From 500c7585aa646677dfcfd506b114813f3ab62db5 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 10:54:09 +0100 Subject: [PATCH 01/21] Create Generate_reverse_templates.py --- .../Database/Generate_reverse_templates.py | 532 ++++++++++++++++++ 1 file changed, 532 insertions(+) create mode 100644 PANDORA/Database/Generate_reverse_templates.py diff --git a/PANDORA/Database/Generate_reverse_templates.py b/PANDORA/Database/Generate_reverse_templates.py new file mode 100644 index 00000000..704d4fd8 --- /dev/null +++ b/PANDORA/Database/Generate_reverse_templates.py @@ -0,0 +1,532 @@ +# NumPy version: 1.26.4 +# Biopython version: 1.84 +# openmm + pdbfixer version: 8.1.1 +# Python version: 3.12.2 | packaged by conda-forge | (main, Feb 16 2024, 20:50:58) [GCC 12.3.0] + +import numpy as np +from simtk.openmm.app import PDBFile, Modeller, ForceField, Simulation +from pdbfixer import PDBFixer +from simtk import openmm +from openmm import LangevinIntegrator, Platform +from openmm.unit import kelvin, picosecond, femtoseconds +from Bio.PDB import PDBParser, PDBIO +import os +from typing import List, Dict, Tuple + +def read_pdb(filename: str) -> list[tuple[str, np.ndarray, str, str, str, int]]: + """ + Reads a PDB file, removes hydrogen atoms, the COO- terminal, + and replaces selenomethionine residues with methionine. + + Args: + filename (str): Path to the PDB file. + + Returns: + list: A list of tuples, each containing the PDB line, coordinates (numpy array), + atom name, residue name, chain ID, and residue sequence number. + """ + atoms = [] + with open(filename, 'r') as file: + for line in file: + # Replace selenomethionine with methionine + line = line.replace('SE MSE ', ' SD MSE ').replace(' SE', ' S').replace(' MSE ', ' MET ') + # Remove hydrogen and OXT atoms + if line.startswith("ATOM") and line[13:16] != 'OXT' and line[77:79] != 'H ': + atom_serial = int(line[6:11].strip()) + atom_name = line[12:16].strip() + alt_loc = line[16].strip() + res_name = line[17:20].strip() + chain_id = line[21].strip() + res_seq = int(line[22:26].strip()) + x = float(line[30:38].strip()) + y = float(line[38:46].strip()) + z = float(line[46:54].strip()) + atoms.append((line, np.array([x, y, z]), atom_name, res_name, chain_id, res_seq)) + return atoms + +def calculate_rotation_matrix(direction: np.ndarray) -> np.ndarray: + """ + Calculates a rotation matrix to align the input direction with the x-axis. + + Args: + direction (np.ndarray): The vector direction to align. + + Returns: + np.ndarray: A 3x3 rotation matrix. + """ + x_axis = np.array([1, 0, 0]) + axis = np.cross(direction, x_axis) + angle = np.arccos(np.dot(direction, x_axis) / np.linalg.norm(direction)) + + axis = axis / np.linalg.norm(axis) + c = np.cos(angle) + s = np.sin(angle) + C = 1 - c + + x, y, z = axis + matrix = np.array([ + [x*x*C + c, x*y*C - z*s, x*z*C + y*s], + [y*x*C + z*s, y*y*C + c, y*z*C - x*s], + [z*x*C - y*s, z*y*C + x*s, z*z*C + c] + ]) + return matrix + +def write_pdb(atoms: list[tuple[str, np.ndarray, str, str, str, int]], filename: str) -> None: + """ + Writes the atoms data into a PDB file. + + Args: + atoms (list): A list of tuples containing atom data. + filename (str): Output PDB file name. + """ + with open(filename, 'w') as file: + for line, _, _, _, _, _ in atoms: + file.write(line) + +def reverse_residue_order(input_pdb: str, chain_id: str, output_pdb: str) -> None: + """ + Reverses the order of residues in a specific chain of a PDB file. + + Args: + input_pdb (str): Input PDB file. + chain_id (str): The chain ID to reverse. + output_pdb (str): Output PDB file. + """ + with open(input_pdb, 'r') as file: + lines = file.readlines() + + # Filter lines corresponding to the specified chain in ATOM records + atom_lines = [line for line in lines if line.startswith("ATOM") and line[21] == chain_id] + + # Collect atoms by residue + residue_dict = {} + for line in atom_lines: + residue_number = int(line[22:26].strip()) + if residue_number not in residue_dict: + residue_dict[residue_number] = [] + residue_dict[residue_number].append(line) + + # Sort residues and reverse their order + sorted_residues = sorted(residue_dict.items()) + sorted_residues.reverse() + + # Generate new residue numbers + new_residue_order = {} + new_number = 1 + for old_number, _ in sorted_residues: + new_residue_order[old_number] = new_number + new_number += 1 + + # Replace residue numbers and maintain the order of atoms within each residue + updated_lines = [] + for old_number, atoms in sorted_residues: + for atom in atoms: + new_residue_number = new_residue_order[old_number] + new_line = atom[:22] + str(new_residue_number).rjust(4) + atom[26:] + updated_lines.append(new_line) + + # Collect