 23.58 C +ATOM 709 CG1 VAL A 92 -7.936 16.117 20.303 1.00 19.93 C +ATOM 710 CG2 VAL A 92 -6.110 15.987 18.555 1.00 17.17 C +ATOM 711 N ASN A 93 -6.047 14.973 23.140 1.00 10.03 N +ATOM 712 CA ASN A 93 -6.511 14.862 24.536 1.00 24.44 C +ATOM 713 C ASN A 93 -5.602 15.647 25.472 1.00 10.79 C +ATOM 714 O ASN A 93 -6.049 16.390 26.310 1.00 15.54 O +ATOM 715 CB ASN A 93 -6.580 13.395 24.989 1.00 13.16 C +ATOM 716 CG ASN A 93 -7.781 12.668 24.406 1.00 15.37 C +ATOM 717 OD1 ASN A 93 -7.842 11.422 24.426 1.00 35.75 O +ATOM 718 ND2 ASN A 93 -8.682 13.436 23.835 1.00 16.65 N +ATOM 719 N CYS A 94 -4.284 15.477 25.249 1.00 10.49 N +ATOM 720 CA CYS A 94 -3.267 16.178 25.984 1.00 7.62 C +ATOM 721 C CYS A 94 -3.353 17.649 25.690 1.00 17.58 C +ATOM 722 O CYS A 94 -3.298 18.462 26.598 1.00 9.76 O +ATOM 723 CB CYS A 94 -1.875 15.620 25.709 1.00 5.33 C +ATOM 724 SG CYS A 94 -0.613 16.312 26.762 1.00 13.87 S +ATOM 725 N ALA A 95 -3.546 18.041 24.407 1.00 7.01 N +ATOM 726 CA ALA A 95 -3.656 19.481 24.142 1.00 8.80 C +ATOM 727 C ALA A 95 -4.864 20.156 24.849 1.00 8.68 C +ATOM 728 O ALA A 95 -4.867 21.353 25.215 1.00 11.44 O +ATOM 729 CB ALA A 95 -3.774 19.698 22.627 1.00 6.34 C +ATOM 730 N LYS A 96 -5.932 19.405 24.966 1.00 9.62 N +ATOM 731 CA LYS A 96 -7.108 19.927 25.596 1.00 9.41 C +ATOM 732 C LYS A 96 -6.804 20.229 27.091 1.00 11.43 C +ATOM 733 O LYS A 96 -7.271 21.199 27.627 1.00 15.34 O +ATOM 734 CB LYS A 96 -8.195 18.868 25.472 1.00 12.74 C +ATOM 735 CG LYS A 96 -8.927 18.820 24.137 1.00 9.62 C +ATOM 736 CD LYS A 96 -9.976 17.699 24.147 1.00 14.08 C +ATOM 737 CE LYS A 96 -10.973 17.784 22.960 1.00 16.34 C +ATOM 738 NZ LYS A 96 -11.641 16.485 22.720 1.00 20.55 N +ATOM 739 N LYS A 97 -5.944 19.447 27.750 1.00 13.54 N +ATOM 740 CA LYS A 97 -5.538 19.706 29.158 1.00 14.41 C +ATOM 741 C LYS A 97 -4.672 20.981 29.209 1.00 13.37 C +ATOM 742 O LYS A 97 -4.809 21.878 30.014 1.00 13.38 O +ATOM 743 CB LYS A 97 -4.710 18.544 29.689 1.00 10.77 C +ATOM 744 CG LYS A 97 -5.493 17.342 30.140 1.00 32.04 C +ATOM 745 CD LYS A 97 -6.434 17.637 31.297 1.00 45.76 C +ATOM 746 CE LYS A 97 -7.073 16.369 31.886 1.00 70.47 C +ATOM 747 NZ LYS A 97 -8.523 16.232 31.620 1.00 59.21 N +ATOM 748 N ILE A 98 -3.760 21.072 28.264 1.00 12.65 N +ATOM 749 CA ILE A 98 -2.856 22.204 28.161 1.00 10.78 C +ATOM 750 C ILE A 98 -3.607 23.536 27.991 1.00 8.94 C +ATOM 751 O ILE A 98 -3.322 24.532 28.701 1.00 12.98 O +ATOM 752 CB ILE A 98 -1.778 22.026 27.022 1.00 17.91 C +ATOM 753 CG1 ILE A 98 -0.899 20.798 27.234 1.00 15.21 C +ATOM 754 CG2 ILE A 98 -0.932 23.292 26.811 1.00 10.73 C +ATOM 755 CD1 ILE A 98 -0.035 20.440 26.059 1.00 5.59 C +ATOM 756 N VAL A 99 -4.497 23.570 26.973 1.00 12.61 N +ATOM 757 CA VAL A 99 -5.194 24.822 26.643 1.00 14.92 C +ATOM 758 C VAL A 99 -6.158 25.244 27.757 1.00 17.60 C +ATOM 759 O VAL A 99 -6.529 26.431 27.844 1.00 21.46 O +ATOM 760 CB VAL A 99 -5.863 24.788 25.223 1.00 7.93 C +ATOM 761 CG1 VAL A 99 -7.102 23.930 25.230 1.00 13.13 C +ATOM 762 CG2 VAL A 99 -6.203 26.159 24.648 1.00 14.05 C +ATOM 763 N SER A 100 -6.529 24.274 28.623 1.00 14.94 N +ATOM 764 CA SER A 100 -7.469 24.559 29.728 1.00 23.99 C +ATOM 765 C SER A 100 -6.810 25.233 30.952 1.00 23.57 C +ATOM 766 O SER A 100 -7.460 25.872 31.759 1.00 30.51 O +ATOM 767 CB SER A 100 -8.109 23.250 30.148 1.00 15.96 C +ATOM 768 OG SER A 100 -9.019 22.837 29.120 1.00 33.46 O +ATOM 769 N ASP A 101 -5.495 25.061 30.981 1.00 27.50 N +ATOM 770 CA ASP A 101 -4.485 25.414 31.955 1.00 38.61 C +ATOM 771 C ASP A 101 -4.239 26.879 32.265 1.00 31.46 C +ATOM 772 O ASP A 101 -3.422 27.194 33.137 1.00 49.53 O +ATOM 773 CB ASP A 101 -3.173 24.648 31.624 1.00 32.62 C +ATOM 774 CG ASP A 101 -2.133 24.566 32.715 1.00 66.21 C +ATOM 775 OD1 ASP A 101 -2.482 23.821 33.747 1.00 53.53 O +ATOM 776 OD2 ASP A 101 -1.045 25.095 32.609 1.00 62.33 O +ATOM 777 N GLY A 102 -4.876 27.820 31.617 1.00 31.57 N +ATOM 778 CA GLY A 102 -4.525 29.170 32.093 1.00 42.83 C +ATOM 779 C GLY A 102 -4.082 30.192 31.049 1.00 56.99 C +ATOM 780 O GLY A 102 -4.713 31.264 30.990 1.00 31.68 O +ATOM 781 N ASN A 103 -2.979 29.915 30.284 1.00 23.55 N +ATOM 782 CA ASN A 103 -2.573 30.864 29.246 1.00 11.97 C +ATOM 783 C ASN A 103 -3.176 30.497 27.876 1.00 9.86 C +ATOM 784 O ASN A 103 -2.905 31.106 26.860 1.00 13.84 O +ATOM 785 CB ASN A 103 -1.070 31.114 29.177 1.00 17.92 C +ATOM 786 CG ASN A 103 -0.638 31.476 30.587 1.00 65.73 C +ATOM 787 OD1 ASN A 103 0.384 30.993 31.105 1.00 74.71 O +ATOM 788 ND2 ASN A 103 -1.509 32.224 31.271 1.00 54.30 N +ATOM 789 N GLY A 104 -4.070 29.522 27.865 1.00 10.94 N +ATOM 790 CA GLY A 104 -4.733 29.138 26.601 1.00 18.78 C +ATOM 791 C GLY A 104 -3.725 28.668 25.570 1.00 8.28 C +ATOM 792 O GLY A 104 -2.766 27.947 25.892 1.00 12.01 O +ATOM 793 N MET A 105 -3.906 29.119 24.313 1.00 13.56 N +ATOM 794 CA MET A 105 -3.014 28.684 23.198 1.00 9.18 C +ATOM 795 C MET A 105 -1.637 29.372 23.232 1.00 8.69 C +ATOM 796 O MET A 105 -0.727 29.013 22.506 1.00 9.67 O +ATOM 797 CB MET A 105 -3.739 28.882 21.838 1.00 3.51 C +ATOM 798 CG MET A 105 -4.790 27.788 21.646 1.00 9.82 C +ATOM 799 SD MET A 105 -5.184 27.455 19.852 1.00 12.90 S +ATOM 800 CE MET A 105 -3.617 26.757 19.326 1.00 6.80 C +ATOM 801 N ASN A 106 -1.509 30.373 24.105 1.00 7.08 N +ATOM 802 CA ASN A 106 -0.270 31.037 24.269 1.00 4.32 C +ATOM 803 C ASN A 106 0.809 30.046 24.765 1.00 8.04 C +ATOM 804 O ASN A 106 2.030 30.336 24.608 1.00 11.37 O +ATOM 805 CB ASN A 106 -0.396 32.190 25.241 1.00 12.62 C +ATOM 806 CG ASN A 106 -1.239 33.309 24.682 1.00 16.51 C +ATOM 807 OD1 ASN A 106 -0.864 33.972 23.658 1.00 9.88 O +ATOM 808 ND2 ASN A 106 -2.372 33.492 25.355 1.00 15.30 N +ATOM 809 N ALA A 107 0.360 28.870 25.250 1.00 8.10 N +ATOM 810 CA ALA A 107 1.308 27.840 25.625 1.00 10.48 C +ATOM 811 C ALA A 107 2.113 27.450 24.395 1.00 16.77 C +ATOM 812 O ALA A 107 3.191 26.948 24.511 1.00 16.10 O +ATOM 813 CB ALA A 107 0.585 26.599 26.143 1.00 11.40 C +ATOM 814 N TRP A 108 1.577 27.639 23.205 1.00 10.51 N +ATOM 815 CA TRP A 108 2.303 27.285 21.966 1.00 9.27 C +ATOM 816 C TRP A 108 2.970 28.504 21.404 1.00 9.11 C +ATOM 817 O TRP A 108 2.312 29.428 20.865 1.00 9.30 O +ATOM 818 CB TRP A 108 1.398 26.569 20.912 1.00 4.39 C +ATOM 819 CG TRP A 108 1.005 25.176 21.256 1.00 2.06 C +ATOM 820 CD1 TRP A 108 1.760 24.069 21.021 1.00 10.56 C +ATOM 821 CD2 TRP A 108 -0.146 24.722 21.926 1.00 4.61 C +ATOM 822 NE1 TRP A 108 1.131 22.972 21.471 1.00 11.23 N +ATOM 823 CE2 TRP A 108 -0.048 23.321 22.045 1.00 11.25 C +ATOM 824 CE3 TRP A 108 -1.256 25.348 22.436 1.00 8.16 C +ATOM 825 CZ2 TRP A 108 -1.038 22.520 22.626 1.00 7.13 C +ATOM 826 CZ3 TRP A 108 -2.220 24.549 23.074 1.00 13.29 C +ATOM 827 CH2 TRP A 108 -2.156 23.123 23.101 1.00 8.74 C +ATOM 828 N VAL A 109 4.320 28.523 21.508 1.00 10.59 N +ATOM 829 CA VAL A 109 5.046 29.672 21.044 1.00 10.72 C +ATOM 830 C VAL A 109 4.800 30.025 19.545 1.00 7.07 C +ATOM 831 O VAL A 109 4.617 31.199 19.228 1.00 12.32 O +ATOM 832 CB VAL A 109 6.549 29.491 21.342 1.00 15.75 C +ATOM 833 CG1 VAL A 109 7.068 28.242 20.605 1.00 38.18 C +ATOM 834 CG2 VAL A 109 7.327 30.751 20.898 1.00 17.01 C +ATOM 835 N ALA A 110 4.761 28.998 18.662 1.00 7.28 N +ATOM 836 CA ALA A 110 4.506 29.281 17.232 1.00 14.92 C +ATOM 837 C ALA A 110 3.122 29.845 17.031 1.00 12.74 C +ATOM 838 O ALA A 110 2.902 30.659 16.125 1.00 13.19 O +ATOM 839 CB ALA A 110 4.783 28.117 16.262 1.00 12.16 C +ATOM 840 N TRP A 111 2.190 29.398 17.892 1.00 7.58 N +ATOM 841 CA TRP A 111 0.821 29.901 17.789 1.00 5.91 C +ATOM 842 C TRP A 111 0.815 31.399 18.100 1.00 9.06 C +ATOM 843 O TRP A 111 0.249 32.308 17.369 1.00 6.22 O +ATOM 844 CB TRP A 111 -0.240 29.136 18.618 1.00 6.54 C +ATOM 845 CG TRP A 111 -1.589 29.763 18.461 1.00 9.13 C +ATOM 846 CD1 TRP A 111 -2.510 29.517 17.447 1.00 5.89 C +ATOM 847 CD2 TRP A 111 -2.190 30.781 19.295 1.00 10.48 C +ATOM 848 NE1 TRP A 111 -3.642 30.322 17.597 1.00 5.88 N +ATOM 849 CE2 TRP A 111 -3.471 31.090 18.728 1.00 5.72 C +ATOM 850 CE3 TRP A 111 -1.805 31.432 20.511 1.00 4.95 C +ATOM 851 CZ2 TRP A 111 -4.306 32.057 19.314 1.00 13.37 C +ATOM 852 CZ3 TRP A 111 -2.658 32.382 21.061 1.00 6.90 C +ATOM 853 CH2 TRP A 111 -3.906 32.666 20.489 1.00 4.12 C +ATOM 854 N ARG A 112 1.497 31.701 19.218 1.00 7.90 N +ATOM 855 CA ARG A 112 1.527 33.107 19.659 1.00 11.81 C +ATOM 856 C ARG A 112 2.221 34.013 18.630 1.00 9.34 C +ATOM 857 O ARG A 112 1.746 35.118 18.330 1.00 9.72 O +ATOM 858 CB ARG A 112 2.215 33.175 21.040 1.00 18.21 C +ATOM 859 CG ARG A 112 2.053 34.513 21.722 1.00 52.15 C +ATOM 860 CD ARG A 112 2.813 34.593 23.056 1.00 27.12 C +ATOM 861 NE ARG A 112 3.479 33.351 23.413 1.00 52.40 N +ATOM 862 CZ ARG A 112 4.785 33.247 23.639 1.00 49.41 C +ATOM 863 NH1 ARG A 112 5.612 34.286 23.535 1.00 53.98 N +ATOM 864 NH2 ARG A 112 5.274 32.058 23.981 1.00 51.24 N +ATOM 865 N ASN A 113 3.331 33.501 18.078 1.00 8.96 N +ATOM 866 CA ASN A 113 4.132 34.283 17.152 1.00 15.60 C +ATOM 867 C ASN A 113 3.657 34.303 15.695 1.00 17.72 C +ATOM 868 O ASN A 113 3.919 35.261 14.974 1.00 16.73 O +ATOM 869 CB ASN A 113 5.657 33.938 17.244 1.00 8.06 C +ATOM 870 CG ASN A 113 6.192 34.297 18.636 1.00 11.97 C +ATOM 871 OD1 ASN A 113 5.714 35.228 19.278 1.00 19.44 O +ATOM 872 ND2 ASN A 113 7.179 33.595 19.091 1.00 9.04 N +ATOM 873 N ARG A 114 2.964 33.273 15.287 1.00 7.06 N +ATOM 874 CA ARG A 114 2.604 33.129 13.873 1.00 11.57 C +ATOM 875 C ARG A 114 1.171 33.002 13.552 1.00 19.78 C +ATOM 876 O ARG A 114 0.827 33.118 12.375 1.00 14.27 O +ATOM 877 CB ARG A 114 3.309 31.830 13.395 1.00 8.51 C +ATOM 878 CG ARG A 114 4.766 31.877 13.898 1.00 21.43 C +ATOM 879 CD ARG A 114 5.833 31.132 13.125 1.00 27.54 C +ATOM 880 NE ARG A 114 5.898 31.278 11.660 1.00 16.59 N +ATOM 881 CZ ARG A 114 6.631 30.413 10.970 1.00 12.23 C +ATOM 882 NH1 ARG A 114 7.271 29.439 11.649 1.00 11.43 N +ATOM 883 NH2 ARG A 114 6.744 30.477 9.659 1.00 12.83 N +ATOM 884 N CYS A 115 0.351 32.723 14.572 1.00 5.86 N +ATOM 885 CA CYS A 115 -1.055 32.487 14.333 1.00 8.05 C +ATOM 886 C CYS A 115 -1.937 33.541 14.914 1.00 18.18 C +ATOM 887 O CYS A 115 -2.914 34.024 14.264 1.00 11.36 O +ATOM 888 CB CYS A 115 -1.488 31.114 14.872 1.00 7.31 C +ATOM 889 SG CYS A 115 -0.553 29.849 14.022 1.00 10.81 S +ATOM 890 N LYS A 116 -1.630 33.796 16.196 1.00 10.46 N +ATOM 891 CA LYS A 116 -2.372 34.723 16.976 1.00 9.75 C +ATOM 892 C LYS A 116 -2.562 36.032 16.228 1.00 9.63 C +ATOM 893 O LYS A 116 -1.583 36.599 15.729 1.00 13.85 O +ATOM 894 CB LYS A 116 -1.716 34.948 18.335 1.00 12.72 C +ATOM 895 CG LYS A 116 -2.557 35.791 19.284 1.00 7.87 C +ATOM 896 CD LYS A 116 -1.809 35.938 20.635 1.00 15.62 C +ATOM 897 CE LYS A 116 -2.607 36.597 21.773 1.00 17.04 C +ATOM 898 NZ LYS A 116 -1.889 36.524 23.073 1.00 11.32 N +ATOM 899 N GLY A 117 -3.862 36.462 16.131 1.00 9.19 N +ATOM 900 CA GLY A 117 -4.213 37.737 15.493 1.00 22.87 C +ATOM 901 C GLY A 117 -4.091 37.759 13.972 1.00 33.97 C +ATOM 902 O GLY A 117 -4.044 38.799 13.371 1.00 28.79 O +ATOM 903 N THR A 118 -4.019 36.612 13.340 1.00 15.57 N +ATOM 904 CA THR A 118 -3.940 36.537 11.885 1.00 20.24 C +ATOM 905 C THR A 118 -5.285 35.977 11.407 1.00 18.25 C +ATOM 906 O THR A 118 -6.080 35.563 12.249 1.00 18.09 O +ATOM 907 CB THR A 118 -2.747 35.680 11.439 1.00 13.62 C +ATOM 908 OG1 THR A 118 -3.060 34.321 11.639 1.00 12.88 O +ATOM 909 CG2 THR A 118 -1.455 36.072 12.193 1.00 12.89 C +ATOM 910 N ASP A 119 -5.573 35.973 10.102 1.00 20.97 N +ATOM 911 CA ASP A 119 -6.848 35.408 9.620 1.00 17.43 C +ATOM 912 C ASP A 119 -6.693 33.892 9.567 1.00 19.50 C +ATOM 913 O ASP A 119 -6.430 33.280 8.509 1.00 24.87 O +ATOM 914 CB ASP A 119 -7.228 35.933 8.234 1.00 27.62 C +ATOM 915 CG ASP A 119 -8.359 35.154 7.625 1.00 57.62 C +ATOM 916 OD1 ASP A 119 -9.168 34.529 8.288 1.00 36.72 O +ATOM 917 OD2 ASP A 119 -8.349 35.190 6.315 1.00 41.26 O +ATOM 918 N VAL A 120 -6.836 33.291 10.750 1.00 20.10 N +ATOM 919 CA VAL A 120 -6.637 31.835 10.895 1.00 24.77 C +ATOM 920 C VAL A 120 -7.664 31.011 10.149 1.00 16.15 C +ATOM 921 O VAL A 120 -7.486 29.777 9.914 1.00 13.85 O +ATOM 922 CB VAL A 120 -6.476 31.372 12.367 1.00 15.61 C +ATOM 923 CG1 VAL A 120 -5.271 32.055 13.060 1.00 17.17 C +ATOM 924 CG2 VAL A 120 -7.761 31.691 13.097 1.00 18.96 C +ATOM 925 N GLN A 121 -8.761 31.679 9.776 1.00 18.05 N +ATOM 926 CA GLN A 121 -9.808 30.981 9.039 1.00 20.34 C +ATOM 927 C GLN A 121 -9.285 30.499 7.694 1.00 14.19 C +ATOM 928 O GLN A 121 -9.831 29.566 7.093 1.00 15.61 O +ATOM 929 CB GLN A 121 -10.896 31.993 8.746 1.00 39.58 C +ATOM 930 CG GLN A 121 -12.076 31.743 9.628 1.00 39.30 C +ATOM 931 CD GLN A 121 -13.286 31.887 8.785 1.00 58.93 C +ATOM 932 OE1 GLN A 121 -13.734 30.908 8.174 1.00 64.91 O +ATOM 933 NE2 GLN A 121 -13.757 33.131 8.683 1.00 55.29 N +ATOM 934 N ALA A 122 -8.222 31.161 7.229 1.00 14.53 N +ATOM 935 CA ALA A 122 -7.588 30.777 5.964 1.00 13.31 C +ATOM 936 C ALA A 122 -7.152 29.312 5.955 1.00 18.32 C +ATOM 937 O ALA A 122 -7.123 28.622 4.924 1.00 14.96 O +ATOM 938 CB ALA A 122 -6.378 31.657 5.724 1.00 18.92 C +ATOM 939 N TRP A 123 -6.792 28.829 7.138 1.00 14.16 N +ATOM 940 CA TRP A 123 -6.304 27.460 7.305 1.00 21.27 C +ATOM 941 C TRP A 123 -7.326 26.369 7.031 1.00 12.05 C +ATOM 942 O TRP A 123 -6.976 25.209 6.736 1.00 15.94 O +ATOM 943 CB TRP A 123 -5.545 27.274 8.649 1.00 14.43 C +ATOM 944 CG TRP A 123 -4.302 28.098 8.663 1.00 16.32 C +ATOM 945 CD1 TRP A 123 -4.115 29.310 9.238 1.00 16.23 C +ATOM 946 CD2 TRP A 123 -3.066 27.733 8.045 1.00 6.26 C +ATOM 947 NE1 TRP A 123 -2.826 29.737 8.996 1.00 13.70 N +ATOM 948 CE2 TRP A 123 -2.184 28.799 8.248 1.00 10.20 C +ATOM 949 CE3 TRP A 123 -2.680 26.618 7.323 1.00 14.76 C +ATOM 950 CZ2 TRP A 123 -0.873 28.742 7.761 1.00 21.80 C +ATOM 951 CZ3 TRP A 123 -1.413 26.574 6.804 1.00 21.47 C +ATOM 952 CH2 TRP A 123 -0.520 27.623 7.023 1.00 22.40 C +ATOM 953 N ILE A 124 -8.590 26.696 7.126 1.00 10.36 N +ATOM 954 CA ILE A 124 -9.573 25.659 6.831 1.00 14.89 C +ATOM 955 C ILE A 124 -10.353 25.927 5.530 1.00 16.52 C +ATOM 956 O ILE A 124 -11.277 25.213 5.172 1.00 16.40 O +ATOM 957 CB ILE A 124 -10.480 25.421 8.019 1.00 15.33 C +ATOM 958 CG1 ILE A 124 -11.016 26.778 8.456 1.00 15.55 C +ATOM 959 CG2 ILE A 124 -9.624 24.846 9.164 1.00 15.50 C +ATOM 960 CD1 ILE A 124 -12.489 26.742 8.908 1.00 32.95 C +ATOM 961 N ARG A 125 -9.977 27.003 4.848 1.00 17.59 N +ATOM 962 CA ARG A 125 -10.598 27.366 3.586 1.00 26.87 C +ATOM 963 C ARG A 125 -10.424 26.259 2.569 1.00 18.05 C +ATOM 964 O ARG A 125 -9.339 25.658 2.433 1.00 24.03 O +ATOM 965 CB ARG A 125 -10.123 28.708 3.068 1.00 29.23 C +ATOM 966 CG ARG A 125 -10.586 29.089 1.669 1.00 46.98 C +ATOM 967 CD ARG A 125 -10.321 30.571 1.370 1.00 51.79 C +ATOM 968 NE ARG A 125 -8.921 30.857 1.669 1.00 80.40 N +ATOM 969 CZ ARG A 125 -7.924 30.424 0.892 1.00 80.57 C +ATOM 970 NH1 ARG A 125 -8.167 29.752 -0.234 1.00 50.97 N +ATOM 971 NH2 ARG A 125 -6.657 30.677 1.239 1.00 73.99 N +ATOM 972 N GLY A 126 -11.581 25.957 1.917 1.00 23.54 N +ATOM 973 CA GLY A 126 -11.741 24.959 0.858 1.00 15.85 C +ATOM 974 C GLY A 126 -11.903 23.570 1.356 1.00 22.07 C +ATOM 975 O GLY A 126 -11.988 22.638 0.564 1.00 33.97 O +ATOM 976 N CYS A 127 -11.912 23.409 2.685 1.00 12.41 N +ATOM 977 CA CYS A 127 -12.009 22.059 3.164 1.00 10.52 C +ATOM 978 C CYS A 127 -13.442 21.578 3.291 1.00 13.96 C +ATOM 979 O CYS A 127 -14.383 22.316 3.676 1.00 19.22 O +ATOM 980 CB CYS A 127 -11.259 21.795 4.516 1.00 16.08 C +ATOM 981 SG CYS A 127 -9.562 22.365 4.503 1.00 17.92 S +ATOM 982 N ARG A 128 -13.609 20.299 3.023 1.00 19.23 N +ATOM 983 CA ARG A 128 -14.929 19.757 3.200 1.00 29.52 C +ATOM 984 C ARG A 128 -15.116 19.387 4.645 1.00 19.23 C +ATOM 985 O ARG A 128 -14.626 18.345 5.078 1.00 29.24 O +ATOM 986 CB ARG A 128 -15.159 18.511 2.363 1.00 35.15 C +ATOM 987 CG ARG A 128 -16.602 18.043 2.481 1.00 32.92 C +ATOM 988 CD ARG A 128 -16.961 17.187 1.277 1.00 38.70 C +ATOM 989 NE ARG A 128 -15.779 16.498 0.721 1.00 50.55 N +ATOM 990 CZ ARG A 128 -15.503 16.208 -0.581 1.00 55.70 C +ATOM 991 NH1 ARG A 128 -16.293 16.551 -1.610 1.00 46.94 N +ATOM 992 NH2 ARG A 128 -14.377 15.541 -0.856 1.00 48.25 N +ATOM 993 N LEU A 129 -15.775 20.226 5.404 1.00 22.75 N +ATOM 994 CA LEU A 129 -15.976 19.869 6.811 1.00 33.38 C +ATOM 995 C LEU A 129 -17.449 19.906 7.141 1.00 72.70 C +ATOM 996 O LEU A 129 -18.191 20.465 6.277 1.00 49.87 O +ATOM 997 CB LEU A 129 -15.235 20.742 7.845 1.00 23.67 C +ATOM 998 CG LEU A 129 -13.711 20.917 7.641 1.00 28.34 C +ATOM 999 CD1 LEU A 129 -13.308 22.315 8.150 1.00 36.38 C +ATOM 1000 CD2 LEU A 129 -12.970 19.868 8.434 1.00 43.93 C +ATOM 1001 OXT LEU A 129 -17.769 19.416 8.251 1.00 70.56 O +TER 1002 LEU A 129 +HETATM 1003 O HOH A 131 10.467 23.310 29.307 1.00 39.80 O +HETATM 1004 O HOH A 132 -1.176 15.339 1.263 1.00 49.26 O +HETATM 1005 O HOH A 133 -2.951 23.272 0.888 1.00 44.65 O +HETATM 1006 O HOH A 134 1.217 11.752 36.245 1.00 47.43 O +HETATM 1007 O HOH A 135 -5.565 19.565 2.145 1.00 30.47 O +HETATM 1008 O HOH A 136 -8.561 15.857 2.186 1.00 67.45 O +HETATM 1009 O HOH A 137 -11.371 18.534 1.797 1.00 29.55 O +HETATM 1010 O HOH A 138 -5.769 17.371 2.752 1.00 20.51 O +HETATM 1011 O HOH A 139 -1.154 20.600 3.261 1.00 38.26 O +HETATM 1012 O HOH A 140 -14.391 27.317 2.971 1.00 41.99 O +HETATM 1013 O HOH A 141 9.925 21.314 4.349 1.00 72.67 O +HETATM 1014 O HOH A 142 -3.255 29.381 4.245 1.00 58.91 O +HETATM 1015 O HOH A 143 -1.469 12.396 4.494 1.00 45.35 O +HETATM 1016 O HOH A 144 1.369 18.410 4.770 1.00 33.99 O +HETATM 1017 O HOH A 145 -13.995 24.766 5.080 1.00 22.81 O +HETATM 1018 O HOH A 146 -11.877 17.908 5.201 1.00 33.63 O +HETATM 1019 O HOH A 147 3.579 19.755 5.269 1.00 28.71 O +HETATM 1020 O HOH A 148 -0.938 23.757 3.720 1.00 71.21 O +HETATM 1021 O HOH A 149 2.851 10.418 5.675 1.00 22.01 O +HETATM 1022 O HOH A 150 6.153 10.387 6.792 1.00 23.16 O +HETATM 1023 O HOH A 151 -4.154 33.433 7.551 1.00 36.56 O +HETATM 1024 O HOH A 152 -2.892 31.523 5.422 1.00 70.64 O +HETATM 1025 O HOH A 153 8.184 17.799 8.234 1.00 52.27 O +HETATM 1026 O HOH A 154 7.851 28.286 8.261 1.00 20.33 O +HETATM 1027 O HOH A 155 -0.327 32.726 8.576 1.00 42.08 O +HETATM 1028 O HOH A 156 -7.096 11.131 8.405 1.00 40.02 O +HETATM 1029 O HOH A 157 -3.462 37.549 8.393 1.00 46.77 O +HETATM 1030 O HOH A 158 -8.809 13.307 8.142 1.00 30.47 O +HETATM 1031 O HOH A 159 -0.082 35.568 8.883 1.00 34.44 O +HETATM 1032 O HOH A 160 5.759 11.110 9.448 1.00 12.55 O +HETATM 1033 O HOH A 161 1.655 33.826 9.694 1.00 24.07 O +HETATM 1034 O HOH A 162 -2.547 32.477 9.746 1.00 26.29 O +HETATM 1035 O HOH A 163 4.474 33.152 9.881 1.00 17.58 O +HETATM 1036 O HOH A 164 3.338 7.494 10.654 1.00 33.32 O +HETATM 1037 O HOH A 165 8.193 18.034 10.710 1.00 21.87 O +HETATM 1038 O HOH A 166 7.329 25.034 11.046 1.00 35.50 O +HETATM 1039 O HOH A 167 -14.609 15.459 10.822 1.00 40.68 O +HETATM 1040 O HOH A 168 -10.475 34.131 10.612 1.00 52.70 O +HETATM 1041 O HOH A 169 2.254 4.105 11.205 1.00 64.88 O +HETATM 1042 O HOH A 170 8.719 22.583 10.964 1.00 48.95 O +HETATM 1043 O HOH A 171 -11.115 29.055 11.946 1.00 14.76 O +HETATM 1044 O HOH A 172 -13.874 27.050 11.990 1.00 53.84 O +HETATM 1045 O HOH A 173 -5.674 10.727 13.313 1.00 39.68 O +HETATM 1046 O HOH A 174 -11.999 31.072 12.630 1.00 63.32 O +HETATM 1047 O HOH A 175 -17.134 26.536 21.794 1.00 62.44 O +HETATM 1048 O HOH A 176 10.318 19.087 12.648 1.00 26.21 O +HETATM 1049 O HOH A 177 -6.214 5.635 13.140 1.00 68.62 O +HETATM 1050 O HOH A 178 4.038 7.633 13.524 1.00 23.33 O +HETATM 1051 O HOH A 179 -3.450 4.975 13.407 1.00 49.46 O +HETATM 1052 O HOH A 180 -7.339 10.569 14.831 1.00 42.40 O +HETATM 1053 O HOH A 181 7.627 28.588 14.215 1.00 19.60 O +HETATM 1054 O HOH A 182 1.193 5.002 14.601 1.00 41.13 O +HETATM 1055 O HOH A 183 -8.623 6.412 17.116 1.00 59.00 O +HETATM 1056 O HOH A 184 9.260 21.322 13.868 1.00 48.09 O +HETATM 1057 O HOH A 185 -16.033 21.080 23.763 1.00 60.47 O +HETATM 1058 O HOH A 186 11.590 13.479 14.940 1.00 13.69 O +HETATM 1059 O HOH A 187 -6.668 35.428 15.178 1.00 31.78 O +HETATM 1060 O HOH A 188 -4.892 -0.201 15.033 1.00 72.09 O +HETATM 1061 O HOH A 189 1.858 30.674 4.862 1.00 56.21 O +HETATM 1062 O HOH A 190 -10.895 36.814 14.982 1.00 35.20 O +HETATM 1063 O HOH A 191 0.992 36.275 15.433 1.00 18.46 O +HETATM 1064 O HOH A 192 4.392 4.463 15.873 1.00 37.98 O +HETATM 1065 O HOH A 193 -9.880 33.178 15.826 1.00 28.17 O +HETATM 1066 O HOH A 194 9.025 23.955 15.613 1.00 37.22 O +HETATM 1067 O HOH A 195 -7.206 38.395 16.256 1.00 55.89 O +HETATM 1068 O HOH A 196 -0.377 36.589 25.905 1.00 34.65 O +HETATM 1069 O HOH A 197 -14.982 19.034 22.737 1.00 64.15 O +HETATM 1070 O HOH A 198 -0.223 12.099 16.607 1.00 28.04 O +HETATM 1071 O HOH A 199 -6.317 33.838 16.796 1.00 22.79 O +HETATM 1072 O HOH A 200 8.078 31.375 16.915 1.00 10.01 O +HETATM 1073 O HOH A 201 1.489 13.820 17.020 1.00 21.39 O +HETATM 1074 O HOH A 202 9.131 28.844 17.354 1.00 52.49 O +HETATM 1075 O HOH A 203 14.994 15.102 18.263 1.00 53.36 O +HETATM 1076 O HOH A 204 15.333 22.227 18.703 1.00 50.97 O +HETATM 1077 O HOH A 205 16.093 18.390 18.034 1.00 33.35 O +HETATM 1078 O HOH A 206 3.768 6.469 18.636 1.00 38.13 O +HETATM 1079 O HOH A 207 -13.347 18.342 27.796 1.00 58.07 O +HETATM 1080 O HOH A 208 -14.200 9.443 18.914 1.00 81.98 O +HETATM 1081 O HOH A 209 9.257 22.574 18.988 1.00 22.39 O +HETATM 1082 O HOH A 210 4.907 37.823 19.024 1.00 41.16 O +HETATM 1083 O HOH A 211 -1.433 4.723 19.249 1.00 62.14 O +HETATM 1084 O HOH A 212 -1.071 11.315 19.089 1.00 15.91 O +HETATM 1085 O HOH A 213 -3.235 8.498 19.677 1.00 21.40 O +HETATM 1086 O HOH A 214 7.620 25.081 19.861 1.00 35.14 O +HETATM 1087 O HOH A 215 1.711 16.542 19.779 1.00 9.12 O +HETATM 1088 O HOH A 216 11.204 23.310 20.531 1.00 44.08 O +HETATM 1089 O HOH A 217 -0.792 7.051 20.523 1.00 25.44 O +HETATM 1090 O HOH A 219 -11.306 12.254 20.909 1.00 58.87 O +HETATM 1091 O HOH A 220 -15.497 22.071 20.968 1.00 42.59 O +HETATM 1092 O HOH A 221 -14.046 13.904 22.148 1.00 59.61 O +HETATM 1093 O HOH A 222 5.919 23.529 21.973 1.00 36.31 O +HETATM 1094 O HOH A 223 5.611 26.207 22.382 1.00 26.89 O +HETATM 1095 O HOH A 224 8.793 23.775 23.737 1.00 53.46 O +HETATM 1096 O HOH A 225 -14.958 24.195 25.086 1.00 26.18 O +HETATM 1097 O HOH A 226 -14.258 17.077 24.576 1.00 42.15 O +HETATM 1098 O HOH A 227 3.901 21.949 25.503 1.00 15.15 O +HETATM 1099 O HOH A 228 -17.138 15.370 26.017 1.00 64.87 O +HETATM 1100 O HOH A 229 1.041 39.543 25.118 1.00 75.63 O +HETATM 1101 O HOH A 230 -18.171 19.097 19.147 1.00 58.24 O +HETATM 1102 O HOH A 231 19.800 18.720 25.766 1.00 41.96 O +HETATM 1103 O HOH A 232 13.910 14.986 26.681 1.00 11.69 O +HETATM 1104 O HOH A 233 4.284 26.127 26.885 1.00 44.36 O +HETATM 1105 O HOH A 234 14.969 25.124 27.122 1.00 37.22 O +HETATM 1106 O HOH A 235 19.235 28.375 27.869 1.00 51.94 O +HETATM 1107 O HOH A 236 -8.227 15.787 27.736 1.00 28.71 O +HETATM 1108 O HOH A 237 11.129 29.398 26.784 1.00 53.97 O +HETATM 1109 O HOH A 238 -2.152 26.984 28.613 1.00 25.16 O +HETATM 1110 O HOH A 239 -12.126 14.584 29.332 1.00 70.39 O +HETATM 1111 O HOH A 240 -6.410 28.639 29.739 1.00 33.78 O +HETATM 1112 O HOH A 241 -9.363 18.929 29.236 1.00 54.93 O +HETATM 1113 O HOH A 242 7.290 6.035 29.744 1.00 44.70 O +HETATM 1114 O HOH A 243 0.532 4.323 25.856 1.00 66.97 O +HETATM 1115 O HOH A 244 -5.527 11.769 31.278 1.00 52.96 O +HETATM 1116 O HOH A 245 9.709 13.211 30.865 1.00 15.87 O +HETATM 1117 O HOH A 246 -5.539 14.098 29.938 1.00 63.37 O +HETATM 1118 O HOH A 247 2.285 7.164 31.744 1.00 42.72 O +HETATM 1119 O HOH A 249 2.557 37.778 32.502 1.00 60.66 O +HETATM 1120 O HOH A 250 11.653 11.933 32.683 1.00 24.19 O +HETATM 1121 O HOH A 251 -2.007 6.140 23.286 1.00 48.50 O +HETATM 1122 O HOH A 252 7.578 12.160 33.759 1.00 39.59 O +HETATM 1123 O HOH A 253 14.454 7.531 33.771 1.00 35.83 O +HETATM 1124 O HOH A 254 -3.513 31.619 34.652 1.00 56.09 O +HETATM 1125 O HOH A 255 13.552 10.709 34.982 1.00 58.90 O +HETATM 1126 O HOH A 256 -0.456 24.995 36.970 1.00 68.09 O +HETATM 1127 O HOH A 257 -2.238 9.934 2.797 1.00 67.44 O +HETATM 1128 O HOH A 258 -7.483 20.739 37.397 1.00 68.20 O +HETATM 1129 O HOH A 259 16.885 30.334 28.147 1.00 50.66 O +HETATM 1130 O HOH A 260 -2.189 19.144 1.123 1.00 56.23 O +HETATM 1131 O HOH A 263 5.554 35.805 21.621 1.00 47.47 O +HETATM 1132 O HOH A 264 0.167 38.321 22.074 1.00 63.57 O +HETATM 1133 O HOH A 265 2.643 23.311 24.222 1.00 37.06 O +HETATM 1134 O HOH A 266 -3.261 12.368 26.079 1.00 36.01 O +HETATM 1135 O HOH A 267 -8.163 28.523 28.227 1.00 31.53 O +HETATM 1136 O HOH A 268 11.314 34.308 29.649 1.00 69.35 O +HETATM 1137 O HOH A 269 -8.925 18.710 -0.425 1.00 67.80 O +HETATM 1138 O HOH A 270 1.106 7.975 2.503 1.00 57.87 O +HETATM 1139 O HOH A 271 3.658 14.557 2.346 1.00 58.10 O +HETATM 1140 O HOH A 272 5.462 18.910 4.058 1.00 56.45 O +HETATM 1141 O HOH A 273 -12.194 34.778 7.299 1.00 56.09 O +HETATM 1142 O HOH A 274 -1.696 6.065 8.495 1.00 68.76 O +HETATM 1143 O HOH A 275 -12.182 12.057 9.624 1.00 89.37 O +HETATM 1144 O HOH A 276 -17.165 32.342 9.988 1.00 67.99 O +HETATM 1145 O HOH A 277 -0.310 4.774 9.964 1.00 51.58 O +HETATM 1146 O HOH A 278 -18.106 6.723 19.155 1.00 64.11 O +HETATM 1147 O HOH A 279 -10.523 7.855 18.757 1.00 55.12 O +HETATM 1148 O HOH A 280 -5.786 9.627 24.788 1.00 56.60 O +HETATM 1149 O HOH A 281 4.973 30.366 26.631 1.00 56.27 O +HETATM 1150 O HOH A 282 -14.163 23.294 27.041 1.00 80.21 O +HETATM 1151 O HOH A 283 4.190 23.920 28.202 1.00 47.07 O +HETATM 1152 O HOH A 284 1.927 24.235 28.261 1.00 53.05 O +HETATM 1153 O HOH A 285 8.469 24.914 28.323 1.00 76.29 O +HETATM 1154 O HOH A 286 0.504 26.234 30.223 1.00 48.47 O +HETATM 1155 O HOH A 287 4.961 6.376 30.326 1.00 57.17 O +HETATM 1156 O HOH A 288 -9.395 28.233 30.605 1.00 55.86 O +HETATM 1157 O HOH A 289 -7.403 29.010 31.768 1.00 58.13 O +HETATM 1158 O HOH A 290 17.262 22.252 32.977 1.00 32.13 O +HETATM 1159 O HOH A 291 -13.958 24.749 32.936 1.00 40.16 O +HETATM 1160 O HOH A 292 11.050 6.576 33.893 1.00 53.38 O +HETATM 1161 O HOH A 293 -6.940 30.679 34.967 1.00 57.95 O +HETATM 1162 O HOH A 294 -7.751 19.631 32.932 1.00 55.95 O +HETATM 1163 O HOH A 295 -11.917 25.473 35.232 1.00 70.62 O +HETATM 1164 O HOH A 296 -0.614 22.162 37.001 1.00 49.79 O +HETATM 1165 O HOH A 297 -5.763 25.243 36.097 1.00 78.09 O +HETATM 1166 O HOH A 298 -0.024 14.493 36.828 1.00 63.91 O +HETATM 1167 O HOH A 299 0.443 17.296 2.028 1.00 52.55 O +HETATM 1168 O HOH A 300 1.738 27.507 3.463 1.00 74.82 O +HETATM 1169 O HOH A 301 3.836 11.760 3.259 1.00 57.42 O +HETATM 1170 O HOH A 302 -9.211 4.115 14.687 1.00 48.13 O +HETATM 1171 O HOH A 303 16.205 21.210 16.009 1.00 69.59 O +HETATM 1172 O HOH A 304 -14.845 6.428 21.717 1.00 61.77 O +HETATM 1173 O HOH A 305 -13.311 8.488 24.665 1.00 62.09 O +HETATM 1174 O HOH A 306 8.880 27.820 26.816 1.00 71.28 O +HETATM 1175 O HOH A 307 0.932 10.327 2.387 1.00 62.28 O +HETATM 1176 O HOH A 308 -32.793 6.518 16.878 1.00 55.27 O +HETATM 1177 O HOH A 309 -10.109 33.422 4.951 1.00 51.37 O +HETATM 1178 O HOH A 310 -6.930 35.720 3.927 1.00 68.08 O +HETATM 1179 O HOH A 311 -1.458 29.021 31.741 1.00 71.39 O +HETATM 1180 O HOH A 312 -7.776 27.408 33.976 1.00 51.50 O +HETATM 1181 O HOH A 313 2.002 13.196 3.708 1.00 54.99 O +HETATM 1182 O HOH A 314 7.005 28.792 27.719 1.00 69.52 O +HETATM 1183 O HOH A 315 -14.736 20.042 16.788 1.00 37.49 O +HETATM 1184 O HOH A 316 17.457 15.414 26.607 