other lines and replace the original atom lines + output_lines = [line for line in lines if not (line.startswith("ATOM") and line[21] == chain_id)] + + # Add the new atom lines in the reversed order + output_lines += updated_lines + + # Write the new PDB file + with open(output_pdb, 'w') as file: + file.writelines(output_lines) + +def reverse_backbone(atoms: list[tuple[str, np.ndarray, str, str, str, int]]) -> list[tuple[str, np.ndarray, str, str, str, int]]: + """ + Mirrors the backbone carbonyl (C=O) group with the nitrogen (N) atom across a midpoint between the alpha carbons. + + Args: + atoms (list): List of tuples containing atom data. + + Returns: + list: A list of processed atoms with reversed backbone. + """ + ca_indices = [i for i, atom in enumerate(atoms) if atom[2] == 'CA' and atom[4] == 'P'] + processed_atoms = list(atoms) # Start with a copy of the original list + + for i in range(len(ca_indices) - 1): + start_idx = ca_indices[i] + end_idx = ca_indices[i + 1] + # Only consider the segment between these two CA indices + segment = atoms[start_idx+1:end_idx] # Exclude CA atoms themselves + + ca1 = atoms[start_idx][1] + ca2 = atoms[end_idx][1] + midpoint = (ca1 + ca2) / 2 + direction = ca2 - ca1 + rotation_matrix = calculate_rotation_matrix(direction) + + # Rotate, flip x-coordinate, and rotate back only for N, C, O atoms (backbone atoms other than CA) + for idx, (line, coord, atom_name, res_name, chain_id, res_seq) in enumerate(segment): + if atom_name in ['N', 'C', 'O'] and chain_id == 'P': # Process only these backbone atoms in chain P + translated = coord - midpoint + rotated = np.dot(rotation_matrix, translated) + rotated[0] = -rotated[0] # Flip x-coordinate + unrotated = np.dot(rotation_matrix.T, rotated) + midpoint + formatted_line = line[:30] + f"{unrotated[0]:8.3f}{unrotated[1]:8.3f}{unrotated[2]:8.3f}" + line[54:] + processed_atoms[start_idx+1+idx] = (formatted_line, unrotated, atom_name, res_name, chain_id, res_seq) + + return processed_atoms + +def reverse_peptide(pdb_filename: str, output_filename: str, chain_id: str = 'P') -> None: + """ + Reverse the sequence of a peptide in a PDB file by reassigning atoms to the correct residues. + This function also flips the termini, removes the terminal carbon at the peptide C-end, + and the nitrogen at the N-end. + + Parameters: + - pdb_filename (str): The input PDB file containing the peptide structure. + - output_filename (str): The output PDB file to write the reversed peptide structure. + - chain_id (str): The chain identifier of the peptide to be reversed. Default is 'P'. + """ + + # Read the PDB file lines + with open(pdb_filename, 'r') as file: + pdb_lines = file.readlines() + + # Filter out lines that do not belong to the specified chain + non_chain_lines = [line for line in pdb_lines if line[21] != chain_id] + chain_lines = [line for line in pdb_lines if line[21] == chain_id] + + # Create a dictionary to hold atom information for each residue + residue_atoms: Dict[int, Dict[str, str]] = {} + + for line in chain_lines: + residue_number = int(line[22:26]) + atom_name = line[12:16].strip() + if residue_number not in residue_atoms: + residue_atoms[residue_number] = {} + residue_atoms[residue_number][atom_name] = line + + # Remove terminal oxygen atom at the first residue (if it exists) + residue_atoms[1].pop('O', None) + + # Modify the N-terminal nitrogen atom at the first residue + residue_atoms[1]['N'] = residue_atoms[1]['C'][:13] + 'N' + residue_atoms[1]['C'][14:77] + 'N \n' + residue_atoms[1].pop('C', None) + + num_residues = len(residue_atoms) + + # Update residue atom positions to match reversed sequence + for i in range(1, num_residues): + next_residue_coords = residue_atoms[i + 1]['CA'][17:26] + residue_atoms[i]['N'] = residue_atoms[i]['N'][:17] + next_residue_coords + residue_atoms[i]['N'][26:] + + # Modify the C-terminal carbon atom at the last residue + residue_atoms[num_residues]['C'] = residue_atoms[num_residues]['N'][:13] + '7' + residue_atoms[num_residues]['N'][14:77] + 'C \n' + residue_atoms[num_residues].pop('N', None) + + # Update atom positions for all residues except the first + for i in range(2, num_residues + 1): + prev_residue_coords = residue_atoms[i - 1]['CA'][17:26] + residue_atoms[i]['C'] = residue_atoms[i]['C'][:17] + prev_residue_coords + residue_atoms[i]['C'][26:] + residue_atoms[i]['O'] = residue_atoms[i]['O'][:17] + prev_residue_coords + residue_atoms[i]['O'][26:] + + # Final adjustment for the last residue's carbon atom + residue_atoms[num_residues]['C'] = residue_atoms[num_residues]['C'][:13] + 'C' + residue_atoms[num_residues]['C'][14:77] + 'C \n' + + # Collect and sort the modified chain lines + sorted_chain_lines: List[str] = [] + for residue_number in sorted(residue_atoms.keys()): + sorted_chain_lines.extend(residue_atoms[residue_number].values()) + + # Combine the non-chain and modified chain lines + final_lines = non_chain_lines + sorted(sorted_chain_lines, key=lambda line: int(line[22:26])) + + # Write the reversed peptide to the output PDB file + with open(output_filename, 'w') as file: + file.writelines(final_lines) + +def fix_proline_sidechains(pdb_filename: str = 'tmp.pdb', chain_id: str = 'C') -> None: + """ + Ensure that proline residues in a PDB file remain in the trans-configuration after flipping. + This function recalculates the positions of the proline side chains by removing the existing + CB, CD, and CG atoms and then adding them back with PDBFixer. + + Parameters: + - pdb_filename (str): The PDB file to process. Default is 'tmp.pdb'. + - chain_id (str): The chain identifier for the proline residues. Default is 'C'. + """ + + # Read the PDB file lines + with open(pdb_filename, 'r') as file: + pdb_lines = file.readlines() + + # Define the residues to exclude (proline side chains) + excluded_residues = {f'CB PRO {chain_id}', f'CD PRO {chain_id}', f'CG PRO {chain_id}'} + + # Filter out the excluded residues from the PDB lines + updated_lines = [line for line in pdb_lines if line[13:22] not in excluded_residues] + + # Write the updated PDB lines back to the file + with open(pdb_filename, 'w') as file: + file.writelines(updated_lines) + + # Add missing atoms using PDBFixer (including proline side chain atoms) + add_missing_atoms(pdb_filename, pdb_filename) + +def add_missing_atoms(input_pdb_filename: str, output_pdb_filename: str) -> None: + """ + Add missing atoms in a PDB structure, typically for termini and proline side chains. + + Parameters: + - input_pdb_filename (str): The input PDB file containing the structure. + - output_pdb_filename (str): The output PDB file with the added missing atoms. + """ + + # Initialize PDBFixer with the input PDB file + fixer = PDBFixer(filename=input_pdb_filename) + + # Identify and add missing residues and atoms + fixer.findMissingResidues() + fixer.findMissingAtoms() + fixer.addMissingAtoms() + + # Write the updated structure to the output PDB file + with open(output_pdb_filename, 'w') as file: + PDBFile.writeFile(fixer.topology, fixer.positions, file) + +def kabsch_algorithm(source_points: np.ndarray, target_points: np.ndarray) -> Tuple[np.ndarray, np.ndarray]: + """ + Calculate the optimal rotation matrix for superimposing two sets of points using the Kabsch algorithm. + + Parameters: + - source_points (np.ndarray): The source coordinates to be rotated (N x 3). + - target_points (np.ndarray): The target coordinates to align to (N x 3). + + Returns: + - Tuple[np.ndarray, np.ndarray]: A tuple containing the rotation matrix (U) and the translation vector. + """ + + # Center the source and target points + source_center = np.mean(source_points, axis=0) + target_center = np.mean(target_points, axis=0) + source_centered = source_points - source_center + target_centered = target_points - target_center + + # Compute the covariance matrix + covariance_matrix = np.dot(np.transpose(source_centered), target_centered) + + # Perform Singular Value Decomposition (SVD) + V, S, W = np.linalg.svd(covariance_matrix) + + # Check for reflection and adjust if necessary + if (np.linalg.det(V) * np.linalg.det(W)) < 0.0: + W[-1, :] *= -1 + + # Calculate the rotation matrix (U) + rotation_matrix = np.dot(V, W) + + # Calculate the translation vector + translation_vector = target_center - np.dot(source_center, rotation_matrix) + + return rotation_matrix, translation_vector + +def apply_chirality_transformation(structure) -> None: + """ + Adjusts the chirality of amino acids in the given structure to achieve the natural L-form. + The transformation is applied by mirroring the alpha carbons (CAs) across the plane formed + by the nitrogen (N), carbon (C), and beta carbon (CB) atoms for each amino acid. Glycines + are excluded as they are non-chiral. Proline residues are adjusted to the common trans isomer. + + Args: + structure (Structure): A Bio.PDB structure object representing the protein. + + Returns: + None + """ + # Define the atoms involved in the transformation + target_atoms = ['N', 'C', 'CB'] + + # Reference matrix for the template where the CA should be + reference_matrix = np.array([ + [-1.210, -0.777, 0.115], + [-0.071, 1.405, 0.123], + [1.283, -0.654, 0.114] + ]) + + for model in structure: + for chain in model: + # Focus on chain 'C' only + if chain.id == 'C': + for