1.00 36.58 O +HETATM 1185 O HOH A 317 1.388 37.676 19.438 1.00 42.27 O +HETATM 1186 O HOH A 318 12.884 12.733 37.805 0.50 65.31 O +HETATM 1187 O HOH A 319 7.795 26.278 15.645 1.00 44.16 O +CONECT 48 981 +CONECT 238 889 +CONECT 513 630 +CONECT 601 724 +CONECT 630 513 +CONECT 724 601 +CONECT 889 238 +CONECT 981 48 +MASTER 294 0 0 7 3 0 0 6 1186 1 8 10 +END diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/cg.pdb b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/cg.pdb new file mode 100644 index 000000000..a02588630 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/cg.pdb @@ -0,0 +1,620 @@ +ATOM 1 BB LYS A 1 2.639 11.475 9.582 1.00 0.00 +ATOM 2 SC1 LYS A 1 -0.175 10.268 8.951 1.00 0.00 +ATOM 3 SC2 LYS A 1 -3.127 10.593 7.836 1.00 0.00 +ATOM 4 BB VAL A 2 1.690 13.537 6.781 1.00 0.00 +ATOM 5 SC1 VAL A 2 3.923 14.682 6.344 1.00 0.00 +ATOM 6 BB PHE A 3 -0.462 15.938 6.712 1.00 0.00 +ATOM 7 SC1 PHE A 3 -2.271 14.922 9.060 1.00 0.00 +ATOM 8 SC2 PHE A 3 -2.225 13.320 10.859 1.00 0.00 +ATOM 9 SC3 PHE A 3 -3.911 13.493 10.120 1.00 0.00 +ATOM 10 BB GLY A 4 -3.140 17.400 5.451 1.00 0.00 +ATOM 11 BB ARG A 5 -4.795 20.126 6.006 1.00 0.00 +ATOM 12 SC1 ARG A 5 -4.291 23.082 5.095 1.00 0.00 +ATOM 13 SC2 ARG A 5 -6.292 24.514 3.025 1.00 0.00 +ATOM 14 BB CYS A 6 -7.808 18.930 5.720 1.00 0.00 +ATOM 15 SC1 CYS A 6 -8.652 20.827 3.310 1.00 0.00 +ATOM 16 BB GLU A 7 -7.382 16.259 7.180 1.00 0.00 +ATOM 17 SC1 GLU A 7 -5.177 13.208 6.001 1.00 0.00 +ATOM 18 BB LEU A 8 -6.702 17.550 9.915 1.00 0.00 +ATOM 19 SC1 LEU A 8 -4.062 18.230 11.133 1.00 0.00 +ATOM 20 BB ALA A 9 -9.165 19.238 10.352 1.00 0.00 +ATOM 21 SC1 ALA A 9 -9.039 21.012 8.954 1.00 0.00 +ATOM 22 BB ALA A 10 -11.115 16.799 10.385 1.00 0.00 +ATOM 23 SC1 ALA A 10 -11.457 16.297 8.313 1.00 0.00 +ATOM 24 BB ALA A 11 -9.799 15.341 12.828 1.00 0.00 +ATOM 25 SC1 ALA A 11 -8.153 14.250 12.041 1.00 0.00 +ATOM 26 BB MET A 12 -10.001 17.627 14.914 1.00 0.00 +ATOM 27 SC1 MET A 12 -6.277 19.726 14.570 1.00 0.00 +ATOM 28 BB LYS A 13 -13.057 17.914 14.703 1.00 0.00 +ATOM 29 SC1 LYS A 13 -14.633 19.476 12.605 1.00 0.00 +ATOM 30 SC2 LYS A 13 -17.419 20.478 11.394 1.00 0.00 +ATOM 31 BB ARG A 14 -13.733 15.012 15.508 1.00 0.00 +ATOM 32 SC1 ARG A 14 -13.808 12.618 13.693 1.00 0.00 +ATOM 33 SC2 ARG A 14 -12.388 9.675 14.151 1.00 0.00 +ATOM 34 BB HIS A 15 -11.988 15.613 18.357 1.00 0.00 +ATOM 35 SC1 HIS A 15 -10.087 14.082 17.707 1.00 0.00 +ATOM 36 SC2 HIS A 15 -9.556 11.718 17.990 1.00 0.00 +ATOM 37 SC3 HIS A 15 -9.583 12.289 16.299 1.00 0.00 +ATOM 38 BB GLY A 16 -13.198 18.589 19.528 1.00 0.00 +ATOM 39 BB LEU A 17 -11.512 21.352 18.621 1.00 0.00 +ATOM 40 SC1 LEU A 17 -8.675 20.110 19.004 1.00 0.00 +ATOM 41 BB ASP A 18 -13.779 23.076 17.745 1.00 0.00 +ATOM 42 SC1 ASP A 18 -14.750 24.262 14.952 1.00 0.00 +ATOM 43 BB ASN A 19 -14.017 25.660 19.997 1.00 0.00 +ATOM 44 SC1 ASN A 19 -15.703 27.056 17.780 1.00 0.00 +ATOM 45 BB TYR A 20 -12.098 24.907 22.104 1.00 0.00 +ATOM 46 SC1 TYR A 20 -11.624 22.480 22.680 1.00 0.00 +ATOM 47 SC2 TYR A 20 -12.378 20.931 24.472 1.00 0.00 +ATOM 48 SC3 TYR A 20 -10.403 22.290 24.823 1.00 0.00 +ATOM 49 SC4 TYR A 20 -11.170 20.782 26.643 1.00 0.00 +ATOM 50 BB ARG A 21 -12.138 27.347 24.261 1.00 0.00 +ATOM 51 SC1 ARG A 21 -11.039 25.993 26.476 1.00 0.00 +ATOM 52 SC2 ARG A 21 -11.248 25.333 29.887 1.00 0.00 +ATOM 53 BB GLY A 22 -12.733 29.396 21.691 1.00 0.00 +ATOM 54 BB TYR A 23 -10.999 27.802 19.437 1.00 0.00 +ATOM 55 SC1 TYR A 23 -8.709 28.306 20.758 1.00 0.00 +ATOM 56 SC2 TYR A 23 -7.220 30.161 21.378 1.00 0.00 +ATOM 57 SC3 TYR A 23 -8.220 28.823 23.132 1.00 0.00 +ATOM 58 SC4 TYR A 23 -6.690 30.729 23.724 1.00 0.00 +ATOM 59 BB SER A 24 -10.710 27.715 16.317 1.00 0.00 +ATOM 60 SC1 SER A 24 -11.357 29.505 15.047 1.00 0.00 +ATOM 61 BB LEU A 25 -9.704 25.486 13.971 1.00 0.00 +ATOM 62 SC1 LEU A 25 -11.124 23.037 12.733 1.00 0.00 +ATOM 63 BB GLY A 26 -7.516 27.367 12.601 1.00 0.00 +ATOM 64 BB ASN A 27 -5.621 27.444 15.114 1.00 0.00 +ATOM 65 SC1 ASN A 27 -7.130 30.091 16.604 1.00 0.00 +ATOM 66 BB TRP A 28 -4.823 24.437 15.216 1.00 0.00 +ATOM 67 SC1 TRP A 28 -6.816 23.669 16.888 1.00 0.00 +ATOM 68 SC2 TRP A 28 -8.472 24.497 18.485 1.00 0.00 +ATOM 69 SC3 TRP A 28 -7.007 23.915 19.324 1.00 0.00 +ATOM 70 SC4 TRP A 28 -5.190 23.090 19.929 1.00 0.00 +ATOM 71 SC5 TRP A 28 -6.586 23.809 21.385 1.00 0.00 +ATOM 72 BB VAL A 29 -3.693 24.286 12.296 1.00 0.00 +ATOM 73 SC1 VAL A 29 -5.534 23.426 10.637 1.00 0.00 +ATOM 74 BB CYS A 30 -1.621 26.525 12.561 1.00 0.00 +ATOM 75 SC1 CYS A 30 -1.819 29.329 12.180 1.00 0.00 +ATOM 76 BB ALA A 31 -0.017 25.310 14.844 1.00 0.00 +ATOM 77 SC1 ALA A 31 -1.089 25.781 16.704 1.00 0.00 +ATOM 78 BB ALA A 32 0.803 22.643 13.335 1.00 0.00 +ATOM 79 SC1 ALA A 32 -0.823 21.268 13.540 1.00 0.00 +ATOM 80 BB LYS A 33 2.315 23.856 11.063 1.00 0.00 +ATOM 81 SC1 LYS A 33 1.528 24.936 8.648 1.00 0.00 +ATOM 82 SC2 LYS A 33 3.181 24.241 6.023 1.00 0.00 +ATOM 83 BB PHE A 34 4.489 25.452 12.866 1.00 0.00 +ATOM 84 SC1 PHE A 34 3.533 28.017 11.764 1.00 0.00 +ATOM 85 SC2 PHE A 34 3.676 28.811 9.478 1.00 0.00 +ATOM 86 SC3 PHE A 34 2.119 29.392 10.320 1.00 0.00 +ATOM 87 BB GLU A 35 5.438 23.062 14.808 1.00 0.00 +ATOM 88 SC1 GLU A 35 4.384 24.445 17.868 1.00 0.00 +ATOM 89 BB SER A 36 5.460 20.261 12.481 1.00 0.00 +ATOM 90 SC1 SER A 36 3.910 19.302 13.526 1.00 0.00 +ATOM 91 BB ASN A 37 4.373 20.311 9.536 1.00 0.00 +ATOM 92 SC1 ASN A 37 5.825 21.444 7.332 1.00 0.00 +ATOM 93 BB PHE A 38 2.210 17.893 10.035 1.00 0.00 +ATOM 94 SC1 PHE A 38 0.483 19.631 8.557 1.00 0.00 +ATOM 95 SC2 PHE A 38 -0.946 21.473 9.190 1.00 0.00 +ATOM 96 SC3 PHE A 38 -0.576 21.466 7.384 1.00 0.00 +ATOM 97 BB ASN A 39 4.173 16.002 11.723 1.00 0.00 +ATOM 98 SC1 ASN A 39 6.545 14.631 10.411 1.00 0.00 +ATOM 99 BB THR A 40 3.958 13.345 14.027 1.00 0.00 +ATOM 100 SC1 THR A 40 2.081 11.990 13.217 1.00 0.00 +ATOM 101 BB GLN A 41 7.384 12.897 14.242 1.00 0.00 +ATOM 102 SC1 GLN A 41 7.443 9.446 12.260 1.00 0.00 +ATOM 103 BB ALA A 42 8.128 15.397 15.663 1.00 0.00 +ATOM 104 SC1 ALA A 42 7.744 17.108 14.349 1.00 0.00 +ATOM 105 BB THR A 43 11.243 16.628 17.077 1.00 0.00 +ATOM 106 SC1 THR A 43 11.479 14.266 18.039 1.00 0.00 +ATOM 107 BB ASN A 44 12.562 18.715 19.852 1.00 0.00 +ATOM 108 SC1 ASN A 44 11.937 20.259 16.961 1.00 0.00 +ATOM 109 BB ARG A 45 15.129 20.096 21.456 1.00 0.00 +ATOM 110 SC1 ARG A 45 16.691 18.207 23.144 1.00 0.00 +ATOM 111 SC2 ARG A 45 18.247 15.570 23.629 1.00 0.00 +ATOM 112 BB ASN A 46 16.041 21.551 24.473 1.00 0.00 +ATOM 113 SC1 ASN A 46 12.650 22.425 24.012 1.00 0.00 +ATOM 114 BB THR A 47 18.023 23.297 26.635 1.00 0.00 +ATOM 115 SC1 THR A 47 18.237 25.668 25.594 1.00 0.00 +ATOM 116 BB ASP A 48 16.675 21.999 29.253 1.00 0.00 +ATOM 117 SC1 ASP A 48 14.075 22.841 29.287 1.00 0.00 +ATOM 118 BB GLY A 49 16.204 18.860 28.035 1.00 0.00 +ATOM 119 BB SER A 50 13.844 18.923 26.736 1.00 0.00 +ATOM 120 SC1 SER A 50 12.091 20.191 27.770 1.00 0.00 +ATOM 121 BB THR A 51 11.005 17.685 24.693 1.00 0.00 +ATOM 122 SC1 THR A 51 12.864 16.026 23.443 1.00 0.00 +ATOM 123 BB ASP A 52 9.219 17.821 21.592 1.00 0.00 +ATOM 124 SC1 ASP A 52 9.031 21.088 22.419 1.00 0.00 +ATOM 125 BB TYR A 53 6.010 16.280 20.504 1.00 0.00 +ATOM 126 SC1 TYR A 53 7.247 14.330 21.880 1.00 0.00 +ATOM 127 SC2 TYR A 53 8.942 14.562 23.703 1.00 0.00 +ATOM 128 SC3 TYR A 53 9.232 12.836 22.050 1.00 0.00 +ATOM 129 SC4 TYR A 53 10.883 13.050 23.887 1.00 0.00 +ATOM 130 BB GLY A 54 4.646 16.325 17.560 1.00 0.00 +ATOM 131 BB ILE A 55 2.163 18.176 16.074 1.00 0.00 +ATOM 132 SC1 ILE A 55 0.153 16.813 14.439 1.00 0.00 +ATOM 133 BB LEU A 56 2.206 19.986 18.993 1.00 0.00 +ATOM 134 SC1 LEU A 56 -1.026 20.379 18.593 1.00 0.00 +ATOM 135 BB GLN A 57 4.751 20.064 20.691 1.00 0.00 +ATOM 136 SC1 GLN A 57 7.224 19.970 18.175 1.00 0.00 +ATOM 137 BB ILE A 58 4.983 18.397 23.441 1.00 0.00 +ATOM 138 SC1 ILE A 58 1.868 17.963 23.794 1.00 0.00 +ATOM 139 BB ASN A 59 6.232 18.680 26.587 1.00 0.00 +ATOM 140 SC1 ASN A 59 8.436 20.830 27.190 1.00 0.00 +ATOM 141 BB SER A 60 8.395 16.813 28.976 1.00 0.00 +ATOM 142 SC1 SER A 60 10.130 16.060 27.751 1.00 0.00 +ATOM 143 BB ARG A 61 8.281 18.584 31.532 1.00 0.00 +ATOM 144 SC1 ARG A 61 9.759 21.040 32.156 1.00 0.00 +ATOM 145 SC2 ARG A 61 12.735 20.588 32.524 1.00 0.00 +ATOM 146 BB TRP A 62 4.865 18.317 31.928 1.00 0.00 +ATOM 147 SC1 TRP A 62 4.900 20.805 31.898 1.00 0.00 +ATOM 148 SC2 TRP A 62 6.376 22.506 31.097 1.00 0.00 +ATOM 149 SC3 TRP A 62 6.294 22.487 32.881 1.00 0.00 +ATOM 150 SC4 TRP A 62 5.936 22.198 34.895 1.00 0.00 +ATOM 151 SC5 TRP A 62 7.247 23.716 34.252 1.00 0.00 +ATOM 152 BB TRP A 63 3.099 16.093 29.851 1.00 0.00 +ATOM 153 SC1 TRP A 63 2.540 18.368 28.720 1.00 0.00 +ATOM 154 SC2 TRP A 63 2.928 20.769 28.863 1.00 0.00 +ATOM 155 SC3 TRP A 63 1.466 20.330 29.738 1.00 0.00 +ATOM 156 SC4 TRP A 63 -0.224 19.473 30.655 1.00 0.00 +ATOM 157 SC5 TRP A 63 0.131 21.566 30.772 1.00 0.00 +ATOM 158 BB CYS A 64 5.378 13.811 29.460 1.00 0.00 +ATOM 159 SC1 CYS A 64 5.333 13.856 26.701 1.00 0.00 +ATOM 160 BB ASN A 65 7.125 10.685 29.302 1.00 0.00 +ATOM 161 SC1 ASN A 65 8.140 9.329 31.687 1.00 0.00 +ATOM 162 BB ASP A 66 10.804 10.101 28.348 1.00 0.00 +ATOM 163 SC1 ASP A 66 11.494 12.585 27.497 1.00 0.00 +ATOM 164 BB GLY A 67 13.137 9.353 30.627 1.00 0.00 +ATOM 165 BB ARG A 68 15.010 12.302 30.311 1.00 0.00 +ATOM 166 SC1 ARG A 68 15.780 11.749 27.753 1.00 0.00 +ATOM 167 SC2 ARG A 68 16.274 12.982 24.249 1.00 0.00 +ATOM 168 BB THR A 69 13.256 14.339 32.420 1.00 0.00 +ATOM 169 SC1 THR A 69 12.492 15.745 30.301 1.00 0.00 +ATOM 170 BB PRO A 70 14.071 15.853 35.155 1.00 0.00 +ATOM 171 SC1 PRO A 70 16.140 15.248 34.269 1.00 0.00 +ATOM 172 BB GLY A 71 11.144 16.674 36.571 1.00 0.00 +ATOM 173 BB SER A 72 8.817 15.450 35.411 1.00 0.00 +ATOM 174 SC1 SER A 72 8.557 14.615 32.981 1.00 0.00 +ATOM 175 BB ARG A 73 5.096 15.473 35.500 1.00 0.00 +ATOM 176 SC1 ARG A 73 5.100 18.319 36.883 1.00 0.00 +ATOM 177 SC2 ARG A 73 4.230 20.855 39.417 1.00 0.00 +ATOM 178 BB ASN A 74 2.925 13.984 33.620 1.00 0.00 +ATOM 179 SC1 ASN A 74 3.473 11.411 32.304 1.00 0.00 +ATOM 180 BB LEU A 75 -0.018 15.290 33.079 1.00 0.00 +ATOM 181 SC1 LEU A 75 0.573 17.947 34.719 1.00 0.00 +ATOM 182 BB CYS A 76 -1.120 13.150 30.669 1.00 0.00 +ATOM 183 SC1 CYS A 76 -1.265 15.571 28.787 1.00 0.00 +ATOM 184 BB ASN A 77 -0.240 10.215 31.165 1.00 0.00 +ATOM 185 SC1 ASN A 77 -1.365 8.776 33.204 1.00 0.00 +ATOM 186 BB ILE A 78 2.290 9.735 29.023 1.00 0.00 +ATOM 187 SC1 ILE A 78 0.451 10.630 27.183 1.00 0.00 +ATOM 188 BB PRO A 79 4.082 8.766 26.632 1.00 0.00 +ATOM 189 SC1 PRO A 79 3.738 6.626 27.089 1.00 0.00 +ATOM 190 BB CYS A 80 5.658 10.589 24.229 1.00 0.00 +ATOM 191 SC1 CYS A 80 7.217 12.587 26.174 1.00 0.00 +ATOM 192 BB SER A 81 5.429 8.481 21.897 1.00 0.00 +ATOM 193 SC1 SER A 81 6.595 6.616 22.740 1.00 0.00 +ATOM 194 BB ALA A 82 2.295 8.651 21.623 1.00 0.00 +ATOM 195 SC1 ALA A 82 1.481 8.009 23.384 1.00 0.00 +ATOM 196 BB LEU A 83 2.615 11.581 20.063 1.00 0.00 +ATOM 197 SC1 LEU A 83 2.319 13.242 22.880 1.00 0.00 +ATOM 198 BB LEU A 84 3.681 10.054 17.106 1.00 0.00 +ATOM 199 SC1 LEU A 84 6.667 10.906 18.168 1.00 0.00 +ATOM 200 BB SER A 85 1.264 9.077 15.966 1.00 0.00 +ATOM 201 SC1 SER A 85 -0.052 7.196 16.978 1.00 0.00 +ATOM 202 BB SER A 86 -1.140 8.821 13.379 1.00 0.00 +ATOM 203 SC1 SER A 86 0.142 7.237 11.707 1.00 0.00 +ATOM 204 BB ASP A 87 -2.939 9.008 15.828 1.00 0.00 +ATOM 205 SC1 ASP A 87 -5.391 7.382 16.677 1.00 0.00 +ATOM 206 BB ILE A 88 -4.179 12.019 17.409 1.00 0.00 +ATOM 207 SC1 ILE A 88 -4.687 13.702 15.370 1.00 0.00 +ATOM 208 BB THR A 89 -5.604 11.572 20.168 1.00 0.00 +ATOM 209 SC1 THR A 89 -7.305 9.653 19.626 1.00 0.00 +ATOM 210 BB ALA A 90 -3.403 12.099 22.406 1.00 0.00 +ATOM 211 SC1 ALA A 90 -2.331 10.290 22.751 1.00 0.00 +ATOM 212 BB SER A 91 -2.701 15.008 21.510 1.00 0.00 +ATOM 213 SC1 SER A 91 -0.683 14.603 19.718 1.00 0.00 +ATOM 214 BB VAL A 92 -5.495 16.211 21.888 1.00 0.00 +ATOM 215 SC1 VAL A 92 -6.856 15.900 19.617 1.00 0.00 +ATOM 216 BB ASN A 93 -6.052 15.518 24.908 1.00 0.00 +ATOM 217 SC1 ASN A 93 -7.766 12.659 24.393 1.00 0.00 +ATOM 218 BB CYS A 94 -3.559 17.000 25.910 1.00 0.00 +ATOM 219 SC1 CYS A 94 -0.957 16.123 26.475 1.00 0.00 +ATOM 220 BB ALA A 95 -4.255 19.812 24.686 1.00 0.00 +ATOM 221 SC1 ALA A 95 -3.774 19.698 22.627 1.00 0.00 +ATOM 222 BB LYS A 96 -6.784 20.236 26.367 1.00 0.00 +ATOM 223 SC1 LYS A 96 -9.033 18.462 24.585 1.00 0.00 +ATOM 224 SC2 LYS A 96 -11.333 17.085 22.831 1.00 0.00 +ATOM 225 BB LYS A 97 -5.235 20.566 29.058 1.00 0.00 +ATOM 226 SC1 LYS A 97 -5.546 17.841 30.375 1.00 0.00 +ATOM 227 SC2 LYS A 97 -7.854 16.295 31.743 1.00 0.00 +ATOM 228 BB ILE A 98 -3.395 22.896 28.310 1.00 0.00 +ATOM 229 SC1 ILE A 98 -0.911 21.639 26.782 1.00 0.00 +ATOM 230 BB VAL A 99 -5.623 25.068 27.332 1.00 0.00 +ATOM 231 SC1 VAL A 99 -6.389 24.959 25.034 1.00 0.00 +ATOM 232 BB SER A 100 -7.076 25.024 30.315 1.00 0.00 +ATOM 233 SC1 SER A 100 -8.629 23.014 29.561 1.00 0.00 +ATOM 234 BB ASP A 101 -4.377 26.175 32.122 1.00 0.00 +ATOM 235 SC1 ASP A 101 -2.145 24.522 32.746 1.00 0.00 +ATOM 236 BB GLY A 102 -4.573 29.668 31.411 1.00 0.00 +ATOM 237 BB ASN A 103 -2.911 30.608 28.504 1.00 0.00 +ATOM 238 SC1 ASN A 103 -0.657 31.446 30.604 1.00 0.00 +ATOM 239 BB GLY A 104 -3.754 28.780 26.490 1.00 0.00 +ATOM 240 BB MET A 105 -2.262 29.047 23.290 1.00 0.00 +ATOM 241 SC1 MET A 105 -4.583 27.642 20.426 1.00 0.00 +ATOM 242 BB ASN A 106 0.330 30.437 24.437 1.00 0.00 +ATOM 243 SC1 ASN A 106 -1.234 33.304 24.677 1.00 0.00 +ATOM 244 BB ALA A 107 1.799 27.756 24.924 1.00 0.00 +ATOM 245 SC1 ALA A 107 0.585 26.599 26.143 1.00 0.00 +ATOM 246 BB TRP A 108 2.266 28.283 21.836 1.00 0.00 +ATOM 247 SC1 TRP A 108 1.201 25.872 21.084 1.00 0.00 +ATOM 248 SC2 TRP A 108 1.421 23.478 21.263 1.00 0.00 +ATOM 249 SC3 TRP A 108 -0.097 24.022 21.986 1.00 0.00 +ATOM 250 SC4 TRP A 108 -1.738 24.948 22.755 1.00 0.00 +ATOM 251 SC5 TRP A 108 -1.597 22.821 22.864 1.00 0.00 +ATOM 252 BB VAL A 109 4.676 29.905 20.293 1.00 0.00 +ATOM 253 SC1 VAL A 109 6.981 29.495 20.948 1.00 0.00 +ATOM 254 BB ALA A 110 3.789 29.741 17.230 1.00 0.00 +ATOM 255 SC1 ALA A 110 4.783 28.117 16.262 1.00 0.00 +ATOM 256 BB TRP A 111 1.005 30.817 17.760 1.00 0.00 +ATOM 257 SC1 TRP A 111 -0.914 29.450 18.540 1.00 0.00 +ATOM 258 SC2 TRP A 111 -3.120 29.950 17.528 1.00 0.00 +ATOM 259 SC3 TRP A 111 -2.831 30.936 19.012 1.00 0.00 +ATOM 260 SC4 TRP A 111 -2.231 31.907 20.786 1.00 0.00 +ATOM 261 SC5 TRP A 111 -4.106 32.361 19.902 1.00 0.00 +ATOM 262 BB ARG A 112 1.738 33.540 18.922 1.00 0.00 +ATOM 263 SC1 ARG A 112 2.360 34.094 21.939 1.00 0.00 +ATOM 264 SC2 ARG A 112 4.788 33.235 23.642 1.00 0.00 +ATOM 265 BB ASN A 113 3.756 34.374 16.423 1.00 0.00 +ATOM 266 SC1 ASN A 113 6.187 34.311 18.635 1.00 0.00 +ATOM 267 BB ARG A 114 1.852 33.135 13.724 1.00 0.00 +ATOM 268 SC1 ARG A 114 4.636 31.613 13.473 1.00 0.00 +ATOM 269 SC2 ARG A 114 6.636 30.401 10.985 1.00 0.00 +ATOM 270 BB CYS A 115 -1.437 33.238 14.504 1.00 0.00 +ATOM 271 SC1 CYS A 115 -0.808 30.194 14.254 1.00 0.00 +ATOM 272 BB LYS A 116 -1.988 35.329 16.238 1.00 0.00 +ATOM 273 SC1 LYS A 116 -2.027 35.559 19.418 1.00 0.00 +ATOM 274 SC2 LYS A 116 -2.220 36.558 22.473 1.00 0.00 +ATOM 275 BB GLY A 117 -4.045 37.726 14.692 1.00 0.00 +ATOM 276 BB THR A 118 -4.893 36.143 12.264 1.00 0.00 +ATOM 277 SC1 THR A 118 -2.485 35.254 11.745 1.00 0.00 +ATOM 278 BB ASP A 119 -6.359 34.587 9.404 1.00 0.00 +ATOM 279 SC1 ASP A 119 -8.345 35.153 7.571 1.00 0.00 +ATOM 280 BB VAL A 120 -7.168 31.420 10.401 1.00 0.00 +ATOM 281 SC1 VAL A 120 -6.503 31.706 12.841 1.00 0.00 +ATOM 282 BB GLN A 121 -9.427 30.636 8.355 1.00 0.00 +ATOM 283 SC1 GLN A 121 -12.840 31.907 8.761 1.00 0.00 +ATOM 284 BB ALA A 122 -7.518 29.912 5.982 1.00 0.00 +ATOM 285 SC1 ALA A 122 -6.378 31.657 5.724 1.00 0.00 +ATOM 286 BB TRP A 123 -6.857 26.906 7.032 1.00 0.00 +ATOM 287 SC1 TRP A 123 -4.923 27.686 8.656 1.00 0.00 +ATOM 288 SC2 TRP A 123 -3.421 29.540 9.108 1.00 0.00 +ATOM 289 SC3 TRP A 123 -2.625 28.266 8.146 1.00 0.00 +ATOM 290 SC4 TRP A 123 -2.046 26.596 7.064 1.00 0.00 +ATOM 291 SC5 TRP A 123 -0.697 28.183 7.392 1.00 0.00 +ATOM 292 BB ILE A 124 -9.996 25.855 6.127 1.00 0.00 +ATOM 293 SC1 ILE A 124 -10.902 25.947 8.637 1.00 0.00 +ATOM 294 BB ARG A 125 -10.025 26.520 3.346 1.00 0.00 +ATOM 295 SC1 ARG A 125 -10.343 29.456 2.036 1.00 0.00 +ATOM 296 SC2 ARG A 125 -7.917 30.428 0.891 1.00 0.00 +ATOM 297 BB GLY A 126 -11.809 24.221 1.156 1.00 0.00 +ATOM 298 BB CYS A 127 -13.006 22.378 3.220 1.00 0.00 +ATOM 299 SC1 CYS A 127 -10.025 22.210 4.507 1.00 0.00 +ATOM 300 BB ARG A 128 -14.539 19.397 4.032 1.00 0.00 +ATOM 301 SC1 ARG A 128 -16.241 17.914 2.040 1.00 0.00 +ATOM 302 SC2 ARG A 128 -15.487 16.199 -0.582 1.00 0.00 +ATOM 303 BB LEU A 129 -17.104 19.979 6.793 1.00 0.00 +ATOM 304 SC1 LEU A 129 -13.806 20.960 8.017 1.00 0.00 +ATOM 305 CA LYS A 1 2.639 11.475 9.582 1.00 0.00 +ATOM 306 CA VAL A 2 1.690 13.537 6.781 1.00 0.00 +ATOM 307 CA PHE A 3 -0.462 15.938 6.712 1.00 0.00 +ATOM 308 CA GLY A 4 -3.140 17.400 5.451 1.00 0.00 +ATOM 309 CA ARG A 5 -4.795 20.126 6.006 1.00 0.00 +ATOM 310 CA CYS A 6 -7.808 18.930 5.720 1.00 0.00 +ATOM 311 CA GLU A 7 -7.382 16.259 7.180 1.00 0.00 +ATOM 312 CA LEU A 8 -6.702 17.550 9.915 1.00 0.00 +ATOM 313 CA ALA A 9 -9.165 19.238 10.352 1.00 0.00 +ATOM 314 CA ALA A 10 -11.115 16.799 10.385 1.00 0.00 +ATOM 315 CA ALA A 11 -9.799 15.341 12.828 1.00 0.00 +ATOM 316 CA MET A 12 -10.001 17.627 14.914 1.00 0.00 +ATOM 317 CA LYS A 13 -13.057 17.914 14.703 1.00 0.00 +ATOM 318 CA ARG A 14 -13.733 15.012 15.508 1.00 0.00 +ATOM 319 CA HIS A 15 -11.988 15.613 18.357 1.00 0.00 +ATOM 320 CA GLY A 16 -13.198 18.589 19.528 1.00 0.00 +ATOM 321 CA LEU A 17 -11.512 21.352 18.621 1.00 0.00 +ATOM 322 CA ASP A 18 -13.779 23.076 17.745 1.00 0.00 +ATOM 323 CA ASN A 19 -14.017 25.660 19.997 1.00 0.00 +ATOM 324 CA TYR A 20 -12.098 24.907 22.104 1.00 0.00 +ATOM 325 CA ARG A 21 -12.138 27.347 24.261 1.00 0.00 +ATOM 326 CA GLY A 22 -12.733 29.396 21.691 1.00 0.00 +ATOM 327 CA TYR A 23 -10.999 27.802 19.437 1.00 0.00 +ATOM 328 CA SER A 24 -10.710 27.715 16.317 1.00 0.00 +ATOM 329 CA LEU A 25 -9.704 25.486 13.971 1.00 0.00 +ATOM 330 CA GLY A 26 -7.516 27.367 12.601 1.00 0.00 +ATOM 331 CA ASN A 27 -5.621 27.444 15.114 1.00 0.00 +ATOM 332 CA TRP A 28 -4.823 24.437 15.216 1.00 0.00 +ATOM 333 CA VAL A 29 -3.693 24.286 12.296 1.00 0.00 +ATOM 334 CA CYS A 30 -1.621 26.525 12.561 1.00 0.00 +ATOM 335 CA ALA A 31 -0.017 25.310 14.844 1.00 0.00 +ATOM 336 CA ALA A 32 0.803 22.643 13.335 1.00 0.00 +ATOM 337 CA LYS A 33 2.315 23.856 11.063 1.00 0.00 +ATOM 338 CA PHE A 34 4.489 25.452 12.866 1.00 0.00 +ATOM 339 CA GLU A 35 5.438 23.062 14.808 1.00 0.00 +ATOM 340 CA SER A 36 5.460 20.261 12.481 1.00 0.00 +ATOM 341 CA ASN A 37 4.373 20.311 9.536 1.00 0.00 +ATOM 342 CA PHE A 38 2.210 17.893 10.035 1.00 0.00 +ATOM 343 CA ASN A 39 4.173 16.002 11.723 1.00 0.00 +ATOM 344 CA THR A 40 3.958 13.345 14.027 1.00 0.00 +ATOM 345 CA GLN A 41 7.384 12.897 14.242 1.00 0.00 +ATOM 346 CA ALA A 42 8.128 15.397 15.663 1.00 0.00 +ATOM 347 CA THR A 43 11.243 16.628 17.077 1.00 0.00 +ATOM 348 CA ASN A 44 12.562 18.715 19.852 1.00 0.00 +ATOM 349 CA ARG A 45 15.129 20.096 21.456 1.00 0.00 +ATOM 350 CA ASN A 46 16.041 21.551 24.473 1.00 0.00 +ATOM 351 CA THR A 47 18.023 23.297 26.635 1.00 0.00 +ATOM 352 CA ASP A 48 16.675 21.999 29.253 1.00 0.00 +ATOM 353 CA GLY A 49 16.204 18.860 28.035 1.00 0.00 +ATOM 354 CA SER A 50 13.844 18.923 26.736 1.00 0.00 +ATOM 355 CA THR A 51 11.005 17.685 24.693 1.00 0.00 +ATOM 356 CA ASP A 52 9.219 17.821 21.592 1.00 0.00 +ATOM 357 CA TYR A 53 6.010 16.280 20.504 1.00 0.00 +ATOM 358 CA GLY A 54 4.646 16.325 17.560 1.00 0.00 +ATOM 359 CA ILE A 55 2.163 18.176 16.074 1.00 0.00 +ATOM 360 CA LEU A 56 2.206 19.986 18.993 1.00 0.00 +ATOM 361 CA GLN A 57 4.751 20.064 20.691 1.00 0.00 +ATOM 362 CA ILE A 58 4.983 18.397 23.441 1.00 0.00 +ATOM 363 CA ASN A 59 6.232 18.680 26.587 1.00 0.00 +ATOM 364 CA SER A 60 8.395 16.813 28.976 1.00 0.00 +ATOM 365 CA ARG A 61 8.281 18.584 31.532 1.00 0.00 +ATOM 366 CA TRP A 62 4.865 18.317 31.928 1.00 0.00 +ATOM 367 CA TRP A 63 3.099 16.093 29.851 1.00 0.00 +ATOM 368 CA CYS A 64 5.378 13.811 29.460 1.00 0.00 +ATOM 369 CA ASN A 65 7.125 10.685 29.302 1.00 0.00 +ATOM 370 CA ASP A 66 10.804 10.101 28.348 1.00 0.00 +ATOM 371 CA GLY A 67 13.137 9.353 30.627 1.00 0.00 +ATOM 372 CA ARG A 68 15.010 12.302 30.311 1.00 0.00 +ATOM 373 CA THR A 69 13.256 14.339 32.420 1.00 0.00 +ATOM 374 CA PRO A 70 14.071 15.853 35.155 1.00 0.00 +ATOM 375 CA GLY A 71 11.144 16.674 36.571 1.00 0.00 +ATOM 376 CA SER A 72 8.817 15.450 35.411 1.00 0.00 +ATOM 377 CA ARG A 73 5.096 15.473 35.500 1.00 0.00 +ATOM 378 CA ASN A 74 2.925 13.984 33.620 1.00 0.00 +ATOM 379 CA LEU A 75 -0.018 15.290 33.079 1.00 0.00 +ATOM 380 CA CYS A 76 -1.120 13.150 30.669 1.00 0.00 +ATOM 381 CA ASN A 77 -0.240 10.215 31.165 1.00 0.00 +ATOM 382 CA ILE A 78 2.290 9.735 29.023 1.00 0.00 +ATOM 383 CA PRO A 79 4.082 8.766 26.632 1.00 0.00 +ATOM 384 CA CYS A 80 5.658 10.589 24.229 1.00 0.00 +ATOM 385 CA SER A 81 5.429 8.481 21.897 1.00 0.00 +ATOM 386 CA ALA A 82 2.295 8.651 21.623 1.00 0.00 +ATOM 387 CA LEU A 83 2.615 11.581 20.063 1.00 0.00 +ATOM 388 CA LEU A 84 3.681 10.054 17.106 1.00 0.00 +ATOM 389 CA SER A 85 1.264 9.077 15.966 1.00 0.00 +ATOM 390 CA SER A 86 -1.140 8.821 13.379 1.00 0.00 +ATOM 391 CA ASP A 87 -2.939 9.008 15.828 1.00 0.00 +ATOM 392 CA ILE A 88 -4.179 12.019 17.409 1.00 0.00 +ATOM 393 CA THR A 89 -5.604 11.572 20.168 1.00 0.00 +ATOM 394 CA ALA A 90 -3.403 12.099 22.406 1.00 0.00 +ATOM 395 CA SER A 91 -2.701 15.008 21.510 1.00 0.00 +ATOM 396 CA VAL A 92 -5.495 16.211 21.888 1.00 0.00 +ATOM 397 CA ASN A 93 -6.052 15.518 24.908 1.00 0.00 +ATOM 398 CA CYS A 94 -3.559 17.000 25.910 1.00 0.00 +ATOM 399 CA ALA A 95 -4.255 19.812 24.686 1.00 0.00 +ATOM 400 CA LYS A 96 -6.784 20.236 26.367 1.00 0.00 +ATOM 401 CA LYS A 97 -5.235 20.566 29.058 1.00 0.00 +ATOM 402 CA ILE A 98 -3.395 22.896 28.310 1.00 0.00 +ATOM 403 CA VAL A 99 -5.623 25.068 27.332 1.00 0.00 +ATOM 404 CA SER A 100 -7.076 25.024 30.315 1.00 0.00 +ATOM 405 CA ASP A 101 -4.377 26.175 32.122 1.00 0.00 +ATOM 406 CA GLY A 102 -4.573 29.668 31.411 1.00 0.00 +ATOM 407 CA ASN A 103 -2.911 30.608 28.504 1.00 0.00 +ATOM 408 CA GLY A 104 -3.754 28.780 26.490 1.00 0.00 +ATOM 409 CA MET A 105 -2.262 29.047 23.290 1.00 0.00 +ATOM 410 CA ASN A 106 0.330 30.437 24.437 1.00 0.00 +ATOM 411 CA ALA A 107 1.799 27.756 24.924 1.00 0.00 +ATOM 412 CA TRP A 108 2.266 28.283 21.836 1.00 0.00 +ATOM 413 CA VAL A 109 4.676 29.905 20.293 1.00 0.00 +ATOM 414 CA ALA A 110 3.789 29.741 17.230 1.00 0.00 +ATOM 415 CA TRP A 111 1.005 30.817 17.760 1.00 0.00 +ATOM 416 CA ARG A 112 1.738 33.540 18.922 1.00 0.00 +ATOM 417 CA ASN A 113 3.756 34.374 16.423 1.00 0.00 +ATOM 418 CA ARG A 114 1.852 33.135 13.724 1.00 0.00 +ATOM 419 CA CYS A 115 -1.437 33.238 14.504 1.00 0.00 +ATOM 420 CA LYS A 116 -1.988 35.329 16.238 1.00 0.00 +ATOM 421 CA GLY A 117 -4.045 37.726 14.692 1.00 0.00 +ATOM 422 CA THR A 118 -4.893 36.143 12.264 1.00 0.00 +ATOM 423 CA ASP A 119 -6.359 34.587 9.404 1.00 0.00 +ATOM 424 CA VAL A 120 -7.168 31.420 10.401 1.00 0.00 +ATOM 425 CA GLN A 121 -9.427 30.636 8.355 1.00 0.00 +ATOM 426 CA ALA A 122 -7.518 29.912 5.982 1.00 0.00 +ATOM 427 CA TRP A 123 -6.857 26.906 7.032 1.00 0.00 +ATOM 428 CA ILE A 124 -9.996 25.855 6.127 1.00 0.00 +ATOM 429 CA ARG A 125 -10.025 26.520 3.346 1.00 0.00 +ATOM 430 CA GLY A 126 -11.809 24.221 1.156 1.00 0.00 +ATOM 431 CA CYS A 127 -13.006 22.378 3.220 1.00 0.00 +ATOM 432 CA ARG A 128 -14.539 19.397 4.032 1.00 0.00 +ATOM 433 CA LEU A 129 -17.104 19.979 6.793 1.00 0.00 +TER 434 LEU A 129 +CONECT 1 2 4 +CONECT 2 3 +CONECT 4 5 6 +CONECT 6 7 10 +CONECT 7 8 9 +CONECT 8 9 +CONECT 10 11 +CONECT 11 12 14 +CONECT 12 13 +CONECT 14 15 16 +CONECT 15 299 +CONECT 16 17 18 +CONECT 18 19 20 +CONECT 20 21 22 +CONECT 22 23 24 +CONECT 24 25 26 +CONECT 26 27 28 +CONECT 28 29 31 +CONECT 29 30 +CONECT 31 32 34 +CONECT 32 33 +CONECT 34 35 38 +CONECT 35 36 37 +CONECT 36 37 +CONECT 38 39 +CONECT 39 40 41 +CONECT 41 42 43 +CONECT 43 44 45 +CONECT 45 46 50 +CONECT 46 47 48 +CONECT 47 48 49 +CONECT 48 49 +CONECT 50 51 53 +CONECT 51 52 +CONECT 53 54 +CONECT 54 55 59 +CONECT 55 56 57 +CONECT 56 57 58 +CONECT 57 58 +CONECT 59 60 61 +CONECT 61 62 63 +CONECT 63 64 +CONECT 64 65 66 +CONECT 66 67 72 +CONECT 67 68 70 +CONECT 68 70 71 +CONECT 70 71 +CONECT 72 73 74 +CONECT 74 75 76 +CONECT 75 271 +CONECT 76 77 78 +CONECT 78 79 80 +CONECT 80 81 83 +CONECT 81 82 +CONECT 83 84 87 +CONECT 84 85 86 +CONECT 85 86 +CONECT 87 88 89 +CONECT 89 90 91 +CONECT 91 92 93 +CONECT 93 94 97 +CONECT 94 95 96 +CONECT 95 96 +CONECT 97 98 99 +CONECT 99 100 101 +CONECT 101 102 103 +CONECT 103 104 105 +CONECT 105 106 107 +CONECT 107 108 109 +CONECT 109 110 112 +CONECT 110 111 +CONECT 112 113 114 +CONECT 114 115 116 +CONECT 116 117 118 +CONECT 118 119 +CONECT 119 120 121 +CONECT 121 122 123 +CONECT 123 124 125 +CONECT 125 126 130 +CONECT 126 127 128 +CONECT 127 128 129 +CONECT 128 129 +CONECT 130 131 +CONECT 131 132 133 +CONECT 133 134 135 +CONECT 135 136 137 +CONECT 137 138 139 +CONECT 139 140 141 +CONECT 141 142 143 +CONECT 143 144 146 +CONECT 144 145 +CONECT 146 147 152 +CONECT 147 148 150 +CONECT 148 150 151 +CONECT 150 151 +CONECT 152 153 158 +CONECT 153 154 156 +CONECT 154 156 157 +CONECT 156 157 +CONECT 158 159 160 +CONECT 159 191 +CONECT 160 161 162 +CONECT 162 163 164 +CONECT 164 165 +CONECT 165 166 168 +CONECT 166 167 +CONECT 168 169 170 +CONECT 170 171 172 +CONECT 172 173 +CONECT 173 174 175 +CONECT 175 176 178 +CONECT 176 177 +CONECT 178 179 180 +CONECT 180 181 182 +CONECT 182 183 184 +CONECT 183 219 +CONECT 184 185 186 +CONECT 186 187 188 +CONECT 188 189 190 +CONECT 190 191 192 +CONECT 192 193 194 +CONECT 194 195 196 +CONECT 196 197 198 +CONECT 198 199 200 +CONECT 200 201 202 +CONECT 202 203 204 +CONECT 204 205 206 +CONECT 206 207 208 +CONECT 208 209 210 +CONECT 210 211 212 +CONECT 212 213 214 +CONECT 214 215 216 +CONECT 216 217 218 +CONECT 218 219 220 +CONECT 220 221 222 +CONECT 222 223 225 +CONECT 223 224 +CONECT 225 226 228 +CONECT 226 227 +CONECT 228 229 230 +CONECT 230 231 232 +CONECT 232 233 234 +CONECT 234 235 236 +CONECT 236 237 +CONECT 237 238 239 +CONECT 239 240 +CONECT 240 241 242 +CONECT 242 243 244 +CONECT 244 245 246 +CONECT 246 247 252 +CONECT 247 248 250 +CONECT 248 250 251 +CONECT 250 251 +CONECT 252 253 254 +CONECT 254 255 256 +CONECT 256 257 262 +CONECT 257 258 260 +CONECT 258 260 261 +CONECT 260 261 +CONECT 262 263 265 +CONECT 263 264 +CONECT 265 266 267 +CONECT 267 268 270 +CONECT 268 269 +CONECT 270 271 272 +CONECT 272 273 275 +CONECT 273 274 +CONECT 275 276 +CONECT 276 277 278 +CONECT 278 279 280 +CONECT 280 281 282 +CONECT 282 283 284 +CONECT 284 285 286 +CONECT 286 287 292 +CONECT 287 288 290 +CONECT 288 290 291 +CONECT 290 291 +CONECT 292 293 294 +CONECT 294 295 297 +CONECT 295 296 +CONECT 297 298 +CONECT 298 299 300 +CONECT 300 301 303 +CONECT 301 302 +CONECT 303 304 +END \ No newline at end of file diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/citation b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/citation new file mode 100644 index 000000000..283c541f2 