residue in chain: + # Skip glycine residues as they are non-chiral + if residue.get_resname() != 'GLY': + # Get coordinates of target atoms + coords = np.array([residue[atom_name].coord for atom_name in target_atoms]) + + # Perform Kabsch alignment + U, translation_vector = kabsch_algorithm(coords, reference_matrix) + + # Compute new coordinates after transformation + transformed_coords = np.dot(coords - np.mean(coords, axis=0), U) + np.mean(reference_matrix, axis=0) + transformed_coords = [[-0.003, 0.026, 0.452]] + transformed_coords = np.dot(transformed_coords - np.mean(reference_matrix, axis=0), U.T) + np.mean(coords, axis=0) + + # Update the CA atom's coordinates in the residue + for atom in residue: + if atom.get_name() == 'CA': + atom.set_coord(transformed_coords[0]) + +def reverse_peptide_chirality(pdb_input: str = "m_7zak4.pdb", output_pdb: str = 'modified_structure.pdb') -> None: + """ + Reverses the chirality of amino acids in a PDB file, then saves the modified structure + to a new PDB file. The transformation adjusts the chirality of all amino acids to the + natural L-form, excluding glycines and adjusting proline residues to the trans isomer. + + Args: + pdb_input (str): Path to the input PDB file. + output_pdb (str): Path to the output PDB file where the modified structure will be saved. + + Returns: + None + """ + # Parse the input PDB file to get the structure + pdb_parser = PDBParser(QUIET=True) + structure = pdb_parser.get_structure('ID', pdb_input) + + # Apply chirality transformation to the structure + apply_chirality_transformation(structure) + + # Save the modified structure to the output PDB file + pdb_io = PDBIO() + pdb_io.set_structure(structure) + pdb_io.save(output_pdb) + +def fix_and_minimize_structure(input_pdb: str, output_pdb: str) -> None: + """ + Fixes and minimizes a PDB structure using OpenMM and PDBFixer. The function reintroduces + missing atoms and hydrogens, then runs a short molecular dynamics simulation to minimize + the structure while freezing the backbone atoms of chain C. + + Args: + input_pdb (str): Path to the input PDB file. + output_pdb (str): Path to the output PDB file where the minimized structure will be saved. + + Returns: + None + """ + # Load the PDB file using PDBFixer + fixer = PDBFixer(filename=input_pdb) + fixer.findMissingResidues() + fixer.findMissingAtoms() + fixer.addMissingAtoms() + fixer.addMissingHydrogens(pH=7.4) + + # Create a Modeller based on the fixed topology and positions + modeller = Modeller(fixer.topology, fixer.positions) + + # Load force field parameters + forcefield = ForceField('amber14-all.xml', 'amber14/tip3pfb.xml') + modeller.addHydrogens(forcefield) # Add hydrogens after force field assignment + + # Create an OpenMM System + system = forcefield.createSystem(modeller.topology, nonbondedMethod=openmm.app.CutoffNonPeriodic) + + # Freeze the backbone atoms of chain C + for residue in modeller.topology.residues(): + if residue.chain.id != 'C': # Check if it's chain C + for atom in residue.atoms(): + if atom.name not in ['H']: # Check if it's a backbone atom + system.setParticleMass(atom.index, 0) # Set mass to zero to "freeze" + + # Perform energy minimization + integrator = LangevinIntegrator(300 * kelvin, 1 / picosecond, 2 * femtoseconds) + platform = Platform.getPlatformByName('CPU') + simulation = Simulation(modeller.topology, system, integrator, platform) + simulation.context.setPositions(modeller.positions) + simulation.minimizeEnergy(maxIterations=10, tolerance=0.0001) + + # Report the minimized structure + state = simulation.context.getState(getEnergy=True, getPositions=True) + minimized_positions = state.getPositions() + PDBFile.writeFile(modeller.topology, minimized_positions, open(output_pdb, 'w')) + + energy = state.getPotentialEnergy() + print(f"Minimized energy: {energy}") + + # Remove hydrogen atoms from the output PDB file + with open(output_pdb, 'r') as file: + lines = ''.join([line for line in file if line.startswith('ATOM') and line[77:79] != 'H ']) + + with open(output_pdb, 'w') as file: + file.write(lines) + +def change_chain_id(filename: str, old_chain_id: str = 'A', new_chain_id: str = 'M') -> None: + """ + Changes the chain ID of a specified chain in a PDB file. The function reads the PDB file, + identifies lines corresponding to the specified old chain ID, and replaces it with a new chain ID. + + Args: + filename (str): The path to the PDB file where the chain ID needs to be changed. + old_chain_id (str): The chain ID to be replaced (default is 'A'). + new_chain_id (str): The new chain ID to replace the old one (default is 'M'). + + Returns: + None + """ + # Read the contents of the PDB file + lines = open(filename).read().splitlines() + + # Modify the chain ID for relevant lines + for i, line in enumerate(lines): + if (line.startswith('ATOM ') or line.startswith('TER ')) and line[21] == old_chain_id: + lines[i] = line[:21] + new_chain_id + line[22:] + + # Write the modified content back to the PDB file + with open(filename, 'w') as file: + file.write('\n'.join(lines)) + +def reverse_pdb_structure(input_pdb: str = "1AQD.pdb", output_pdb: str = "rev.pdb") -> None: + """ + Processes a PDB file by applying a series of transformations including reversing backbone, + reversing peptide, fixing missing atoms and residues, adjusting chirality, and minimizing the structure. + The function also changes chain IDs in the final PDB file and removes temporary files. + + Args: + input_pdb (str): Path to the input PDB file to be processed. + output_pdb (str): Path to the output PDB file where the final processed structure will be saved. + + Returns: + None + """ + # Read atoms from the input PDB file + atoms = read_pdb(input_pdb) + + # Process the backbone atoms + processed_atoms = reverse_backbone(atoms) + + # Write the processed atoms to a temporary PDB file + temp_pdb = "tmp.pdb" + write_pdb(processed_atoms, temp_pdb) + + # Reverse residue order and peptide sequence + reverse_residue_order(temp_pdb, 'P', temp_pdb) + reverse_peptide(temp_pdb, temp_pdb) + + # Add missing atoms and adjust chirality + add_missing_atoms(temp_pdb, temp_pdb) + reverse_peptide_chirality(temp_pdb, temp_pdb) + + # Fix proline residues + fix_proline_sidechains(temp_pdb) + + # Perform minimization and save the final structure + fix_and_minimize_structure(temp_pdb, output_pdb) + + # Change chain IDs in the output PDB file + change_chain_id(output_pdb, 'A', 'M') + change_chain_id(output_pdb, 'B', 'N') + change_chain_id(output_pdb, 'C', 'P') + + # Remove temporary files + if os.path.exists(temp_pdb): + os.remove(temp_pdb) + +if __name__ == "__main__": + # Example usage: reverse_pdb_structure('1J8H.pdb') + pass From 1ea69f2d2013b875be344c5c8089b412894db662 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 10:55:31 +0100 Subject: [PATCH 02/21] Update Database.py --- PANDORA/Database/Database.py | 63 +++++++++++++++++++++--------------- 1 file changed, 37 insertions(+), 26 deletions(-) diff --git a/PANDORA/Database/Database.py b/PANDORA/Database/Database.py index 5fc32c9e..85a6ba45 100644 --- a/PANDORA/Database/Database.py +++ b/PANDORA/Database/Database.py @@ -4,7 +4,6 @@ import json from joblib import Parallel, delayed import argparse -import urllib import PANDORA from PANDORA import Template @@ -19,9 +18,26 @@ def __init__(self): self.ref_MHCI_sequences = {} self.__IDs_list_MHCI = [] self.__IDs_list_MHCII = [] + self.reverse = False + + def __reverse(self): + for temp in self.MHCII_data: + peptide = self.MHCII_data[temp].peptide + self.MHCII_data[temp].peptide = peptide[::-1] + self.MHCII_data[temp].anchors = [len(peptide) - anchor + 1 for anchor in self.MHCII_data[temp].anchors][::-1] + self.MHCII_data[temp].reverse = not self.MHCII_data[temp].reverse + + def set_reverse(self, reverse): + if reverse: + if not self.reverse: + self.__reverse() + else: + if self.reverse: + self.__reverse() + self.reverse = reverse - def download_data(self, data_dir = f'{PANDORA.PANDORA_data}/database', download = True): - """download_data(self, data_dir = f'{PANDORA.PANDORA_data}/database', download = True) + def download_data(self, data_dir = PANDORA.PANDORA_data, download = True): + """download_data(self, data_dir = PANDORA.PANDORA_data, download = True) Download all MHC structures and get a two lists that contains all MHCI and MHCII IDs respectively""" if download: @@ -68,12 +84,12 @@ def update_ref_sequences(self): Returns a dictionary that can be used to select the desired reference sequence""" self.ref_MHCI_sequences = Database_functions.generate_mhcseq_database() - def construct_database(self, save=PANDORA.PANDORA_data + '/database/PANDORA_database.pkl', data_dir = PANDORA.PANDORA_data, + def construct_database(self, save=PANDORA.PANDORA_data + '/PANDORA_database.pkl', data_dir = PANDORA.PANDORA_data, MHCI=True, MHCII=True, download=True, update_ref_sequences=True, remove_biopython_objects = True, n_jobs = 1): - '''construct_database(self, save=PANDORA.PANDORA_data + '/database/PANDORA_database.pkl', data_dir = PANDORA.PANDORA_data, MHCI=True, MHCII=True, download=True, update_ref_sequences=True, remove_biopython_objects = True, n_jobs = 1) + '''construct_database(self, save=PANDORA.PANDORA_data + '/PANDORA_database.pkl', data_dir = PANDORA.PANDORA_data, MHCI=True, MHCII=True, download=True, update_ref_sequences=True, remove_biopython_objects = True, n_jobs = 1) Construct the database. Download, clean and add all structures Args: @@ -95,7 +111,7 @@ def construct_database(self, save=PANDORA.PANDORA_data + '/database/PANDORA_data ''' #Generate the necessary folders create_db_folders() - + # Download the data self.download_data(download = download, data_dir = data_dir) @@ -281,7 +297,7 @@ def remove_structure(self, id =''): self.MHCI_data.pop(id, None) self.MHCII_data.pop(id, None) - def save(self, fn = PANDORA.PANDORA_data + '/database/PANDORA_database.pkl'): + def save(self, fn = PANDORA.PANDORA_data + '/PANDORA_database.pkl'): """Save the database as a pickle file :param fn: (str) pathname of file @@ -289,13 +305,13 @@ def save(self, fn = PANDORA.PANDORA_data + '/database/PANDORA_database.pkl'): with open(fn, "wb") as pkl_file: pickle.dump(self, pkl_file) -def load(file_name = PANDORA.PANDORA_data + '/database/PANDORA_database.pkl'): +def load(file_name = PANDORA.PANDORA_data + '/PANDORA_database.pkl'): """Loads a pre-generated database Args: file_name (str): Dabase file name/path. - Defaults to PANDORA.PANDORA_data + '/database/PANDORA_database.pkl'. + Defaults to PANDORA.PANDORA_data + '/PANDORA_database.pkl'. Returns: Database.Database: Database object. @@ -307,6 +323,9 @@ def load(file_name = PANDORA.PANDORA_data + '/database/PANDORA_database.pkl'): try: with open(file_name, 'rb') as inpkl: db = pickle.load(inpkl) + db.reverse = False + for temp in db.MHCII_data: + db.MHCII_data[temp].reverse = False return db except FileNotFoundError: raise Exception('Database file not found. Are you sure you have it? If not, run Database.construct_database()') @@ -340,7 +359,6 @@ def create_db_folders(db_path=None): parent_db_path = ('/').join(db_path.split('/')[:-1]) dirs = [parent_db_path, db_path, - f'{db_path}/database' f'{db_path}/mhcseqs', f'{db_path}/BLAST_databases', f'{db_path}/PDBs', @@ -361,37 +379,30 @@ def create_db_folders(db_path=None): else: print(f'WARNING: folder {D} already exists!') -def fetch_database(db_out_path, db_url='https://zenodo.org/records/6373630'): - """Downloads the pre-generated database from zotero. +def fetch_database(db_out_path, db_url='https://surfdrive.surf.nl/files/index.php/s/D8f0n4ulfeZzsmJ/download'): + """Downloads the pre-generated database. Args: db_out_path (str): Path to the database to be downloaded, should be pointing at a "PANDORA_databases" folder. - db_url (str, optional): URL for the zenodo database. - Defaults to 'https://zenodo.org/records/6373630'. + db_url (str, optional): URL database. + Defaults to 'https://surfdrive.surf.nl/files/index.php/s/D8f0n4ulfeZzsmJ/download'. Raises: Exception: If the PANDORA_database.pkl file is not found in the destination folder, it raises an exception. """ - try: - ## Get most recent release url: - response = urllib.request.urlopen(db_url) - new_release_url = response.geturl() - except Exception as e: - print(f'ERROR: received error while fetching the latest database url: {e}') - try: parent_db_path = ('/').join(db_out_path.split('/')[:-1]) - print('Downloading pre-built database from zenodo...') - os.popen(f'wget {new_release_url}/files/default.tar.gz?download=1 -O {parent_db_path}/default.tar.gz').read() + print('Downloading pre-built database ...') + os.popen(f'wget {db_url} -O {parent_db_path}/default.tar.gz').read() print('Copying the database') os.popen(f'tar -xzvf {parent_db_path}/default.tar.gz -C {parent_db_path}').read() os.popen(f'rm {parent_db_path}/default.tar.gz').read() print('Checking...') - if not os.path.exists(f'{db_out_path}/database/PANDORA_database.pkl'): + if not os.path.exists(f'{db_out_path}/PANDORA_database.pkl'): print('Database correctly retrieved') else: print('ERROR: Something is missing from the retrieved database.') @@ -399,7 +410,7 @@ def fetch_database(db_out_path, db_url='https://zenodo.org/records/6373630'): raise Exception('Missing PANDORA_database.pkl') except Exception as e: - print(f'ERROR: received error while installing database: {e}') + print(f'WARNING: received error while installing database: {e}') print('To be able to use PANDORA you will have to generate a new database. Please follow the instructions in the README.') def install_database(db_path='~/PANDORA_databases/default'): @@ -410,4 +421,4 @@ def install_database(db_path='~/PANDORA_databases/default'): Defaults to '~/PANDORA_databases/default'. """ create_db_folders(db_path) - fetch_database(db_out_path=db_path) \ No newline at end of file + fetch_database(db_out_path=db_path) From 18b8401e747f7e65d235af85a1748ea7676b5c91 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 11:10:45 +0100 