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/citation @@ -0,0 +1,3 @@ +Souza, P C T; Alessandri, R; Barnoud, J; Thallmair, S; Faustino, I; Grünewald, F; Patmanidis, I; Abdizadeh, H; Bruininks, B M H; Wassenaar, T A; Kroon, P C; Melcr, J; Nieto, V; Corradi, V; Khan, H M; Domański, J; Javanainen, M; Martinez-Seara, H; Reuter, N; Best, R B; Vattulainen, I; Monticelli, L; Periole, X; Tieleman, D P; de Vries, A H; Marrink, S J; Nature Methods 2021; 10.1038/s41592-021-01098-3 +Souza, P C T; Araujo, L P B; Brasnett, C; Moreira, R A; Grunewald, F; Park, P; Wang, L; Razmazma, H; Borges-Araujo, A C; Cofas-Vargas, L F; Monticelli, L; Mera-Adasme, R; Melo, M N; Wu, S; Marrink, S J; Poma, A B; Thallmair, S; 2024; 10.1101/2024.04.15.589479 +McGibbon, R T; Beauchamp, K A; Harrigan, M P; Klein, C; Swails, J M; Hernández, C X; Schwantes, C R; Wang, L; Lane, T J; Pande, V S; Biophysical Journal 2015; 10.1016/j.bpj.2015.08.015 diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/command b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/command new file mode 100644 index 000000000..5e8046d54 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/command @@ -0,0 +1,9 @@ +martinize2 +-f ../aa.pdb +-ff martini3001 +-x cg.pdb +-o topol.top +-ignore HOH +-dssp +-go +-go-write-file martinize_contact_map.out diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/go_atomtypes.itp b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/go_atomtypes.itp new file mode 100644 index 000000000..3b028c477 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/go_atomtypes.itp @@ -0,0 +1,130 @@ +[ atomtypes ] +molecule_1 0.0 0 A 0.00000000 0.00000000 +molecule_2 0.0 0 A 0.00000000 0.00000000 +molecule_3 0.0 0 A 0.00000000 0.00000000 +molecule_4 0.0 0 A 0.00000000 0.00000000 +molecule_5 0.0 0 A 0.00000000 0.00000000 +molecule_6 0.0 0 A 0.00000000 0.00000000 +molecule_7 0.0 0 A 0.00000000 0.00000000 +molecule_8 0.0 0 A 0.00000000 0.00000000 +molecule_9 0.0 0 A 0.00000000 0.00000000 +molecule_10 0.0 0 A 0.00000000 0.00000000 +molecule_11 0.0 0 A 0.00000000 0.00000000 +molecule_12 0.0 0 A 0.00000000 0.00000000 +molecule_13 0.0 0 A 0.00000000 0.00000000 +molecule_14 0.0 0 A 0.00000000 0.00000000 +molecule_15 0.0 0 A 0.00000000 0.00000000 +molecule_16 0.0 0 A 0.00000000 0.00000000 +molecule_17 0.0 0 A 0.00000000 0.00000000 +molecule_18 0.0 0 A 0.00000000 0.00000000 +molecule_19 0.0 0 A 0.00000000 0.00000000 +molecule_20 0.0 0 A 0.00000000 0.00000000 +molecule_21 0.0 0 A 0.00000000 0.00000000 +molecule_22 0.0 0 A 0.00000000 0.00000000 +molecule_23 0.0 0 A 0.00000000 0.00000000 +molecule_24 0.0 0 A 0.00000000 0.00000000 +molecule_25 0.0 0 A 0.00000000 0.00000000 +molecule_26 0.0 0 A 0.00000000 0.00000000 +molecule_27 0.0 0 A 0.00000000 0.00000000 +molecule_28 0.0 0 A 0.00000000 0.00000000 +molecule_29 0.0 0 A 0.00000000 0.00000000 +molecule_30 0.0 0 A 0.00000000 0.00000000 +molecule_31 0.0 0 A 0.00000000 0.00000000 +molecule_32 0.0 0 A 0.00000000 0.00000000 +molecule_33 0.0 0 A 0.00000000 0.00000000 +molecule_34 0.0 0 A 0.00000000 0.00000000 +molecule_35 0.0 0 A 0.00000000 0.00000000 +molecule_36 0.0 0 A 0.00000000 0.00000000 +molecule_37 0.0 0 A 0.00000000 0.00000000 +molecule_38 0.0 0 A 0.00000000 0.00000000 +molecule_39 0.0 0 A 0.00000000 0.00000000 +molecule_40 0.0 0 A 0.00000000 0.00000000 +molecule_41 0.0 0 A 0.00000000 0.00000000 +molecule_42 0.0 0 A 0.00000000 0.00000000 +molecule_43 0.0 0 A 0.00000000 0.00000000 +molecule_44 0.0 0 A 0.00000000 0.00000000 +molecule_45 0.0 0 A 0.00000000 0.00000000 +molecule_46 0.0 0 A 0.00000000 0.00000000 +molecule_47 0.0 0 A 0.00000000 0.00000000 +molecule_48 0.0 0 A 0.00000000 0.00000000 +molecule_49 0.0 0 A 0.00000000 0.00000000 +molecule_50 0.0 0 A 0.00000000 0.00000000 +molecule_51 0.0 0 A 0.00000000 0.00000000 +molecule_52 0.0 0 A 0.00000000 0.00000000 +molecule_53 0.0 0 A 0.00000000 0.00000000 +molecule_54 0.0 0 A 0.00000000 0.00000000 +molecule_55 0.0 0 A 0.00000000 0.00000000 +molecule_56 0.0 0 A 0.00000000 0.00000000 +molecule_57 0.0 0 A 0.00000000 0.00000000 +molecule_58 0.0 0 A 0.00000000 0.00000000 +molecule_59 0.0 0 A 0.00000000 0.00000000 +molecule_60 0.0 0 A 0.00000000 0.00000000 +molecule_61 0.0 0 A 0.00000000 0.00000000 +molecule_62 0.0 0 A 0.00000000 0.00000000 +molecule_63 0.0 0 A 0.00000000 0.00000000 +molecule_64 0.0 0 A 0.00000000 0.00000000 +molecule_65 0.0 0 A 0.00000000 0.00000000 +molecule_66 0.0 0 A 0.00000000 0.00000000 +molecule_67 0.0 0 A 0.00000000 0.00000000 +molecule_68 0.0 0 A 0.00000000 0.00000000 +molecule_69 0.0 0 A 0.00000000 0.00000000 +molecule_70 0.0 0 A 0.00000000 0.00000000 +molecule_71 0.0 0 A 0.00000000 0.00000000 +molecule_72 0.0 0 A 0.00000000 0.00000000 +molecule_73 0.0 0 A 0.00000000 0.00000000 +molecule_74 0.0 0 A 0.00000000 0.00000000 +molecule_75 0.0 0 A 0.00000000 0.00000000 +molecule_76 0.0 0 A 0.00000000 0.00000000 +molecule_77 0.0 0 A 0.00000000 0.00000000 +molecule_78 0.0 0 A 0.00000000 0.00000000 +molecule_79 0.0 0 A 0.00000000 0.00000000 +molecule_80 0.0 0 A 0.00000000 0.00000000 +molecule_81 0.0 0 A 0.00000000 0.00000000 +molecule_82 0.0 0 A 0.00000000 0.00000000 +molecule_83 0.0 0 A 0.00000000 0.00000000 +molecule_84 0.0 0 A 0.00000000 0.00000000 +molecule_85 0.0 0 A 0.00000000 0.00000000 +molecule_86 0.0 0 A 0.00000000 0.00000000 +molecule_87 0.0 0 A 0.00000000 0.00000000 +molecule_88 0.0 0 A 0.00000000 0.00000000 +molecule_89 0.0 0 A 0.00000000 0.00000000 +molecule_90 0.0 0 A 0.00000000 0.00000000 +molecule_91 0.0 0 A 0.00000000 0.00000000 +molecule_92 0.0 0 A 0.00000000 0.00000000 +molecule_93 0.0 0 A 0.00000000 0.00000000 +molecule_94 0.0 0 A 0.00000000 0.00000000 +molecule_95 0.0 0 A 0.00000000 0.00000000 +molecule_96 0.0 0 A 0.00000000 0.00000000 +molecule_97 0.0 0 A 0.00000000 0.00000000 +molecule_98 0.0 0 A 0.00000000 0.00000000 +molecule_99 0.0 0 A 0.00000000 0.00000000 +molecule_100 0.0 0 A 0.00000000 0.00000000 +molecule_101 0.0 0 A 0.00000000 0.00000000 +molecule_102 0.0 0 A 0.00000000 0.00000000 +molecule_103 0.0 0 A 0.00000000 0.00000000 +molecule_104 0.0 0 A 0.00000000 0.00000000 +molecule_105 0.0 0 A 0.00000000 0.00000000 +molecule_106 0.0 0 A 0.00000000 0.00000000 +molecule_107 0.0 0 A 0.00000000 0.00000000 +molecule_108 0.0 0 A 0.00000000 0.00000000 +molecule_109 0.0 0 A 0.00000000 0.00000000 +molecule_110 0.0 0 A 0.00000000 0.00000000 +molecule_111 0.0 0 A 0.00000000 0.00000000 +molecule_112 0.0 0 A 0.00000000 0.00000000 +molecule_113 0.0 0 A 0.00000000 0.00000000 +molecule_114 0.0 0 A 0.00000000 0.00000000 +molecule_115 0.0 0 A 0.00000000 0.00000000 +molecule_116 0.0 0 A 0.00000000 0.00000000 +molecule_117 0.0 0 A 0.00000000 0.00000000 +molecule_118 0.0 0 A 0.00000000 0.00000000 +molecule_119 0.0 0 A 0.00000000 0.00000000 +molecule_120 0.0 0 A 0.00000000 0.00000000 +molecule_121 0.0 0 A 0.00000000 0.00000000 +molecule_122 0.0 0 A 0.00000000 0.00000000 +molecule_123 0.0 0 A 0.00000000 0.00000000 +molecule_124 0.0 0 A 0.00000000 0.00000000 +molecule_125 0.0 0 A 0.00000000 0.00000000 +molecule_126 0.0 0 A 0.00000000 0.00000000 +molecule_127 0.0 0 A 0.00000000 0.00000000 +molecule_128 0.0 0 A 0.00000000 0.00000000 +molecule_129 0.0 0 A 0.00000000 0.00000000 diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/go_nbparams.itp b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/go_nbparams.itp new file mode 100644 index 000000000..67437d171 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/go_nbparams.itp @@ -0,0 +1,248 @@ +[ nonbond_params ] +molecule_7 molecule_3 1 0.61856233 9.41400000 ;go bond 0.6943127420198613 +molecule_8 molecule_3 1 0.64124177 9.41400000 ;go bond 0.7197695451276599 +molecule_8 molecule_4 1 0.50903643 9.41400000 ;go bond 0.5713740769670111 +molecule_9 molecule_5 1 0.55472986 9.41400000 ;go bond 0.6226632146695402 +molecule_10 molecule_6 1 0.54368812 9.41400000 ;go bond 0.6102692815201157 +molecule_11 molecule_7 1 0.55342129 9.41400000 ;go bond 0.6211943930892219 +molecule_12 molecule_8 1 0.53361672 9.41400000 ;go bond 0.5989645139498613 +molecule_13 molecule_9 1 0.53327864 9.41400000 ;go bond 0.5985850372139336 +molecule_14 molecule_10 1 0.53671899 9.41400000 ;go bond 0.6024467010331567 +molecule_15 molecule_11 1 0.53037897 9.41400000 ;go bond 0.595330266318212 +molecule_16 molecule_12 1 0.50737179 9.41400000 ;go bond 0.5695055830955082 +molecule_17 molecule_12 1 0.48713361 9.41400000 ;go bond 0.5467889885980936 +molecule_18 molecule_13 1 0.53766042 9.41400000 ;go bond 0.6035034151508717 +molecule_20 molecule_16 1 0.61569519 9.41400000 ;go bond 0.69109448834759 +molecule_23 molecule_19 1 0.33345408 9.41400000 ;go bond 0.37428954456239344 +molecule_24 molecule_18 1 0.51159570 9.41400000 ;go bond 0.5742467616612773 +molecule_24 molecule_19 1 0.47724942 9.41400000 ;go bond 0.5356943617696797 +molecule_25 molecule_9 1 0.64504569 9.41400000 ;go bond 0.7240393024330681 +molecule_25 molecule_12 1 0.70562045 9.41400000 ;go bond 0.7920321742591826 +molecule_25 molecule_13 1 0.74064090 9.41400000 ;go bond 0.8313413048383407 +molecule_25 molecule_18 1 0.53932816 9.41400000 ;go bond 0.6053753887831144 +molecule_27 molecule_22 1 0.88032159 9.41400000 ;go bond 0.9881275776497356 +molecule_27 molecule_23 1 0.61550377 9.41400000 ;go bond 0.6908796205335538 +molecule_28 molecule_12 1 0.76259122 9.41400000 ;go bond 0.8559796975673322 +molecule_28 molecule_17 1 0.72301913 9.41400000 ;go bond 0.8115615324462473 +molecule_28 molecule_23 1 0.73074896 9.41400000 ;go bond 0.820237971332657 +molecule_28 molecule_24 1 0.60820755 9.41400000 ;go bond 0.6826898970154524 +molecule_29 molecule_5 1 0.67893755 9.41400000 ;go bond 0.7620816384409441 +molecule_29 molecule_9 1 0.68543008 9.41400000 ;go bond 0.7693692478654459 +molecule_29 molecule_12 1 0.84972238 9.41400000 ;go bond 0.9537811278820616 +molecule_29 molecule_25 1 0.56612103 9.41400000 ;go bond 0.6354493737814462 +molecule_30 molecule_26 1 0.53052057 9.41400000 ;go bond 0.5954892061460799 +molecule_31 molecule_27 1 0.53475952 9.41400000 ;go bond 0.6002472707440369 +molecule_32 molecule_8 1 0.86357891 9.41400000 ;go bond 0.9693345501899973 +molecule_32 molecule_28 1 0.55212353 9.41400000 ;go bond 0.6197377072510204 +molecule_33 molecule_29 1 0.54779556 9.41400000 ;go bond 0.6148797210161288 +molecule_34 molecule_30 1 0.55336548 9.41400000 ;go bond 0.6211317466812124 +molecule_35 molecule_31 1 0.52569919 9.41400000 ;go bond 0.590077387289496 +molecule_36 molecule_32 1 0.47223535 9.41400000 ;go bond 0.5300662608889427 +molecule_37 molecule_32 1 0.50881207 9.41400000 ;go bond 0.5711222438387489 +molecule_37 molecule_33 1 0.38969170 9.41400000 ;go bond 0.4374141472808427 +molecule_38 molecule_1 1 0.57448609 9.41400000 ;go bond 0.6448388341942877 +molecule_38 molecule_2 1 0.48657983 9.41400000 ;go bond 0.546167392701615 +molecule_38 molecule_3 1 0.41787399 9.41400000 ;go bond 0.4690476911327112 +molecule_38 molecule_5 1 0.74691290 9.41400000 ;go bond 0.8383813795148045 +molecule_38 molecule_8 1 0.79461448 9.41400000 ;go bond 0.8919245972085443 +molecule_38 molecule_29 1 0.80094100 9.41400000 ;go bond 0.8990258716681456 +molecule_38 molecule_32 1 0.53035146 9.41400000 ;go bond 0.595299389939677 +molecule_38 molecule_33 1 0.53919231 9.41400000 ;go bond 0.6052229058691948 +molecule_39 molecule_1 1 0.46661085 9.41400000 ;go bond 0.5237529677441939 +molecule_39 molecule_2 1 0.53945286 9.41400000 ;go bond 0.6055153634186972 +molecule_40 molecule_1 1 0.44540084 9.41400000 ;go bond 0.4999455361832126 +molecule_40 molecule_3 1 0.79571603 9.41400000 ;go bond 0.893161039670135 +molecule_41 molecule_1 1 0.60586911 9.41400000 ;go bond 0.6800650807838239 +molecule_42 molecule_36 1 0.56978667 9.41400000 ;go bond 0.6395639081914954 +molecule_44 molecule_35 1 0.86874460 9.41400000 ;go bond 0.9751328464876157 +molecule_49 molecule_45 1 0.60399410 9.41400000 ;go bond 0.6779604545260989 +molecule_50 molecule_45 1 0.49525002 9.41400000 ;go bond 0.5558993511673289 +molecule_50 molecule_46 1 0.36572449 9.41400000 ;go bond 0.41051185789603073 +molecule_51 molecule_43 1 0.68530935 9.41400000 ;go bond 0.7692337357434095 +molecule_51 molecule_44 1 0.46223041 9.41400000 ;go bond 0.5188360959211756 +molecule_51 molecule_45 1 0.51412646 9.41400000 ;go bond 0.5770874427896645 +molecule_51 molecule_46 1 0.56601354 9.41400000 ;go bond 0.6353287162096511 +molecule_52 molecule_43 1 0.45347572 9.41400000 ;go bond 0.5090092826613196 +molecule_52 molecule_44 1 0.34512972 9.41400000 ;go bond 0.3873950169040449 +molecule_52 molecule_46 1 0.73874223 9.41400000 ;go bond 0.8292101153618309 +molecule_53 molecule_42 1 0.47723542 9.41400000 ;go bond 0.5356786434419246 +molecule_53 molecule_43 1 0.55815954 9.41400000 ;go bond 0.6265129049059701 +molecule_54 molecule_36 1 0.57709969 9.41400000 ;go bond 0.6477724993432106 +molecule_54 molecule_40 1 0.41626389 9.41400000 ;go bond 0.46724041889962603 +molecule_54 molecule_42 1 0.36281320 9.41400000 ;go bond 0.40724404485680404 +molecule_55 molecule_3 1 0.88888031 9.41400000 ;go bond 0.9977344141571017 +molecule_55 molecule_8 1 0.96327627 9.41400000 ;go bond 1.0812410554289593 +molecule_55 molecule_32 1 0.48229461 9.41400000 ;go bond 0.5413573920108359 +molecule_55 molecule_35 1 0.53603357 9.41400000 ;go bond 0.6016773437033557 +molecule_55 molecule_36 1 0.47250951 9.41400000 ;go bond 0.5303739892670865 +molecule_55 molecule_38 1 0.53863592 9.41400000 ;go bond 0.6045983765957093 +molecule_55 molecule_39 1 0.46884965 9.41400000 ;go bond 0.5262659343028784 +molecule_55 molecule_40 1 0.49397051 9.41400000 ;go bond 0.5544631488965023 +molecule_56 molecule_31 1 0.63305577 9.41400000 ;go bond 0.7105810801311345 +molecule_56 molecule_32 1 0.57070473 9.41400000 ;go bond 0.640594396443224 +molecule_56 molecule_35 1 0.54499611 9.41400000 ;go bond 0.6117374504966917 +molecule_57 molecule_35 1 0.59142457 9.41400000 ;go bond 0.6638516326030536 +molecule_57 molecule_36 1 0.73443635 9.41400000 ;go bond 0.8243769340599911 +molecule_57 molecule_42 1 0.68123116 9.41400000 ;go bond 0.7646561231921536 +molecule_57 molecule_43 1 0.72932038 9.41400000 ;go bond 0.8186344517277264 +molecule_57 molecule_44 1 0.71017360 9.41400000 ;go bond 0.7971429108051539 +molecule_57 molecule_52 1 0.45255106 9.41400000 ;go bond 0.5079713907835711 +molecule_57 molecule_53 1 0.35572883 9.41400000 ;go bond 0.3992921109620664 +molecule_58 molecule_52 1 0.41486867 9.41400000 ;go bond 0.4656743363160884 +molecule_58 molecule_53 1 0.33528745 9.41400000 ;go bond 0.37634743770658646 +molecule_59 molecule_46 1 0.92985190 9.41400000 ;go bond 1.0437234628284975 +molecule_59 molecule_50 1 0.67865311 9.41400000 ;go bond 0.7617623567683692 +molecule_59 molecule_51 1 0.46599015 9.41400000 ;go bond 0.5230562584392384 +molecule_59 molecule_52 1 0.52411606 9.41400000 ;go bond 0.5883003833904864 +molecule_60 molecule_50 1 0.55757626 9.41400000 ;go bond 0.6258581889054639 +molecule_60 molecule_51 1 0.45353930 9.41400000 ;go bond 0.5090806492037284 +molecule_60 molecule_53 1 0.78554721 9.41400000 ;go bond 0.8817469319963909 +molecule_61 molecule_48 1 0.83253174 9.41400000 ;go bond 0.9344852838875899 +molecule_61 molecule_50 1 0.65515556 9.41400000 ;go bond 0.7353872567523113 +molecule_63 molecule_58 1 0.62967119 9.41400000 ;go bond 0.7067820082223201 +molecule_63 molecule_59 1 0.46427561 9.41400000 ;go bond 0.521131754230626 +molecule_64 molecule_53 1 0.82959737 9.41400000 ;go bond 0.9311915604701376 +molecule_64 molecule_60 1 0.38156281 9.41400000 ;go bond 0.4282897748904594 +molecule_66 molecule_51 1 0.75019821 9.41400000 ;go bond 0.8420690218004665 +molecule_66 molecule_60 1 0.63773507 9.41400000 ;go bond 0.7158334088350374 +molecule_68 molecule_51 1 0.77962271 9.41400000 ;go bond 0.8750968992083761 +molecule_69 molecule_49 1 0.61957584 9.41400000 ;go bond 0.6954503691813763 +molecule_69 molecule_50 1 0.65269177 9.41400000 ;go bond 0.732621739205985 +molecule_69 molecule_60 1 0.57472088 9.41400000 ;go bond 0.6451023780044498 +molecule_69 molecule_61 1 0.58802307 9.41400000 ;go bond 0.6600335825309095 +molecule_70 molecule_61 1 0.65533893 9.41400000 ;go bond 0.7355930799704493 +molecule_72 molecule_60 1 0.58726083 9.41400000 ;go bond 0.6591779944295714 +molecule_72 molecule_61 1 0.44682674 9.41400000 ;go bond 0.5015460538054222 +molecule_72 molecule_64 1 0.62949829 9.41400000 ;go bond 0.7065879353028186 +molecule_73 molecule_61 1 0.53130673 9.41400000 ;go bond 0.5963716385459682 +molecule_73 molecule_62 1 0.40729971 9.41400000 ;go bond 0.4571784705977002 +molecule_74 molecule_62 1 0.44897571 9.41400000 ;go bond 0.5039581950921611 +molecule_74 molecule_63 1 0.38506256 9.41400000 ;go bond 0.4322181095046963 +molecule_74 molecule_64 1 0.43052761 9.41400000 ;go bond 0.4832509069633833 +molecule_74 molecule_65 1 0.61184241 9.41400000 ;go bond 0.6867698876930867 +molecule_75 molecule_62 1 0.52199782 9.41400000 ;go bond 0.5859227452973559 +molecule_75 molecule_63 1 0.40610455 9.41400000 ;go bond 0.45583694740556885 +molecule_76 molecule_63 1 0.46409225 9.41400000 ;go bond 0.5209259369461889 +molecule_78 molecule_63 1 0.57576077 9.41400000 ;go bond 0.6462696105707937 +molecule_78 molecule_65 1 0.43974215 9.41400000 ;go bond 0.4935938729629976 +molecule_78 molecule_74 1 0.56052614 9.41400000 ;go bond 0.6291693208239874 +molecule_80 molecule_53 1 0.60673469 9.41400000 ;go bond 0.6810366626079589 +molecule_80 molecule_60 1 0.73868742 9.41400000 ;go bond 0.8291485950674535 +molecule_82 molecule_78 1 0.66632073 9.41400000 ;go bond 0.7479197331826131 +molecule_83 molecule_53 1 0.51788905 9.41400000 ;go bond 0.581310806103053 +molecule_83 molecule_54 1 0.51088855 9.41400000 ;go bond 0.5734530137551908 +molecule_83 molecule_58 1 0.70980394 9.41400000 ;go bond 0.7967279839859979 +molecule_83 molecule_64 1 0.89499397 9.41400000 ;go bond 1.0045967605887745 +molecule_83 molecule_78 1 0.81556181 9.41400000 ;go bond 0.9154371804917103 +molecule_84 molecule_40 1 0.40226578 9.41400000 ;go bond 0.45152806893595954 +molecule_84 molecule_41 1 0.48796771 9.41400000 ;go bond 0.5477252325235119 +molecule_84 molecule_42 1 0.63252675 9.41400000 ;go bond 0.7099872721863868 +molecule_84 molecule_43 1 0.89270990 9.41400000 ;go bond 1.0020329775751635 +molecule_84 molecule_53 1 0.66502200 9.41400000 ;go bond 0.7464619538686407 +molecule_84 molecule_54 1 0.56665258 9.41400000 ;go bond 0.6360460147186728 +molecule_85 molecule_40 1 0.48170210 9.41400000 ;go bond 0.5406923273735796 +molecule_85 molecule_81 1 0.64785523 9.41400000 ;go bond 0.7271929039256984 +molecule_86 molecule_1 1 0.53262408 9.41400000 ;go bond 0.5978503129841565 +molecule_86 molecule_3 1 0.87090844 9.41400000 ;go bond 0.9775616735724965 +molecule_86 molecule_40 1 0.60999120 9.41400000 ;go bond 0.6846919673680466 +molecule_88 molecule_8 1 0.85969619 9.41400000 ;go bond 0.9649763505137078 +molecule_88 molecule_11 1 0.71056849 9.41400000 ;go bond 0.7975861593614437 +molecule_88 molecule_12 1 0.75368061 9.41400000 ;go bond 0.8459778840905772 +molecule_88 molecule_15 1 0.77050258 9.41400000 ;go bond 0.864859899514801 +molecule_88 molecule_40 1 0.79388724 9.41400000 ;go bond 0.8911082942214028 +molecule_88 molecule_55 1 0.79641633 9.41400000 ;go bond 0.8939471074581451 +molecule_89 molecule_14 1 0.88919389 9.41400000 ;go bond 0.998086397883772 +molecule_89 molecule_15 1 0.69215886 9.41400000 ;go bond 0.7769220558398894 +molecule_90 molecule_78 1 0.80563795 9.41400000 ;go bond 0.9042980239792854 +molecule_90 molecule_82 1 0.59740893 9.41400000 ;go bond 0.6705688513824994 +molecule_90 molecule_83 1 0.57714934 9.41400000 ;go bond 0.6478282257424317 +molecule_91 molecule_55 1 0.70847337 9.41400000 ;go bond 0.7952344695348353 +molecule_91 molecule_58 1 0.76773720 9.41400000 ;go bond 0.8617558647944001 +molecule_91 molecule_83 1 0.57795007 9.41400000 ;go bond 0.6487270215620753 +molecule_92 molecule_15 1 0.66057405 9.41400000 ;go bond 0.741469302181026 +molecule_92 molecule_17 1 0.76276340 9.41400000 ;go bond 0.8561729710147923 +molecule_92 molecule_88 1 0.55891711 9.41400000 ;go bond 0.6273632448163519 +molecule_93 molecule_89 1 0.55091233 9.41400000 ;go bond 0.6183781864423776 +molecule_94 molecule_58 1 0.80192436 9.41400000 ;go bond 0.9001296640477776 +molecule_94 molecule_63 1 0.69400655 9.41400000 ;go bond 0.7789960144450432 +molecule_94 molecule_83 1 0.89829847 9.41400000 ;go bond 1.0083059444227724 +molecule_94 molecule_90 1 0.53696870 9.41400000 ;go bond 0.6027269866522963 +molecule_95 molecule_28 1 0.94028879 9.41400000 ;go bond 1.0554384813372668 +molecule_95 molecule_56 1 0.76727508 9.41400000 ;go bond 0.8612371596953154 +molecule_95 molecule_58 1 0.83998475 9.41400000 ;go bond 0.9428510053550558 +molecule_95 molecule_91 1 0.53148309 9.41400000 ;go bond 0.5965695928114466 +molecule_96 molecule_15 1 0.94537258 9.41400000 ;go bond 1.0611448446580265 +molecule_96 molecule_16 1 0.84805127 9.41400000 ;go bond 0.9519053644995195 +molecule_96 molecule_17 1 0.81454872 9.41400000 ;go bond 0.9143000281459933 +molecule_96 molecule_20 1 0.73587759 9.41400000 ;go bond 0.8259946673768416 +molecule_96 molecule_92 1 0.54860993 9.41400000 ;go bond 0.6157938252917854 +molecule_97 molecule_63 1 0.84557275 9.41400000 ;go bond 0.9491233248865086 +molecule_97 molecule_76 1 0.76910096 9.41400000 ;go bond 0.8632866370341634 +molecule_97 molecule_93 1 0.58672221 9.41400000 ;go bond 0.6585734126705566 +molecule_98 molecule_58 1 0.95186722 9.41400000 ;go bond 1.0684348259540144 +molecule_98 molecule_63 1 0.84907243 9.41400000 ;go bond 0.9530515735530009 +molecule_98 molecule_94 1 0.56734136 9.41400000 ;go bond 0.6368191395430418 +molecule_99 molecule_20 1 0.74154421 9.41400000 ;go bond 0.8323552284309241 +molecule_99 molecule_21 1 0.67304644 9.41400000 ;go bond 0.7554690813350494 +molecule_99 molecule_23 1 0.88512807 9.41400000 ;go bond 0.9935226692398884 +molecule_99 molecule_95 1 0.53820962 9.41400000 ;go bond 0.604119869395205 +molecule_100 molecule_20 1 0.85755666 9.41400000 ;go bond 0.9625748060503135 +molecule_100 molecule_21 1 0.73290562 9.41400000 ;go bond 0.8226587489947875 +molecule_100 molecule_96 1 0.55353826 9.41400000 ;go bond 0.6213256912734973 +molecule_101 molecule_97 1 0.57454537 9.41400000 ;go bond 0.6449053740097164 +molecule_104 molecule_23 1 0.90496194 9.41400000 ;go bond 1.015785427971386 +molecule_104 molecule_99 1 0.37779975 9.41400000 ;go bond 0.42406587714866395 +molecule_105 molecule_23 1 0.85792539 9.41400000 ;go bond 0.9629886926477136 +molecule_105 molecule_27 1 0.80028132 9.41400000 ;go bond 0.8982854095190085 +molecule_105 molecule_28 1 0.85914649 9.41400000 ;go bond 0.9643593287596212 +molecule_105 molecule_31 1 0.84674626 9.41400000 ;go bond 0.950440544780807 +molecule_105 molecule_99 1 0.58741430 9.41400000 ;go bond 0.6593502594081683 +molecule_107 molecule_98 1 0.70183885 9.41400000 ;go bond 0.7877874714268905 +molecule_108 molecule_28 1 0.92956079 9.41400000 ;go bond 1.0433967044744268 +molecule_108 molecule_35 1 0.82960839 9.41400000 ;go bond 0.9312039368635526 +molecule_108 molecule_56 1 0.78133210 9.41400000 ;go bond 0.8770156294387439 +molecule_108 molecule_57 1 0.77168204 9.41400000 ;go bond 0.8661838041857776 +molecule_108 molecule_98 1 0.90403083 9.41400000 ;go bond 1.014740292066367 +molecule_108 molecule_99 1 0.90315750 9.41400000 ;go bond 1.0137600206889819 +molecule_110 molecule_34 1 0.54869664 9.41400000 ;go bond 0.6158911542488904 +molecule_110 molecule_35 1 0.64980269 9.41400000 ;go bond 0.7293788607697123 +molecule_111 molecule_27 1 0.70311941 9.41400000 ;go bond 0.7892248529963473 +molecule_111 molecule_31 1 0.56259884 9.41400000 ;go bond 0.6314958500157425 +molecule_111 molecule_105 1 0.59346888 9.41400000 ;go bond 0.6661462995266982 +molecule_111 molecule_106 1 0.59882239 9.41400000 ;go bond 0.6721554100763635 +molecule_112 molecule_106 1 0.57753815 9.41400000 ;go bond 0.6482646568405853 +molecule_112 molecule_107 1 0.74260248 9.41400000 ;go bond 0.833543103918769 +molecule_112 molecule_108 1 0.53753958 9.41400000 ;go bond 0.603367775987529 +molecule_113 molecule_109 1 0.53306219 9.41400000 ;go bond 0.5983420831461288 +molecule_114 molecule_34 1 0.72771145 9.41400000 ;go bond 0.8168284821715603 +molecule_114 molecule_110 1 0.46768238 9.41400000 ;go bond 0.5249557267503717 +molecule_115 molecule_34 1 0.88387345 9.41400000 ;go bond 0.992114405441341 +molecule_115 molecule_110 1 0.61061778 9.41400000 ;go bond 0.6853952887981661 +molecule_115 molecule_111 1 0.42196703 9.41400000 ;go bond 0.47364198031256005 +molecule_116 molecule_106 1 0.87532705 9.41400000 ;go bond 0.9825213984552683 +molecule_116 molecule_111 1 0.50113645 9.41400000 ;go bond 0.5625066449356023 +molecule_116 molecule_112 1 0.43911399 9.41400000 ;go bond 0.49288878427344174 +molecule_118 molecule_114 1 0.67078608 9.41400000 ;go bond 0.7529319131070445 +molecule_120 molecule_24 1 0.69733857 9.41400000 ;go bond 0.7827360846084381 +molecule_120 molecule_26 1 0.41196240 9.41400000 ;go bond 0.46241216001948066 +molecule_120 molecule_27 1 0.56639954 9.41400000 ;go bond 0.635761991521061 +molecule_120 molecule_30 1 0.68659111 9.41400000 ;go bond 0.7706724627863119 +molecule_120 molecule_115 1 0.64848013 9.41400000 ;go bond 0.7278943320955625 +molecule_122 molecule_5 1 0.90496806 9.41400000 ;go bond 1.0157923048257507 +molecule_123 molecule_5 1 0.63785927 9.41400000 ;go bond 0.7159728234146279 +molecule_123 molecule_26 1 0.50129185 9.41400000 ;go bond 0.5626810823295224 +molecule_123 molecule_29 1 0.59480241 9.41400000 ;go bond 0.6676431279994454 +molecule_123 molecule_30 1 0.67921805 9.41400000 ;go bond 0.7623964880604177 +molecule_123 molecule_33 1 0.93299536 9.41400000 ;go bond 1.0472518822731016 +molecule_123 molecule_118 1 0.96185327 9.41400000 ;go bond 1.0796437933509648 +molecule_124 molecule_5 1 0.68943443 9.41400000 ;go bond 0.7738639843643694 +molecule_124 molecule_9 1 0.70339384 9.41400000 ;go bond 0.7895328862371291 +molecule_124 molecule_25 1 0.70011179 9.41400000 ;go bond 0.7858489085818862 +molecule_124 molecule_26 1 0.63220546 9.41400000 ;go bond 0.7096266311407307 +molecule_124 molecule_29 1 0.79807070 9.41400000 ;go bond 0.8958040736345152 +molecule_125 molecule_5 1 0.77312403 9.41400000 ;go bond 0.867802386232067 +molecule_125 molecule_121 1 0.58002816 9.41400000 ;go bond 0.6510595975914277 +molecule_129 molecule_9 1 0.77796857 9.41400000 ;go bond 0.8732401925194813 +molecule_129 molecule_10 1 0.68369587 9.41400000 ;go bond 0.7674226629042717 +molecule_129 molecule_13 1 0.81265668 9.41400000 ;go bond 0.912176279663995 +molecule_129 molecule_124 1 0.82375149 9.41400000 ;go bond 0.9246297801730708 diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/martinize_contact_map.out b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/martinize_contact_map.out new file mode 100644 index 000000000..a87ef4fc3 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/martinize_contact_map.out @@ -0,0 +1,1257 @@ +Go contact map calculated with vermouth 0.12.1.dev36 + +Residue-Residue Contacts + +ID - atom identification +I1,I2 - serial residue id +AA - 3-letter code of aminoacid +C - chain +I(PDB) - residue number in PDB file +DCA - distance between CA +CMs - OV , CSU , oCSU , rCSU + (CSU does not take into account chemical properties of atoms) +rCSU - net contact from rCSU +Count - number of contacts between residues + + ID I1 AA C I(PDB) I2 AA C I(PDB) DCA CMs rCSU Count +======================================================================================= +R 1 1 LYS A 1 2 VAL A 2 3.8094 1 1 1 1 1 369 +R 2 1 LYS A 1 3 PHE A 3 6.0948 1 1 1 0 0 106 +R 3 1 LYS A 1 7 GLU A 7 11.4807 1 1 1 1 1 225 +R 4 1 LYS A 1 38 PHE A 38 8.1596 1 1 0 0 0 12 +R 5 1 LYS A 1 39 ASN A 39 5.7421 1 0 0 0 0 0 +R 6 1 LYS A 1 40 THR A 40 5.4657 1 1 1 1 1 238 +R 7 1 LYS A 1 41 GLN A 41 6.8324 1 1 0 0 0 118 +R 8 1 LYS A 1 86 SER A 86 5.1894 1 1 1 0 0 161 +R 9 2 VAL A 2 1 LYS A 1 3.8094 1 1 0 0 0 386 +R 10 2 VAL A 2 3 PHE A 3 3.7890 1 1 1 0 0 413 +R 11 2 VAL A 2 4 GLY A 4 6.7958 0 1 1 1 1 14 +R 12 2 VAL A 2 7 GLU A 7 10.1090 0 1 0 0 0 12 +R 13 2 VAL A 2 37 ASN A 37 7.9443 0 1 0 0 0 75 +R 14 2 VAL A 2 38 PHE A 38 5.5799 1 1 1 0 0 27 +R 15 2 VAL A 2 39 ASN A 39 4.2809 1 1 1 0 0 121 +R 16 3 PHE A 3 1 LYS A 1 6.0948 1 1 1 0 0 77 +R 17 3 PHE A 3 2 VAL A 2 3.7890 1 1 0 0 0 380 +R 18 3 PHE A 3 4 GLY A 4 3.7566 1 1 1 0 0 362 +R 19 3 PHE A 3 7 GLU A 7 6.3959 1 1 1 1 1 66 +R 20 3 PHE A 3 8 LEU A 8 5.8772 1 1 1 1 1 144 +R 21 3 PHE A 3 11 ALA A 11 9.8683 1 1 1 1 1 35 +R 22 3 PHE A 3 38 PHE A 38 5.3547 1 1 1 0 0 144 +R 23 3 PHE A 3 40 THR A 40 7.9444 1 1 1 1 1 133 +R 24 3 PHE A 3 55 ILE A 55 9.3473 1 1 1 1 1 35 +R 25 3 PHE A 3 86 SER A 86 8.8941 1 1 0 0 0 65 +R 26 3 PHE A 3 88 ILE A 88 10.4372 1 1 1 1 1 102 +R 27 4 GLY A 4 2 VAL A 2 6.7958 0 1 1 1 1 11 +R 28 4 GLY A 4 3 PHE A 3 3.7566 1 1 0 0 0 353 +R 29 4 GLY A 4 5 ARG A 5 3.7804 1 1 1 1 1 382 +R 30 4 GLY A 4 6 CYS A 6 5.6551 1 1 0 0 0 9 +R 31 4 GLY A 4 7 GLU A 7 5.1677 1 1 1 1 1 78 +R 32 4 GLY A 4 8 LEU A 8 6.0824 1 1 1 1 1 105 +R 33 4 GLY A 4 38 PHE A 38 7.2869 0 1 0 0 0 2 +R 34 5 ARG A 5 3 PHE A 3 6.3853 0 1 1 1 1 10 +R 35 5 ARG A 5 4 GLY A 4 3.7804 1 1 0 0 0 324 +R 36 5 ARG A 5 6 CYS A 6 3.8229 1 1 1 1 1 405 +R 37 5 ARG A 5 7 GLU A 7 5.6256 1 0 0 0 0 0 +R 38 5 ARG A 5 8 LEU A 8 5.4514 1 1 0 0 0 5 +R 39 5 ARG A 5 9 ALA A 9 6.3068 1 1 1 1 1 121 +R 40 5 ARG A 5 29 VAL A 29 7.3410 1 0 0 0 0 0 +R 41 5 ARG A 5 38 PHE A 38 7.6636 1 1 1 1 1 111 +R 42 5 ARG A 5 122 ALA A 122 10.7979 1 1 1 1 1 21 +R 43 5 ARG A 5 123 TRP A 123 7.4230 1 1 1 1 1 312 +R 44 5 ARG A 5 124 ILE A 124 7.5648 1 0 0 0 0 0 +R 45 5 ARG A 5 125 ARG A 125 9.6347 1 1 1 1 1 211 +R 46 5 ARG A 5 126 GLY A 126 10.0418 0 1 0 0 0 13 +R 47 5 ARG A 5 127 CYS A 127 8.4264 1 1 0 0 0 21 +R 48 6 CYS A 6 4 GLY A 4 5.6551 1 1 0 0 0 2 +R 49 6 CYS A 6 5 ARG A 5 3.8229 1 1 0 0 0 442 +R 50 6 CYS A 6 7 GLU A 7 3.7935 1 1 1 0 0 369 +R 51 6 CYS A 6 8 LEU A 8 5.3320 1 0 0 0 0 0 +R 52 6 CYS A 6 9 ALA A 9 4.8870 1 0 0 0 0 0 +R 53 6 CYS A 6 10 ALA A 10 6.1316 1 1 1 1 1 131 +R 54 6 CYS A 6 126 GLY A 126 7.9731 0 1 0 0 0 12 +R 55 6 CYS A 6 127 CYS A 127 5.3179 1 1 1 1 1 264 +R 56 6 CYS A 6 128 ARG A 128 7.4354 0 1 0 0 0 14 +R 57 7 GLU A 7 1 LYS A 1 11.4807 1 1 1 1 1 207 +R 58 7 GLU A 7 2 VAL A 2 10.1090 0 1 0 0 0 7 +R 59 7 GLU A 7 3 PHE A 3 6.3959 1 1 1 1 1 30 +R 60 7 GLU A 7 4 GLY A 4 5.1677 1 1 1 1 1 139 +R 61 7 GLU A 7 5 ARG A 5 5.6256 1 0 0 0 0 0 +R 62 7 GLU A 7 6 CYS A 6 3.7935 1 1 1 0 0 363 +R 63 7 GLU A 7 8 LEU A 8 3.8230 1 1 1 1 1 347 +R 64 7 GLU A 7 9 ALA A 9 5.5273 1 0 0 0 0 0 +R 65 7 GLU A 7 10 ALA A 10 5.2583 1 1 1 1 1 28 +R 66 7 GLU A 7 11 ALA A 11 6.3196 1 1 1 1 1 119 +R 67 8 LEU A 8 3 PHE A 3 5.8772 1 1 1 1 1 64 +R 68 8 LEU A 8 4 GLY A 4 6.0824 1 1 1 0 0 63 +R 69 8 LEU A 8 5 ARG A 5 5.4514 1 1 0 0 0 5 +R 70 8 LEU A 8 6 CYS A 6 5.3320 1 0 0 0 0 0 +R 71 8 LEU A 8 7 GLU A 7 3.8230 1 1 0 0 0 356 +R 72 8 LEU A 8 9 ALA A 9 3.8041 1 1 1 1 1 355 +R 73 8 LEU A 8 10 ALA A 10 5.3454 1 0 0 0 0 0 +R 74 8 LEU A 8 11 ALA A 11 5.0036 1 0 0 0 0 0 +R 75 8 LEU A 8 12 MET A 12 6.0331 1 1 1 1 1 211 +R 76 8 LEU A 8 29 VAL A 29 7.2217 0 1 1 1 1 1 +R 77 8 LEU A 8 32 ALA A 32 8.9719 1 1 1 1 1 78 +R 78 8 LEU A 8 38 PHE A 38 7.9077 1 1 1 1 1 168 +R 79 8 LEU A 8 55 ILE A 55 10.0426 1 1 1 1 1 102 +R 80 8 LEU A 8 88 ILE A 88 9.1166 1 1 1 1 1 16 +R 81 9 ALA A 9 5 ARG A 5 6.3068 1 1 1 0 0 77 +R 82 9 ALA A 9 6 CYS A 6 4.8870 1 1 0 0 0 30 +R 83 9 ALA A 9 7 GLU A 7 5.5273 1 0 0 0 0 0 +R 84 9 ALA A 9 8 LEU A 8 3.8041 1 1 0 0 0 342 +R 85 9 ALA A 9 10 ALA A 10 3.8152 1 1 1 1 1 325 +R 86 9 ALA A 9 11 ALA A 11 5.5040 1 0 0 0 0 0 +R 87 9 ALA A 9 12 MET A 12 5.2438 1 0 0 0 0 0 +R 88 9 ALA A 9 13 LYS A 13 6.0508 1 1 1 1 1 177 +R 89 9 ALA A 9 25 LEU A 25 6.8785 1 1 0 0 0 1 +R 90 9 ALA A 9 29 VAL A 29 6.2031 1 1 1 1 1 103 +R 91 9 ALA A 9 124 ILE A 124 6.6308 1 1 1 1 1 91 +R 92 9 ALA A 9 129 LEU A 129 7.9700 1 1 1 1 1 31 +R 93 10 ALA A 10 6 CYS A 6 6.1316 1 1 1 0 0 71 +R 94 10 ALA A 10 7 GLU A 7 5.2583 1 1 1 0 0 35 +R 95 10 ALA A 10 8 LEU A 8 5.3454 1 0 0 0 0 0 +R 96 10 ALA A 10 9 ALA A 9 3.8152 1 1 0 0 0 348 +R 97 10 ALA A 10 11 ALA A 11 3.7870 1 1 1 1 1 363 +R 98 10 ALA A 10 12 MET A 12 5.5577 1 0 0 0 0 0 +R 99 10 ALA A 10 13 LYS A 13 5.0244 1 1 0 0 0 3 +R 100 10 ALA A 10 14 ARG A 14 6.0838 1 1 1 1 1 143 +R 101 10 ALA A 10 128 ARG A 128 7.8262 0 1 0 0 0 37 +R 102 10 ALA A 10 129 LEU A 129 6.1221 1 1 1 1 1 83 +R 103 11 ALA A 11 3 PHE A 3 9.8683 1 1 1 1 1 49 +R 104 11 ALA A 11 7 GLU A 7 6.3196 1 1 1 0 0 76 +R 105 11 ALA A 11 8 LEU A 8 5.0036 1 1 0 0 0 13 +R 106 11 ALA A 11 9 ALA A 9 5.5040 1 0 0 0 0 0 +R 107 11 ALA A 11 10 ALA A 10 3.7870 1 1 0 0 0 362 +R 108 11 ALA A 11 12 MET A 12 3.8044 1 1 1 1 1 329 +R 109 11 ALA A 11 13 LYS A 13 5.3126 1 0 0 0 0 0 +R 110 11 ALA A 11 14 ARG A 14 5.0202 1 1 0 0 0 41 +R 111 11 ALA A 11 15 HIS A 15 6.1372 1 1 1 1 1 196 +R 112 11 ALA A 11 88 ILE A 88 7.9512 1 1 1 1 1 91 +R 113 12 MET A 12 8 LEU A 8 6.0331 1 1 1 1 1 189 +R 114 12 MET A 12 9 ALA A 9 5.2438 1 1 0 0 0 12 +R 115 12 MET A 12 10 ALA A 10 5.5577 1 0 0 0 0 0 +R 116 12 MET A 12 11 ALA A 11 3.8044 1 1 0 0 0 337 +R 117 12 MET A 12 13 LYS A 13 3.8273 1 1 1 0 0 351 +R 118 12 MET A 12 14 ARG A 14 5.4173 1 0 0 0 0 0 +R 119 12 MET A 12 15 HIS A 15 4.8856 1 1 1 1 1 59 +R 120 12 MET A 12 16 GLY A 16 6.5249 1 1 1 1 1 1 +R 121 12 MET A 12 17 LEU A 17 5.4690 1 1 1 1 1 162 +R 122 12 MET A 12 25 LEU A 25 7.5662 1 1 1 1 1 34 +R 123 12 MET A 12 28 TRP A 28 7.8689 1 1 1 0 0 205 +R 124 12 MET A 12 29 VAL A 29 8.1611 1 1 0 0 0 12 +R 125 12 MET A 12 32 ALA A 32 10.4631 1 1 1 1 1 31 +R 126 12 MET A 12 55 ILE A 55 11.3010 0 1 1 1 1 3 +R 127 12 MET A 12 56 LEU A 56 11.5983 1 1 1 1 1 52 +R 128 12 MET A 12 88 ILE A 88 8.1191 1 1 1 1 1 26 +R 129 13 LYS A 13 9 ALA A 9 6.0508 1 1 1 0 0 63 +R 130 13 LYS A 13 10 ALA A 10 5.0244 1 1 0 0 0 13 +R 131 13 LYS A 13 11 ALA A 11 5.3126 1 0 0 0 0 0 +R 132 13 LYS A 13 12 MET A 12 3.8273 1 1 0 0 0 349 +R 133 13 LYS A 13 14 ARG A 14 3.7179 1 1 1 1 1 358 +R 134 13 LYS A 13 15 HIS A 15 5.2265 1 0 0 0 0 0 +R 135 13 LYS A 13 16 GLY A 16 5.3557 1 1 1 1 1 90 +R 136 13 LYS A 13 18 ASP A 18 5.3900 1 1 1 1 1 92 +R 137 13 LYS A 13 25 LEU A 25 6.9771 1 1 1 1 1 74 +R 138 13 LYS A 13 129 LEU A 129 8.0834 1 1 1 1 1 239 +R 139 14 ARG A 14 10 ALA A 10 6.0838 1 1 1 0 0 66 +R 140 14 ARG A 14 11 ALA A 11 5.0202 1 1 1 0 0 33 +R 141 14 ARG A 14 12 MET A 12 5.4173 1 0 0 0 0 0 +R 142 14 ARG A 14 13 LYS A 13 3.7179 1 1 1 0 0 374 +R 143 14 ARG A 14 15 HIS A 15 3.8028 1 1 1 0 0 484 +R 144 14 ARG A 14 16 GLY A 16 5.5733 1 1 1 1 1 16 +R 145 14 ARG A 14 89 THR A 89 10.0339 0 1 1 1 1 12 +R 146 15 HIS A 15 11 ALA A 11 6.1372 1 1 1 1 1 117 +R 147 15 HIS A 15 12 MET A 12 4.8856 1 1 0 0 0 6 +R 148 15 HIS A 15 13 LYS A 13 5.2265 1 0 0 0 0 0 +R 149 15 HIS A 15 14 ARG A 14 3.8028 1 1 1 0 0 524 +R 150 15 HIS A 15 16 GLY A 16 3.8284 1 1 1 1 1 263 +R 151 15 HIS A 15 17 LEU A 17 5.8003 1 0 0 0 0 0 +R 152 15 HIS A 15 87 ASP A 87 10.7991 0 1 0 0 0 1 +R 153 15 HIS A 15 88 ILE A 88 8.6713 1 1 1 1 1 53 +R 154 15 HIS A 15 89 THR A 89 7.1554 1 1 1 1 1 244 +R 155 15 HIS A 15 92 VAL A 92 7.1674 1 1 1 1 1 71 +R 156 15 HIS A 15 93 ASN A 93 8.5240 0 1 0 0 0 5 +R 157 15 HIS A 15 96 LYS A 96 10.3010 1 1 1 1 1 193 +R 158 16 GLY A 16 12 MET A 12 6.5249 1 0 0 0 0 0 +R 159 16 GLY A 16 13 LYS A 13 5.3557 1 1 1 1 1 44 +R 160 16 GLY A 16 14 ARG A 14 5.5733 1 1 1 1 1 14 +R 161 16 GLY A 16 15 HIS A 15 3.8284 1 1 0 0 0 379 +R 162 16 GLY A 16 17 LEU A 17 3.7882 1 1 1 1 1 340 +R 163 16 GLY A 16 18 ASP A 18 5.8126 1 1 1 0 0 32 +R 164 16 GLY A 16 20 TYR A 20 6.7265 1 1 0 0 0 130 +R 165 16 GLY A 16 96 LYS A 96 9.2491 1 1 0 0 0 24 +R 166 17 LEU A 17 12 MET A 12 5.4690 1 1 1 1 1 161 +R 167 17 LEU A 17 15 HIS A 15 5.8003 1 0 0 0 0 0 +R 168 17 LEU A 17 16 GLY A 16 3.7882 1 1 0 0 0 366 +R 169 17 LEU A 17 18 ASP A 18 3.8027 1 1 1 1 1 357 +R 170 17 LEU A 17 19 ASN A 19 6.0755 1 1 1 1 1 30 +R 171 17 LEU A 17 20 TYR A 20 4.9158 1 1 1 1 1 43 +R 172 17 LEU A 17 28 TRP A 28 7.4830 1 1 1 1 1 217 +R 173 17 LEU A 17 92 VAL A 92 7.6268 1 1 1 1 1 89 +R 174 17 LEU A 17 96 LYS A 96 7.9140 1 1 1 1 1 155 +R 175 18 ASP A 18 13 LYS A 13 5.3900 1 1 1 1 1 165 +R 176 18 ASP A 18 16 GLY A 16 5.8126 1 1 0 0 0 33 +R 177 18 ASP A 18 17 LEU A 17 3.8027 1 1 0 0 0 354 +R 178 18 ASP A 18 19 ASN A 19 3.7747 1 1 1 1 1 510 +R 179 18 ASP A 18 20 TYR A 20 5.3255 1 1 1 1 1 6 +R 180 18 ASP A 18 24 SER A 24 5.1287 1 1 0 0 0 12 +R 181 18 ASP A 18 25 LEU A 25 4.4020 1 1 1 1 1 244 +R 182 19 ASN A 19 17 LEU A 17 6.0755 1 0 0 0 0 0 +R 183 19 ASN A 19 18 ASP A 18 3.7747 1 1 1 1 1 498 +R 184 19 ASN A 19 20 TYR A 20 3.7437 1 1 1 1 1 326 +R 185 19 ASN A 19 21 ARG A 21 5.8645 1 1 1 1 1 9 +R 186 19 ASN A 19 22 GLY A 22 4.5249 1 1 1 1 1 129 +R 187 19 ASN A 19 23 TYR A 23 4.4795 1 1 1 1 1 73 +R 188 19 ASN A 19 24 SER A 24 4.2956 1 1 1 1 1 109 +R 189 20 TYR A 20 16 GLY A 16 6.7265 1 1 0 0 0 87 +R 190 20 TYR A 20 17 LEU A 17 4.9158 1 1 1 0 0 84 +R 191 20 TYR A 20 18 ASP A 18 5.3255 1 1 0 0 0 9 +R 192 20 TYR A 20 19 ASN A 19 3.7437 1 1 0 0 0 347 +R 193 20 TYR A 20 21 ARG A 21 3.8205 1 1 1 1 1 506 +R 194 20 TYR A 20 22 GLY A 22 5.3254 1 1 1 1 1 3 +R 195 20 TYR A 20 23 TYR A 23 5.5795 1 1 1 1 1 68 +R 196 20 TYR A 20 96 LYS A 96 7.7283 1 1 1 0 0 186 +R 197 20 TYR A 20 97 LYS A 97 10.9092 0 1 1 1 1 2 +R 198 20 TYR A 20 99 VAL A 99 8.7657 1 1 1 1 1 64 +R 199 20 TYR A 20 100 SER A 100 9.2326 1 1 1 1 1 87 +R 200 21 ARG A 21 19 ASN A 19 5.8645 1 1 1 1 1 10 +R 201 21 ARG A 21 20 TYR A 20 3.8205 1 1 1 1 1 461 +R 202 21 ARG A 21 22 GLY A 22 3.7772 1 1 1 1 1 344 +R 203 21 ARG A 21 23 TYR A 23 5.6467 1 1 1 0 0 110 +R 204 21 ARG A 21 99 VAL A 99 7.5366 1 1 1 1 1 39 +R 205 21 ARG A 21 100 SER A 100 7.2028 1 1 1 1 1 220 +R 206 22 GLY A 22 19 ASN A 19 4.5249 1 1 1 1 1 85 +R 207 22 GLY A 22 20 TYR A 20 5.3254 1 0 0 0 0 0 +R 208 22 GLY A 22 21 ARG A 21 3.7772 1 1 0 0 0 385 +R 209 22 GLY A 22 23 TYR A 23 3.8541 1 1 1 1 1 337 +R 210 22 GLY A 22 24 SER A 24 6.3302 1 1 1 1 1 31 +R 211 22 GLY A 22 27 ASN A 27 10.0766 0 1 1 1 1 5 +R 212 23 TYR A 23 19 ASN A 19 4.4795 1 1 1 1 1 110 +R 213 23 TYR A 23 20 TYR A 20 5.5795 1 1 0 0 0 29 +R 214 23 TYR A 23 21 ARG A 21 5.6467 1 1 1 0 0 126 +R 215 23 TYR A 23 22 GLY A 22 3.8541 1 1 0 0 0 365 +R 216 23 TYR A 23 24 SER A 24 3.8095 1 1 1 1 1 358 +R 217 23 TYR A 23 25 LEU A 25 6.6706 1 0 0 0 0 0 +R 218 23 TYR A 23 27 ASN A 27 6.2528 1 1 0 0 0 10 +R 219 23 TYR A 23 28 TRP A 28 7.5595 1 1 1 0 0 94 +R 220 23 TYR A 23 99 VAL A 99 9.4052 1 1 1 1 1 96 +R 221 23 TYR A 23 103 ASN A 103 12.4992 0 1 1 1 1 16 +R 222 23 TYR A 23 104 GLY A 104 8.8920 1 1 0 0 0 47 +R 223 23 TYR A 23 105 MET A 105 8.1535 1 1 1 1 1 217 +R 224 23 TYR A 23 106 ASN A 106 11.3626 0 1 1 1 1 16 +R 225 23 TYR A 23 111 TRP A 111 11.4919 1 1 1 1 1 94 +R 226 24 SER A 24 18 ASP A 18 5.1287 1 1 0 0 0 35 +R 227 24 SER A 24 19 ASN A 19 4.2956 1 1 0 0 0 57 +R 228 24 SER A 24 22 GLY A 22 6.3302 1 1 1 1 1 14 +R 229 24 SER A 24 23 TYR A 23 3.8095 1 1 0 0 0 366 +R 230 24 SER A 24 25 LEU A 25 3.8490 1 1 1 1 1 309 +R 231 24 SER A 24 26 GLY A 26 5.5205 1 1 1 1 1 37 +R 232 24 SER A 24 27 ASN A 27 5.6877 1 1 1 1 1 265 +R 233 24 SER A 24 28 TRP A 28 7.2581 1 1 0 0 0 1 +R 234 24 SER A 24 120 VAL A 120 8.3132 1 1 0 0 0 53 +R 235 24 SER A 24 121 GLN A 121 8.0270 0 1 0 0 0 47 +R 236 25 LEU A 25 9 ALA A 9 6.8785 1 1 0 0 0 75 +R 237 25 LEU A 25 12 MET A 12 7.5662 1 1 1 1 1 156 +R 238 25 LEU A 25 13 LYS A 13 6.9771 1 1 1 1 1 80 +R 239 25 LEU A 25 18 ASP A 18 4.4020 1 1 1 0 0 86 +R 240 25 LEU A 25 23 TYR A 23 6.6706 1 1 1 1 1 3 +R 241 25 LEU A 25 24 SER A 24 3.8490 1 1 0 0 0 326 +R 242 25 LEU A 25 26 GLY A 26 3.8034 1 1 1 1 1 356 +R 243 25 LEU A 25 27 ASN A 27 5.4198 1 0 0 0 0 0 +R 244 25 LEU A 25 28 TRP A 28 5.3994 1 1 1 1 1 86 +R 245 25 LEU A 25 29 VAL A 29 6.4093 1 1 1 1 1 54 +R 246 25 LEU A 25 124 ILE A 124 7.3355 1 1 1 1 1 57 +R 247 25 LEU A 25 129 LEU A 129 10.5318 1 1 1 1 1 126 +R 248 26 GLY A 26 24 SER A 24 5.5205 1 1 1 1 1 16 +R 249 26 GLY A 26 25 LEU A 25 3.8034 1 1 0 0 0 364 +R 250 26 GLY A 26 27 ASN A 27 3.8470 1 1 1 1 1 323 +R 251 26 GLY A 26 28 TRP A 28 5.5151 1 0 0 0 0 0 +R 252 26 GLY A 26 29 VAL A 29 5.1152 1 0 0 0 0 0 +R 253 26 GLY A 26 30 CYS A 30 5.9025 1 1 1 1 1 175 +R 254 26 GLY A 26 120 VAL A 120 4.8514 1 1 0 0 0 120 +R 255 26 GLY A 26 123 TRP A 123 5.1305 1 0 0 0 0 0 +R 256 26 GLY A 26 124 ILE A 124 5.7057 1 1 0 0 0 65 +R 257 27 ASN A 27 22 GLY A 22 10.0766 0 1 1 1 1 5 +R 258 27 ASN A 27 23 TYR A 23 6.2528 1 1 0 0 0 33 +R 259 27 ASN A 27 24 SER A 24 5.6877 1 1 1 1 1 219 +R 260 27 ASN A 27 25 LEU A 25 5.4198 1 0 0 0 0 0 +R 261 27 ASN A 27 26 GLY A 26 3.8470 1 1 0 0 0 351 +R 262 27 ASN A 27 28 TRP A 28 3.7858 1 1 1 1 1 333 +R 263 27 ASN A 27 29 VAL A 29 5.5161 1 0 0 0 0 0 +R 264 27 ASN A 27 30 CYS A 30 5.1016 1 0 0 0 0 0 +R 265 27 ASN A 27 31 ALA A 31 6.0825 1 1 1 1 1 171 +R 266 27 ASN A 27 105 MET A 105 8.5492 1 1 0 0 0 46 +R 267 27 ASN A 27 111 TRP A 111 7.6026 1 1 1 1 1 192 +R 268 27 ASN A 27 116 LYS A 116 7.7579 0 1 0 0 0 1 +R 269 27 ASN A 27 120 VAL A 120 5.7252 1 1 0 0 0 87 +R 270 28 TRP A 28 12 MET A 12 7.8689 1 1 0 0 0 95 +R 271 28 TRP A 28 17 LEU A 17 7.4830 1 1 1 1 1 218 +R 272 28 TRP A 28 20 TYR A 20 9.5686 0 1 0 0 0 7 +R 273 28 TRP A 28 23 TYR A 23 7.5595 1 1 1 1 1 60 +R 274 28 TRP A 28 24 SER A 24 7.2581 1 1 0 0 0 49 +R 275 28 TRP A 28 25 LEU A 25 5.3994 1 1 0 0 0 19 +R 276 28 TRP A 28 26 GLY A 26 5.5151 1 0 0 0 0 0 +R 277 28 TRP A 28 27 ASN A 27 3.7858 1 1 0 0 0 345 +R 278 28 TRP A 28 29 VAL A 29 3.8333 1 1 1 1 1 334 +R 279 28 TRP A 28 30 CYS A 30 5.4753 1 0 0 0 0 0 +R 280 28 TRP A 28 31 ALA A 31 5.1386 1 1 0 0 0 1 +R 281 28 TRP A 28 32 ALA A 32 6.2956 1 1 1 1 1 132 +R 282 28 TRP A 28 56 LEU A 56 8.7724 0 1 1 1 1 25 +R 283 28 TRP A 28 95 ALA A 95 9.8227 1 1 1 1 1 35 +R 284 28 TRP A 28 99 VAL A 99 10.7709 1 1 1 1 1 240 +R 285 28 TRP A 28 105 MET A 105 8.7636 1 1 1 1 1 21 +R 286 28 TRP A 28 108 TRP A 108 10.2074 1 1 1 1 1 113 +R 287 29 VAL A 29 5 ARG A 5 7.3410 1 1 1 1 1 12 +R 288 29 VAL A 29 9 ALA A 9 6.2031 1 1 1 1 1 175 +R 289 29 VAL A 29 12 MET A 12 8.1611 1 1 0 0 0 34 +R 290 29 VAL A 29 25 LEU A 25 6.4093 1 1 0 0 0 65 +R 291 29 VAL A 29 26 GLY A 26 5.1152 1 1 0 0 0 10 +R 292 29 VAL A 29 27 ASN A 27 5.5161 1 0 0 0 0 0 +R 293 29 VAL A 29 28 TRP A 28 3.8333 1 1 0 0 0 358 +R 294 29 VAL A 29 30 CYS A 30 3.7941 1 1 1 1 1 357 +R 295 29 VAL A 29 31 ALA A 31 5.3991 1 0 0 0 0 0 +R 296 29 VAL A 29 32 ALA A 32 5.1300 1 1 0 0 0 3 +R 297 29 VAL A 29 33 LYS A 33 6.2055 1 1 1 1 1 115 +R 298 29 VAL A 29 38 PHE A 38 8.4877 1 1 1 1 1 98 +R 299 29 VAL A 29 123 TRP A 123 6.3580 1 1 1 1 1 107 +R 300 29 VAL A 29 124 ILE A 124 7.6402 1 1 1 1 1 1 +R 301 30 CYS A 30 26 GLY A 26 5.9025 1 1 1 0 0 79 +R 302 30 CYS A 30 27 ASN A 27 5.1016 1 1 0 0 0 6 +R 303 30 CYS A 30 28 TRP A 28 5.4753 1 0 0 0 0 0 +R 304 30 CYS A 30 29 VAL A 29 3.7941 1 1 0 0 0 343 +R 305 30 CYS A 30 31 ALA A 31 3.7849 1 1 1 1 1 355 +R 306 30 CYS A 30 32 ALA A 32 5.5042 1 0 0 0 0 0 +R 307 30 CYS A 30 33 LYS A 33 5.1917 1 0 0 0 0 0 +R 308 30 CYS A 30 34 PHE A 34 6.3992 1 1 1 1 1 170 +R 309 30 CYS A 30 115 CYS A 115 6.0621 1 1 1 1 1 238 +R 310 30 CYS A 30 120 VAL A 120 6.6406 1 0 0 0 0 0 +R 311 30 CYS A 30 123 TRP A 123 6.2969 1 1 1 1 1 144 +R 312 31 ALA A 31 27 ASN A 27 6.0825 1 1 1 0 0 76 +R 313 31 ALA A 31 28 TRP A 28 5.1386 1 1 0 0 0 10 +R 314 31 ALA A 31 29 VAL A 29 5.3991 1 0 0 0 0 0 +R 315 31 ALA A 31 30 CYS A 30 3.7849 1 1 0 0 0 359 +R 316 31 ALA A 31 32 ALA A 32 3.8582 1 1 1 1 1 328 +R 317 31 ALA A 31 33 LYS A 33 5.4805 1 0 0 0 0 0 +R 318 31 ALA A 31 34 PHE A 34 5.3387 1 0 0 0 0 0 +R 319 31 ALA A 31 35 GLU A 35 5.8673 1 1 1 1 1 185 +R 320 31 ALA A 31 56 LEU A 56 7.1209 1 1 1 1 1 34 +R 321 31 ALA A 31 105 MET A 105 8.7729 1 1 1 1 1 112 +R 322 31 ALA A 31 111 TRP A 111 4.9166 1 1 1 1 1 56 +R 323 31 ALA A 31 115 CYS A 115 6.6938 1 1 0 0 0 26 +R 324 32 ALA A 32 8 LEU A 8 8.9719 1 1 1 1 1 134 +R 325 32 ALA A 32 12 MET A 12 10.4631 1 1 1 1 1 13 +R 326 32 ALA A 32 28 TRP A 28 6.2956 1 1 1 0 0 72 +R 327 32 ALA A 32 29 VAL A 29 5.1300 1 0 0 0 0 0 +R 328 32 ALA A 32 30 CYS A 30 5.5042 1 0 0 0 0 0 +R 329 32 ALA A 32 31 ALA A 31 3.8582 1 1 0 0 0 344 +R 330 32 ALA A 32 33 LYS A 33 3.7869 1 1 1 1 1 369 +R 331 32 ALA A 32 34 PHE A 34 5.4712 1 0 0 0 0 0 +R 332 32 ALA A 32 35 GLU A 35 5.0728 1 0 0 0 0 0 +R 333 32 ALA A 32 36 SER A 36 5.7631 1 1 1 1 1 146 +R 334 32 ALA A 32 37 ASN A 37 6.3799 1 0 0 0 0 0 +R 335 32 ALA A 32 38 PHE A 38 5.5773 1 0 0 0 0 0 +R 336 32 ALA A 32 55 ILE A 55 5.5963 1 1 1 0 0 95 +R 337 32 ALA A 32 56 LEU A 56 5.4440 1 1 0 0 0 1 +R 338 33 LYS A 33 29 VAL A 29 6.2055 1 1 1 0 0 53 +R 339 33 LYS A 33 30 CYS A 30 5.1917 1 1 0 0 0 38 +R 340 33 LYS A 33 31 ALA A 31 5.4805 1 0 0 0 0 0 +R 341 33 LYS A 33 32 ALA A 32 3.7869 1 1 0 0 0 351 +R 342 33 LYS A 33 34 PHE A 34 3.7560 1 1 1 1 1 393 +R 343 33 LYS A 33 35 GLU A 35 5.7170 1 0 0 0 0 0 +R 344 33 LYS A 33 37 ASN A 37 4.3141 1 1 1 1 1 307 +R 345 33 LYS A 33 38 PHE A 38 5.2101 1 1 1 1 1 126 +R 346 33 LYS A 33 123 TRP A 123 9.2780 1 1 1 1 1 121 +R 347 34 PHE A 34 30 CYS A 30 6.3992 1 1 1 0 0 103 +R 348 34 PHE A 34 31 ALA A 31 5.3387 1 0 0 0 0 0 +R 349 34 PHE A 34 32 ALA A 32 5.4712 1 0 0 0 0 0 +R 350 34 PHE A 34 33 LYS A 33 3.7560 1 1 1 1 1 445 +R 351 34 PHE A 34 35 GLU A 35 3.8162 1 1 1 0 0 355 +R 352 34 PHE A 34 36 SER A 36 5.8515 1 0 0 0 0 0 +R 353 34 PHE A 34 37 ASN A 37 5.6664 0 1 1 1 1 4 +R 354 34 PHE A 34 110 ALA A 110 5.8542 1 1 1 1 1 120 +R 355 34 PHE A 34 114 ARG A 114 7.4511 1 1 1 0 0 291 +R 356 34 PHE A 34 115 CYS A 115 8.4896 1 0 0 0 0 0 +R 357 34 PHE A 34 123 TRP A 123 11.6342 1 1 1 1 1 156 +R 358 35 GLU A 35 31 ALA A 31 5.8673 1 1 1 0 0 95 +R 359 35 GLU A 35 32 ALA A 32 5.0728 1 0 0 0 0 0 +R 360 35 GLU A 35 33 LYS A 33 5.7170 1 0 0 0 0 0 +R 361 35 GLU A 35 34 PHE A 34 3.8162 1 1 0 0 0 384 +R 362 35 GLU A 35 36 SER A 36 3.7973 1 1 1 0 0 326 +R 363 35 GLU A 35 37 ASN A 37 6.1632 1 0 0 0 0 0 +R 364 35 GLU A 35 44 ASN A 44 9.8723 0 1 1 1 1 31 +R 365 35 GLU A 35 55 ILE A 55 6.7296 1 1 0 0 0 54 +R 366 35 GLU A 35 56 LEU A 56 5.8960 1 0 0 0 0 0 +R 367 35 GLU A 35 57 GLN A 57 6.0016 1 1 1 0 0 219 +R 368 35 GLU A 35 108 TRP A 108 8.1006 1 1 1 0 0 162 +R 369 35 GLU A 35 109 VAL A 109 8.4267 0 1 1 0 0 49 +R 370 35 GLU A 35 110 ALA A 110 6.0785 1 1 1 1 1 176 +R 371 36 SER A 36 32 ALA A 32 5.7631 1 1 1 1 1 38 +R 372 36 SER A 36 34 PHE A 34 5.8515 1 0 0 0 0 0 +R 373 36 SER A 36 35 GLU A 35 3.7973 1 1 0 0 0 362 +R 374 36 SER A 36 37 ASN A 37 3.8326 1 1 1 0 0 382 +R 375 36 SER A 36 38 PHE A 38 5.1834 1 1 1 1 1 48 +R 376 36 SER A 36 39 ASN A 39 5.4539 1 1 1 1 1 162 +R 377 36 SER A 36 42 ALA A 42 5.5964 1 1 0 0 0 33 +R 378 36 SER A 36 44 ASN A 44 9.2935 0 1 0 0 0 1 +R 379 36 SER A 36 54 GLY A 54 6.7929 1 1 0 0 0 40 +R 380 36 SER A 36 55 ILE A 55 5.1236 1 1 1 1 1 149 +R 381 36 SER A 36 57 GLN A 57 6.6652 1 0 0 0 0 0 +R 382 37 ASN A 37 2 VAL A 2 7.9443 0 1 0 0 0 59 +R 383 37 ASN A 37 32 ALA A 32 6.3799 1 0 0 0 0 0 +R 384 37 ASN A 37 33 LYS A 33 4.3141 1 1 1 1 1 288 +R 385 37 ASN A 37 34 PHE A 34 5.6664 0 1 0 0 0 1 +R 386 37 ASN A 37 35 GLU A 35 6.1632 1 1 0 0 0 1 +R 387 37 ASN A 37 36 SER A 36 3.8326 1 1 0 0 0 379 +R 388 37 ASN A 37 38 PHE A 38 3.8358 1 1 1 0 0 388 +R 389 37 ASN A 37 39 ASN A 39 5.4975 1 1 1 1 1 18 +R 390 38 PHE A 38 1 LYS A 1 8.1596 1 1 0 0 0 12 +R 391 38 PHE A 38 2 VAL A 2 5.5799 1 1 1 1 1 1 +R 392 38 PHE A 38 3 PHE A 3 5.3547 1 1 1 0 0 210 +R 393 38 PHE A 38 5 ARG A 5 7.6636 1 1 1 1 1 94 +R 394 38 PHE A 38 8 LEU A 8 7.9077 1 1 1 1 1 78 +R 395 38 PHE A 38 29 VAL A 29 8.4877 1 1 1 1 1 117 +R 396 38 PHE A 38 32 ALA A 32 5.5773 1 0 0 0 0 0 +R 397 38 PHE A 38 33 LYS A 33 5.2101 1 1 1 1 1 242 +R 398 38 PHE A 38 36 SER A 36 5.1834 1 1 1 1 1 38 +R 399 38 PHE A 38 37 ASN A 37 3.8358 1 1 0 0 0 379 +R 400 38 PHE A 38 39 ASN A 39 3.8122 1 1 1 1 1 317 +R 401 38 PHE A 38 40 THR A 40 6.4024 1 0 0 0 0 0 +R 402 38 PHE A 38 55 ILE A 55 5.7406 1 1 0 0 0 31 +R 403 39 ASN A 39 1 LYS A 1 5.7421 1 1 0 0 0 40 +R 404 39 ASN A 39 2 VAL A 2 4.2809 1 1 1 0 0 96 +R 405 39 ASN A 39 36 SER A 36 5.4539 1 1 1 0 0 115 +R 406 39 ASN A 39 37 ASN A 37 5.4975 1 1 1 0 0 11 +R 407 39 ASN A 39 38 PHE A 38 3.8122 1 1 0 0 0 363 +R 408 39 ASN A 39 40 THR A 40 3.8635 1 1 1 1 1 366 +R 409 39 ASN A 39 41 GLN A 41 5.4299 1 1 1 1 1 147 +R 410 39 ASN A 39 42 ALA A 42 5.7128 1 1 1 0 0 110 +R 411 39 ASN A 39 55 ILE A 55 5.6995 1 0 0 0 0 0 +R 412 40 THR A 40 1 LYS A 1 5.4657 1 1 1 1 1 157 +R 413 40 THR A 40 3 PHE A 3 7.9444 1 1 1 1 1 154 +R 414 40 THR A 40 38 PHE A 38 6.4024 1 0 0 0 0 0 +R 415 40 THR A 40 39 ASN A 39 3.8635 1 1 0 0 0 339 +R 416 40 THR A 40 41 GLN A 41 3.8464 1 1 1 1 1 306 +R 417 40 THR A 40 42 ALA A 42 5.7069 1 0 0 0 0 0 +R 418 40 THR A 40 54 GLY A 54 4.5843 1 1 0 0 0 16 +R 419 40 THR A 40 55 ILE A 55 4.5521 1 1 1 1 1 54 +R 420 40 THR A 40 84 LEU A 84 5.0346 1 1 1 1 1 184 +R 421 40 THR A 40 85 SER A 85 6.2303 1 1 1 0 0 109 +R 422 40 THR A 40 86 SER A 86 6.2290 1 1 0 0 0 2 +R 423 40 THR A 40 88 ILE A 88 7.7607 1 1 1 1 1 13 +R 424 41 GLN A 41 1 LYS A 1 6.8324 1 1 0 0 0 76 +R 425 41 GLN A 41 39 ASN A 39 5.4299 1 1 1 0 0 58 +R 426 41 GLN A 41 40 THR A 40 3.8464 1 1 0 0 0 409 +R 427 41 GLN A 41 42 ALA A 42 3.8155 1 1 1 1 1 356 +R 428 41 GLN A 41 43 THR A 43 6.5152 1 1 1 0 0 80 +R 429 41 GLN A 41 84 LEU A 84 4.8606 1 1 1 0 0 95 +R 430 42 ALA A 42 36 SER A 36 5.5964 1 1 0 0 0 94 +R 431 42 ALA A 42 39 ASN A 39 5.7128 1 1 1 0 0 103 +R 432 42 ALA A 42 40 THR A 40 5.7069 1 0 0 0 0 0 +R 433 42 ALA A 42 41 GLN A 41 3.8155 1 1 0 0 0 359 +R 434 42 ALA A 42 43 THR A 43 3.8859 1 1 1 1 1 326 +R 435 42 ALA A 42 44 ASN A 44 6.8831 0 1 0 0 0 17 +R 436 42 ALA A 42 53 TYR A 53 6.0588 1 0 0 0 0 0 +R 437 42 ALA A 42 54 GLY A 54 5.0278 1 1 1 1 1 192 +R 438 42 ALA A 42 57 GLN A 57 7.3752 1 1 1 0 0 69 +R 439 42 ALA A 42 84 LEU A 84 7.3563 1 0 0 0 0 0 +R 440 43 THR A 43 41 GLN A 41 6.5152 1 1 1 0 0 55 +R 441 43 THR A 43 42 ALA A 42 3.8859 1 1 0 0 0 391 +R 442 43 THR A 43 44 ASN A 44 3.7688 1 1 1 1 1 431 +R 443 43 THR A 43 51 THR A 51 6.7249 1 1 0 0 0 34 +R 444 43 THR A 43 52 ASP A 52 5.4799 1 1 0 0 0 18 +R 445 43 THR A 43 53 TYR A 53 4.7167 1 1 1 1 1 138 +R 446 43 THR A 43 57 GLN A 57 7.1223 1 0 0 0 0 0 +R 447 43 THR A 43 84 LEU A 84 8.5599 1 1 1 1 1 36 +R 448 44 ASN A 44 35 GLU A 35 9.8723 0 1 1 1 1 45 +R 449 44 ASN A 44 42 ALA A 42 6.8831 0 1 0 0 0 12 +R 450 44 ASN A 44 43 THR A 43 3.7688 1 1 1 0 0 451 +R 451 44 ASN A 44 45 ARG A 45 3.7166 1 1 1 0 0 387 +R 452 44 ASN A 44 46 ASN A 46 6.5794 0 1 0 0 0 6 +R 453 44 ASN A 44 51 THR A 51 5.5411 1 0 0 0 0 0 +R 454 44 ASN A 44 52 ASP A 52 5.2528 1 1 1 1 1 156 +R 455 44 ASN A 44 57 GLN A 57 7.9104 1 1 1 1 1 172 +R 456 45 ARG A 45 44 ASN A 44 3.7166 1 1 1 0 0 381 +R 457 45 ARG A 45 46 ASN A 46 3.7641 1 1 1 0 0 425 +R 458 45 ARG A 45 47 THR A 47 6.9141 0 1 1 1 1 4 +R 459 45 ARG A 45 49 GLY A 49 6.6305 1 1 1 1 1 60 +R 460 45 ARG A 45 50 SER A 50 6.1524 1 1 0 0 0 71 +R 461 45 ARG A 45 51 THR A 51 4.1733 1 1 0 0 0 23 +R 462 45 ARG A 45 68 ARG A 68 11.3353 1 1 0 0 0 229 +R 463 46 ASN A 46 44 ASN A 44 6.5794 0 1 1 0 0 12 +R 464 46 ASN A 46 45 ARG A 45 3.7641 1 1 1 0 0 445 +R 465 46 ASN A 46 47 THR A 47 3.7875 1 1 1 0 0 376 +R 466 46 ASN A 46 48 ASP A 48 5.4237 1 1 0 0 0 57 +R 467 46 ASN A 46 49 GLY A 49 5.3347 1 1 1 1 1 87 +R 468 46 ASN A 46 50 SER A 50 5.3628 1 1 1 1 1 51 +R 469 46 ASN A 46 51 THR A 51 5.5953 1 0 0 0 0 0 +R 470 46 ASN A 46 52 ASP A 52 7.6137 1 1 1 1 1 130 +R 471 46 ASN A 46 59 ASN A 59 9.1269 1 1 1 1 1 188 +R 472 47 THR A 47 46 ASN A 46 3.7875 1 1 1 0 0 361 +R 473 47 THR A 47 48 ASP A 48 3.7632 1 1 1 1 1 353 +R 474 47 THR A 47 49 GLY A 49 5.2181 1 1 1 1 1 47 +R 475 48 ASP A 48 46 ASN A 46 5.4237 1 1 0 0 0 25 +R 476 48 ASP A 48 47 THR A 47 3.7632 1 1 0 0 0 389 +R 477 48 ASP A 48 49 GLY A 49 3.7979 1 1 1 1 1 317 +R 478 48 ASP A 48 50 SER A 50 5.5073 1 1 1 1 1 235 +R 479 48 ASP A 48 59 ASN A 59 10.9299 0 1 1 0 0 6 +R 480 48 ASP A 48 61 ARG A 61 8.7820 1 1 1 1 1 237 +R 481 48 ASP A 48 69 THR A 69 8.8838 0 1 0 0 0 1 +R 482 49 GLY A 49 45 ARG A 45 6.6305 1 1 0 0 0 89 +R 483 49 GLY A 49 46 ASN A 46 5.3347 1 1 1 1 1 57 +R 484 49 GLY A 49 47 THR A 47 5.2181 1 1 0 0 0 17 +R 485 49 GLY A 49 48 ASP A 48 3.7979 1 1 0 0 0 387 +R 486 49 GLY A 49 50 SER A 50 3.7017 1 1 1 1 1 349 +R 487 49 GLY A 49 51 THR A 51 6.5946 0 1 1 1 1 2 +R 488 49 GLY A 49 68 ARG A 68 8.1773 0 1 0 0 0 53 +R 489 49 GLY A 49 69 THR A 69 6.4717 0 1 1 1 1 70 +R 490 49 GLY A 49 70 PRO A 70 8.6350 0 1 0 0 0 6 +R 491 50 SER A 50 45 ARG A 45 6.1524 1 0 0 0 0 0 +R 492 50 SER A 50 46 ASN A 46 5.3628 1 1 1 1 1 179 +R 493 50 SER A 50 48 ASP A 48 5.5073 1 1 1 1 1 116 +R 494 50 SER A 50 49 GLY A 49 3.7017 1 1 0 0 0 393 +R 495 50 SER A 50 51 THR A 51 3.9416 1 1 1 1 1 307 +R 496 50 SER A 50 59 ASN A 59 6.7524 1 1 1 1 1 162 +R 497 50 SER A 50 60 SER A 60 5.4691 1 1 0 0 0 67 +R 498 50 SER A 50 61 ARG A 61 5.5177 1 1 0 0 0 6 +R 499 50 SER A 50 69 THR A 69 5.5332 1 1 0 0 0 50 +R 500 51 THR A 51 43 THR A 43 6.7249 1 1 0 0 0 19 +R 501 51 THR A 51 44 ASN A 44 5.5411 1 1 0 0 0 88 +R 502 51 THR A 51 45 ARG A 45 4.1733 1 1 0 0 0 2 +R 503 51 THR A 51 46 ASN A 46 5.5953 1 0 0 0 0 0 +R 504 51 THR A 51 50 SER A 50 3.9416 1 1 1 1 1 379 +R 505 51 THR A 51 52 ASP A 52 3.8949 1 1 1 0 0 355 +R 506 51 THR A 51 53 TYR A 53 6.5005 1 1 1 1 1 146 +R 507 51 THR A 51 59 ASN A 59 5.7402 1 0 0 0 0 0 +R 508 51 THR A 51 60 SER A 60 5.4996 1 1 1 1 1 168 +R 509 51 THR A 51 66 ASP A 66 8.3256 1 0 0 0 0 0 +R 510 51 THR A 51 68 ARG A 68 9.1481 1 1 1 1 1 157 +R 511 52 ASP A 52 43 THR A 43 5.4799 1 1 0 0 0 12 +R 512 52 ASP A 52 44 ASN A 44 5.2528 1 1 1 1 1 126 +R 513 52 ASP A 52 46 ASN A 46 7.6137 1 1 1 1 1 134 +R 514 52 ASP A 52 51 THR A 51 3.8949 1 1 0 0 0 337 +R 515 52 ASP A 52 53 TYR A 53 3.7885 1 1 1 1 1 345 +R 516 52 ASP A 52 57 GLN A 57 4.5222 1 1 0 0 0 164 +R 517 52 ASP A 52 58 ILE A 58 4.9171 1 1 0 0 0 5 +R 518 52 ASP A 52 59 ASN A 59 4.3832 1 1 1 1 1 202 +R 519 53 TYR A 53 42 ALA A 42 6.0588 1 1 0 0 0 1 +R 520 53 TYR A 53 43 THR A 43 4.7167 1 1 1 1 1 111 +R 521 53 TYR A 53 51 THR A 51 6.5005 1 1 1 0 0 172 +R 522 53 TYR A 53 52 ASP A 52 3.7885 1 1 0 0 0 354 +R 523 53 TYR A 53 54 GLY A 54 3.8089 1 1 1 1 1 350 +R 524 53 TYR A 53 57 GLN A 57 4.4524 1 1 1 1 1 4 +R 525 53 TYR A 53 58 ILE A 58 5.1266 1 1 1 1 1 153 +R 526 53 TYR A 53 60 SER A 60 7.7842 1 0 0 0 0 0 +R 527 53 TYR A 53 64 CYS A 64 9.1195 1 0 0 0 0 0 +R 528 53 TYR A 53 66 ASP A 66 9.7084 1 1 1 1 1 176 +R 529 53 TYR A 53 68 ARG A 68 13.3743 0 1 1 1 1 30 +R 530 53 TYR A 53 80 CYS A 80 6.5643 