Subject: [PATCH 03/21] Update test_pandora.py --- test/test_pandora.py | 90 +++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 85 insertions(+), 5 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 526a7af5..78613c19 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -42,7 +42,7 @@ def test_construct_database(): # Construct database object db = Database.Database() - db.construct_database(save=PANDORA.PANDORA_data + '/database/PANDORA_database.pkl', download=False) + db.construct_database(save=PANDORA.PANDORA_data + '/PANDORA_database.pkl', download=False) # test the creation of bad files, log files and the information inside of the database object peptide_flag = False @@ -110,6 +110,30 @@ def test_PMHC_target(): assert pass_test +#@pytest.mark.skip(reason="Redundant, already dovered by test_pandora_MHCII_modelling") +def test_PMHCII_target_reverse(): + # Create target object for reverse docking + target = Target('7T6I', + MHC_class='II', + allele_type=['HLA-B*5301', 'HLA-B*5301'], + peptide='KPIVQYDNF', + M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', + N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', + anchors=[12, 9 ,7, 4], # reverse anchors + reverse=True) # Reverse docking scenario + + # Test if the initial model is empty, MHC class, the reversed peptide, and anchors + pass_test = False + if (target.initial_model == False and + target.MHC_class == 'II' and + target.peptide == 'KPIVQYDNF' and + target.anchors == [4, 7, 9, 12]): + + pass_test = True + + assert pass_test + + #@pytest.mark.skip(reason="Redundant, already dovered by test_construct_database") def test_PMHC_template(): # Create template object @@ -213,7 +237,7 @@ def test_template_select_MHCII(): mod = Pandora.Pandora(target, db) mod.find_template(benchmark=True) - assert mod.template.id == '4Z7U' and mod.template.peptide == 'PSGEGSFQPSQENPQ' + assert mod.template.id == '4GG6' and mod.template.peptide == 'SGEGSFQPSQENP' def test_pandora_MHCI_modelling(): # Load database @@ -294,13 +318,43 @@ def test_pandora_MHCII_modelling(): mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') # Check if mod.template is initiated and if the initial model is created. Then checks molpdf of output. pass_test = False - if mod.template.id == '4Z7U' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: + if mod.template.id == '4GG6' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: pass_test = True # remove output file os.system('rm -r %s' % (target.output_dir)) assert pass_test +def test_pandora_MHCII_reverse_modelling(): + # Load database + db = Database.load() # Assume the database loading path is correct. + + # Create a target object for reverse docking + target = Target(id='7T6I', + MHC_class='II', + peptide='PVADAVIHASGKQMWQ', # Original peptide + M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', + N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', + anchors=[12, 9, 7, 4], # Reverse docking anchors + reverse=True) # Reverse docking scenario + + # Perform reverse modeling + mod = Pandora.Pandora(target, db) + mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') + + # Check if the template is initiated and if the initial model is created correctly + pass_test = False + if [c.id for c in mod.target.initial_model.get_chains()] == ['M', 'N', 'P']: + if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: + pass_test = True + + # Clean up the output directory + os.system('rm -r %s' % (target.output_dir)) + + # Ensure the test passes + assert pass_test + + def test_rmsd(): # Load database db = Database.load()#PANDORA.PANDORA_path + '/../test/test_data/Test_Pandora_MHCI_and_MHCII_data.pkl') @@ -315,9 +369,35 @@ def test_rmsd(): # Initiate Model object m = Model.Model(target, model_path=PANDORA.PANDORA_path + '/../test/test_data/1A1O.BL00010001.pdb') # Calculate L-RMSD and Core L-RMSD - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="whole") - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="core") + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') + m.calc_Core_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') # Check if the rmsds are between 0.5 and 2 (I gave some slack for the cases that modeller gets lucky. pass_test = m.lrmsd > 1 and m.lrmsd < 1.5 and m.core_lrmsd > 1 and m.core_lrmsd < 1.5 assert pass_test + +import pytest + +#@pytest.mark.skip(reason="RFor running the tests locally") +def run_tests(): + # List of test functions to run + test_functions = [ + test_clean_MHCII_structure, + #test_construct_database, + test_load_db, + #test_PMHC_target, + #test_PMHCII_target_reverse, + #test_PMHC_template, + test_fail_PMHC, + #test_contacts, + #test_align, + #test_template_select_MHCII, + test_pandora_MHCII_modelling, + test_pandora_MHCII_reverse_modelling + ] + + # Execute each test function + for test_func in test_functions: + print(f"Running {test_func.