1 1 1 1 1 211 +R 531 53 TYR A 53 81 SER A 81 7.5160 0 1 0 0 0 10 +R 532 53 TYR A 53 83 LEU A 83 6.1854 1 1 1 0 0 11 +R 533 53 TYR A 53 84 LEU A 84 6.6054 1 1 1 1 1 22 +R 534 54 GLY A 54 36 SER A 36 6.7929 1 1 0 0 0 9 +R 535 54 GLY A 54 39 ASN A 39 7.0228 0 1 0 0 0 5 +R 536 54 GLY A 54 40 THR A 40 4.5843 1 1 0 0 0 102 +R 537 54 GLY A 54 42 ALA A 42 5.0278 1 1 1 1 1 51 +R 538 54 GLY A 54 53 TYR A 53 3.8089 1 1 0 0 0 353 +R 539 54 GLY A 54 55 ILE A 55 3.7039 1 1 1 1 1 356 +R 540 54 GLY A 54 56 LEU A 56 5.3851 1 1 0 0 0 1 +R 541 54 GLY A 54 57 GLN A 57 4.9429 1 1 1 1 1 146 +R 542 54 GLY A 54 83 LEU A 83 5.3232 1 1 0 0 0 41 +R 543 54 GLY A 54 84 LEU A 84 4.8428 1 1 0 0 0 4 +R 544 55 ILE A 55 3 PHE A 3 9.3473 1 1 1 1 1 98 +R 545 55 ILE A 55 8 LEU A 8 10.0426 1 1 1 1 1 62 +R 546 55 ILE A 55 12 MET A 12 11.3010 0 1 1 1 1 2 +R 547 55 ILE A 55 32 ALA A 32 5.5963 1 1 1 1 1 91 +R 548 55 ILE A 55 35 GLU A 35 6.7296 1 1 0 0 0 1 +R 549 55 ILE A 55 36 SER A 36 5.1236 1 1 1 1 1 166 +R 550 55 ILE A 55 38 PHE A 38 5.7406 1 1 0 0 0 112 +R 551 55 ILE A 55 39 ASN A 39 5.6995 1 1 1 1 1 2 +R 552 55 ILE A 55 40 THR A 40 4.5521 1 1 1 1 1 24 +R 553 55 ILE A 55 54 GLY A 54 3.7039 1 1 0 0 0 341 +R 554 55 ILE A 55 56 LEU A 56 3.7519 1 1 1 1 1 367 +R 555 55 ILE A 55 57 GLN A 57 5.6235 1 0 0 0 0 0 +R 556 55 ILE A 55 88 ILE A 88 8.0660 1 1 1 1 1 37 +R 557 55 ILE A 55 91 SER A 91 7.4339 1 1 0 0 0 118 +R 558 56 LEU A 56 12 MET A 12 11.5983 1 1 1 1 1 79 +R 559 56 LEU A 56 28 TRP A 28 8.7724 0 1 1 0 0 19 +R 560 56 LEU A 56 31 ALA A 31 7.1209 1 1 1 1 1 70 +R 561 56 LEU A 56 32 ALA A 32 5.4440 1 1 1 0 0 114 +R 562 56 LEU A 56 35 GLU A 35 5.8960 1 1 0 0 0 1 +R 563 56 LEU A 56 54 GLY A 54 5.3851 1 1 0 0 0 3 +R 564 56 LEU A 56 55 ILE A 55 3.7519 1 1 1 0 0 429 +R 565 56 LEU A 56 57 GLN A 57 3.7252 1 1 1 1 1 337 +R 566 56 LEU A 56 58 ILE A 58 5.6664 1 1 1 1 1 37 +R 567 56 LEU A 56 91 SER A 91 6.9590 0 1 0 0 0 32 +R 568 56 LEU A 56 92 VAL A 92 8.3697 0 1 0 0 0 1 +R 569 56 LEU A 56 95 ALA A 95 7.7189 1 1 1 1 1 140 +R 570 56 LEU A 56 108 TRP A 108 8.2153 1 1 1 1 1 203 +R 571 57 GLN A 57 35 GLU A 35 6.0016 1 1 0 0 0 175 +R 572 57 GLN A 57 36 SER A 36 6.6652 1 0 0 0 0 0 +R 573 57 GLN A 57 42 ALA A 42 7.3752 1 1 1 1 1 142 +R 574 57 GLN A 57 43 THR A 43 7.1223 1 0 0 0 0 0 +R 575 57 GLN A 57 44 ASN A 44 7.9104 1 1 1 1 1 163 +R 576 57 GLN A 57 52 ASP A 52 4.5222 1 1 1 0 0 120 +R 577 57 GLN A 57 53 TYR A 53 4.4524 1 1 0 0 0 5 +R 578 57 GLN A 57 54 GLY A 54 4.9429 1 1 1 1 1 124 +R 579 57 GLN A 57 55 ILE A 55 5.6235 1 0 0 0 0 0 +R 580 57 GLN A 57 56 LEU A 56 3.7252 1 1 0 0 0 391 +R 581 57 GLN A 57 58 ILE A 58 3.8369 1 1 1 1 1 351 +R 582 57 GLN A 57 59 ASN A 59 6.4000 1 1 1 1 1 19 +R 583 57 GLN A 57 108 TRP A 108 8.2910 0 1 1 1 1 33 +R 584 58 ILE A 58 52 ASP A 52 4.9171 1 1 0 0 0 1 +R 585 58 ILE A 58 53 TYR A 53 5.1266 1 1 1 1 1 125 +R 586 58 ILE A 58 56 LEU A 56 5.6664 1 1 1 0 0 50 +R 587 58 ILE A 58 57 GLN A 57 3.8369 1 1 0 0 0 340 +R 588 58 ILE A 58 59 ASN A 59 3.7920 1 1 1 1 1 375 +R 589 58 ILE A 58 63 TRP A 63 6.7289 1 1 1 1 1 142 +R 590 58 ILE A 58 83 LEU A 83 7.8716 1 1 1 1 1 62 +R 591 58 ILE A 58 91 SER A 91 7.7587 1 1 0 0 0 183 +R 592 58 ILE A 58 94 CYS A 94 8.1513 1 1 1 1 1 28 +R 593 58 ILE A 58 95 ALA A 95 7.7436 1 1 0 0 0 9 +R 594 58 ILE A 58 98 ILE A 98 8.9872 1 1 1 1 1 96 +R 595 59 ASN A 59 46 ASN A 46 9.1269 1 1 1 1 1 18 +R 596 59 ASN A 59 48 ASP A 48 10.9299 0 1 1 1 1 7 +R 597 59 ASN A 59 50 SER A 50 6.7524 1 1 1 1 1 134 +R 598 59 ASN A 59 51 THR A 51 5.7402 1 0 0 0 0 0 +R 599 59 ASN A 59 52 ASP A 52 4.3832 1 1 1 1 1 125 +R 600 59 ASN A 59 57 GLN A 57 6.4000 1 1 0 0 0 7 +R 601 59 ASN A 59 58 ILE A 58 3.7920 1 1 0 0 0 353 +R 602 59 ASN A 59 60 SER A 60 3.8442 1 1 1 1 1 327 +R 603 59 ASN A 59 61 ARG A 61 5.5522 1 1 1 1 1 218 +R 604 59 ASN A 59 62 TRP A 62 6.1912 1 1 1 1 1 30 +R 605 59 ASN A 59 63 TRP A 63 5.8889 1 1 1 1 1 200 +R 606 60 SER A 60 50 SER A 50 5.4691 1 0 0 0 0 0 +R 607 60 SER A 60 51 THR A 51 5.4996 1 1 1 1 1 120 +R 608 60 SER A 60 53 TYR A 53 7.7842 1 0 0 0 0 0 +R 609 60 SER A 60 59 ASN A 59 3.8442 1 1 0 0 0 339 +R 610 60 SER A 60 61 ARG A 61 3.8908 1 1 1 1 1 283 +R 611 60 SER A 60 62 TRP A 62 5.5049 1 0 0 0 0 0 +R 612 60 SER A 60 64 CYS A 64 5.0013 1 1 0 0 0 31 +R 613 60 SER A 60 66 ASP A 66 6.3315 1 1 0 0 0 125 +R 614 60 SER A 60 69 THR A 69 6.5717 1 1 1 1 1 105 +R 615 60 SER A 60 72 SER A 72 6.4249 1 1 1 1 1 206 +R 616 60 SER A 60 80 CYS A 80 6.8143 1 1 0 0 0 32 +R 617 61 ARG A 61 48 ASP A 48 8.7820 1 1 1 1 1 281 +R 618 61 ARG A 61 50 SER A 50 5.5177 1 1 0 0 0 4 +R 619 61 ARG A 61 59 ASN A 59 5.5522 1 1 1 0 0 70 +R 620 61 ARG A 61 60 SER A 60 3.8908 1 1 1 0 0 362 +R 621 61 ARG A 61 62 TRP A 62 3.8101 1 1 1 1 1 481 +R 622 61 ARG A 61 69 THR A 69 6.2823 1 1 0 0 0 92 +R 623 61 ARG A 61 70 PRO A 70 8.0292 1 1 1 1 1 167 +R 624 61 ARG A 61 71 GLY A 71 7.0231 0 1 0 0 0 17 +R 625 61 ARG A 61 72 SER A 72 4.5693 1 1 0 0 0 14 +R 626 61 ARG A 61 73 ARG A 73 6.4875 1 1 1 1 1 130 +R 627 62 TRP A 62 59 ASN A 59 6.1912 1 1 1 0 0 51 +R 628 62 TRP A 62 60 SER A 60 5.5049 1 0 0 0 0 0 +R 629 62 TRP A 62 61 ARG A 61 3.8101 1 1 1 1 1 531 +R 630 62 TRP A 62 63 TRP A 63 3.7646 1 1 1 0 0 426 +R 631 62 TRP A 62 64 CYS A 64 6.3048 1 1 0 0 0 3 +R 632 62 TRP A 62 73 ARG A 73 4.7823 1 1 1 0 0 187 +R 633 62 TRP A 62 74 ASN A 74 5.5079 1 1 1 1 1 11 +R 634 62 TRP A 62 75 LEU A 75 5.9402 1 1 1 1 1 204 +R 635 63 TRP A 63 58 ILE A 58 6.7289 1 1 1 1 1 89 +R 636 63 TRP A 63 59 ASN A 59 5.8889 1 1 0 0 0 69 +R 637 63 TRP A 63 62 TRP A 62 3.7646 1 1 1 0 0 481 +R 638 63 TRP A 63 64 CYS A 64 3.7610 1 1 1 0 0 343 +R 639 63 TRP A 63 74 ASN A 74 4.6495 1 0 0 0 0 0 +R 640 63 TRP A 63 75 LEU A 75 4.5592 1 1 1 1 1 117 +R 641 63 TRP A 63 76 CYS A 76 5.1313 1 1 1 1 1 169 +R 642 63 TRP A 63 78 ILE A 78 7.9100 1 0 0 0 0 0 +R 643 63 TRP A 63 94 CYS A 94 7.4243 1 1 0 0 0 1 +R 644 63 TRP A 63 97 LYS A 97 9.0609 1 1 1 1 1 24 +R 645 63 TRP A 63 98 ILE A 98 8.1327 1 1 1 1 1 261 +R 646 63 TRP A 63 101 ASP A 101 11.5849 1 1 0 0 0 144 +R 647 63 TRP A 63 107 ALA A 107 11.8922 0 1 1 1 1 4 +R 648 64 CYS A 64 53 TYR A 53 9.1195 1 1 0 0 0 10 +R 649 64 CYS A 64 59 ASN A 59 6.9688 0 1 0 0 0 4 +R 650 64 CYS A 64 60 SER A 60 5.0013 1 1 0 0 0 167 +R 651 64 CYS A 64 62 TRP A 62 6.3048 1 1 0 0 0 3 +R 652 64 CYS A 64 63 TRP A 63 3.7610 1 1 0 0 0 385 +R 653 64 CYS A 64 65 ASN A 65 3.7533 1 1 1 1 1 339 +R 654 64 CYS A 64 72 SER A 72 7.6035 1 1 1 1 1 5 +R 655 64 CYS A 64 74 ASN A 74 4.3585 1 1 0 0 0 24 +R 656 64 CYS A 64 78 ILE A 78 5.2721 1 1 1 0 0 52 +R 657 64 CYS A 64 79 PRO A 79 5.5062 1 0 0 0 0 0 +R 658 64 CYS A 64 80 CYS A 80 4.9610 1 1 0 0 0 244 +R 659 64 CYS A 64 83 LEU A 83 8.6424 1 1 1 1 1 94 +R 660 65 ASN A 65 64 CYS A 64 3.7533 1 1 0 0 0 356 +R 661 65 ASN A 65 66 ASP A 66 3.8054 1 1 1 1 1 333 +R 662 65 ASN A 65 67 GLY A 67 5.7673 1 1 1 1 1 159 +R 663 65 ASN A 65 72 SER A 72 6.7196 0 1 1 1 1 61 +R 664 65 ASN A 65 74 ASN A 74 5.3596 1 1 1 0 0 121 +R 665 65 ASN A 65 78 ILE A 78 6.2178 1 1 1 1 1 14 +R 666 65 ASN A 65 79 PRO A 79 4.7112 1 1 1 0 0 57 +R 667 65 ASN A 65 80 CYS A 80 5.3811 1 1 1 1 1 88 +R 668 66 ASP A 66 51 THR A 51 8.3256 1 1 0 0 0 7 +R 669 66 ASP A 66 53 TYR A 53 9.7084 1 1 1 1 1 176 +R 670 66 ASP A 66 60 SER A 60 6.3315 1 1 1 1 1 36 +R 671 66 ASP A 66 65 ASN A 65 3.8054 1 1 0 0 0 362 +R 672 66 ASP A 66 67 GLY A 67 3.8249 1 1 1 1 1 319 +R 673 66 ASP A 66 68 ARG A 68 5.5275 1 1 1 0 0 127 +R 674 66 ASP A 66 69 THR A 69 6.6481 1 1 1 1 1 194 +R 675 66 ASP A 66 79 PRO A 79 5.9021 0 1 0 0 0 3 +R 676 66 ASP A 66 80 CYS A 80 5.2749 1 1 1 1 1 42 +R 677 66 ASP A 66 81 SER A 81 7.3090 0 1 0 0 0 5 +R 678 67 GLY A 67 65 ASN A 65 5.7673 1 1 1 1 1 97 +R 679 67 GLY A 67 66 ASP A 66 3.8249 1 1 1 0 0 376 +R 680 67 GLY A 67 68 ARG A 68 3.7098 1 1 1 1 1 349 +R 681 67 GLY A 67 69 THR A 69 6.0387 1 1 0 0 0 3 +R 682 68 ARG A 68 45 ARG A 45 11.3353 1 1 0 0 0 270 +R 683 68 ARG A 68 49 GLY A 49 8.1773 0 1 0 0 0 24 +R 684 68 ARG A 68 51 THR A 51 9.1481 1 1 1 1 1 136 +R 685 68 ARG A 68 53 TYR A 53 13.3743 0 1 1 1 1 18 +R 686 68 ARG A 68 66 ASP A 66 5.5275 1 1 1 0 0 78 +R 687 68 ARG A 68 67 GLY A 67 3.7098 1 1 0 0 0 397 +R 688 68 ARG A 68 69 THR A 69 3.8098 1 1 1 1 1 345 +R 689 68 ARG A 68 70 PRO A 70 6.1627 1 1 0 0 0 79 +R 690 69 THR A 69 49 GLY A 49 6.4717 0 1 1 1 1 9 +R 691 69 THR A 69 50 SER A 50 5.5332 1 1 0 0 0 60 +R 692 69 THR A 69 60 SER A 60 6.5717 1 1 1 0 0 149 +R 693 69 THR A 69 61 ARG A 61 6.2823 1 1 0 0 0 127 +R 694 69 THR A 69 66 ASP A 66 6.6481 1 1 1 1 1 149 +R 695 69 THR A 69 67 GLY A 67 6.0387 1 0 0 0 0 0 +R 696 69 THR A 69 68 ARG A 68 3.8098 1 1 1 0 0 357 +R 697 69 THR A 69 70 PRO A 70 3.8378 1 1 0 0 0 323 +R 698 69 THR A 69 71 GLY A 71 6.1353 1 1 1 1 1 1 +R 699 69 THR A 69 72 SER A 72 5.4835 1 1 1 1 1 196 +R 700 70 PRO A 70 49 GLY A 49 8.6350 0 1 0 0 0 17 +R 701 70 PRO A 70 61 ARG A 61 8.0292 1 1 1 1 1 96 +R 702 70 PRO A 70 68 ARG A 68 6.1627 1 1 0 0 0 50 +R 703 70 PRO A 70 69 THR A 69 3.8378 1 1 1 0 0 416 +R 704 70 PRO A 70 71 GLY A 71 3.7037 1 1 1 0 0 364 +R 705 70 PRO A 70 72 SER A 72 5.5397 1 0 0 0 0 0 +R 706 71 GLY A 71 61 ARG A 61 7.0231 0 1 1 0 0 65 +R 707 71 GLY A 71 69 THR A 69 6.1353 1 1 1 1 1 1 +R 708 71 GLY A 71 70 PRO A 70 3.7037 1 1 0 0 0 367 +R 709 71 GLY A 71 72 SER A 72 3.7913 1 1 1 1 1 371 +R 710 71 GLY A 71 73 ARG A 73 6.3954 1 1 1 0 0 70 +R 711 72 SER A 72 60 SER A 60 6.4249 1 1 1 1 1 125 +R 712 72 SER A 72 61 ARG A 61 4.5693 1 1 0 0 0 31 +R 713 72 SER A 72 64 CYS A 64 7.6035 1 1 1 1 1 93 +R 714 72 SER A 72 65 ASN A 65 6.7196 0 1 0 0 0 44 +R 715 72 SER A 72 69 THR A 69 5.4835 1 1 1 1 1 95 +R 716 72 SER A 72 70 PRO A 70 5.5397 1 0 0 0 0 0 +R 717 72 SER A 72 71 GLY A 71 3.7913 1 1 1 0 0 376 +R 718 72 SER A 72 73 ARG A 73 3.8449 1 1 1 1 1 355 +R 719 72 SER A 72 74 ASN A 74 5.9277 1 1 1 1 1 24 +R 720 73 ARG A 73 61 ARG A 61 6.4875 1 1 1 1 1 13 +R 721 73 ARG A 73 62 TRP A 62 4.7823 1 1 1 0 0 187 +R 722 73 ARG A 73 71 GLY A 71 6.3954 1 1 0 0 0 43 +R 723 73 ARG A 73 72 SER A 72 3.8449 1 1 0 0 0 357 +R 724 73 ARG A 73 74 ASN A 74 3.8190 1 1 1 0 0 388 +R 725 73 ARG A 73 75 LEU A 75 5.6080 1 1 1 0 0 102 +R 726 74 ASN A 74 62 TRP A 62 5.5079 1 1 1 1 1 21 +R 727 74 ASN A 74 63 TRP A 63 4.6495 1 1 0 0 0 12 +R 728 74 ASN A 74 64 CYS A 64 4.3585 1 1 0 0 0 15 +R 729 74 ASN A 74 65 ASN A 65 5.3596 1 1 1 0 0 159 +R 730 74 ASN A 74 72 SER A 72 5.9277 1 1 1 0 0 24 +R 731 74 ASN A 74 73 ARG A 73 3.8190 1 1 0 0 0 374 +R 732 74 ASN A 74 75 LEU A 75 3.7831 1 1 1 1 1 371 +R 733 74 ASN A 74 76 CYS A 76 5.6175 1 0 0 0 0 0 +R 734 74 ASN A 74 77 ASN A 77 5.1976 1 1 1 1 1 156 +R 735 74 ASN A 74 78 ILE A 78 6.8599 1 1 1 1 1 235 +R 736 74 ASN A 74 79 PRO A 79 8.2352 0 1 0 0 0 3 +R 737 75 LEU A 75 62 TRP A 62 5.9402 1 1 1 0 0 128 +R 738 75 LEU A 75 63 TRP A 63 4.5592 1 1 1 1 1 134 +R 739 75 LEU A 75 73 ARG A 73 5.6080 1 1 1 0 0 144 +R 740 75 LEU A 75 74 ASN A 74 3.7831 1 1 0 0 0 349 +R 741 75 LEU A 75 76 CYS A 76 3.8164 1 1 1 1 1 338 +R 742 75 LEU A 75 77 ASN A 77 5.4213 1 1 1 0 0 21 +R 743 75 LEU A 75 97 LYS A 97 8.3701 0 1 1 0 0 65 +R 744 75 LEU A 75 101 ASP A 101 10.9431 0 1 0 0 0 36 +R 745 76 CYS A 76 63 TRP A 63 5.1313 1 1 1 0 0 99 +R 746 76 CYS A 76 74 ASN A 74 5.6175 1 0 0 0 0 0 +R 747 76 CYS A 76 75 LEU A 75 3.8164 1 1 0 0 0 369 +R 748 76 CYS A 76 77 ASN A 77 3.7920 1 1 1 0 0 391 +R 749 76 CYS A 76 78 ILE A 78 5.6591 1 1 1 0 0 45 +R 750 76 CYS A 76 94 CYS A 94 5.4641 1 1 1 1 1 297 +R 751 76 CYS A 76 97 LYS A 97 7.3462 1 1 1 1 1 27 +R 752 77 ASN A 77 74 ASN A 74 5.1976 1 1 1 0 0 102 +R 753 77 ASN A 77 75 LEU A 75 5.4213 1 1 0 0 0 13 +R 754 77 ASN A 77 76 CYS A 76 3.7920 1 1 0 0 0 407 +R 755 77 ASN A 77 78 ILE A 78 3.7096 1 1 1 0 0 368 +R 756 77 ASN A 77 79 PRO A 79 7.0593 0 1 0 0 0 8 +R 757 78 ILE A 78 63 TRP A 63 7.9100 1 0 0 0 0 0 +R 758 78 ILE A 78 64 CYS A 64 5.2721 1 1 1 1 1 22 +R 759 78 ILE A 78 65 ASN A 65 6.2178 1 1 1 1 1 126 +R 760 78 ILE A 78 74 ASN A 74 6.8599 1 1 1 0 0 12 +R 761 78 ILE A 78 76 CYS A 76 5.6591 1 1 1 1 1 132 +R 762 78 ILE A 78 77 ASN A 77 3.7096 1 1 0 0 0 394 +R 763 78 ILE A 78 79 PRO A 79 3.7780 1 1 1 0 0 412 +R 764 78 ILE A 78 80 CYS A 80 6.2029 1 0 0 0 0 0 +R 765 78 ILE A 78 82 ALA A 82 6.8387 1 1 1 1 1 55 +R 766 78 ILE A 78 83 LEU A 83 8.3786 1 1 1 1 1 191 +R 767 78 ILE A 78 90 ALA A 90 8.2888 0 1 1 1 1 47 +R 768 78 ILE A 78 94 CYS A 94 8.8596 1 1 1 1 1 5 +R 769 79 PRO A 79 64 CYS A 64 5.5062 1 0 0 0 0 0 +R 770 79 PRO A 79 65 ASN A 65 4.7112 1 1 1 0 0 79 +R 771 79 PRO A 79 66 ASP A 66 5.9021 0 1 0 0 0 2 +R 772 79 PRO A 79 74 ASN A 74 8.2352 0 1 0 0 0 5 +R 773 79 PRO A 79 77 ASN A 77 7.0593 0 1 0 0 0 8 +R 774 79 PRO A 79 78 ILE A 78 3.7780 1 1 1 1 1 426 +R 775 79 PRO A 79 80 CYS A 80 3.8413 1 1 1 0 0 376 +R 776 79 PRO A 79 81 SER A 81 5.4310 1 1 0 0 0 74 +R 777 79 PRO A 79 82 ALA A 82 5.6534 1 1 1 1 1 143 +R 778 80 CYS A 80 53 TYR A 53 6.5643 1 1 1 1 1 104 +R 779 80 CYS A 80 60 SER A 60 6.8143 1 1 0 0 0 16 +R 780 80 CYS A 80 64 CYS A 64 4.9610 1 1 0 0 0 284 +R 781 80 CYS A 80 65 ASN A 65 5.3811 1 1 1 1 1 52 +R 782 80 CYS A 80 66 ASP A 66 5.2749 1 1 1 1 1 49 +R 783 80 CYS A 80 78 ILE A 78 6.2029 1 0 0 0 0 0 +R 784 80 CYS A 80 79 PRO A 79 3.8413 1 1 0 0 0 340 +R 785 80 CYS A 80 81 SER A 81 3.8305 1 1 1 1 1 326 +R 786 80 CYS A 80 82 ALA A 82 5.3155 1 0 0 0 0 0 +R 787 80 CYS A 80 83 LEU A 83 5.4505 1 1 1 1 1 153 +R 788 81 SER A 81 53 TYR A 53 7.5160 0 1 0 0 0 9 +R 789 81 SER A 81 79 PRO A 79 5.4310 1 1 0 0 0 87 +R 790 81 SER A 81 80 CYS A 80 3.8305 1 1 0 0 0 371 +R 791 81 SER A 81 82 ALA A 82 3.8111 1 1 1 1 1 373 +R 792 81 SER A 81 83 LEU A 83 5.1899 1 0 0 0 0 0 +R 793 81 SER A 81 84 LEU A 84 5.4183 1 1 1 1 1 165 +R 794 81 SER A 81 85 SER A 85 7.5229 0 1 1 1 1 14 +R 795 82 ALA A 82 78 ILE A 78 6.8387 1 1 1 1 1 107 +R 796 82 ALA A 82 79 PRO A 79 5.6534 1 1 1 0 0 101 +R 797 82 ALA A 82 80 CYS A 80 5.3155 1 0 0 0 0 0 +R 798 82 ALA A 82 81 SER A 81 3.8111 1 1 1 0 0 378 +R 799 82 ALA A 82 83 LEU A 83 3.7944 1 1 1 1 1 341 +R 800 82 ALA A 82 84 LEU A 84 5.4609 1 1 1 1 1 13 +R 801 82 ALA A 82 85 SER A 85 5.9325 1 1 0 0 0 115 +R 802 82 ALA A 82 90 ALA A 90 6.7558 1 1 1 0 0 50 +R 803 83 LEU A 83 40 THR A 40 7.4963 0 1 0 0 0 3 +R 804 83 LEU A 83 53 TYR A 53 6.1854 1 1 1 1 1 30 +R 805 83 LEU A 83 54 GLY A 54 5.3232 1 1 0 0 0 93 +R 806 83 LEU A 83 55 ILE A 55 7.8149 0 1 1 1 1 1 +R 807 83 LEU A 83 58 ILE A 58 7.8716 1 1 1 1 1 103 +R 808 83 LEU A 83 64 CYS A 64 8.6424 1 1 1 1 1 170 +R 809 83 LEU A 83 78 ILE A 78 8.3786 1 1 1 1 1 102 +R 810 83 LEU A 83 80 CYS A 80 5.4505 1 1 0 0 0 36 +R 811 83 LEU A 83 81 SER A 81 5.1899 1 0 0 0 0 0 +R 812 83 LEU A 83 82 ALA A 82 3.7944 1 1 0 0 0 371 +R 813 83 LEU A 83 84 LEU A 84 3.8682 1 1 1 1 1 309 +R 814 83 LEU A 83 85 SER A 85 5.7541 1 1 1 1 1 4 +R 815 83 LEU A 83 90 ALA A 90 6.0317 1 1 0 0 0 2 +R 816 83 LEU A 83 91 SER A 91 5.2891 1 1 1 0 0 193 +R 817 83 LEU A 83 94 CYS A 94 8.8633 1 1 1 1 1 3 +R 818 84 LEU A 84 40 THR A 40 5.0346 1 1 1 1 1 152 +R 819 84 LEU A 84 41 GLN A 41 4.8606 1 1 1 0 0 101 +R 820 84 LEU A 84 42 ALA A 42 7.3563 1 1 0 0 0 30 +R 821 84 LEU A 84 43 THR A 43 8.5599 1 1 1 1 1 95 +R 822 84 LEU A 84 53 TYR A 53 6.6054 1 1 1 1 1 40 +R 823 84 LEU A 84 54 GLY A 54 4.8428 1 1 0 0 0 115 +R 824 84 LEU A 84 80 CYS A 80 7.5698 0 1 0 0 0 15 +R 825 84 LEU A 84 81 SER A 81 5.4183 1 1 0 0 0 91 +R 826 84 LEU A 84 82 ALA A 82 5.4609 1 0 0 0 0 0 +R 827 84 LEU A 84 83 LEU A 83 3.8682 1 1 0 0 0 366 +R 828 84 LEU A 84 85 SER A 85 3.7737 1 1 1 1 1 356 +R 829 84 LEU A 84 86 SER A 86 6.7769 0 1 1 1 1 3 +R 830 85 SER A 85 40 THR A 40 6.2303 1 1 0 0 0 75 +R 831 85 SER A 85 81 SER A 81 7.5229 0 1 1 1 1 13 +R 832 85 SER A 85 82 ALA A 82 5.9325 1 1 0 0 0 73 +R 833 85 SER A 85 83 LEU A 83 5.7541 1 1 0 0 0 1 +R 834 85 SER A 85 84 LEU A 84 3.7737 1 1 0 0 0 376 +R 835 85 SER A 85 86 SER A 86 3.8390 1 1 1 1 1 381 +R 836 85 SER A 85 87 ASP A 87 5.2323 1 1 1 1 1 169 +R 837 86 SER A 86 1 LYS A 1 5.1894 1 1 1 0 0 208 +R 838 86 SER A 86 3 PHE A 3 8.8941 1 1 0 0 0 115 +R 839 86 SER A 86 40 THR A 40 6.2290 1 0 0 0 0 0 +R 840 86 SER A 86 84 LEU A 84 6.7769 0 1 1 1 1 2 +R 841 86 SER A 86 85 SER A 85 3.8390 1 1 1 1 1 348 +R 842 86 SER A 86 87 ASP A 87 3.8507 1 1 1 1 1 342 +R 843 86 SER A 86 88 ILE A 88 6.0595 1 1 1 1 1 25 +R 844 87 ASP A 87 3 PHE A 3 10.7648 0 1 0 0 0 1 +R 845 87 ASP A 87 15 HIS A 15 10.7991 0 1 1 1 1 22 +R 846 87 ASP A 87 85 SER A 85 5.2323 1 1 0 0 0 134 +R 847 87 ASP A 87 86 SER A 86 3.8507 1 1 0 0 0 361 +R 848 87 ASP A 87 88 ILE A 88 3.8129 1 1 1 1 1 371 +R 849 87 ASP A 87 89 THR A 89 5.6671 1 1 1 1 1 234 +R 850 87 ASP A 87 90 ALA A 90 7.7602 0 1 1 1 1 9 +R 851 88 ILE A 88 3 PHE A 3 10.4372 1 1 1 1 1 143 +R 852 88 ILE A 88 8 LEU A 8 9.1166 1 0 0 0 0 0 +R 853 88 ILE A 88 11 ALA A 11 7.9512 1 1 1 1 1 162 +R 854 88 ILE A 88 12 MET A 12 8.1191 1 1 1 1 1 35 +R 855 88 ILE A 88 15 HIS A 15 8.6713 1 1 1 0 0 35 +R 856 88 ILE A 88 40 THR A 40 7.7607 1 1 1 1 1 47 +R 857 88 ILE A 88 55 ILE A 55 8.0660 1 1 1 1 1 35 +R 858 88 ILE A 88 86 SER A 86 6.0595 1 1 0 0 0 4 +R 859 88 ILE A 88 87 ASP A 87 3.8129 1 1 1 1 1 353 +R 860 88 ILE A 88 89 THR A 89 3.7790 1 1 1 1 1 372 +R 861 88 ILE A 88 90 ALA A 90 5.7738 1 1 0 0 0 1 +R 862 88 ILE A 88 91 SER A 91 5.4216 1 1 1 1 1 23 +R 863 88 ILE A 88 92 VAL A 92 6.1853 1 1 1 1 1 212 +R 864 89 THR A 89 14 ARG A 14 10.0339 0 1 1 1 1 3 +R 865 89 THR A 89 15 HIS A 15 7.1554 1 1 1 1 1 149 +R 866 89 THR A 89 87 ASP A 87 5.6671 1 1 1 1 1 158 +R 867 89 THR A 89 88 ILE A 88 3.7790 1 1 0 0 0 335 +R 868 89 THR A 89 90 ALA A 90 3.8512 1 1 1 1 1 372 +R 869 89 THR A 89 91 SER A 91 5.5409 1 0 0 0 0 0 +R 870 89 THR A 89 92 VAL A 92 5.2314 1 0 0 0 0 0 +R 871 89 THR A 89 93 ASN A 93 6.2336 1 1 1 1 1 199 +R 872 90 ALA A 90 78 ILE A 78 8.2888 0 1 1 1 1 45 +R 873 90 ALA A 90 82 ALA A 82 6.7558 1 1 1 0 0 158 +R 874 90 ALA A 90 83 LEU A 83 6.0317 1 1 1 1 1 27 +R 875 90 ALA A 90 87 ASP A 87 7.7602 0 1 1 0 0 4 +R 876 90 ALA A 90 88 ILE A 88 5.7738 1 0 0 0 0 0 +R 877 90 ALA A 90 89 THR A 89 3.8512 1 1 1 0 0 373 +R 878 90 ALA A 90 91 SER A 91 3.8404 1 1 1 1 1 356 +R 879 90 ALA A 90 92 VAL A 92 5.4287 1 0 0 0 0 0 +R 880 90 ALA A 90 93 ASN A 93 5.1567 1 1 0 0 0 28 +R 881 90 ALA A 90 94 CYS A 94 6.0715 1 1 1 1 1 133 +R 882 91 SER A 91 55 ILE A 55 7.4339 1 1 1 0 0 119 +R 883 91 SER A 91 58 ILE A 58 7.7587 1 1 0 0 0 14 +R 884 91 SER A 91 83 LEU A 83 5.2891 1 1 1 1 1 220 +R 885 91 SER A 91 88 ILE A 88 5.4216 1 1 0 0 0 37 +R 886 91 SER A 91 89 THR A 89 5.5409 1 0 0 0 0 0 +R 887 91 SER A 91 90 ALA A 90 3.8404 1 1 0 0 0 349 +R 888 91 SER A 91 92 VAL A 92 3.7489 1 1 1 1 1 342 +R 889 91 SER A 91 93 ASN A 93 5.6148 1 0 0 0 0 0 +R 890 91 SER A 91 94 CYS A 94 5.2309 1 0 0 0 0 0 +R 891 91 SER A 91 95 ALA A 95 5.9715 1 1 1 1 1 161 +R 892 92 VAL A 92 12 MET A 12 7.4759 0 1 1 1 1 3 +R 893 92 VAL A 92 15 HIS A 15 7.1674 1 1 1 1 1 167 +R 894 92 VAL A 92 17 LEU A 17 7.6268 1 1 1 1 1 98 +R 895 92 VAL A 92 56 LEU A 56 8.3697 0 1 1 1 1 3 +R 896 92 VAL A 92 88 ILE A 88 6.1853 1 1 1 1 1 201 +R 897 92 VAL A 92 89 THR A 89 5.2314 1 1 0 0 0 9 +R 898 92 VAL A 92 90 ALA A 90 5.4287 1 0 0 0 0 0 +R 899 92 VAL A 92 91 SER A 91 3.7489 1 1 0 0 0 368 +R 900 92 VAL A 92 93 ASN A 93 3.8908 1 1 1 0 0 322 +R 901 92 VAL A 92 94 CYS A 94 5.4376 1 0 0 0 0 0 +R 902 92 VAL A 92 95 ALA A 95 4.9484 1 1 0 0 0 11 +R 903 92 VAL A 92 96 LYS A 96 6.2030 1 1 1 1 1 187 +R 904 93 ASN A 93 15 HIS A 15 8.5240 0 1 1 0 0 4 +R 905 93 ASN A 93 89 THR A 89 6.2336 1 1 1 0 0 178 +R 906 93 ASN A 93 90 ALA A 90 5.1567 1 1 1 0 0 29 +R 907 93 ASN A 93 91 SER A 91 5.6148 1 0 0 0 0 0 +R 908 93 ASN A 93 92 VAL A 92 3.8908 1 1 0 0 0 349 +R 909 93 ASN A 93 94 CYS A 94 3.7884 1 1 1 0 0 357 +R 910 93 ASN A 93 95 ALA A 95 5.4444 1 0 0 0 0 0 +R 911 93 ASN A 93 96 LYS A 96 5.2091 1 1 1 0 0 183 +R 912 93 ASN A 93 97 LYS A 97 6.7656 1 1 1 1 1 82 +R 913 94 CYS A 94 58 ILE A 58 8.1513 1 1 1 1 1 144 +R 914 94 CYS A 94 63 TRP A 63 7.4243 1 1 0 0 0 1 +R 915 94 CYS A 94 76 CYS A 76 5.4641 1 1 1 1 1 234 +R 916 94 CYS A 94 78 ILE A 78 8.8596 1 1 1 1 1 9 +R 917 94 CYS A 94 83 LEU A 83 8.8633 1 0 0 0 0 0 +R 918 94 CYS A 94 90 ALA A 90 6.0715 1 1 1 0 0 76 +R 919 94 CYS A 94 91 SER A 91 5.2309 1 1 0 0 0 11 +R 920 94 CYS A 94 92 VAL A 92 5.4376 1 0 0 0 0 0 +R 921 94 CYS A 94 93 ASN A 93 3.7884 1 1 0 0 0 346 +R 922 94 CYS A 94 95 ALA A 95 3.8019 1 1 1 1 1 349 +R 923 94 CYS A 94 96 LYS A 96 5.3813 1 0 0 0 0 0 +R 924 94 CYS A 94 97 LYS A 97 5.2610 1 1 1 1 1 70 +R 925 94 CYS A 94 98 ILE A 98 6.4204 1 1 1 1 1 63 +R 926 95 ALA A 95 28 TRP A 28 9.8227 1 1 1 1 1 23 +R 927 95 ALA A 95 56 LEU A 56 7.7189 1 1 1 1 1 73 +R 928 95 ALA A 95 58 ILE A 58 7.7436 1 0 0 0 0 0 +R 929 95 ALA A 95 91 SER A 91 5.9715 1 1 1 0 0 81 +R 930 95 ALA A 95 92 VAL A 92 4.9484 1 1 0 0 0 18 +R 931 95 ALA A 95 93 ASN A 93 5.4444 1 0 0 0 0 0 +R 932 95 ALA A 95 94 CYS A 94 3.8019 1 1 0 0 0 362 +R 933 95 ALA A 95 96 LYS A 96 3.7722 1 1 1 1 1 324 +R 934 95 ALA A 95 97 LYS A 97 5.3622 1 0 0 0 0 0 +R 935 95 ALA A 95 98 ILE A 98 4.9201 1 1 0 0 0 11 +R 936 95 ALA A 95 99 VAL A 99 6.0948 1 1 1 1 1 164 +R 937 95 ALA A 95 108 TRP A 108 10.0572 1 1 1 1 1 115 +R 938 96 LYS A 96 15 HIS A 15 10.3010 1 1 1 1 1 172 +R 939 96 LYS A 96 16 GLY A 16 9.2491 1 1 0 0 0 33 +R 940 96 LYS A 96 17 LEU A 17 7.9140 1 1 1 1 1 25 +R 941 96 LYS A 96 20 TYR A 20 7.7283 1 1 1 1 1 198 +R 942 96 LYS A 96 92 VAL A 92 6.2030 1 1 1 0 0 54 +R 943 96 LYS A 96 93 ASN A 93 5.2091 1 1 0 0 0 108 +R 944 96 LYS A 96 94 CYS A 94 5.3813 1 0 0 0 0 0 +R 945 96 LYS A 96 95 ALA A 95 3.7722 1 1 0 0 0 346 +R 946 96 LYS A 96 97 LYS A 97 3.8989 1 1 1 1 1 346 +R 947 96 LYS A 96 98 ILE A 98 5.4629 1 0 0 0 0 0 +R 948 96 LYS A 96 99 VAL A 99 5.3592 1 1 0 0 0 2 +R 949 96 LYS A 96 100 SER A 100 6.2176 1 1 1 1 1 160 +R 950 97 LYS A 97 63 TRP A 63 9.0609 1 1 1 1 1 21 +R 951 97 LYS A 97 75 LEU A 75 8.3701 0 1 0 0 0 51 +R 952 97 LYS A 97 76 CYS A 76 7.3462 1 1 1 1 1 83 +R 953 97 LYS A 97 93 ASN A 93 6.7656 1 1 0 0 0 44 +R 954 97 LYS A 97 94 CYS A 94 5.2610 1 1 0 0 0 31 +R 955 97 LYS A 97 95 ALA A 95 5.3622 1 0 0 0 0 0 +R 956 97 LYS A 97 96 LYS A 96 3.8989 1 1 0 0 0 339 +R 957 97 LYS A 97 98 ILE A 98 3.7983 1 1 1 0 0 374 +R 958 97 LYS A 97 99 VAL A 99 5.7111 1 0 0 0 0 0 +R 959 97 LYS A 97 100 SER A 100 5.2541 1 1 1 1 1 84 +R 960 97 LYS A 97 101 ASP A 101 6.4431 1 1 1 1 1 69 +R 961 98 ILE A 98 58 ILE A 58 8.9872 1 1 1 1 1 184 +R 962 98 ILE A 98 63 TRP A 63 8.1327 1 1 1 1 1 169 +R 963 98 ILE A 98 94 CYS A 94 6.4204 1 1 0 0 0 44 +R 964 98 ILE A 98 95 ALA A 95 4.9201 1 1 0 0 0 12 +R 965 98 ILE A 98 96 LYS A 96 5.4629 1 0 0 0 0 0 +R 966 98 ILE A 98 97 LYS A 97 3.7983 1 1 0 0 0 354 +R 967 98 ILE A 98 99 VAL A 99 3.8242 1 1 1 1 1 332 +R 968 98 ILE A 98 100 SER A 100 5.4112 1 0 0 0 0 0 +R 969 98 ILE A 98 101 ASP A 101 5.2299 1 1 0 0 0 143 +R 970 98 ILE A 98 104 GLY A 104 7.3510 0 1 0 0 0 10 +R 971 98 ILE A 98 107 ALA A 107 7.4522 1 1 1 1 1 145 +R 972 98 ILE A 98 108 TRP A 108 9.5294 1 1 1 1 1 25 +R 973 99 VAL A 99 20 TYR A 20 8.7657 1 1 1 1 1 115 +R 974 99 VAL A 99 21 ARG A 21 7.5366 1 1 1 0 0 25 +R 975 99 VAL A 99 23 TYR A 23 9.4052 1 1 1 1 1 105 +R 976 99 VAL A 99 28 TRP A 28 10.7709 1 1 1 1 1 28 +R 977 99 VAL A 99 95 ALA A 95 6.0948 1 1 1 0 0 86 +R 978 99 VAL A 99 96 LYS A 96 5.3592 1 1 0 0 0 29 +R 979 99 VAL A 99 97 LYS A 97 5.7111 1 0 0 0 0 0 +R 980 99 VAL A 99 98 ILE A 98 3.8242 1 1 0 0 0 345 +R 981 99 VAL A 99 100 SER A 100 3.8421 1 1 1 0 0 356 +R 982 99 VAL A 99 101 ASP A 101 5.3917 1 0 0 0 0 0 +R 983 99 VAL A 99 102 GLY A 102 7.0039 0 1 1 1 1 1 +R 984 99 VAL A 99 104 GLY A 104 4.3408 1 1 0 0 0 177 +R 985 99 VAL A 99 105 MET A 105 5.6156 1 1 1 1 1 46 +R 986 99 VAL A 99 108 TRP A 108 9.1731 1 1 1 1 1 5 +R 987 100 SER A 100 20 TYR A 20 9.2326 1 1 1 1 1 33 +R 988 100 SER A 100 21 ARG A 21 7.2028 1 1 1 1 1 249 +R 989 100 SER A 100 96 LYS A 96 6.2176 1 1 1 1 1 119 +R 990 100 SER A 100 97 LYS A 97 5.2541 1 1 0 0 0 48 +R 991 100 SER A 100 98 ILE A 98 5.4112 1 0 0 0 0 0 +R 992 100 SER A 100 99 VAL A 99 3.8421 1 1 0 0 0 357 +R 993 100 SER A 100 101 ASP A 101 3.8203 1 1 1 1 1 316 +R 994 100 SER A 100 102 GLY A 102 5.9600 1 1 1 1 1 50 +R 995 101 ASP A 101 63 TRP A 63 11.5849 1 1 0 0 0 140 +R 996 101 ASP A 101 75 LEU A 75 10.9431 0 1 0 0 0 44 +R 997 101 ASP A 101 97 LYS A 97 6.4431 1 1 0 0 0 37 +R 998 101 ASP A 101 98 ILE A 98 5.2299 1 1 0 0 0 92 +R 999 101 ASP A 101 99 VAL A 99 5.3917 1 0 0 0 0 0 +R 1000 101 ASP A 101 100 SER A 100 3.8203 1 1 0 0 0 347 +R 1001 101 ASP A 101 102 GLY A 102 3.7587 1 1 1 1 1 326 +R 1002 101 ASP A 101 103 ASN A 103 6.3794 1 1 1 1 1 20 +R 1003 102 GLY A 102 99 VAL A 99 7.0039 0 1 0 0 0 1 +R 1004 102 GLY A 102 100 SER A 100 5.9600 1 1 1 1 1 43 +R 1005 102 GLY A 102 101 ASP A 101 3.7587 1 1 0 0 0 409 +R 1006 102 GLY A 102 103 ASN A 103 3.8452 1 1 1 1 1 380 +R 1007 102 GLY A 102 104 GLY A 104 5.4960 1 1 1 1 1 18 +R 1008 103 ASN A 103 23 TYR A 23 12.4992 0 1 0 0 0 1 +R 1009 103 ASN A 103 101 ASP A 101 6.3794 1 1 1 0 0 11 +R 1010 103 ASN A 103 102 GLY A 102 3.8452 1 1 1 1 1 398 +R 1011 103 ASN A 103 104 GLY A 104 3.8263 1 1 1 1 1 340 +R 1012 103 ASN A 103 105 MET A 105 6.4440 1 0 0 0 0 0 +R 1013 103 ASN A 103 106 ASN A 106 5.4867 1 1 1 1 1 242 +R 1014 103 ASN A 103 107 ALA A 107 6.1089 0 1 1 0 0 32 +R 1015 104 GLY A 104 23 TYR A 23 8.8920 1 1 0 0 0 56 +R 1016 104 GLY A 104 99 VAL A 99 4.3408 1 1 1 1 1 132 +R 1017 104 GLY A 104 102 GLY A 102 5.4960 1 1 1 1 1 26 +R 1018 104 GLY A 104 103 ASN A 103 3.8263 1 1 0 0 0 376 +R 1019 104 GLY A 104 105 MET A 105 3.8395 1 1 1 1 1 367 +R 1020 104 GLY A 104 106 ASN A 106 5.3817 1 1 1 1 1 5 +R 1021 104 GLY A 104 107 ALA A 107 6.2555 1 1 1 0 0 94 +R 1022 105 MET A 105 23 TYR A 23 8.1535 1 1 1 1 1 178 +R 1023 105 MET A 105 27 ASN A 27 8.5492 1 1 0 0 0 66 +R 1024 105 MET A 105 28 TRP A 28 8.7636 1 1 1 1 1 65 +R 1025 105 MET A 105 31 ALA A 31 8.7729 1 1 1 1 1 99 +R 1026 105 MET A 105 99 VAL A 99 5.6156 1 1 1 1 1 57 +R 1027 105 MET A 105 103 ASN A 103 6.4440 1 0 0 0 0 0 +R 1028 105 MET A 105 104 GLY A 104 3.8395 1 1 0 0 0 343 +R 1029 105 MET A 105 106 ASN A 106 3.7700 1 1 1 1 1 321 +R 1030 105 MET A 105 107 ALA A 107 5.0282 1 1 0 0 0 4 +R 1031 105 MET A 105 108 TRP A 108 5.6343 1 1 1 1 1 148 +R 1032 105 MET A 105 111 TRP A 111 6.7413 1 1 1 1 1 195 +R 1033 106 ASN A 106 23 TYR A 23 11.3626 0 1 1 1 1 22 +R 1034 106 ASN A 106 103 ASN A 103 5.4867 1 1 1 1 1 175 +R 1035 106 ASN A 106 104 GLY A 104 5.3817 1 0 0 0 0 0 +R 1036 106 ASN A 106 105 MET A 105 3.7700 1 1 0 0 0 357 +R 1037 106 ASN A 106 107 ALA A 107 3.8144 1 1 1 1 1 348 +R 1038 106 ASN A 106 108 TRP A 108 5.0992 1 1 1 1 1 12 +R 1039 106 ASN A 106 111 TRP A 111 6.6687 1 1 0 0 0 56 +R 1040 106 ASN A 106 112 ARG A 112 5.3634 1 1 1 1 1 179 +R 1041 106 ASN A 106 116 LYS A 116 8.4376 1 1 1 1 1 209 +R 1042 107 ALA A 107 63 TRP A 63 11.8922 0 1 1 1 1 15 +R 1043 107 ALA A 107 98 ILE A 98 7.4522 1 1 1 1 1 144 +R 1044 107 ALA A 107 103 ASN A 103 6.1089 0 1 1 1 1 34 +R 1045 107 ALA A 107 104 GLY A 104 6.2555 1 1 1 0 0 78 +R 1046 107 ALA A 107 105 MET A 105 5.0282 1 0 0 0 0 0 +R 1047 107 ALA A 107 106 ASN A 106 3.8144 1 1 0 0 0 366 +R 1048 107 ALA A 107 108 TRP A 108 3.8323 1 1 1 1 1 344 +R 1049 107 ALA A 107 109 VAL A 109 6.1899 1 1 1 1 1 40 +R 1050 107 ALA A 107 112 ARG A 112 7.9613 0 1 1 1 1 4 +R 1051 108 TRP A 108 28 TRP A 28 10.2074 1 1 1 1 1 79 +R 1052 108 TRP A 108 31 ALA A 31 7.3841 0 1 1 1 1 1 +R 1053 108 TRP A 108 35 GLU A 35 8.1006 1 1 1 0 0 82 +R 1054 108 TRP A 108 56 LEU A 56 8.2153 1 1 1 1 1 175 +R 1055 108 TRP A 108 57 GLN A 57 8.2910 0 1 1 1 1 22 +R 1056 108 TRP A 108 58 ILE A 58 8.7782 0 1 0 0 0 2 +R 1057 108 TRP A 108 95 ALA A 95 10.0572 1 1 1 1 1 217 +R 1058 108 TRP A 108 98 ILE A 98 9.5294 1 1 1 1 1 112 +R 1059 108 TRP A 108 99 VAL A 99 9.1731 1 1 1 1 1 4 +R 1060 108 TRP A 108 105 MET A 105 5.6343 1 1 1 0 0 139 +R 1061 108 TRP A 108 106 ASN A 106 5.0992 1 0 0 0 0 0 +R 1062 108 TRP A 108 107 ALA A 107 3.8323 1 1 0 0 0 366 +R 1063 108 TRP A 108 109 VAL A 109 3.7513 1 1 1 1 1 373 +R 1064 108 TRP A 108 110 ALA A 110 5.5900 1 0 0 0 0 0 +R 1065 108 TRP A 108 111 TRP A 111 5.1466 1 1 1 1 1 47 +R 1066 108 TRP A 108 112 ARG A 112 6.3103 1 1 1 1 1 126 +R 1067 109 VAL A 109 35 GLU A 35 8.4267 0 1 0 0 0 59 +R 1068 109 VAL A 109 107 ALA A 107 6.1899 1 1 1 0 0 19 +R 1069 109 VAL A 109 108 TRP A 108 3.7513 1 1 0 0 0 339 +R 1070 109 VAL A 109 110 ALA A 110 3.8699 1 1 1 0 0 348 +R 1071 109 VAL A 109 111 TRP A 111 5.3384 1 0 0 0 0 0 +R 1072 109 VAL A 109 112 ARG A 112 5.1089 1 1 0 0 0 99 +R 1073 109 VAL A 109 113 ASN A 113 6.1028 1 1 1 1 1 250 +R 1074 110 ALA A 110 34 PHE A 34 5.8542 1 1 1 1 1 157 +R 1075 110 ALA A 110 35 GLU A 35 6.0785 1 1 0 0 0 82 +R 1076 110 ALA A 110 108 TRP A 108 5.5900 1 0 0 0 0 0 +R 1077 110 ALA A 110 109 VAL A 109 3.8699 1 1 1 0 0 376 +R 1078 110 ALA A 110 111 TRP A 111 3.7781 1 1 1 1 1 300 +R 1079 110 ALA A 110 112 ARG A 112 5.4225 1 0 0 0 0 0 +R 1080 110 ALA A 110 113 ASN A 113 5.0166 1 1 0 0 0 2 +R 1081 110 ALA A 110 114 ARG A 114 5.4505 1 1 1 1 1 261 +R 1082 110 ALA A 110 115 CYS A 115 7.0432 1 0 0 0 0 0 +R 1083 111 TRP A 111 23 TYR A 23 11.4919 1 1 1 1 1 99 +R 1084 111 TRP A 111 27 ASN A 27 7.6026 1 1 1 1 1 193 +R 1085 111 TRP A 111 31 ALA A 31 4.9166 1 1 1 1 1 14 +R 1086 111 TRP A 111 105 MET A 105 6.7413 1 1 1 1 1 178 +R 1087 111 TRP A 111 106 ASN A 106 6.6687 1 1 0 0 0 113 +R 1088 111 TRP A 111 108 TRP A 108 5.1466 1 1 1 1 1 95 +R 1089 111 TRP A 111 109 VAL A 109 5.3384 1 0 0 0 0 0 +R 1090 111 TRP A 111 110 ALA A 110 3.7781 1 1 0 0 0 370 +R 1091 111 TRP A 111 112 ARG A 112 3.7781 1 1 1 0 0 326 +R 1092 111 TRP A 111 113 ASN A 113 5.5291 1 0 0 0 0 0 +R 1093 111 TRP A 111 114 ARG A 114 5.3790 1 0 0 0 0 0 +R 1094 111 TRP A 111 115 CYS A 115 4.7065 1 1 1 1 1 128 +R 1095 111 TRP A 111 116 LYS A 116 5.8402 1 1 1 1 1 340 +R 1096 111 TRP A 111 117 GLY A 117 9.5925 0 1 0 0 0 2 +R 1097 112 ARG A 112 106 ASN A 106 5.3634 1 1 1 1 1 215 +R 1098 112 ARG A 112 107 ALA A 107 7.9613 0 1 1 1 1 6 +R 1099 112 ARG A 112 108 TRP A 108 6.3103 1 1 1 0 0 24 +R 1100 112 ARG A 112 109 VAL A 109 5.1089 1 1 0 0 0 149 +R 1101 112 ARG A 112 110 ALA A 110 5.4225 1 0 0 0 0 0 +R 1102 112 ARG A 112 111 TRP A 111 3.7781 1 1 0 0 0 402 +R 1103 112 ARG A 112 113 ASN A 113 3.8018 1 1 1 1 1 413 +R 1104 112 ARG A 112 114 ARG A 114 5.8854 1 0 0 0 0 0 +R 1105 112 ARG A 112 116 LYS A 116 5.0012 1 1 1 0 0 117 +R 1106 113 ASN A 113 109 VAL A 109 6.1028 1 1 0 0 0 184 +R 1107 113 ASN A 113 110 ALA A 110 5.0166 1 1 0 0 0 1 +R 1108 113 ASN A 113 111 TRP A 111 5.5291 1 0 0 0 0 0 +R 1109 113 ASN A 113 112 ARG A 112 3.8018 1 1 1 1 1 483 +R 1110 113 ASN A 113 114 ARG A 114 3.7971 1 1 1 1 1 378 +R 1111 113 ASN A 113 115 CYS A 115 6.1707 1 0 0 0 0 0 +R 1112 114 ARG A 114 30 CYS A 30 8.0485 0 1 0 0 0 14 +R 1113 114 ARG A 114 34 PHE A 34 7.4511 1 1 1 0 0 302 +R 1114 114 ARG A 114 110 ALA A 110 5.4505 1 1 1 0 0 105 +R 1115 114 ARG A 114 111 TRP A 111 5.3790 1 0 0 0 0 0 +R 1116 114 ARG A 114 112 ARG A 112 5.8854 1 0 0 0 0 0 +R 1117 114 ARG A 114 113 ASN A 113 3.7971 1 1 1 1 1 420 +R 1118 114 ARG A 114 115 CYS A 115 3.7433 1 1 1 1 1 327 +R 1119 114 ARG A 114 116 LYS A 116 6.0770 1 0 0 0 0 0 +R 1120 114 ARG A 114 118 THR A 118 7.6414 1 1 1 0 0 93 +R 1121 115 CYS A 115 30 CYS A 30 6.0621 1 1 1 1 1 281 +R 1122 115 CYS A 115 31 ALA A 31 6.6938 1 1 0 0 0 11 +R 1123 115 CYS A 115 34 PHE A 34 8.4896 1 1 0 0 0 16 +R 1124 115 CYS A 115 110 ALA A 110 7.0432 1 0 0 0 0 0 +R 1125 115 CYS A 115 111 TRP A 111 4.7065 1 1 1 1 1 123 +R 1126 115 CYS A 115 113 ASN A 113 6.1707 1 0 0 0 0 0 +R 1127 115 CYS A 115 114 ARG A 114 3.7433 1 1 0 0 0 384 +R 1128 115 CYS A 115 116 LYS A 116 3.7040 1 1 1 0 0 351 +R 1129 115 CYS A 115 117 GLY A 117 6.2355 1 1 1 1 1 2 +R 1130 115 CYS A 115 118 THR A 118 5.5424 1 1 1 1 1 145 +R 1131 115 CYS A 115 120 VAL A 120 6.5881 1 1 0 0 0 19 +R 1132 116 LYS A 116 106 ASN A 106 8.4376 1 1 1 1 1 167 +R 1133 116 LYS A 116 111 TRP A 111 5.8402 1 1 1 1 1 186 +R 1134 116 LYS A 116 112 ARG A 112 5.0012 1 1 1 0 0 104 +R 1135 116 LYS A 116 113 ASN A 113 6.5212 0 1 0 0 0 1 +R 1136 116 LYS A 116 114 ARG A 114 6.0770 1 1 1 1 1 1 +R 1137 116 LYS A 116 115 CYS A 115 3.7040 1 1 0 0 0 350 +R 1138 116 LYS A 116 117 GLY A 117 3.8305 1 1 1 0 0 378 +R 1139 116 LYS A 116 118 THR A 118 5.6274 1 1 1 0 0 42 +R 1140 117 GLY A 117 111 TRP A 111 9.5925 0 1 0 0 0 11 +R 1141 117 GLY A 117 115 CYS A 115 6.2355 1 1 1 1 1 2 +R 1142 117 GLY A 117 116 LYS A 116 3.8305 1 1 0 0 0 389 +R 1143 117 GLY A 117 118 THR A 118 3.8121 1 1 1 1 1 362 +R 1144 117 GLY A 117 119 ASP A 119 6.8454 0 1 1 1 1 3 +R 1145 117 GLY A 117 120 VAL A 120 7.8645 0 1 0 0 0 1 +R 1146 118 THR A 118 30 CYS A 30 9.7068 0 1 0 0 0 8 +R 1147 118 THR A 118 114 ARG A 114 7.6414 1 1 1 0 0 98 +R 1148 118 THR A 118 115 CYS A 115 5.5424 1 1 1 1 1 121 +R 1149 118 THR A 118 116 LYS A 116 5.6274 1 1 0 0 0 51 +R 1150 118 THR A 118 117 GLY A 117 3.8121 1 1 0 0 0 397 +R 1151 118 THR A 118 119 ASP A 119 3.8550 1 1 1 1 1 360 +R 1152 118 THR A 118 120 VAL A 120 5.5102 1 1 1 0 0 145 +R 1153 118 THR A 118 123 TRP A 123 10.4382 0 1 1 1 1 4 +R 1154 119 ASP A 119 117 GLY A 117 6.8454 0 1 1 1 1 2 +R 1155 119 ASP A 119 118 THR A 118 3.8550 1 1 1 1 1 342 +R 1156 119 ASP A 119 120 VAL A 120 3.7995 1 1 1 1 1 333 +R 1157 119 ASP A 119 121 GLN A 121 5.3570 1 1 1 0 0 165 +R 1158 119 ASP A 119 122 ALA A 122 5.9464 1 1 1 0 0 178 +R 1159 119 ASP A 119 123 TRP A 123 8.2961 0 1 1 0 0 7 +R 1160 120 VAL A 120 24 SER A 24 8.3132 1 1 0 0 0 27 +R 1161 120 VAL A 120 26 GLY A 26 4.8514 1 1 0 0 0 84 +R 1162 120 VAL A 120 27 ASN A 27 5.7252 1 1 0 0 0 182 +R 1163 120 VAL A 120 30 CYS A 30 6.6406 1 1 1 1 1 5 +R 1164 120 VAL A 120 115 CYS A 115 6.5881 1 1 1 0 0 184 +R 1165 120 VAL A 120 118 THR A 118 5.5102 1 1 1 0 0 53 +R 1166 120 VAL A 120 119 ASP A 119 3.7995 1 1 0 0 0 339 +R 1167 120 VAL A 120 121 GLN A 121 3.7722 1 1 1 1 1 364 +R 1168 120 VAL A 120 122 ALA A 122 5.1321 1 1 0 0 0 4 +R 1169 120 VAL A 120 123 TRP A 123 5.6692 1 1 1 1 1 93 +R 1170 121 GLN A 121 24 SER A 24 8.0270 0 1 0 0 0 39 +R 1171 121 GLN A 121 119 ASP A 119 5.3570 1 1 1 0 0 78 +R 1172 121 GLN A 121 120 VAL A 120 3.7722 1 1 1 1 1 385 +R 1173 121 GLN A 121 122 ALA A 122 3.7981 1 1 1 1 1 347 +R 1174 121 GLN A 121 123 TRP A 123 5.2614 1 0 0 0 0 0 +R 1175 121 GLN A 121 124 ILE A 124 5.7666 1 1 1 0 0 212 +R 1176 121 GLN A 121 125 ARG A 125 6.5900 1 1 1 1 1 31 +R 1177 122 ALA A 122 5 ARG A 5 10.7979 1 1 1 1 1 33 +R 1178 122 ALA A 122 119 ASP A 119 5.9464 1 1 1 0 0 132 +R 1179 122 ALA A 122 120 VAL A 120 5.1321 1 0 0 0 0 0 +R 1180 122 ALA A 122 121 GLN A 121 3.7981 1 1 0 0 0 367 +R 1181 122 ALA A 122 123 TRP A 123 3.8012 1 1 1 1 1 381 +R 1182 122 ALA A 122 124 ILE A 124 5.5575 1 1 1 1 1 12 +R 1183 122 ALA A 122 125 ARG A 125 5.1332 1 1 1 0 0 197 +R 1184 123 TRP A 123 5 ARG A 5 7.4230 1 1 1 1 1 235 +R 1185 123 TRP A 123 26 GLY A 26 5.1305 1 1 0 0 0 12 +R 1186 123 TRP A 123 29 VAL A 29 6.3580 1 1 1 1 1 87 +R 1187 123 TRP A 123 30 CYS A 30 6.2969 1 1 1 1 1 137 +R 1188 123 TRP A 123 33 LYS A 33 9.2780 1 1 1 1 1 181 +R 1189 123 TRP A 123 34 PHE A 34 11.6342 1 1 1 1 1 121 +R 1190 123 TRP A 123 118 THR A 118 10.4382 0 1 1 1 1 12 +R 1191 123 TRP A 123 119 ASP A 119 8.2961 0 1 1 1 1 14 +R 1192 123 TRP A 123 120 VAL A 120 5.6692 1 1 0 0 0 95 +R 1193 123 TRP A 123 121 GLN A 121 5.2614 1 0 0 0 0 0 +R 1194 123 TRP A 123 122 ALA A 122 3.8012 1 1 0 0 0 379 +R 1195 123 TRP A 123 124 ILE A 124 3.7623 1 1 1 1 1 327 +R 1196 123 TRP A 123 125 ARG A 125 5.6814 1 0 0 0 0 0 +R 1197 124 ILE A 124 5 ARG A 5 7.5648 1 1 0 0 0 6 +R 1198 124 ILE A 124 9 ALA A 9 6.6308 1 1 1 1 1 111 +R 1199 124 ILE A 124 25 LEU A 25 7.3355 1 1 1 1 1 113 +R 1200 124 ILE A 124 26 GLY A 26 5.7057 1 1 0 0 0 41 +R 1201 124 ILE A 124 29 VAL A 29 7.6402 1 1 1 1 1 2 +R 1202 124 ILE A 124 121 GLN A 121 5.7666 1 1 1 0 0 159 +R 1203 124 ILE A 124 122 ALA A 122 5.5575 1 0 0 0 0 0 +R 1204 124 ILE A 124 123 TRP A 123 3.7623 1 1 0 0 0 388 +R 1205 124 ILE A 124 125 ARG A 125 3.8072 1 1 1 1 1 344 +R 1206 124 ILE A 124 126 GLY A 126 6.3927 1 1 1 1 1 1 +R 1207 124 ILE A 124 127 CYS A 127 5.6869 1 1 1 1 1 107 +R 1208 124 ILE A 124 129 LEU A 129 8.6327 1 1 1 1 1 73 +R 1209 125 ARG A 125 5 ARG A 5 9.6347 1 1 1 1 1 208 +R 1210 125 ARG A 125 121 GLN A 121 6.5900 1 1 1 0 0 38 +R 1211 125 ARG A 125 122 ALA A 122 5.1332 1 1 1 1 1 181 +R 1212 125 ARG A 125 123 TRP A 123 5.6814 1 0 0 0 0 0 +R 1213 125 ARG A 125 124 ILE A 124 3.8072 1 1 0 0 0 350 +R 1214 125 ARG A 125 126 GLY A 126 3.8134 1 1 1 0 0 370 +R 1215 125 ARG A 125 127 CYS A 127 5.5076 1 0 0 0 0 0 +R 1216 126 GLY A 126 5 ARG A 5 10.0418 0 1 1 1 1 13 +R 1217 126 GLY A 126 6 CYS A 6 7.9731 0 1 0 0 0 25 +R 1218 126 GLY A 126 124 ILE A 124 6.3927 1 1 1 1 1 1 +R 1219 126 GLY A 126 125 ARG A 125 3.8134 1 1 0 0 0 405 +R 1220 126 GLY A 126 127 CYS A 127 3.7148 1 1 1 1 1 351 +R 1221 126 GLY A 126 128 ARG A 128 6.5352 1 1 1 1 1 24 +R 1222 127 CYS A 127 5 ARG A 5 8.4264 1 1 0 0 0 42 +R 1223 127 CYS A 127 6 CYS A 6 5.3179 1 1 1 1 1 251 +R 1224 127 CYS A 127 124 ILE A 124 5.6869 1 1 1 0 0 103 +R 1225 127 CYS A 127 125 ARG A 125 5.5076 1 0 0 0 0 0 +R 1226 127 CYS A 127 126 GLY A 126 3.7148 1 1 1 0 0 391 +R 1227 127 CYS A 127 128 ARG A 128 3.7185 1 1 1 1 1 344 +R 1228 127 CYS A 127 129 LEU A 129 5.8167 1 1 1 1 1 126 +R 1229 128 ARG A 128 6 CYS A 6 7.4354 0 1 0 0 0 11 +R 1230 128 ARG A 128 10 ALA A 10 7.8262 0 1 0 0 0 52 +R 1231 128 ARG A 128 126 GLY A 126 6.5352 1 1 1 0 0 17 +R 1232 128 ARG A 128 127 CYS A 127 3.7185 1 1 0 0 0 354 +R 1233 128 ARG A 128 129 LEU A 129 3.7614 1 1 1 0 0 416 +R 1234 129 LEU A 129 9 ALA A 9 7.9700 1 1 1 0 0 20 +R 1235 129 LEU A 129 10 ALA A 10 6.1221 1 1 1 0 0 220 +R 1236 129 LEU A 129 13 LYS A 13 8.0834 1 1 1 1 1 187 +R 1237 129 LEU A 129 25 LEU A 25 10.5318 1 1 1 1 1 101 +R 1238 129 LEU A 129 124 ILE A 124 8.6327 1 1 1 1 1 138 +R 1239 129 LEU A 129 127 CYS A 127 5.8167 1 1 1 1 1 53 +R 1240 129 LEU A 129 128 ARG A 128 3.7614 1 1 0 0 0 412 diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/molecule.itp b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/molecule.itp new file mode 100644 index 000000000..3d9a0d4ba --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/molecule.itp @@ -0,0 +1,2017 @@ + +[ moleculetype ] +molecule 1 + +[ atoms ] + 1 Q5 1 LYS BB 1 1 + 2 SC3 1 LYS SC1 2 0.0 + 3 SQ4p 1 LYS SC2 3 1.0 + 4 SP2 2 VAL BB 4 0.0 + 5 SC3 2 VAL SC1 5 0.0 + 6 P2 3 PHE BB 6 0.0 + 7 SC4 3 PHE SC1 7 0.0 + 8 TC5 3 PHE SC2 8 0.0 + 9 TC5 3 PHE SC3 9 0.0 + 10 SP1 4 GLY BB 10 0.0 + 11 P2 5 ARG BB 11 0.0 + 12 SC3 5 ARG SC1 12 0.0 + 13 SQ3p 5 ARG SC2 13 1.0 + 14 P2 6 CYS BB 14 0.0 + 15 TC6 6 CYS SC1 15 0.0 + 16 P2 7 GLU BB 16 0.0 + 17 Q5n 7 GLU SC1 17 -1.0 + 18 P2 8 LEU BB 18 0.0 + 19 SC2 8 LEU SC1 19 0.0 + 20 SP2 9 ALA BB 20 0.0 + 21 TC3 9 ALA SC1 21 0.0 + 22 SP2 10 ALA BB 22 0.0 + 23 TC3 10 ALA SC1 23 0.0 + 24 SP2 11 ALA BB 24 0.0 + 25 TC3 11 ALA SC1 25 0.0 + 26 P2 12 MET BB 26 0.0 + 27 C6 12 MET SC1 27 0.0 + 28 P2 13 LYS BB 28 0.0 + 29 SC3 13 LYS SC1 29 0.0 + 30 SQ4p 13 LYS SC2 30 1.0 + 31 P2 14 ARG BB 31 0.0 + 32 SC3 14 ARG SC1 32 0.0 + 33 SQ3p 14 ARG SC2 33 1.0 + 34 P2 15 HIS BB 34 0.0 + 35 TC4 15 HIS SC1 35 0.0 + 36 TN6d 15 HIS SC2 36 0.0 + 37 TN5a 15 HIS SC3 37 0.0 + 38 SP1 16 GLY BB 38 0.0 + 39 P2 17 LEU BB 39 0.0 + 40 SC2 17 LEU SC1 40 0.0 + 41 P2 18 ASP BB 41 0.0 + 42 SQ5n 18 ASP SC1 42 -1.0 + 43 P2 19 ASN BB 43 0.0 + 44 SP5 19 ASN SC1 44 0.0 + 45 P2 20 TYR BB 45 0.0 + 46 TC4 20 TYR SC1 46 0.0 + 47 TC5 20 TYR SC2 47 0.0 + 48 TC5 20 TYR SC3 48 0.0 + 49 TN6 20 TYR SC4 49 0.0 + 50 P2 21 ARG BB 50 0.0 + 51 SC3 21 ARG SC1 51 0.0 + 52 SQ3p 21 ARG SC2 52 1.0 + 53 SP1 22 GLY BB 53 0.0 + 54 P2 23 TYR BB 54 0.0 + 55 TC4 23 TYR SC1 55 0.0 + 56 TC5 23 TYR SC2 56 0.0 + 57 TC5 23 TYR SC3 57 0.0 + 58 TN6 23 TYR SC4 58 0.0 + 59 P2 24 SER BB 59 0.0 + 60 TP1 24 SER SC1 60 0.0 + 61 P2 25 LEU BB 61 0.0 + 62 SC2 25 LEU SC1 62 0.0 + 63 SP1 26 GLY BB 63 0.0 + 64 P2 27 ASN BB 64 0.0 + 65 SP5 27 ASN SC1 65 0.0 + 66 P2 28 TRP BB 66 0.0 + 67 TC4 28 TRP SC1 67 0.0 36.0 + 68 TN6d 28 TRP SC2 68 0.0 36.0 + 69 TC5 28 TRP SC3 69 0.0 0.0 + 70 TC5 28 TRP SC4 70 0.0 36.0 + 71 TC5 28 TRP SC5 71 0.0 36.0 + 72 SP2 29 VAL BB 72 0.0 + 73 SC3 29 VAL SC1 73 0.0 + 74 P2 30 CYS BB 74 0.0 + 75 TC6 30 CYS SC1 75 0.0 + 76 SP2 31 ALA BB 76 0.0 + 77 TC3 31 ALA SC1 77 0.0 + 78 SP2 32 ALA BB 78 0.0 + 79 TC3 32 ALA SC1 79 0.0 + 80 P2 33 LYS BB 80 0.0 + 81 SC3 33 LYS SC1 81 0.0 + 82 SQ4p 33 LYS SC2 82 1.0 + 83 P2 34 PHE BB 83 0.0 + 84 SC4 34 PHE SC1 84 0.0 + 85 TC5 34 PHE SC2 85 0.0 + 86 TC5 34 PHE SC3 86 0.0 + 87 P2 35 GLU BB 87 0.0 + 88 Q5n 35 GLU SC1 88 -1.0 + 89 P2 36 SER BB 89 0.0 + 90 TP1 36 SER SC1 90 0.0 + 91 P2 37 ASN BB 91 0.0 + 92 SP5 37 ASN SC1 92 0.0 + 93 P2 38 PHE BB 93 0.0 + 94 SC4 38 PHE SC1 94 0.0 + 95 TC5 38 PHE SC2 95 0.0 + 96 TC5 38 PHE SC3 96 0.0 + 97 P2 39 ASN BB 97 0.0 + 98 SP5 39 ASN SC1 98 0.0 + 99 P2 40 THR BB 99 0.0 +100 SP1 40 THR SC1 100 0.0 +101 P2 41 GLN BB 101 0.0 +102 P5 41 GLN SC1 102 0.0 +103 SP2 42 ALA BB 103 0.0 +104 TC3 42 ALA SC1 104 0.0 +105 P2 43 THR BB 105 0.0 +106 SP1 43 THR SC1 106 0.0 +107 P2 44 ASN BB 107 0.0 +108 SP5 44 ASN SC1 108 0.0 +109 P2 45 ARG BB 109 0.0 +110 SC3 45 ARG SC1 110 0.0 +111 SQ3p 45 ARG SC2 111 1.0 +112 P2 46 ASN BB 112 0.0 +113 SP5 46 ASN SC1 113 0.0 +114 P2 47 THR BB 114 0.0 +115 SP1 47 THR SC1 115 0.0 +116 P2 48 ASP BB 116 0.0 +117 SQ5n 48 ASP SC1 117 -1.0 +118 SP1 49 GLY BB 118 0.0 +119 P2 50 SER BB 119 0.0 +120 TP1 50 SER SC1 120 0.0 +121 P2 51 THR BB 121 0.0 +122 SP1 51 THR SC1 122 0.0 +123 P2 52 ASP BB 123 0.0 +124 SQ5n 52 ASP SC1 124 -1.0 +125 P2 53 TYR BB 125 0.0 +126 TC4 53 TYR SC1 126 0.0 +127 TC5 53 TYR SC2 127 0.0 +128 TC5 53 TYR SC3 128 0.0 +129 TN6 53 TYR SC4 129 0.0 +130 SP1 54 GLY BB 130 0.0 +131 P2 55 ILE BB 131 0.0 +132 SC2 55 ILE SC1 132 0.0 +133 P2 56 LEU BB 133 0.0 +134 SC2 56 LEU SC1 134 0.0 +135 P2 57 GLN BB 135 0.0 +136 P5 57 GLN SC1 136 0.0 +137 P2 58 ILE BB 137 0.0 +138 SC2 58 ILE SC1 138 0.0 +139 P2 59 ASN BB 139 0.0 +140 SP5 59 ASN SC1 140 0.0 +141 P2 60 SER BB 141 0.0 +142 TP1 60 SER SC1 142 0.0 +143 P2 61 ARG BB 143 0.0 +144 SC3 61 ARG SC1 144 0.0 +145 SQ3p 61 ARG SC2 145 1.0 +146 P2 62 TRP BB 146 0.0 +147 TC4 62 TRP SC1 147 0.0 36.0 +148 TN6d 62 TRP SC2 148 0.0 36.0 +149 TC5 62 TRP SC3 149 0.0 0.0 +150 TC5 62 TRP SC4 150 0.0 36.0 +151 TC5 62 TRP SC5 151 0.0 36.0 +152 P2 63 TRP BB 152 0.0 +153 TC4 63 TRP SC1 153 0.0 36.0 +154 TN6d 63 TRP SC2 154 0.0 36.0 +155 TC5 63 TRP SC3 155 0.0 0.0 +156 TC5 63 TRP SC4 156 0.0 36.0 +157 TC5 63 TRP SC5 157 0.0 36.0 +158 P2 64 CYS BB 158 0.0 +159 TC6 64 CYS SC1 159 0.0 +160 P2 65 ASN BB 160 0.0 +161 SP5 65 ASN SC1 161 0.0 +162 P2 66 ASP BB 162 0.0 +163 SQ5n 66 ASP SC1 163 -1.0 +164 SP1 67 GLY BB 164 0.0 +165 P2 68 ARG BB 165 0.0 +166 SC3 68 ARG SC1 166 0.0 +167 SQ3p 68 ARG SC2 167 1.0 +168 P2 69 THR BB 168 0.0 +169 SP1 69 THR SC1 169 0.0 +170 SP2a 70 PRO BB 170 0.0 +171 SC3 70 PRO SC1 171 0.0 +172 SP1 71 GLY BB 172 0.0 +173 P2 72 SER BB 173 0.0 +174 TP1 72 SER SC1 174 0.0 +175 P2 73 ARG BB 175 0.0 +176 SC3 73 ARG SC1 176 0.0 +177 SQ3p 73 ARG SC2 177 1.0 +178 P2 74 ASN BB 178 0.0 +179 SP5 74 ASN SC1 179 0.0 +180 P2 75 LEU BB 180 0.0 +181 SC2 75 LEU SC1 181 0.0 +182 P2 76 CYS BB 182 0.0 +183 TC6 76 CYS SC1 183 0.0 +184 P2 77 ASN BB 184 0.0 +185 SP5 77 ASN SC1 185 0.0 +186 P2 78 ILE BB 186 0.0 +187 SC2 78 ILE SC1 187 0.0 +188 SP2a 79 PRO BB 188 0.0 +189 SC3 79 PRO SC1 189 0.0 +190 P2 80 CYS BB 190 0.0 +191 TC6 80 CYS SC1 191 0.0 +192 P2 81 SER BB 192 0.0 +193 TP1 81 SER SC1 193 0.0 +194 SP2 82 ALA BB 194 0.0 +195 TC3 82 ALA SC1 195 0.0 +196 P2 83 LEU BB 196 0.0 +197 SC2 83 LEU SC1 197 0.0 +198 P2 84 LEU BB 198 0.0 +199 SC2 84 LEU SC1 199 0.0 +200 P2 85 SER BB 200 0.0 +201 TP1 85 SER SC1 201 0.0 +202 P2 86 SER BB 202 0.0 +203 TP1 86 SER SC1 203 0.0 +204 P2 87 ASP BB 204 0.0 +205 SQ5n 87 ASP SC1 205 -1.0 +206 P2 88 ILE BB 206 0.0 +207 SC2 88 ILE SC1 207 0.0 +208 P2 89 THR BB 208 0.0 +209 SP1 89 THR SC1 209 0.0 +210 SP2 90 ALA BB 210 0.0 +211 TC3 90 ALA SC1 211 0.0 +212 P2 91 SER BB 212 0.0 +213 TP1 91 SER SC1 213 0.0 +214 SP2 92 VAL BB 214 0.0 +215 SC3 92 VAL SC1 215 0.0 +216 P2 93 ASN BB 216 0.0 +217 SP5 93 ASN SC1 217 0.0 +218 P2 94 CYS BB 218 0.0 +219 TC6 94 CYS SC1 219 0.0 +220 SP2 95 ALA BB 220 0.0 +221 TC3 95 ALA SC1 221 0.0 +222 P2 96 LYS BB 222 0.0 +223 SC3 96 LYS SC1 223 0.0 +224 SQ4p 96 LYS SC2 224 1.0 +225 P2 97 LYS BB 225 0.0 +226 SC3 97 LYS SC1 226 0.0 +227 SQ4p 97 LYS SC2 227 1.0 +228 P2 98 ILE BB 228 0.0 +229 SC2 98 ILE SC1 229 0.0 +230 SP2 99 VAL BB 230 0.0 +231 SC3 99 VAL SC1 231 0.0 +232 P2 100 SER BB 232 0.0 +233 TP1 100 SER SC1 233 0.0 +234 P2 101 ASP BB 234 0.0 +235 SQ5n 101 ASP SC1 235 -1.0 +236 SP1 102 GLY BB 236 0.0 +237 P2 103 ASN BB 237 0.0 +238 SP5 103 ASN SC1 238 0.0 +239 SP1 104 GLY BB 239 0.0 +240 P2 105 MET BB 240 0.0 +241 C6 105 MET SC1 241 0.0 +242 P2 106 ASN BB 242 0.0 +243 SP5 106 ASN SC1 243 0.0 +244 SP2 107 ALA BB 244 0.0 +245 TC3 107 ALA SC1 245 0.0 +246 P2 108 TRP BB 246 0.0 +247 TC4 108 TRP SC1 247 0.0 36.0 +248 TN6d 108 TRP SC2 248 0.0 36.0 +249 TC5 108 TRP SC3 249 0.0 0.0 +250 TC5 108 TRP SC4 250 0.0 36.0 +251 TC5 108 TRP SC5 251 0.0 36.0 +252 SP2 109 VAL BB 252 0.0 +253 SC3 109 VAL SC1 253 0.0 +254 SP2 110 ALA BB 254 0.0 +255 TC3 110 ALA SC1 255 0.0 +256 P2 111 TRP BB 256 0.0 +257 TC4 111 TRP SC1 257 0.0 36.0 +258 TN6d 111 TRP SC2 258 0.0 36.0 +259 TC5 111 TRP SC3 259 0.0 0.0 +260 TC5 111 TRP SC4 260 0.0 36.0 +261 TC5 111 TRP SC5 261 0.0 36.0 +262 P2 112 ARG BB 262 0.0 +263 SC3 112 ARG SC1 263 0.0 +264 SQ3p 112 ARG SC2 264 1.0 +265 P2 113 ASN BB 265 0.0 +266 SP5 113 ASN SC1 266 0.0 +267 P2 114 ARG BB 267 0.0 +268 SC3 114 ARG SC1 268 0.0 +269 SQ3p 114 ARG SC2 269 1.0 +270 P2 115 CYS BB 270 0.0 +271 TC6 115 CYS SC1 271 0.0 +272 P2 116 LYS BB 272 0.0 +273 SC3 116 LYS SC1 273 0.0 +274 SQ4p 116 LYS SC2 274 1.0 +275 SP1 117 GLY BB 275 0.0 +276 P2 118 THR BB 276 0.0 +277 SP1 118 THR SC1 277 0.0 +278 P2 119 ASP BB 278 0.0 +279 SQ5n 119 ASP SC1 279 -1.0 +280 SP2 120 VAL BB 280 0.0 +281 SC3 120 VAL SC1 281 0.0 +282 P2 121 GLN BB 282 0.0 +283 P5 121 GLN SC1 283 0.0 +284 SP2 122 ALA BB 284 0.0 +285 TC3 122 ALA SC1 285 0.0 +286 P2 123 TRP BB 286 0.0 +287 TC4 123 TRP SC1 287 0.0 36.0 +288 TN6d 123 TRP SC2 288 0.0 36.0 +289 TC5 123 TRP SC3 289 0.0 0.0 +290 TC5 123 TRP SC4 290 0.0 36.0 +291 TC5 123 TRP SC5 291 0.0 36.0 +292 P2 124 ILE BB 292 0.0 +293 SC2 124 ILE SC1 293 0.0 +294 P2 125 ARG BB 294 0.0 +295 SC3 125 ARG SC1 295 0.0 +296 SQ3p 125 ARG SC2 296 1.0 +297 SP1 126 GLY BB 297 0.0 +298 P2 127 CYS BB 298 0.0 +299 TC6 127 CYS SC1 299 0.0 +300 P2 128 ARG BB 300 0.0 +301 SC3 128 ARG SC1 301 0.0 +302 SQ3p 128 ARG SC2 302 1.0 +303 Q5 129 LEU BB 303 -1 +304 SC2 129 LEU SC1 304 0.0 +305 molecule_1 1 LYS CA 305 0 0.0 +306 molecule_2 2 VAL CA 306 0 0.0 +307 molecule_3 3 PHE CA 307 0 0.0 +308 molecule_4 4 GLY CA 308 0 0.0 +309 molecule_5 5 ARG CA 309 0 0.0 +310 molecule_6 6 CYS CA 310 0 0.0 +311 molecule_7 7 GLU CA 311 0 0.0 +312 molecule_8 8 LEU CA 312 0 0.0 +313 molecule_9 9 ALA CA 313 0 0.0 +314 molecule_10 10 ALA CA 314 0 0.0 +315 molecule_11 11 ALA CA 315 0 0.0 +316 molecule_12 12 MET CA 316 0 0.0 +317 molecule_13 13 LYS CA 317 0 0.0 +318 molecule_14 14 ARG CA 318 0 0.0 +319 molecule_15 15 HIS CA 319 0 0.0 +320 molecule_16 16 GLY CA 320 0 0.0 +321 molecule_17 17 LEU CA 321 0 0.0 +322 molecule_18 18 ASP CA 322 0 0.0 +323 molecule_19 19 ASN CA 323 0 0.0 +324 molecule_20 20 TYR CA 324 0 0.0 +325 molecule_21 21 ARG CA 325 0 0.0 +326 molecule_22 22 GLY CA 326 0 0.0 +327 molecule_23 23 TYR CA 327 0 0.0 +328 molecule_24 24 SER CA 328 0 0.0 +329 molecule_25 25 LEU CA 329 0 0.0 +330 molecule_26 26 GLY CA 330 0 0.0 +331 molecule_27 27 ASN CA 331 0 0.0 +332 molecule_28 28 TRP CA 332 0 0.0 +333 molecule_29 29 VAL CA 333 0 0.0 +334 molecule_30 30 CYS CA 334 0 0.0 +335 molecule_31 31 ALA CA 335 0 0.0 +336 molecule_32 32 ALA CA 336 0 0.0 +337 molecule_33 33 LYS CA 337 0 0.0 +338 molecule_34 34 PHE CA 338 0 0.0 +339 molecule_35 35 GLU CA 339 0 0.0 +340 molecule_36 36 SER CA 340 0 0.0 +341 molecule_37 37 ASN CA 341 0 0.0 +342 molecule_38 38 PHE CA 342 0 0.0 +343 molecule_39 39 ASN CA 343 0 0.0 +344 molecule_40 40 THR CA 344 0 0.0 +345 molecule_41 41 GLN CA 345 0 0.0 +346 molecule_42 42 ALA CA 346 0 0.0 +347 molecule_43 43 THR CA 347 0 0.0 +348 molecule_44 44 ASN CA 348 0 0.0 +349 molecule_45 45 ARG CA 349 0 0.0 +350 molecule_46 46 ASN CA 350 0 0.0 +351 molecule_47 47 THR CA 351 0 0.0 +352 molecule_48 48 ASP CA 352 0 0.0 +353 molecule_49 49 GLY CA 353 0 0.0 +354 molecule_50 50 SER CA 354 0 0.0 +355 molecule_51 51 THR CA 355 0 0.0 +356 molecule_52 52 ASP CA 356 0 0.0 +357 molecule_53 53 TYR CA 357 0 0.0 +358 molecule_54 54 GLY CA 358 0 0.0 +359 molecule_55 55 ILE CA 359 0 0.0 +360 molecule_56 56 LEU CA 360 0 0.0 +361 molecule_57 57 GLN CA 361 0 0.0 +362 molecule_58 58 ILE CA 362 0 0.0 +363 molecule_59 59 ASN CA 363 0 0.0 +364 molecule_60 60 SER CA 364 0 0.0 +365 molecule_61 61 ARG CA 365 0 0.0 +366 molecule_62 62 TRP CA 366 0 0.0 +367 molecule_63 63 TRP CA 367 0 0.0 +368 molecule_64 64 CYS CA 368 0 0.0 +369 molecule_65 65 ASN CA 369 0 0.0 +370 molecule_66 66 ASP CA 370 0 0.0 +371 molecule_67 67 GLY CA 371 0 0.0 +372 molecule_68 68 ARG CA 372 0 0.0 +373 molecule_69 69 THR CA 373 0 0.0 +374 molecule_70 70 PRO CA 374 0 0.0 +375 molecule_71 71 GLY CA 375 0 0.0 +376 molecule_72 72 SER CA 376 0 0.0 +377 molecule_73 73 ARG CA 377 0 0.0 +378 molecule_74 74 ASN CA 378 0 0.0 +379 molecule_75 75 LEU CA 379 0 0.0 +380 molecule_76 76 CYS CA 380 0 0.0 +381 molecule_77 77 ASN CA 381 0 0.0 +382 molecule_78 78 ILE CA 382 0 0.0 +383 molecule_79 79 PRO CA 383 0 0.0 +384 molecule_80 80 CYS CA 384 0 0.0 +385 molecule_81 81 SER CA 385 0 0.0 +386 molecule_82 82 ALA CA 386 0 0.0 +387 molecule_83 83 LEU CA 387 0 0.0 +388 molecule_84 84 LEU CA 388 0 0.0 +389 molecule_85 85 SER CA 389 0 0.0 +390 molecule_86 86 SER CA 390 0 0.0 +391 molecule_87 87 ASP CA 391 0 0.0 +392 molecule_88 88 ILE CA 392 0 0.0 +393 molecule_89 89 THR CA 393 0 0.0 +394 molecule_90 90 ALA CA 394 0 0.0 +395 molecule_91 91 SER CA 395 0 0.0 +396 molecule_92 92 VAL CA 396 0 0.0 +397 molecule_93 93 ASN CA 397 0 0.0 +398 molecule_94 94 CYS CA 398 0 0.0 +399 molecule_95 95 ALA CA 399 0 0.0 +400 molecule_96 96 LYS CA 400 0 0.0 +401 molecule_97 97 LYS CA 401 0 0.0 +402 molecule_98 98 ILE CA 402 0 0.0 +403 molecule_99 99 VAL CA 403 0 0.0 +404 molecule_100 100 SER CA 404 0 0.0 +405 molecule_101 101 ASP CA 405 0 0.0 +406 molecule_102 102 GLY CA 406 0 0.0 +407 molecule_103 103 ASN CA 407 0 0.0 +408 molecule_104 104 GLY CA 408 0 0.0 +409 molecule_105 105 MET CA 409 0 0.0 +410 molecule_106 106 ASN CA 410 0 0.0 +411 molecule_107 107 ALA CA 411 0 0.0 +412 molecule_108 108 TRP CA 412 0 0.0 +413 molecule_109 109 VAL CA 413 0 0.0 +414 molecule_110 110 ALA CA 414 0 0.0 +415 molecule_111 111 TRP CA 415 0 0.0 +416 molecule_112 112 ARG CA 416 0 0.0 +417 molecule_113 113 ASN CA 417 0 0.0 +418 molecule_114 114 ARG CA 418 0 0.0 +419 molecule_115 115 CYS CA 419 0 0.0 +420 molecule_116 116 LYS CA 420 0 0.0 +421 molecule_117 117 GLY CA 421 0 0.0 +422 molecule_118 118 THR CA 422 0 0.0 +423 molecule_119 119 ASP CA 423 0 0.0 +424 molecule_120 120 VAL CA 424 0 0.0 +425 molecule_121 121 GLN CA 425 0 0.0 +426 molecule_122 122 ALA CA 426 0 0.0 +427 molecule_123 123 TRP CA 427 0 0.0 +428 molecule_124 124 ILE CA 428 0 0.0 +429 molecule_125 125 ARG CA 429 0 0.0 +430 molecule_126 126 GLY CA 430 0 0.0 +431 molecule_127 127 CYS CA 431 0 0.0 +432 molecule_128 128 ARG CA 432 0 0.0 +433 molecule_129 129 LEU CA 433 0 0.0 + +[ bonds ] +; Backbone bonds + 1 4 1 0.350 4000 + 4 6 1 0.350 4000 + 6 10 1 0.350 4000 + 34 38 1 0.350 4000 + 38 39 1 0.350 4000 + 39 41 1 0.350 4000 + 41 43 1 0.350 4000 + 43 45 1 0.350 4000 + 45 50 1 0.350 4000 + 50 53 1 0.350 4000 + 53 54 1 0.350 4000 + 54 59 1 0.350 4000 + 91 93 1 0.350 4000 + 93 97 1 0.350 4000 + 97 99 1 0.350 4000 + 99 101 1 0.350 4000 +101 103 1 0.350 4000 +103 105 1 0.350 4000 +105 107 1 0.350 4000 +107 109 1 0.350 4000 +109 112 1 0.350 4000 +112 114 1 0.350 4000 +114 116 1 0.350 4000 +116 118 1 0.350 4000 +118 119 1 0.350 4000 +119 121 1 0.350 4000 +121 123 1 0.350 4000 +123 125 1 0.350 4000 +125 130 1 0.350 4000 +130 131 1 0.350 4000 +131 133 1 0.350 4000 +133 135 1 0.350 4000 +135 137 1 0.350 4000 +137 139 1 0.350 4000 +139 141 1 0.350 4000 +141 143 1 0.350 4000 +143 146 1 0.350 4000 +146 152 1 0.350 4000 +152 158 1 0.350 4000 +158 160 1 0.350 4000 +160 162 1 0.350 4000 +162 164 1 0.350 4000 +164 165 1 0.350 4000 +165 168 1 0.350 4000 +168 170 1 0.350 4000 +170 172 1 0.350 4000 +172 173 1 0.350 4000 +173 175 1 0.350 4000 +175 178 1 0.350 4000 +178 180 1 0.350 4000 +180 182 1 0.350 4000 +182 184 1 0.350 4000 +184 186 1 0.350 4000 +186 188 1 0.350 4000 +200 202 1 0.350 4000 +202 204 1 0.350 4000 +204 206 1 0.350 4000 +234 236 1 0.350 4000 +236 237 1 0.350 4000 +270 272 1 0.350 4000 +272 275 1 0.350 4000 +275 276 1 0.350 4000 +276 278 1 0.350 4000 +294 297 1 0.350 4000 +297 298 1 0.350 4000 +298 300 1 0.350 4000 +300 303 1 0.350 4000 + +; Side chain bonds + 1 2 1 0.330 5000 + 2 3 1 0.360 5000 + 6 7 1 0.325 7500 + 11 12 1 0.330 5000 + 12 13 1 0.380 5000 + 14 15 1 0.341 7500 + 16 17 1 0.400 5000 + 18 19 1 0.363 7500 + 26 27 1 0.40 2500 + 28 29 1 0.330 5000 + 29 30 1 0.360 5000 + 31 32 1 0.330 5000 + 32 33 1 0.380 5000 + 34 35 1 0.336 7500 + 39 40 1 0.363 7500 + 41 42 1 0.352 7500 + 43 44 1 0.352 5000 + 45 46 1 0.325 5000 + 50 51 1 0.330 5000 + 51 52 1 0.380 5000 + 54 55 1 0.325 5000 + 59 60 1 0.287 7500 + 61 62 1 0.363 7500 + 64 65 1 0.352 5000 + 66 67 1 0.315 5000 + 74 75 1 0.341 7500 + 80 81 1 0.330 5000 + 81 82 1 0.360 5000 + 83 84 1 0.325 7500 + 87 88 1 0.400 5000 + 89 90 1 0.287 7500 + 91 92 1 0.352 5000 + 93 94 1 0.325 7500 + 97 98 1 0.352 5000 +101 102 1 0.400 5000 +107 108 1 0.352 5000 +109 110 1 0.330 5000 +110 111 1 0.380 5000 +112 113 1 0.352 5000 +116 117 1 0.352 7500 +119 120 1 0.287 7500 +123 124 1 0.352 7500 +125 126 1 0.325 5000 +133 134 1 0.363 7500 +135 136 1 0.400 5000 +139 140 1 0.352 5000 +141 142 1 0.287 7500 +143 144 1 0.330 5000 +144 145 1 0.380 5000 +146 147 1 0.315 5000 +152 153 1 0.315 5000 +158 159 1 0.341 7500 +160 161 1 0.352 5000 +162 163 1 0.352 7500 +165 166 1 0.330 5000 +166 167 1 0.380 5000 +170 171 1 0.330 7500 +173 174 1 0.287 7500 +175 176 1 0.330 5000 +176 177 1 0.380 5000 +178 179 1 0.352 5000 +180 181 1 0.363 7500 +182 183 1 0.341 7500 +184 185 1 0.352 5000 +188 189 1 0.330 7500 +190 191 1 0.341 7500 +192 193 1 0.287 7500 +196 197 1 0.363 7500 +198 199 1 0.363 7500 +200 201 1 0.287 7500 +202 203 1 0.287 7500 +204 205 1 0.352 7500 +212 213 1 0.287 7500 +216 217 1 0.352 5000 +218 219 1 0.341 7500 +222 223 1 0.330 5000 +223 224 1 0.360 5000 +225 226 1 0.330 5000 +226 227 1 0.360 5000 +232 233 1 0.287 7500 +234 235 1 0.352 7500 +237 238 1 0.352 5000 +240 241 1 0.40 2500 +242 243 1 0.352 5000 +246 247 1 0.315 5000 +256 257 1 0.315 5000 +262 263 1 0.330 5000 +263 264 1 0.380 5000 +265 266 1 0.352 5000 +267 268 1 0.330 5000 +268 269 1 0.380 5000 +270 271 1 0.341 7500 +272 273 1 0.330 5000 +273 274 1 0.360 5000 +278 279 1 0.352 7500 +282 283 1 0.400 5000 +286 287 1 0.315 5000 +294 295 1 0.330 5000 +295 296 1 0.380 5000 +298 299 1 0.341 7500 +300 301 1 0.330 5000 +301 302 1 0.380 5000 +303 304 1 0.363 7500 + +#ifdef FLEXIBLE +; Side chain bonds + 4 5 1 0.292 1000000 + 7 8 1 0.340 1000000 + 7 9 1 0.340 1000000 + 8 9 1 0.290 1000000 + 20 21 1 0.270 1000000 + 22 23 1 0.270 1000000 + 24 25 1 0.270 1000000 + 35 36 1 0.320 1000000 + 35 37 1 0.300 1000000 + 36 37 1 0.270 1000000 + 46 47 1 0.300 1000000 + 46 48 1 0.300 1000000 + 47 49 1 0.285 1000000 + 48 49 1 0.285 1000000 + 47 48 1 0.300 1000000 + 55 56 1 0.300 1000000 + 55 57 1 0.300 1000000 + 56 58 1 0.285 1000000 + 57 58 1 0.285 1000000 + 56 57 1 0.300 1000000 + 67 68 1 0.335 1000000 + 68 71 1 0.412 1000000 + 70 71 1 0.293 1000000 + 67 70 1 0.404 1000000 + 68 70 1 0.470 1000000 + 72 73 1 0.292 1000000 + 76 77 1 0.270 1000000 + 78 79 1 0.270 1000000 + 84 85 1 0.340 1000000 + 84 86 1 0.340 1000000 + 85 86 1 0.290 1000000 + 94 95 1 0.340 1000000 + 94 96 1 0.340 1000000 + 95 96 1 0.290 1000000 + 99 100 1 0.305 1000000 +103 104 1 0.270 1000000 +105 106 1 0.305 1000000 +114 115 1 0.305 1000000 +121 122 1 0.305 1000000 +126 127 1 0.300 1000000 +126 128 1 0.300 1000000 +127 129 1 0.285 1000000 +128 129 1 0.285 1000000 +127 128 1 0.300 1000000 +131 132 1 0.341 1000000 +137 138 1 0.341 1000000 +147 148 1 0.335 1000000 +148 151 1 0.412 1000000 +150 151 1 0.293 1000000 +147 150 1 0.404 1000000 +148 150 1 0.470 1000000 +153 154 1 0.335 1000000 +154 157 1 0.412 1000000 +156 157 1 0.293 1000000 +153 156 1 0.404 1000000 +154 156 1 0.470 1000000 +168 169 1 0.305 1000000 +186 187 1 0.341 1000000 +194 195 1 0.270 1000000 +206 207 1 0.341 1000000 +208 209 1 0.305 1000000 +210 211 1 0.270 1000000 +214 215 1 0.292 1000000 +220 221 1 0.270 1000000 +228 229 1 0.341 1000000 +230 231 1 0.292 1000000 +244 245 1 0.270 1000000 +247 248 1 0.335 1000000 +248 251 1 0.412 1000000 +250 251 1 0.293 1000000 +247 250 1 0.404 1000000 +248 250 1 0.470 1000000 +252 253 1 0.292 1000000 +254 255 1 0.270 1000000 +257 258 1 0.335 1000000 +258 261 1 0.412 1000000 +260 261 1 0.293 1000000 +257 260 1 0.404 1000000 +258 260 1 0.470 1000000 +276 277 1 0.305 1000000 +280 281 1 0.292 1000000 +284 285 1 0.270 1000000 +287 288 1 0.335 1000000 +288 291 1 0.412 1000000 +290 291 1 0.293 1000000 +287 290 1 0.404 1000000 +288 290 1 0.470 1000000 +292 293 1 0.341 1000000 +#endif + +[ constraints ] + 15 299 1 0.24 ; Disulfide bridge + 75 271 1 0.24 ; Disulfide bridge +159 191 1 0.24 ; Disulfide bridge +183 219 1 0.24 ; Disulfide bridge + +; Backbone bonds + 10 11 1 0.33 + 11 14 1 0.310 + 14 16 1 0.310 + 16 18 1 0.310 + 18 20 1 0.310 + 20 22 1 0.310 + 22 24 1 0.310 + 24 26 1 0.310 + 26 28 1 0.310 + 28 31 1 0.310 + 31 34 1 0.33 + 59 61 1 0.33 + 61 63 1 0.310 + 63 64 1 0.310 + 64 66 1 0.310 + 66 72 1 0.310 + 72 74 1 0.310 + 74 76 1 0.310 + 76 78 1 0.310 + 78 80 1 0.310 + 80 83 1 0.310 + 83 87 1 0.310 + 87 89 1 0.310 + 89 91 1 0.33 +188 190 1 0.33 +190 192 1 0.310 +192 194 1 0.310 +194 196 1 0.310 +196 198 1 0.310 +198 200 1 0.33 +206 208 1 0.33 +208 210 1 0.310 +210 212 1 0.310 +212 214 1 0.310 +214 216 1 0.310 +216 218 1 0.310 +218 220 1 0.310 +220 222 1 0.310 +222 225 1 0.310 +225 228 1 0.310 +228 230 1 0.310 +230 232 1 0.310 +232 234 1 0.33 +237 239 1 0.33 +239 240 1 0.310 +240 242 1 0.310 +242 244 1 0.310 +244 246 1 0.33 +246 252 1 0.33 +252 254 1 0.310 +254 256 1 0.310 +256 262 1 0.310 +262 265 1 0.310 +265 267 1 0.310 +267 270 1 0.33 +278 280 1 0.33 +280 282 1 0.310 +282 284 1 0.310 +284 286 1 0.310 +286 292 1 0.310 +292 294 1 0.33 + +#ifndef FLEXIBLE +; Side chain bonds + 4 5 1 0.292 + 7 8 1 0.340 + 7 9 1 0.340 + 8 9 1 0.290 + 20 21 1 0.270 + 22 23 1 0.270 + 24 25 1 0.270 + 35 36 1 0.320 + 35 37 1 0.300 + 36 37 1 0.270 + 46 47 1 0.300 + 46 48 1 0.300 + 47 49 1 0.285 + 48 49 1 0.285 + 47 48 1 0.300 + 55 56 1 0.300 + 55 57 1 0.300 + 56 58 1 0.285 + 57 58 1 0.285 + 56 57 1 0.300 + 67 68 1 0.335 + 68 71 1 0.412 + 70 71 1 0.293 + 67 70 1 0.404 + 68 70 1 0.470 + 72 73 1 0.292 + 76 77 1 0.270 + 78 79 1 0.270 + 84 85 1 0.340 + 84 86 1 0.340 + 85 86 1 0.290 + 94 95 1 0.340 + 94 96 1 0.340 + 95 96 1 0.290 + 99 100 1 0.305 +103 104 1 0.270 +105 106 1 0.305 +114 115 1 0.305 +121 122 1 0.305 +126 127 1 0.300 +126 128 1 0.300 +127 129 1 0.285 +128 129 1 0.285 +127 128 1 0.300 +131 132 1 0.341 +137 138 1 0.341 +147 148 1 0.335 +148 151 1 0.412 +150 151 1 0.293 +147 150 1 0.404 +148 150 1 0.470 +153 154 1 0.335 +154 157 1 0.412 +156 157 1 0.293 +153 156 1 0.404 +154 156 1 0.470 +168 169 1 0.305 +186 187 1 0.341 +194 195 1 0.270 +206 207 1 0.341 +208 209 1 0.305 +210 211 1 0.270 +214 215 1 0.292 +220 221 1 0.270 +228 229 1 0.341 +230 231 1 0.292 +244 245 1 0.270 +247 248 1 0.335 +248 251 1 0.412 +250 251 1 0.293 +247 250 1 0.404 +248 250 1 0.470 +252 253 1 0.292 +254 255 1 0.270 +257 258 1 0.335 +258 261 1 0.412 +260 261 1 0.293 +257 260 1 0.404 +258 260 1 0.470 +276 277 1 0.305 +280 281 1 0.292 +284 285 1 0.270 +287 288 1 0.335 +288 291 1 0.412 +290 291 1 0.293 +287 290 1 0.404 +288 290 1 0.470 +292 293 1 0.341 +#endif + +[ angles ] +; BBB angles + 6 10 11 10 127 20 + 10 11 14 10 127 20 + 11 14 16 2 96 700 + 14 16 18 2 96 700 + 16 18 20 2 96 700 + 18 20 22 2 96 700 + 20 22 24 2 96 700 + 22 24 26 2 96 700 + 24 26 28 2 96 700 + 26 28 31 2 96 700 + 28 31 34 10 100 20 + 31 34 38 10 100 20 + 54 59 61 10 127 20 + 59 61 63 10 127 20 + 61 63 64 2 96 700 + 63 64 66 2 96 700 + 64 66 72 2 96 700 + 66 72 74 2 96 700 + 72 74 76 2 96 700 + 74 76 78 2 96 700 + 76 78 80 2 96 700 + 78 80 83 2 96 700 + 80 83 87 2 96 700 + 83 87 89 2 96 700 + 87 89 91 10 100 20 + 89 91 93 10 100 20 +186 188 190 10 130 20 +188 190 192 10 134 25 +190 192 194 2 96 700 +192 194 196 2 96 700 +194 196 198 2 96 700 +196 198 200 10 130 20 +198 200 202 10 130 20 +204 206 208 10 127 20 +206 208 210 10 127 20 +208 210 212 2 96 700 +210 212 214 2 96 700 +212 214 216 2 96 700 +214 216 218 2 96 700 +216 218 220 2 96 700 +218 220 222 2 96 700 +220 222 225 2 96 700 +222 225 228 2 96 700 +225 228 230 2 96 700 +228 230 232 2 96 700 +230 232 234 10 100 20 +232 234 236 10 100 20 +236 237 239 10 130 20 +237 239 240 10 130 20 +239 240 242 2 96 700 +240 242 244 2 96 700 +242 244 246 10 130 20 +244 246 252 10 130 20 +246 252 254 10 130 20 +252 254 256 2 96 700 +254 256 262 2 96 700 +256 262 265 2 96 700 +262 265 267 2 96 700 +265 267 270 10 100 20 +267 270 272 10 100 20 +276 278 280 10 127 20 +278 280 282 10 127 20 +280 282 284 2 96 700 +282 284 286 2 96 700 +284 286 292 2 96 700 +286 292 294 10 100 20 +292 294 297 10 100 20 + 1 4 6 10 127 20 + 4 6 10 10 127 20 + 41 43 45 10 100 20 + 43 45 50 10 100 20 + 45 50 53 10 100 20 + 50 53 54 10 100 20 + 53 54 59 10 100 20 + 91 93 97 10 100 20 + 93 97 99 10 100 20 + 97 99 101 10 100 20 +101 103 105 10 100 20 +103 105 107 10 127 20 +105 107 109 10 134 25 +107 109 112 10 127 20 +109 112 114 10 100 20 +118 119 121 10 127 20 +119 121 123 10 127 20 +121 123 125 10 134 25 +123 125 130 10 100 20 +125 130 131 10 100 20 +133 135 137 10 100 20 +135 137 139 10 100 20 +137 139 141 10 100 20 +139 141 143 10 100 20 +152 158 160 10 100 20 +158 160 162 10 127 20 +160 162 164 10 127 20 +184 186 188 10 127 20 +165 168 170 10 127 20 +168 170 172 10 100 20 +170 172 173 10 100 20 +114 116 118 10 100 20 +116 118 119 10 100 20 +162 164 165 10 127 20 +164 165 168 10 127 20 +182 184 186 10 100 20 +200 202 204 10 130 20 +202 204 206 10 127 20 +234 236 237 10 100 20 +272 275 276 10 100 20 +275 276 278 10 100 20 + 34 38 39 10 100 20 + 38 39 41 10 100 20 + 39 41 43 10 100 20 + 99 101 103 10 100 20 +112 114 116 10 100 20 +146 152 158 10 100 20 +172 173 175 10 100 20 +173 175 178 10 127 20 +175 178 180 10 100 20 +178 180 182 10 100 20 +180 182 184 10 100 20 +294 297 298 10 100 20 +297 298 300 10 100 20 +298 300 303 10 127 20 +130 131 133 10 100 20 +131 133 135 10 100 20 +141 143 146 10 100 20 +143 146 152 10 100 20 +270 272 275 10 100 20 + +; BBS angles regular martini + 1 4 5 2 100 25 + 4 6 7 2 100 25 + 10 11 12 2 100 25 + 11 14 15 2 100 25 + 14 16 17 2 100 25 + 16 18 19 2 100 25 + 18 20 21 2 100 25 + 20 22 23 2 100 25 + 22 24 25 2 100 25 + 24 26 27 2 100 25 + 26 28 29 2 100 25 + 28 31 32 2 100 25 + 31 34 35 2 100 25 + 38 39 40 2 100 25 + 39 41 42 2 100 25 + 41 43 44 2 100 25 + 43 45 46 2 100 25 + 45 50 51 2 100 25 + 53 54 55 2 100 25 + 54 59 60 2 100 25 + 59 61 62 2 100 25 + 63 64 65 2 100 25 + 64 66 67 2 100 25 + 66 72 73 2 100 25 + 72 74 75 2 100 25 + 74 76 77 2 100 25 + 76 78 79 2 100 25 + 78 80 81 2 100 25 + 80 83 84 2 100 25 + 83 87 88 2 100 25 + 87 89 90 2 100 25 + 89 91 92 2 100 25 + 91 93 94 2 100 25 + 93 97 98 2 100 25 + 97 99 100 2 100 25 + 99 101 102 2 100 25 +101 103 104 2 100 25 +103 105 106 2 100 25 +105 107 108 2 100 25 +107 109 110 2 100 25 +109 112 113 2 100 25 +112 114 115 2 100 25 +114 116 117 2 100 25 +118 119 120 2 100 25 +119 121 122 2 100 25 +121 123 124 2 100 25 +123 125 126 2 100 25 +130 131 132 2 100 25 +131 133 134 2 100 25 +133 135 136 2 100 25 +135 137 138 2 100 25 +137 139 140 2 100 25 +139 141 142 2 100 25 +141 143 144 2 100 25 +143 146 147 2 100 25 +146 152 153 2 100 25 +152 158 159 2 100 25 +158 160 161 2 100 25 +160 162 163 2 100 25 +164 165 166 2 100 25 +165 168 169 2 100 25 +168 170 171 2 100 25 +172 173 174 2 100 25 +173 175 176 2 100 25 +175 178 179 2 100 25 +178 180 181 2 100 25 +180 182 183 2 100 25 +182 184 185 2 100 25 +184 186 187 2 100 25 +186 188 189 2 100 25 +188 190 191 2 100 25 +190 192 193 2 100 25 +192 194 195 2 100 25 +194 196 197 2 100 25 +196 198 199 2 100 25 +198 200 201 2 100 25 +200 202 203 2 100 25 +202 204 205 2 100 25 +204 206 207 2 100 25 +206 208 209 2 100 25 +208 210 211 2 100 25 +210 212 213 2 100 25 +212 214 215 2 100 25 +214 216 217 2 100 25 +216 218 219 2 100 25 +218 220 221 2 100 25 +220 222 223 2 100 25 +222 225 226 2 100 25 +225 228 229 2 100 25 +228 230 231 2 100 25 +230 232 233 2 100 25 +232 234 235 2 100 25 +236 237 238 2 100 25 +239 240 241 2 100 25 +240 242 243 2 100 25 +242 244 245 2 100 25 +244 246 247 2 100 25 +246 252 253 2 100 25 +252 254 255 2 100 25 +254 256 257 2 100 25 +256 262 263 2 100 25 +262 265 266 2 100 25 +265 267 268 2 100 25 +267 270 271 2 100 25 +270 272 273 2 100 25 +275 276 277 2 100 25 +276 278 279 2 100 25 +278 280 281 2 100 25 +280 282 283 2 100 25 +282 284 285 2 100 25 +284 286 287 2 100 25 +286 292 293 2 100 25 +292 294 295 2 100 25 +297 298 299 2 100 25 +298 300 301 2 100 25 +300 303 304 2 100 25 + +; First SBB regular martini + 2 1 4 2 100 25 + +; SC-BB-BB and BB-BB-SC scFix + 2 1 4 10 100 15 ; SC-BB-BB + 5 4 6 10 100 15 ; SC-BB-BB + 7 6 10 10 100 15 ; SC-BB-BB + 12 11 14 10 100 15 ; SC-BB-BB + 15 14 16 10 100 15 ; SC-BB-BB + 17 16 18 10 100 15 ; SC-BB-BB + 19 18 20 10 100 15 ; SC-BB-BB + 21 20 22 10 100 15 ; SC-BB-BB + 23 22 24 10 100 15 ; SC-BB-BB + 25 24 26 10 100 15 ; SC-BB-BB + 27 26 28 10 100 15 ; SC-BB-BB + 29 28 31 10 100 15 ; SC-BB-BB + 32 31 34 10 100 15 ; SC-BB-BB + 35 34 38 10 100 15 ; SC-BB-BB + 40 39 41 10 100 15 ; SC-BB-BB + 42 41 43 10 100 15 ; SC-BB-BB + 44 43 45 10 100 15 ; SC-BB-BB + 46 45 50 10 100 15 ; SC-BB-BB + 51 50 53 10 100 15 ; SC-BB-BB + 55 54 59 10 100 15 ; SC-BB-BB + 60 59 61 10 100 15 ; SC-BB-BB + 62 61 63 10 100 15 ; SC-BB-BB + 65 64 66 10 100 15 ; SC-BB-BB + 67 66 72 10 100 15 ; SC-BB-BB + 73 72 74 10 100 15 ; SC-BB-BB + 75 74 76 10 100 15 ; SC-BB-BB + 77 76 78 10 100 15 ; SC-BB-BB + 79 78 80 10 100 15 ; SC-BB-BB + 81 80 83 10 100 15 ; SC-BB-BB + 84 83 87 10 100 15 ; SC-BB-BB + 88 87 89 10 100 15 ; SC-BB-BB + 90 89 91 10 100 15 ; SC-BB-BB + 92 91 93 10 100 15 ; SC-BB-BB + 94 93 97 10 100 15 ; SC-BB-BB + 98 97 99 10 100 15 ; SC-BB-BB +100 99 101 10 100 15 ; SC-BB-BB +102 101 103 10 100 15 ; SC-BB-BB +104 103 105 10 100 15 ; SC-BB-BB +106 105 107 10 100 15 ; SC-BB-BB +108 107 109 10 100 15 ; SC-BB-BB +110 109 112 10 100 15 ; SC-BB-BB +113 112 114 10 100 15 ; SC-BB-BB +115 114 116 10 100 15 ; SC-BB-BB +117 116 118 10 100 15 ; SC-BB-BB +120 119 121 10 100 15 ; SC-BB-BB +122 121 123 10 100 15 ; SC-BB-BB +124 123 125 10 100 15 ; SC-BB-BB +126 125 130 10 100 15 ; SC-BB-BB +132 131 133 10 100 15 ; SC-BB-BB +134 133 135 10 100 15 ; SC-BB-BB +136 135 137 10 100 15 ; SC-BB-BB +138 137 139 10 100 15 ; SC-BB-BB +140 139 141 10 100 15 ; SC-BB-BB +142 141 143 10 100 15 ; SC-BB-BB +144 143 146 10 100 15 ; SC-BB-BB +147 146 152 10 100 15 ; SC-BB-BB +153 152 158 10 100 15 ; SC-BB-BB +159 158 160 10 100 15 ; SC-BB-BB +161 160 162 10 100 15 ; SC-BB-BB +163 162 164 10 100 15 ; SC-BB-BB +166 165 168 10 100 15 ; SC-BB-BB +169 168 170 10 100 15 ; SC-BB-BB +171 170 172 10 100 15 ; SC-BB-BB +174 173 175 10 100 15 ; SC-BB-BB +176 175 178 10 100 15 ; SC-BB-BB +179 178 180 10 100 15 ; SC-BB-BB +181 180 182 10 100 15 ; SC-BB-BB +183 182 184 10 100 15 ; SC-BB-BB +185 184 186 10 100 15 ; SC-BB-BB +187 186 188 10 100 15 ; SC-BB-BB +189 188 190 10 100 15 ; SC-BB-BB +191 190 192 10 100 15 ; SC-BB-BB +193 192 194 10 100 15 ; SC-BB-BB +195 194 196 10 100 15 ; SC-BB-BB +197 196 198 10 100 15 ; SC-BB-BB +199 198 200 10 100 15 ; SC-BB-BB +201 200 202 10 100 15 ; SC-BB-BB +203 202 204 10 100 15 ; SC-BB-BB +205 204 206 10 100 15 ; SC-BB-BB +207 206 208 10 100 15 ; SC-BB-BB +209 208 210 10 100 15 ; SC-BB-BB +211 210 212 10 100 15 ; SC-BB-BB +213 212 214 10 100 15 ; SC-BB-BB +215 214 216 10 100 15 ; SC-BB-BB +217 216 218 10 100 15 ; SC-BB-BB +219 218 220 10 100 15 ; SC-BB-BB +221 220 222 10 100 15 ; SC-BB-BB +223 222 225 10 100 15 ; SC-BB-BB +226 225 228 10 100 15 ; SC-BB-BB +229 228 230 10 100 15 ; SC-BB-BB +231 230 232 10 100 15 ; SC-BB-BB +233 232 234 10 100 15 ; SC-BB-BB +235 234 236 10 100 15 ; SC-BB-BB +238 237 239 10 100 15 ; SC-BB-BB +241 240 242 10 100 15 ; SC-BB-BB +243 242 244 10 100 15 ; SC-BB-BB +245 244 246 10 100 15 ; SC-BB-BB +247 246 252 10 100 15 ; SC-BB-BB +253 252 254 10 100 15 ; SC-BB-BB +255 254 256 10 100 15 ; SC-BB-BB +257 256 262 10 100 15 ; SC-BB-BB +263 262 265 10 100 15 ; SC-BB-BB +266 265 267 10 100 15 ; SC-BB-BB +268 267 270 10 100 15 ; SC-BB-BB +271 270 272 10 100 15 ; SC-BB-BB +273 272 275 10 100 15 ; SC-BB-BB +277 276 278 10 100 15 ; SC-BB-BB +279 278 280 10 100 15 ; SC-BB-BB +281 280 282 10 100 15 ; SC-BB-BB +283 282 284 10 100 15 ; SC-BB-BB +285 284 286 10 100 15 ; SC-BB-BB +287 286 292 10 100 15 ; SC-BB-BB +293 292 294 10 100 15 ; SC-BB-BB +295 294 297 10 100 15 ; SC-BB-BB +299 298 300 10 100 15 ; SC-BB-BB +301 300 303 10 100 15 ; SC-BB-BB + 1 4 5 10 100 15 ; BB-BB-SC + 4 6 7 10 100 15 ; BB-BB-SC + 10 11 12 10 100 15 ; BB-BB-SC + 11 14 15 10 100 15 ; BB-BB-SC + 14 16 17 10 100 15 ; BB-BB-SC + 16 18 19 10 100 15 ; BB-BB-SC + 18 20 21 10 100 15 ; BB-BB-SC + 20 22 23 10 100 15 ; BB-BB-SC + 22 24 25 10 100 15 ; BB-BB-SC + 24 26 27 10 100 15 ; BB-BB-SC + 26 28 29 10 100 15 ; BB-BB-SC + 28 31 32 10 100 15 ; BB-BB-SC + 31 34 35 10 100 15 ; BB-BB-SC + 38 39 40 10 100 15 ; BB-BB-SC + 39 41 42 10 100 15 ; BB-BB-SC + 41 43 44 10 100 15 ; BB-BB-SC + 43 45 46 10 100 15 ; BB-BB-SC + 45 50 51 10 100 15 ; BB-BB-SC + 53 54 55 10 100 15 ; BB-BB-SC + 54 59 60 10 100 15 ; BB-BB-SC + 59 61 62 10 100 15 ; BB-BB-SC + 63 64 65 10 100 15 ; BB-BB-SC + 64 66 67 10 100 15 ; BB-BB-SC + 66 72 73 10 100 15 ; BB-BB-SC + 72 74 75 10 100 15 ; BB-BB-SC + 74 76 77 10 100 15 ; BB-BB-SC + 76 78 79 10 100 15 ; BB-BB-SC + 78 80 81 10 100 15 ; BB-BB-SC + 80 83 84 10 100 15 ; BB-BB-SC + 83 87 88 10 100 15 ; BB-BB-SC + 87 89 90 10 100 15 ; BB-BB-SC + 89 91 92 10 100 15 ; BB-BB-SC + 91 93 94 10 100 15 ; BB-BB-SC + 93 97 98 10 100 15 ; BB-BB-SC + 97 99 100 10 100 15 ; BB-BB-SC + 99 101 102 10 100 15 ; BB-BB-SC +101 103 104 10 100 15 ; BB-BB-SC +103 105 106 10 100 15 ; BB-BB-SC +105 107 108 10 100 15 ; BB-BB-SC +107 109 110 10 100 15 ; BB-BB-SC +109 112 113 10 100 15 ; BB-BB-SC +112 114 115 10 100 15 ; BB-BB-SC +114 116 117 10 100 15 ; BB-BB-SC +118 119 120 10 100 15 ; BB-BB-SC +119 121 122 10 100 15 ; BB-BB-SC +121 123 124 10 100 15 ; BB-BB-SC +123 125 126 10 100 15 ; BB-BB-SC +130 131 132 10 100 15 ; BB-BB-SC +131 133 134 10 100 15 ; BB-BB-SC +133 135 136 10 100 15 ; BB-BB-SC +135 137 138 10 100 15 ; BB-BB-SC +137 139 140 10 100 15 ; BB-BB-SC +139 141 142 10 100 15 ; BB-BB-SC +141 143 144 10 100 15 ; BB-BB-SC +143 146 147 10 100 15 ; BB-BB-SC +146 152 153 10 100 15 ; BB-BB-SC +152 158 159 10 100 15 ; BB-BB-SC +158 160 161 10 100 15 ; BB-BB-SC +160 162 163 10 100 15 ; BB-BB-SC +164 165 166 10 100 15 ; BB-BB-SC +165 168 169 10 100 15 ; BB-BB-SC +168 170 171 10 100 15 ; BB-BB-SC +172 173 174 10 100 15 ; BB-BB-SC +173 175 176 10 100 15 ; BB-BB-SC +175 178 179 10 100 15 ; BB-BB-SC +178 180 181 10 100 15 ; BB-BB-SC +180 182 183 10 100 15 ; BB-BB-SC +182 184 185 10 100 15 ; BB-BB-SC +184 186 187 10 100 15 ; BB-BB-SC +186 188 189 10 100 15 ; BB-BB-SC +188 190 191 10 100 15 ; BB-BB-SC +190 192 193 10 100 15 ; BB-BB-SC +192 194 195 10 100 15 ; BB-BB-SC +194 196 197 10 100 15 ; BB-BB-SC +196 198 199 10 100 15 ; BB-BB-SC +198 200 201 10 100 15 ; BB-BB-SC +200 202 203 10 100 15 ; BB-BB-SC +202 204 205 10 100 15 ; BB-BB-SC +204 206 207 10 100 15 ; BB-BB-SC +206 208 209 10 100 15 ; BB-BB-SC +208 210 211 10 100 15 ; BB-BB-SC +210 212 213 10 100 15 ; BB-BB-SC +212 214 215 10 100 15 ; BB-BB-SC +214 216 217 10 100 15 ; BB-BB-SC +216 218 219 10 100 15 ; BB-BB-SC +218 220 221 10 100 15 ; BB-BB-SC +220 222 223 10 100 15 ; BB-BB-SC +222 225 226 10 100 15 ; BB-BB-SC +225 228 229 10 100 15 ; BB-BB-SC +228 230 231 10 100 15 ; BB-BB-SC +230 232 233 10 100 15 ; BB-BB-SC +232 234 235 10 100 15 ; BB-BB-SC +236 237 238 10 100 15 ; BB-BB-SC +239 240 241 10 100 15 ; BB-BB-SC +240 242 243 10 100 15 ; BB-BB-SC +242 244 245 10 100 15 ; BB-BB-SC +244 246 247 10 100 15 ; BB-BB-SC +246 252 253 10 100 15 ; BB-BB-SC +252 254 255 10 100 15 ; BB-BB-SC +254 256 257 10 100 15 ; BB-BB-SC +256 262 263 10 100 15 ; BB-BB-SC +262 265 266 10 100 15 ; BB-BB-SC +265 267 268 10 100 15 ; BB-BB-SC +267 270 271 10 100 15 ; BB-BB-SC +270 272 273 10 100 15 ; BB-BB-SC +275 276 277 10 100 15 ; BB-BB-SC +276 278 279 10 100 15 ; BB-BB-SC +278 280 281 10 100 15 ; BB-BB-SC +280 282 283 10 100 15 ; BB-BB-SC +282 284 285 10 100 15 ; BB-BB-SC +284 286 287 10 100 15 ; BB-BB-SC +286 292 293 10 100 15 ; BB-BB-SC +292 294 295 10 100 15 ; BB-BB-SC +297 298 299 10 100 15 ; BB-BB-SC +298 300 301 10 100 15 ; BB-BB-SC +300 303 304 10 100 15 ; BB-BB-SC + +; Side chain angles + 1 2 3 2 180.000 25.0 + 6 7 8 2 120.000 50.0 + 6 7 9 2 120.000 50.0 + 11 12 13 2 180.000 25.0 + 28 29 30 2 180.000 25.0 + 31 32 33 2 180.000 25.0 + 34 35 36 2 120.000 50.0 + 34 35 37 2 120.000 50.0 + 45 46 47 2 120.000 60.0 + 45 46 48 2 120.000 60.0 + 50 51 52 2 180.000 25.0 + 54 55 56 2 120.000 60.0 + 54 55 57 2 120.000 60.0 + 66 67 68 2 120.000 60.0 + 66 67 70 2 130.000 60.0 + 80 81 82 2 180.000 25.0 + 83 84 85 2 120.000 50.0 + 83 84 86 2 120.000 50.0 + 93 94 95 2 120.000 50.0 + 93 94 96 2 120.000 50.0 +109 110 111 2 180.000 25.0 +125 126 127 2 120.000 60.0 +125 126 128 2 120.000 60.0 +143 144 145 2 180.000 25.0 +146 147 148 2 120.000 60.0 +146 147 150 2 130.000 60.0 +152 153 154 2 120.000 60.0 +152 153 156 2 130.000 60.0 +165 166 167 2 180.000 25.0 +175 176 177 2 180.000 25.0 +222 223 224 2 180.000 25.0 +225 226 227 2 180.000 25.0 +246 247 248 2 120.000 60.0 +246 247 250 2 130.000 60.0 +256 257 258 2 120.000 60.0 +256 257 260 2 130.000 60.0 +262 263 264 2 180.000 25.0 +267 268 269 2 180.000 25.0 +272 273 274 2 180.000 25.0 +286 287 288 2 120.000 60.0 +286 287 290 2 130.000 60.0 +294 295 296 2 180.000 25.0 +300 301 302 2 180.000 25.0 + +[ dihedrals ] + 11 14 16 18 1 -120 400 1 + 14 16 18 20 1 -120 400 1 + 16 18 20 22 1 -120 400 1 + 18 20 22 24 1 -120 400 1 + 20 22 24 26 1 -120 400 1 + 22 24 26 28 1 -120 400 1 + 24 26 28 31 1 -120 400 1 + 61 63 64 66 1 -120 400 1 + 63 64 66 72 1 -120 400 1 + 64 66 72 74 1 -120 400 1 + 66 72 74 76 1 -120 400 1 + 72 74 76 78 1 -120 400 1 + 74 76 78 80 1 -120 400 1 + 76 78 80 83 1 -120 400 1 + 78 80 83 87 1 -120 400 1 + 80 83 87 89 1 -120 400 1 +190 192 194 196 1 -120 400 1 +192 194 196 198 1 -120 400 1 +208 210 212 214 1 -120 400 1 +210 212 214 216 1 -120 400 1 +212 214 216 218 1 -120 400 1 +214 216 218 220 1 -120 400 1 +216 218 220 222 1 -120 400 1 +218 220 222 225 1 -120 400 1 +220 222 225 228 1 -120 400 1 +222 225 228 230 1 -120 400 1 +225 228 230 232 1 -120 400 1 +239 240 242 244 1 -120 400 1 +252 254 256 262 1 -120 400 1 +254 256 262 265 1 -120 400 1 +256 262 265 267 1 -120 400 1 +280 282 284 286 1 -120 400 1 +282 284 286 292 1 -120 400 1 + +; SC-BB-BB-SC scFix + 2 1 4 5 1 10.7 75 1 ; SC-BB-BB-SC + 5 4 6 7 1 38.8 75 1 ; SC-BB-BB-SC + 12 11 14 15 1 -153.1 75 1 ; SC-BB-BB-SC + 15 14 16 17 1 -122.6 75 1 ; SC-BB-BB-SC + 17 16 18 19 1 -137.4 75 1 ; SC-BB-BB-SC + 19 18 20 21 1 -99.9 75 1 ; SC-BB-BB-SC + 21 20 22 23 1 -142.6 75 1 ; SC-BB-BB-SC + 23 22 24 25 1 -143.4 75 1 ; SC-BB-BB-SC + 25 24 26 27 1 -150.6 75 1 ; SC-BB-BB-SC + 27 26 28 29 1 -139.0 75 1 ; SC-BB-BB-SC + 29 28 31 32 1 -121.1 75 1 ; SC-BB-BB-SC + 32 31 34 35 1 -152.0 75 1 ; SC-BB-BB-SC + 40 39 41 42 1 -134.5 75 1 ; SC-BB-BB-SC + 42 41 43 44 1 -166.3 75 1 ; SC-BB-BB-SC + 44 43 45 46 1 19.9 75 1 ; SC-BB-BB-SC + 46 45 50 51 1 -169.2 75 1 ; SC-BB-BB-SC + 55 54 59 60 1 78.5 75 1 ; SC-BB-BB-SC + 60 59 61 62 1 80.1 75 1 ; SC-BB-BB-SC + 65 64 66 67 1 -154.3 75 1 ; SC-BB-BB-SC + 67 66 72 73 1 -164.5 75 1 ; SC-BB-BB-SC + 73 72 74 75 1 -132.2 75 1 ; SC-BB-BB-SC + 75 74 76 77 1 -110.8 75 1 ; SC-BB-BB-SC + 77 76 78 79 1 -141.3 75 1 ; SC-BB-BB-SC + 79 78 80 81 1 -136.6 75 1 ; SC-BB-BB-SC + 81 80 83 84 1 -150.4 75 1 ; SC-BB-BB-SC + 84 83 87 88 1 -168.0 75 1 ; SC-BB-BB-SC + 88 87 89 90 1 -167.6 75 1 ; SC-BB-BB-SC + 90 89 91 92 1 0.1 75 1 ; SC-BB-BB-SC + 92 91 93 94 1 110.7 75 1 ; SC-BB-BB-SC + 94 93 97 98 1 72.8 75 1 ; SC-BB-BB-SC + 98 97 99 100 1 77.6 75 1 ; SC-BB-BB-SC +100 99 101 102 1 -173.5 75 1 ; SC-BB-BB-SC +102 101 103 104 1 -74.6 75 1 ; SC-BB-BB-SC +104 103 105 106 1 10.7 75 1 ; SC-BB-BB-SC +106 105 107 108 1 -8.6 75 1 ; SC-BB-BB-SC +108 107 109 110 1 30.3 75 1 ; SC-BB-BB-SC +110 109 112 113 1 44.6 75 1 ; SC-BB-BB-SC +113 112 114 115 1 113.7 75 1 ; SC-BB-BB-SC +115 114 116 117 1 -128.1 75 1 ; SC-BB-BB-SC +120 119 121 122 1 2.7 75 1 ; SC-BB-BB-SC +122 121 123 124 1 43.4 75 1 ; SC-BB-BB-SC +124 123 125 126 1 36.4 75 1 ; SC-BB-BB-SC +132 131 133 134 1 161.9 75 1 ; SC-BB-BB-SC +134 133 135 136 1 15.9 75 1 ; SC-BB-BB-SC +136 135 137 138 1 31.3 75 1 ; SC-BB-BB-SC +138 137 139 140 1 41.1 75 1 ; SC-BB-BB-SC +140 139 141 142 1 99.6 75 1 ; SC-BB-BB-SC +142 141 143 144 1 -135.6 75 1 ; SC-BB-BB-SC +144 143 146 147 1 -160.7 75 1 ; SC-BB-BB-SC +147 146 152 153 1 -174.5 75 1 ; SC-BB-BB-SC +153 152 158 159 1 138.4 75 1 ; SC-BB-BB-SC +159 158 160 161 1 -4.8 75 1 ; SC-BB-BB-SC +161 160 162 163 1 49.3 75 1 ; SC-BB-BB-SC +166 165 168 169 1 -178.6 75 1 ; SC-BB-BB-SC +169 168 170 171 1 76.4 75 1 ; SC-BB-BB-SC +174 173 175 176 1 45.2 75 1 ; SC-BB-BB-SC +176 175 178 179 1 -6.8 75 1 ; SC-BB-BB-SC +179 178 180 181 1 3.5 75 1 ; SC-BB-BB-SC +181 180 182 183 1 -159.3 75 1 ; SC-BB-BB-SC +183 182 184 185 1 18.3 75 1 ; SC-BB-BB-SC +185 184 186 187 1 -46.2 75 1 ; SC-BB-BB-SC +187 186 188 189 1 69.5 75 1 ; SC-BB-BB-SC +189 188 190 191 1 47.0 75 1 ; SC-BB-BB-SC +191 190 192 193 1 -114.4 75 1 ; SC-BB-BB-SC +193 192 194 195 1 -132.7 75 1 ; SC-BB-BB-SC +195 194 196 197 1 -157.0 75 1 ; SC-BB-BB-SC +197 196 198 199 1 -170.4 75 1 ; SC-BB-BB-SC +199 198 200 201 1 -87.6 75 1 ; SC-BB-BB-SC +201 200 202 203 1 85.2 75 1 ; SC-BB-BB-SC +203 202 204 205 1 138.2 75 1 ; SC-BB-BB-SC +205 204 206 207 1 66.9 75 1 ; SC-BB-BB-SC +207 206 208 209 1 -87.4 75 1 ; SC-BB-BB-SC +209 208 210 211 1 -138.0 75 1 ; SC-BB-BB-SC +211 210 212 213 1 -144.5 75 1 ; SC-BB-BB-SC +213 212 214 215 1 -145.4 75 1 ; SC-BB-BB-SC +215 214 216 217 1 -145.1 75 1 ; SC-BB-BB-SC +217 216 218 219 1 -162.0 75 1 ; SC-BB-BB-SC +219 218 220 221 1 -103.8 75 1 ; SC-BB-BB-SC +221 220 222 223 1 -141.5 75 1 ; SC-BB-BB-SC +223 222 225 226 1 -162.6 75 1 ; SC-BB-BB-SC +226 225 228 229 1 -127.6 75 1 ; SC-BB-BB-SC +229 228 230 231 1 -143.1 75 1 ; SC-BB-BB-SC +231 230 232 233 1 -135.1 75 1 ; SC-BB-BB-SC +233 232 234 235 1 -152.4 75 1 ; SC-BB-BB-SC +241 240 242 243 1 -81.1 75 1 ; SC-BB-BB-SC +243 242 244 245 1 -124.6 75 1 ; SC-BB-BB-SC +245 244 246 247 1 157.0 75 1 ; SC-BB-BB-SC +247 246 252 253 1 89.4 75 1 ; SC-BB-BB-SC +253 252 254 255 1 -140.8 75 1 ; SC-BB-BB-SC +255 254 256 257 1 -133.9 75 1 ; SC-BB-BB-SC +257 256 262 263 1 -123.1 75 1 ; SC-BB-BB-SC +263 262 265 266 1 -156.4 75 1 ; SC-BB-BB-SC +266 265 267 268 1 159.3 75 1 ; SC-BB-BB-SC +268 267 270 271 1 162.7 75 1 ; SC-BB-BB-SC +271 270 272 273 1 -174.1 75 1 ; SC-BB-BB-SC +277 276 278 279 1 35.7 75 1 ; SC-BB-BB-SC +279 278 280 281 1 36.8 75 1 ; SC-BB-BB-SC +281 280 282 283 1 -134.8 75 1 ; SC-BB-BB-SC +283 282 284 285 1 -84.7 75 1 ; SC-BB-BB-SC +285 284 286 287 1 -149.9 75 1 ; SC-BB-BB-SC +287 286 292 293 1 -179.0 75 1 ; SC-BB-BB-SC +293 292 294 295 1 -132.5 75 1 ; SC-BB-BB-SC +299 298 300 301 1 41.6 75 1 ; SC-BB-BB-SC +301 300 303 304 1 -8.7 75 1 ; SC-BB-BB-SC + 6 10 11 12 1 -98.9 75 1 ; BB-BB-BB-SC + 7 6 10 11 1 -100.3 75 1 ; SC-BB-BB-BB + 34 38 39 40 1 138.6 75 1 ; BB-BB-BB-SC + 35 34 38 39 1 -144.1 75 1 ; SC-BB-BB-BB + 50 53 54 55 1 114.9 75 1 ; BB-BB-BB-SC + 51 50 53 54 1 -97.5 75 1 ; SC-BB-BB-BB + 61 63 64 65 1 92.4 75 1 ; BB-BB-BB-SC + 62 61 63 64 1 44.4 75 1 ; SC-BB-BB-BB +116 118 119 120 1 140.2 75 1 ; BB-BB-BB-SC +117 116 118 119 1 -157.4 75 1 ; SC-BB-BB-BB +125 130 131 132 1 44.0 75 1 ; BB-BB-BB-SC +126 125 130 131 1 -26.0 75 1 ; SC-BB-BB-BB +162 164 165 166 1 114.1 75 1 ; BB-BB-BB-SC +163 162 164 165 1 178.3 75 1 ; SC-BB-BB-BB +170 172 173 174 1 153.7 75 1 ; BB-BB-BB-SC +171 170 172 173 1 56.8 75 1 ; SC-BB-BB-BB +234 236 237 238 1 80.8 75 1 ; BB-BB-BB-SC +235 234 236 237 1 -115.7 75 1 ; SC-BB-BB-BB +237 239 240 241 1 25.4 75 1 ; BB-BB-BB-SC +238 237 239 240 1 104.0 75 1 ; SC-BB-BB-BB +272 275 276 277 1 134.9 75 1 ; BB-BB-BB-SC +273 272 275 276 1 31.9 75 1 ; SC-BB-BB-BB +294 297 298 299 1 130.9 75 1 ; BB-BB-BB-SC +295 294 297 298 1 37.9 75 1 ; SC-BB-BB-BB + +[ exclusions ] + 6 7 8 9 + 7 8 9 + 8 9 + 34 35 36 37 + 35 36 37 + 36 37 + 45 46 47 48 49 + 46 47 48 49 + 47 48 49 + 48 49 + 54 55 56 57 58 + 55 56 57 58 + 56 57 58 + 57 58 + 66 67 68 69 70 71 + 67 68 69 70 71 + 68 69 70 71 + 69 70 71 + 70 71 + 83 84 85 86 + 84 85 86 + 85 86 + 93 94 95 96 + 94 95 96 + 95 96 +125 126 127 128 129 +126 127 128 129 +127 128 129 +128 129 +146 147 148 149 150 151 +147 148 149 150 151 +148 149 150 151 +149 150 151 +150 151 +152 153 154 155 156 157 +153 154 155 156 157 +154 155 156 157 +155 156 157 +156 157 +246 247 248 249 250 251 +247 248 249 250 251 +248 249 250 251 +249 250 251 +250 251 +256 257 258 259 260 261 +257 258 259 260 261 +258 259 260 261 +259 260 261 +260 261 +286 287 288 289 290 291 +287 288 289 290 291 +288 289 290 291 +289 290 291 +290 291 + +; Go model exclusion + 16 6 + 18 6 + 18 10 + 20 11 + 22 14 + 24 16 + 26 18 + 28 20 + 31 22 + 34 24 + 38 26 + 39 26 + 41 28 + 45 38 + 54 43 + 59 41 + 59 43 + 61 20 + 61 26 + 61 28 + 61 41 + 64 53 + 64 54 + 66 26 + 66 39 + 66 54 + 66 59 + 72 11 + 72 20 + 72 26 + 72 61 + 74 63 + 76 64 + 78 18 + 78 66 + 80 72 + 83 74 + 87 76 + 89 78 + 91 78 + 91 80 + 93 1 + 93 4 + 93 6 + 93 11 + 93 18 + 93 72 + 93 78 + 93 80 + 97 1 + 97 4 + 99 1 + 99 6 +101 1 +103 89 +107 87 +118 109 +119 109 +119 112 +121 105 +121 107 +121 109 +121 112 +123 105 +123 107 +123 112 +125 103 +125 105 +130 89 +130 99 +130 103 +131 6 +131 18 +131 78 +131 87 +131 89 +131 93 +131 97 +131 99 +133 76 +133 78 +133 87 +135 87 +135 89 +135 103 +135 105 +135 107 +135 123 +135 125 +137 123 +137 125 +139 112 +139 119 +139 121 +139 123 +141 119 +141 121 +141 125 +143 116 +143 119 +152 137 +152 139 +158 125 +158 141 +162 121 +162 141 +165 121 +168 118 +168 119 +168 141 +168 143 +170 143 +173 141 +173 143 +173 158 +175 143 +175 146 +178 146 +178 152 +178 158 +178 160 +180 146 +180 152 +182 152 +186 152 +186 160 +186 178 +190 125 +190 141 +194 186 +196 125 +196 130 +196 137 +196 158 +196 186 +198 99 +198 101 +198 103 +198 105 +198 125 +198 130 +200 99 +200 192 +202 1 +202 6 +202 99 +206 18 +206 24 +206 26 +206 34 +206 99 +206 131 +208 31 +208 34 +210 186 +210 194 +210 196 +212 131 +212 137 +212 196 +214 34 +214 39 +214 206 +216 208 +218 137 +218 152 +218 196 +218 210 +220 66 +220 133 +220 137 +220 212 +222 34 +222 38 +222 39 +222 45 +222 214 +225 152 +225 182 +225 216 +228 137 +228 152 +228 218 +230 45 +230 50 +230 54 +230 220 +232 45 +232 50 +232 222 +234 225 +239 54 +239 230 +240 54 +240 64 +240 66 +240 76 +240 230 +244 228 +246 66 +246 87 +246 133 +246 135 +246 228 +246 230 +254 83 +254 87 +256 64 +256 76 +256 240 +256 242 +262 242 +262 244 +262 246 +265 252 +267 83 +267 254 +270 83 +270 254 +270 256 +272 242 +272 256 +272 262 +276 267 +280 59 +280 63 +280 64 +280 74 +280 270 +284 11 +286 11 +286 63 +286 72 +286 74 +286 80 +286 276 +292 11 +292 20 +292 61 +292 63 +292 72 +294 11 +294 282 +303 20 +303 22 +303 28 +303 292 + +[ dihedrals ] + 49 47 48 46 2 180.0 50.0 + 58 56 57 55 2 180.0 50.0 + 71 70 68 67 2 180.0 100.0 +129 127 128 126 2 180.0 50.0 +151 150 148 147 2 180.0 100.0 +157 156 154 153 2 180.0 100.0 +251 250 248 247 2 180.0 100.0 +261 260 258 257 2 180.0 100.0 +291 290 288 287 2 180.0 100.0 + +[ virtual_sitesn ] + 69 2 71 70 68 67 +149 2 151 150 148 147 +155 2 157 156 154 153 +249 2 251 250 248 247 +259 2 261 260 258 257 +289 2 291 290 288 287 + +; Virtual go site +305 1 1 +306 1 4 +307 1 6 +308 1 10 +309 1 11 +310 1 14 +311 1 16 +312 1 18 +313 1 20 +314 1 22 +315 1 24 +316 1 26 +317 1 28 +318 1 31 +319 1 34 +320 1 38 +321 1 39 +322 1 41 +323 1 43 +324 1 45 +325 1 50 +326 1 53 +327 1 54 +328 1 59 +329 1 61 +330 1 63 +331 1 64 +332 1 66 +333 1 72 +334 1 74 +335 1 76 +336 1 78 +337 1 80 +338 1 83 +339 1 87 +340 1 89 +341 1 91 +342 1 93 +343 1 97 +344 1 99 +345 1 101 +346 1 103 +347 1 105 +348 1 107 +349 1 109 +350 1 112 +351 1 114 +352 1 116 +353 1 118 +354 1 119 +355 1 121 +356 1 123 +357 1 125 +358 1 130 +359 1 131 +360 1 133 +361 1 135 +362 1 137 +363 1 139 +364 1 141 +365 1 143 +366 1 146 +367 1 152 +368 1 158 +369 1 160 +370 1 162 +371 1 164 +372 1 165 +373 1 168 +374 1 170 +375 1 172 +376 1 173 +377 1 175 +378 1 178 +379 1 180 +380 1 182 +381 1 184 +382 1 186 +383 1 188 +384 1 190 +385 1 192 +386 1 194 +387 1 196 +388 1 198 +389 1 200 +390 1 202 +391 1 204 +392 1 206 +393 1 208 +394 1 210 +395 1 212 +396 1 214 +397 1 216 +398 1 218 +399 1 220 +400 1 222 +401 1 225 +402 1 228 +403 1 230 +404 1 232 +405 1 234 +406 1 236 +407 1 237 +408 1 239 +409 1 240 +410 1 242 +411 1 244 +412 1 246 +413 1 252 +414 1 254 +415 1 256 +416 1 262 +417 1 265 +418 1 267 +419 1 270 +420 1 272 +421 1 275 +422 1 276 +423 1 278 +424 1 280 +425 1 282 +426 1 284 +427 1 286 +428 1 292 +429 1 294 +430 1 297 +431 1 298 +432 1 300 +433 1 303 + diff --git a/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/topol.top b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/topol.top new file mode 100644 index 000000000..c17043808 --- /dev/null +++ b/vermouth/tests/data/integration_tests/tier-1/lysozyme_GO_internal/martinize2/topol.top @@ -0,0 +1,9 @@ +#define GO_VIRT +#include "martini.itp" +#include "molecule.itp" + +[ system ] +Title of the system + +[ molecules ] +molecule 1 diff --git a/vermouth/tests/data/test_molecule_contacts.out b/vermouth/tests/data/test_molecule_contacts.out new file mode 100644 index 000000000..de96ba2f3 --- /dev/null +++ b/vermouth/tests/data/test_molecule_contacts.out @@ -0,0 +1,23 @@ +Go contact map calculated with vermouth 0.12.1.dev27 + +Residue-Residue Contacts + +ID - atom identification +I1,I2 - serial residue id +AA - 3-letter code of aminoacid +C - chain +I(PDB) - residue number in PDB file +DCA - distance between CA +CMs - OV , CSU , oCSU , rCSU + (CSU does not take into account chemical properties of atoms) +rCSU - net contact from rCSU +Count - number of contacts between residues + + ID I1 AA C I(PDB) I2 AA C I(PDB) DCA CMs rCSU Count +======================================================================================= +R 1 1 res0 A 1 2 res1 A 2 55.9017 0 1 0 0 0 66 +R 2 2 res1 A 2 1 res0 A 1 55.9017 0 1 0 0 0 227 +R 3 2 res1 A 2 3 res2 A 3 55.9017 0 1 0 0 0 146 +R 4 3 res2 A 3 2 res1 A 2 55.9017 0 1 0 0 0 227 +R 5 3 res2 A 3 4 res0 A 4 70.7107 0 1 0 0 0 226 +R 6 4 res0 A 4 3 res2 A 3 70.7107 0 1 0 0 0 227 diff --git a/vermouth/tests/datafiles.py b/vermouth/tests/datafiles.py index 23e6eaf8f..002d0d53a 100644 --- a/vermouth/tests/datafiles.py +++ b/vermouth/tests/datafiles.py @@ -51,6 +51,8 @@ # Mappings MAP_UNIVERSAL_TEST_PEPPLANE = TEST_DATA / 'mappings' / 'universal-test' +# contact map +TEST_MOLECULE_CONTACT_MAP = TEST_DATA / 'test_molecule_contacts.out' # Clean the namespace so only the data file variables can be imported. # An other option would be to define __all__, but it is easy to forget to add diff --git a/vermouth/tests/helper_functions.py b/vermouth/tests/helper_functions.py index 3e44c81d9..12a7ca5a7 100644 --- a/vermouth/tests/helper_functions.py +++ b/vermouth/tests/helper_functions.py @@ -190,27 +190,36 @@ def test_molecule(scope='function'): molecule.meta['test'] = True # The node keys should not be in a sorted order as it would mask any issue # due to the keys being accidentally sorted. - molecule.add_node(2, atomname='SC2', - position=np.array([0., 1.0, 0.0]), resid=1) - molecule.add_node(0, atomname='BB', - position=np.array([0., 0., 0.]), resid=1) - molecule.add_node(1, atomname='SC1', - position=np.array([0., 0.5, 0.0]), resid=1) - - molecule.add_node(3, atomname='BB', position=np.array( - [0.5, 0.0, 0.0]), resid=2) - molecule.add_node(4, atomname='SC1', position=np.array( - [0.5, 0.5, 0.0]), resid=2) - - molecule.add_node(5, atomname='BB', position=np.array( - [1.0, 0.0, 0.0]), resid=3) - - molecule.add_node(6, atomname='BB', position=np.array( - [1.5, 0.0, 0.0]), resid=4) - molecule.add_node(7, atomname='SC1', position=np.array( - [1.5, 0.5, 0.0]), resid=4) - molecule.add_node(8, atomname='SC2', position=np.array( - [1.5, 1.0, 0.0]), resid=4) + molecule.add_node(2, atomname='SC2', resname='res0', chain='A', + position=np.array([0., 1.0, 0.0]), resid=1, + _res_serial=0) + molecule.add_node(0, atomname='BB', resname='res0', chain='A', + position=np.array([0., 0., 0.]), resid=1, + _res_serial=0) + molecule.add_node(1, atomname='SC1', resname='res0', chain='A', + position=np.array([0., 0.5, 0.0]), resid=1, + _res_serial=0) + + molecule.add_node(3, atomname='BB', resname='res1', chain='A', + position=np.array([0.5, 0.0, 0.0]), resid=2, + _res_serial=1) + molecule.add_node(4, atomname='SC1', resname='res1', chain='A', + position=np.array([0.5, 0.5, 0.0]), resid=2, + _res_serial=1) + + molecule.add_node(5, atomname='BB', resname='res2', chain='A', + position=np.array([1.0, 0.0, 0.0]), resid=3, + _res_serial=2) + + molecule.add_node(6, atomname='BB', resname='res0', chain='A', + position=np.array([1.5, 0.0, 0.0]), resid=4, + _res_serial=3) + molecule.add_node(7, atomname='SC1', resname='res0', chain='A', + position=np.array([1.5, 0.5, 0.0]), resid=4, + _res_serial=3) + molecule.add_node(8, atomname='SC2', resname='res0', chain='A', + position=np.array([1.5, 1.0, 0.0]), resid=4, + _res_serial=3) molecule.add_edge(0, 1) molecule.add_edge(0, 2) diff --git a/vermouth/tests/integration_tests/test_integration.py b/vermouth/tests/integration_tests/test_integration.py index 6d06a1e7a..5ef49efd8 100644 --- a/vermouth/tests/integration_tests/test_integration.py +++ b/vermouth/tests/integration_tests/test_integration.py @@ -136,10 +136,22 @@ def compare_goatomtypes(fileref, filecomp): for key in ref.keys(): assert ref[key] == compare[key] #assert correct atom definition string +def compare_written_contact_map(fileref, filecomp): + with open(fileref) as f0: + ref_lines = f0.readlines() + + with open(filecomp) as f1: + comp_lines = f1.readlines() + + # compare from line 1 otherwise we compare martinize version + for (ref, comp) in zip(ref_lines[1:], comp_lines[1:]): + assert ref == comp + GOCOMPARERS = {'go_nbparams.itp': compare_nbparams, 'virtual_sites_nonbond_params.itp': compare_nbparams, 'go_atomtypes.itp': compare_goatomtypes, - 'virtual_sites_atomtypes.itp': compare_goatomtypes} + 'virtual_sites_atomtypes.itp': compare_goatomtypes, + 'martinize_contact_map.out': compare_written_contact_map} def _interaction_equal(interaction1, interaction2): """ @@ -172,7 +184,8 @@ def _interaction_equal(interaction1, interaction2): ['tier-1', 'EN_chain'], ['tier-1', 'EN_region'], ['tier-1', 'hst5'], - ['tier-1', '1UBQ'] + ['tier-1', '1UBQ'], + ['tier-1', 'lysozyme_GO_internal'] # ['tier-2', 'barnase_barstar'], # ['tier-2', 'dna'], # ['tier-2', 'gpa_dimer'], diff --git a/vermouth/tests/rcsu/test_contact_map.py b/vermouth/tests/rcsu/test_contact_map.py new file mode 100644 index 000000000..a75fa8c45 --- /dev/null +++ b/vermouth/tests/rcsu/test_contact_map.py @@ -0,0 +1,445 @@ +# -*- coding: utf-8 -*- +# Copyright 2025 University of Groningen +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +""" +Unit tests for the Go contact map generator. +""" + +import pytest +import numpy as np +from vermouth.rcsu import contact_map +from collections import defaultdict +from vermouth.graph_utils import make_residue_graph +from scipy.spatial import cKDTree as KDTree +from vermouth.rcsu.contact_map import GenerateContactMap +from vermouth.tests.helper_functions import test_molecule, equal_graphs, create_sys_all_attrs +from vermouth.tests.datafiles import TEST_MOLECULE_CONTACT_MAP +from vermouth.file_writer import DeferredFileWriter + +@pytest.mark.parametrize('resname, atomname, expected', + ( + ('TRP', 'N', 1.64), + ('TRP', 'NON', 0.00), + ('NON', 'N', 0.00), + ('NON', 'NON', 0.00) + )) +def test_get_vdw_radius(resname, atomname, expected): + # test that we get the correct vdw radii and errors in resname/atomname are handled correctly + result = contact_map._get_vdw_radius(resname, atomname) + assert result == expected + + +@pytest.mark.parametrize('resname, atomname, expected', + ( + ('TRP', 'N', 3), + ('TRP', 'NON', 0), + ('NON', 'N', 0), + ('NON', 'NON', 0) + )) +def test_get_atype(resname, atomname, expected): + result = contact_map._get_atype(resname, atomname) + assert result == expected + +def test_surface_generation(): + # test that a surface is generated with the correct points + + position = np.array([1, 1, 1]) + + surface = contact_map._make_surface(position, 13, 21, 1) + + assert len(surface) == 21 + + first_point = [1. , 1. , 2. ] + last_point = [1.42591771, 1. , 0.0952381 ] + + test_points = [first_point, last_point] + + for i, j in enumerate([surface[0], surface[-1]]): + assert j == pytest.approx(test_points[i]) + + +@pytest.mark.parametrize('norm, expected', ( + (False, + np.array([[1, 0, 0, 0, 0], + [0, 8, 0, 0, 0], + [0, 0, 27, 0, 0], + [0, 0, 0, 36, 0], + [0, 0, 0, 0, 80]] + ) + ), + (True, + np.array([[1, 0, 0, 0, 0], + [0, 1, 0, 0, 0], + [0, 0, 1, 0, 0], + [0, 0, 0, 1, 0], + [0, 0, 0, 0, 1]] + ) + ) + )) +def test_atom2res(norm, expected): + # test that atomic resolution arrays get mapped correctly to their residues and are normalised if required + + arrin = np.array([[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 3, 3, 3, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 3, 3, 3, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 3, 3, 3, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 4, 4, 4, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 4, 4, 4, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 4, 4, 4, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 5, 5, 5], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 5, 5, 5], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 5, 5, 5], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 5, 5, 5], + ]) + + nres = 5 + res_map = contact_map.make_atom_map([0, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4]) + res_array = contact_map.atom2res(arrin, nres, res_map, norm) + + assert np.allclose(res_array, expected) + +def test_make_atom_map(): + # test that the atom_map defaultdict is generated correctly + + input = [0, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4] + result = contact_map.make_atom_map(input) + + expected = defaultdict(list, {0: np.array([0]), + 1: np.array([1, 2]), + 2: np.array([3, 4, 5]), + 3: np.array([6, 7, 8]), + 4: np.array([9, 10, 11, 12])}) + + for key, value in result.items(): + assert key in expected.keys() + + +def test_contact_info(test_molecule): + # test we get the expected input data from a molecule + + result = contact_map._contact_info(test_molecule) + + vdw_list, atypes, coords, res_serial, resids, chains, resnames, res_idx, ca_pos, nresidues, G = result + + assert nresidues == 4 + + assert np.allclose(vdw_list, [0]*len(test_molecule)) + assert np.allclose(atypes, [0]*len(test_molecule)) + + assert np.allclose(coords, np.stack([test_molecule.nodes[node]['position']*10 for node in sorted(test_molecule.nodes)])) + + assert np.allclose(res_serial, np.array([0, 0, 0, 1, 1, 2, 3, 3, 3])) + assert np.allclose(resids, np.array([1, 2, 3, 4])) + assert np.allclose(res_idx, np.array([0, 1, 2, 3])) + + assert len(ca_pos) == 0 + + assert set(chains) & set(['A']*nresidues) + assert set(resnames) & set(['res0', 'res1', 'res2', 'res3']) + + assert equal_graphs(make_residue_graph(test_molecule), G) + + +def test_calculate_overlap(test_molecule): + # test the overlap is calculated correctly + + result = contact_map._contact_info(test_molecule) + points = result[2] + tree = KDTree(points) + vdw_list = [7] * len(points) + natoms = len(points) + vdw_max = 20 + alpha = 1 + + overlaps = contact_map._calculate_overlap(tree, vdw_list, natoms, vdw_max, alpha) + + expected = np.array([[0., 1., 1., 1., 1., 1., 0., 0., 0.], + [1., 0., 1., 1., 1., 1., 0., 0., 0.], + [1., 1., 0., 1., 1., 0., 0., 0., 0.], + [1., 1., 1., 0., 1., 1., 1., 1., 0.], + [1., 1., 1., 1., 0., 1., 1., 1., 1.], + [1., 1., 0., 1., 1., 0., 1., 1., 1.], + [0., 0., 0., 1., 1., 1., 0., 1., 1.], + [0., 0., 0., 1., 1., 1., 1., 0., 1.], + [0., 0., 0., 0., 1., 1., 1., 1., 0.]]) + + assert np.allclose(overlaps, expected) + + +def test_calculate_csu(test_molecule): + # test that the csu contacts are found correctly + + result = contact_map._contact_info(test_molecule) + points = result[2] + + vdw_list = [7] * len(points) + fiba, fibb = 13, 21 + natoms = len(points) + tree = KDTree(points) + vdw_max = 20 + water_radius = 1 + + csu_contacts = contact_map._calculate_csu(points, + vdw_list, + fiba, + fibb, + natoms, + tree, + vdw_max, + water_radius) + + # these are the values that sphere points might have contacts with for each point above. + expected = np.array([[-1, 1, 3, -1, 1, -1, 1, 3, -1, 1, 3, 1, 3, -1, 1, 3, -1, 1, -1, 1, 3], + [-1, 2, 0, -1, 2, 0, 2, 4, 0, 2, 0, 2, 4, 0, 2, 0, -1, 2, 0, 2, 4], + [-1, -1, 1, -1, -1, 1, -1, 4, 1, -1, 1, -1, 4, 1, -1, 1, -1, -1, 1, -1, -1], + [-1, 4, 5, 0, 4, -1, 0, 5, 0, 4, 5, 0, 5, 0, 4, 5, 0, 4, -1, 0, 5], + [-1, -1, 3, 1, 7, 3, 1, 5, 1, 8, 3, 1, 5, 1, 2, 3, 1, 8, 3, 1, -1], + [-1, -1, 6, 3, 6, -1, 3, 6, 3, 6, 6, 3, 6, 3, 4, 6, 3, 6, -1, 3, 6], + [-1, 7, -1, 5, 7, -1, 5, -1, 5, 7, -1, 5, -1, 5, 7, -1, 5, 7, -1, 5, -1], + [-1, 8, 6, 4, 8, 6, 8, -1, 6, 8, 6, 8, -1, 6, 8, 6, 5, 8, 6, 8, -1], + [-1, -1, 7, -1, -1, 7, -1, -1, 7, -1, 7, -1, -1, 7, -1, 7, 4, -1, 7, -1, -1]]) + + assert np.allclose(csu_contacts, expected) + +def test_contact_types(test_molecule): + + result = contact_map._contact_info(test_molecule) + points = result[2] + + vdw_list = [7] * len(points) + fiba, fibb = 13, 21 + natoms = len(points) + tree = KDTree(points) + vdw_max = 20 + water_radius = 1 + + hits = contact_map._calculate_csu(points, + vdw_list, + fiba, + fibb, + natoms, + tree, + vdw_max, + water_radius) + + + natoms = len(hits) + # this is slightly dodgy, but we get away with it because it's < 10. gives some variety at least + atypes = np.arange(natoms) + + expected = [np.array([[0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 8., 0., 3., 0., 0., 0., 0.], + [0., 7., 0., 0., 2., 0., 0., 0., 0.], + [0., 0., 0., 0., 5., 6., 0., 0., 0.], + [0., 7., 1., 5., 0., 2., 0., 1., 2.], + [0., 0., 0., 7., 1., 0., 9., 0., 0.], + [0., 0., 0., 0., 0., 7., 0., 5., 0.], + [0., 0., 0., 0., 1., 1., 7., 0., 8.], + [0., 0., 0., 0., 1., 0., 0., 7., 0.]]), + np.array([[0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 8., 0., 0., 0., 0., 0., 0.], + [0., 7., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 2., 0., 0., 0.], + [0., 0., 0., 0., 1., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 0., 0., 0., 0.]]), + np.array([[0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 3., 0., 0., 0., 0.], + [0., 0., 0., 0., 2., 0., 0., 0., 0.], + [0., 0., 0., 0., 5., 6., 0., 0., 0.], + [0., 7., 1., 5., 0., 0., 0., 0., 0.], + [0., 0., 0., 7., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 0., 0., 0., 0.], + [0., 0., 0., 0., 0., 0., 0., 0., 0.]])] + + contact_arrays = contact_map._contact_types(hits, natoms, atypes) + + for i, j in enumerate(contact_arrays): + assert np.allclose(j, expected[i]) + + +def test_calculate_contacts(test_molecule): + + result = contact_map._contact_info(test_molecule) + points = result[2] + res_serial = result[3] + nresidues = result[9] + + vdw_list = [7] * len(points) + atypes = np.arange(len(points)) + + expected = [np.array([[0., 0., 0., 0.], + [0., 0., 0., 0.], + [0., 0., 0., 0.], + [0., 0., 0., 0.]]), + np.array([[449., 66., 0., 0.], + [227., 287., 146., 0.], + [ 0., 227., 0., 226.], + [ 0., 0., 227., 817.]]), + np.array([[449., 0., 0., 0.], + [ 0., 0., 0., 0.], + [ 0., 0., 0., 0.], + [ 0., 0., 0., 0.]]), + np.array([[ 0., 66., 0., 0.], + [227., 287., 146., 0.], + [ 0., 227., 0., 0.], + [ 0., 0., 0., 0.]])] + + + contact_arrays = contact_map._calculate_contacts(vdw_list, atypes, points, res_serial, nresidues) + + for i, j in enumerate(contact_arrays): + assert np.allclose(j, expected[i]) + +def test_get_contacts(test_molecule): + + result = contact_map._contact_info(test_molecule) + points = result[2] + res_serial = result[3] + res_idx = result[7] + nresidues = result[9] + molecule_graph = result[10] + + vdw_list = [7] * len(points) + atypes = np.arange(len(points)) + + overlaps, contacts, stabilisers, destabilisers = contact_map._calculate_contacts(vdw_list, atypes, points, + res_serial, nresidues) + + # add something interesting to overlaps otherwise we get nothing + overlaps = np.array([[0., 1., 0., 0.], + [0., 1., 1., 0.], + [0., 1., 1., 0.], + [0., 0., 1., 0.]]) + + contacts_list, all_contacts = contact_map._get_contacts(nresidues, overlaps, contacts, stabilisers, destabilisers, + res_idx, molecule_graph) + + expected_all_contacts = [[1, 2, 0, 1, 1.0, 66.0, 0.0, False], + [2, 1, 1, 0, 0.0, 227.0, 0.0, False], + [2, 3, 1, 2, 1.0, 146.0, 0.0, False], + [3, 2, 2, 1, 1.0, 227.0, 0.0, False], + [3, 4, 2, 3, 0.0, 226.0, 0.0, False], + [4, 3, 3, 2, 1.0, 227.0, 0.0, False]] + + expected_contacts_list = [[1, "A", 2, "A"], + [2, "A", 3, "A"], + [3, "A", 2, "A"], + [4, "A", 3, "A"]] + for i, j in zip([contacts_list, all_contacts], [expected_contacts_list, expected_all_contacts]): + for k, l in zip(i, j): + assert list(k) == list(l) + +def test_write_contacts(test_molecule, tmp_path): + + result = contact_map._contact_info(test_molecule) + points = result[2] + res_serial = result[3] + res_idx = result[7] + nresidues = result[9] + molecule_graph = result[10] + vdw_list = [7] * len(points) + atypes = np.arange(len(points)) + + # make some fake ca positions from the COGs of the residues + ca_pos = [] + for residue in molecule_graph.nodes: + subgraph = molecule_graph.nodes[residue]['graph'] + pos = [] + for atom in sorted(subgraph.nodes): + pos.append(subgraph.nodes[atom]['position']*10) + ca_pos.append(np.mean(np.stack(pos), axis=0)) + + overlaps, contacts, stabilisers, destabilisers = contact_map._calculate_contacts(vdw_list, atypes, points, + res_serial, nresidues) + + _, all_contacts = contact_map._get_contacts(nresidues, overlaps, contacts, stabilisers, destabilisers, + res_idx, molecule_graph) + + with open(TEST_MOLECULE_CONTACT_MAP) as expectedfile: + expected_lines = expectedfile.readlines() + + outpath = tmp_path / 'contacts.out' + + contact_map._write_contacts(outpath, + all_contacts, + ca_pos, + molecule_graph) + DeferredFileWriter().write() + + with open(str(outpath)) as infile: + written_lines = infile.readlines() + + # skip the first line here because it's the vermouth version + for line, expected_line in zip(written_lines[1:], expected_lines[1:]): + assert line == expected_line + + +@pytest.mark.parametrize('write_out', + ((False), + (True)) + ) +def test_do_contacts(test_molecule, tmp_path, write_out): + + if write_out: + outpath = str(tmp_path / 'contacts.out') + else: + outpath = False + + contacts = contact_map.do_contacts(test_molecule, outpath) + + # because of the vdw radii we actually expect no contacts + assert len(contacts) == len([]) == 0 + + if write_out: + DeferredFileWriter().write() + + with open(TEST_MOLECULE_CONTACT_MAP) as expectedfile: + expected_lines = expectedfile.readlines() + + with open(str(outpath)) as infile: + written_lines = infile.readlines() + + # skip the first line here because it's the vermouth version + # this will actually just check that the header is written because no contacts are found + for line, expected_line in zip(written_lines[1:], expected_lines[1:]): + assert line == expected_line + +def test_processor(test_molecule): + # these don't actually matter because the processor only need coordinates + atypes = {0: "P1", 1: "SN4a", 2: "SN4a", + 3: "SP1", 4: "C1", + 5: "TP1", + 6: "P1", 7: "SN3a", 8: "SP4"} + secstruc = {1: "H", 2: "H", 3: "H", 4: "H"} + + system = create_sys_all_attrs(test_molecule, + moltype="molecule_0", + secstruc=secstruc, + defaults={"chain": "A"}, + attrs={"atype": atypes}) + assert len(system.go_params["go_map"]) == 0 + + processor = GenerateContactMap(write_file=False) + processor.run_system(system) + + # really just matters that after the processor has been run a list has been added to the dictionary + assert len(system.go_params["go_map"]) == 1 + diff --git a/vermouth/tests/rcsu/test_go_structure_bias.py b/vermouth/tests/rcsu/test_go_structure_bias.py index 75f4bbead..3ca3a853a 100644 --- a/vermouth/tests/rcsu/test_go_structure_bias.py +++ b/vermouth/tests/rcsu/test_go_structure_bias.py @@ -20,8 +20,7 @@ def test_compute_go_interaction(test_molecule): system = vermouth.System() system.add_molecule(test_molecule) - go_processor = ComputeStructuralGoBias(contact_map=None, - cutoff_short=None, + go_processor = ComputeStructuralGoBias(cutoff_short=None, cutoff_long=None, go_eps=2.1, res_dist=None, @@ -147,14 +146,71 @@ def test_contact_selector(test_molecule, # generate the virtual sites VirtualSiteCreator().run_system(system) + # add the contacts to the system + system.go_params["go_map"] = [cmap] # initialize the Go processor - go_processor = ComputeStructuralGoBias(contact_map=cmap, - cutoff_short=cshort, + go_processor = ComputeStructuralGoBias(cutoff_short=cshort, cutoff_long=clong, go_eps=2.1, res_dist=rdist, - moltype="mol_0") + moltype="mol_0", + system=system) go_processor.res_graph = vermouth.graph_utils.make_residue_graph(test_molecule) # run the contact map selector contact_matrix = go_processor.contact_selector(test_molecule) assert contact_matrix == expected + + + +@pytest.mark.parametrize('cmap, expected',( + # single symmetric contact good chain id + ([(1, 'A', 4, 'A'), (4, 'A', 1, 'A')], + False), + # single symmetric contact bad chain id + ([(1, 'Z', 4, 'Z'), (4, 'Z', 1, 'Z')], + True), +)) +def test_correct_chains(test_molecule, cmap, expected, caplog): + + # the molecule atomtypes + atypes = {0: "P1", 1: "SN4a", 2: "SN4a", + 3: "SP1", 4: "C1", + 5: "TP1", + 6: "P1", 7: "SN3a", 8: "SP4"} + # the molecule resnames + resnames = {0: "A", 1: "A", 2: "A", + 3: "B", 4: "B", + 5: "C", + 6: "D", 7: "D", 8: "D"} + + secstruc = {1: "H", 2: "H", 3: "H", 4: "H"} + system = create_sys_all_attrs(test_molecule, + moltype="mol_0", + secstruc=secstruc, + defaults={"chain": "A"}, + attrs={"resname": resnames, + "atype": atypes}) + + # generate the virtual sites + VirtualSiteCreator().run_system(system) + # add the contacts to the system + system.go_params["go_map"] = [cmap] + # initialize the Go processor + go_processor = ComputeStructuralGoBias(cutoff_short=0.3, + cutoff_long=2.0, + go_eps=2.1, + res_dist=0, + moltype="mol_0", + system=system) + + caplog.clear() + go_processor.run_system(system) + + if expected: + assert any(rec.levelname == 'WARNING' for rec in caplog.records) + # makes sure the warning is only printed once + assert len(caplog.records) == 1 + else: + assert caplog.records == [] + + diff --git a/vermouth/tests/rcsu/test_read_go_map.py b/vermouth/tests/rcsu/test_read_go_map.py index 942c8eed4..ffafe2f53 100644 --- a/vermouth/tests/rcsu/test_read_go_map.py +++ b/vermouth/tests/rcsu/test_read_go_map.py @@ -18,6 +18,8 @@ """ import pytest from vermouth.rcsu.contact_map import read_go_map +import vermouth +from vermouth.tests.helper_functions import test_molecule @pytest.mark.parametrize('lines, contacts', # two sets of contacts same chain @@ -60,9 +62,12 @@ def test_go_map(tmp_path, lines, contacts): with open(tmp_path / "go_file.txt", "w") as in_file: in_file.write(lines) + system = vermouth.System() + system.add_molecule(test_molecule) + # read go map - contact_map = read_go_map(tmp_path / "go_file.txt") - assert contact_map == contacts + read_go_map(system, tmp_path / "go_file.txt") + assert system.go_params["go_map"][0] == contacts def test_go_error(tmp_path): lines=""" @@ -74,5 +79,8 @@ def test_go_error(tmp_path): with open(tmp_path / "go_file.txt", "w") as in_file: in_file.write(lines) + system = vermouth.System() + system.add_molecule(test_molecule) + with pytest.raises(IOError): - read_go_map(tmp_path / "go_file.txt") + read_go_map(system, tmp_path / "go_file.txt")