__name__}...") + test_func() + From 92033f656be259648a1bbbea0a0f49cedf0edf55 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 11:14:28 +0100 Subject: [PATCH 04/21] Update Pandora.py --- PANDORA/Pandora/Pandora.py | 21 +++++++++++++-------- 1 file changed, 13 insertions(+), 8 deletions(-) diff --git a/PANDORA/Pandora/Pandora.py b/PANDORA/Pandora/Pandora.py index e1ae5e53..2aa69973 100644 --- a/PANDORA/Pandora/Pandora.py +++ b/PANDORA/Pandora/Pandora.py @@ -24,12 +24,14 @@ def __init__(self, target, database=None, template=None): self.target = target self.template = template self.database = database + self.database.set_reverse(target.reverse) self.keep_IL = False self.logfile = f'{self.target.output_dir}/{target.id}.log' if database is None and template is None: raise Exception('Provide a Database object so Pandora can find the best suitable template structure for ' 'modelling. Alternatively, you can specify a user defined Template object.') + def find_template(self, best_n_templates=1, benchmark=False, verbose=True): ''' Find the best template structure given a Target object @@ -93,26 +95,30 @@ def find_template(self, best_n_templates=1, benchmark=False, verbose=True): self.pept_ali_scores.append((score, self.template.peptide, self.template.id)) self.pept_ali_scores = self.pept_ali_scores[:best_n_templates] - - + #TODO: remove this line only after implementing issue #32. + if type(self.template)==list: + self.template = self.template[0] + + if verbose: if type(self.template)==list: print('\tTemplates Allele: %s' %([i.allele_type for i in self.template])) print('\tTemplates Peptide: %s' %([i.peptide for i in self.template])) print('\tTemplates Anchors: %s\n' %([i.anchors for i in self.template])) + else: print('\tTemplate Allele: %s' %self.template.allele_type) print('\tTemplate Peptide: %s' %self.template.peptide) - print('\tTemplate Anchors: %s\n' %self.template.anchors) + print('\tTemplate Anchors: %s' %self.template.anchors) + print(f'\tTemplate Reverse: {self.template.reverse}') + print(f'\tTemplate PDB path: {self.template.get_pdb_path()}\n') - #TODO: remove this line only after implementing issue #32. - if type(self.template)==list: - self.template = self.template[0] def copy_template(self): ''' Move the template pdb to the output directory''' if os.path.isfile(self.template.get_pdb_path()): - os.system(f'cp {self.template.get_pdb_path()} {self.target.output_dir}/{self.template.id}.pdb') + basename = os.path.basename(self.template.get_pdb_path()) + os.system(f'cp {self.template.get_pdb_path()} {self.target.output_dir}/{basename}') else: print('Template object could not be found. Please check the path: %s.' %self.template.get_pdb_path()) raise Exception('Template file not found.') @@ -430,4 +436,3 @@ def model(self, n_loop_models=20, n_homology_models=1, else: self.__log(self.target.id, self.template.id, f'Successfully modelled only {n_produced_models} models out of {n_homology_models*n_loop_models} requested') - From 6ba9ca345f154313e95f7cb0e167274c55d5a7aa Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 13:38:12 +0100 Subject: [PATCH 05/21] Update test_pandora.py --- test/test_pandora.py | 88 ++------------------------------------------ 1 file changed, 4 insertions(+), 84 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 78613c19..4598d6c1 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -110,30 +110,6 @@ def test_PMHC_target(): assert pass_test -#@pytest.mark.skip(reason="Redundant, already dovered by test_pandora_MHCII_modelling") -def test_PMHCII_target_reverse(): - # Create target object for reverse docking - target = Target('7T6I', - MHC_class='II', - allele_type=['HLA-B*5301', 'HLA-B*5301'], - peptide='KPIVQYDNF', - M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', - N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', - anchors=[12, 9 ,7, 4], # reverse anchors - reverse=True) # Reverse docking scenario - - # Test if the initial model is empty, MHC class, the reversed peptide, and anchors - pass_test = False - if (target.initial_model == False and - target.MHC_class == 'II' and - target.peptide == 'KPIVQYDNF' and - target.anchors == [4, 7, 9, 12]): - - pass_test = True - - assert pass_test - - #@pytest.mark.skip(reason="Redundant, already dovered by test_construct_database") def test_PMHC_template(): # Create template object @@ -237,7 +213,7 @@ def test_template_select_MHCII(): mod = Pandora.Pandora(target, db) mod.find_template(benchmark=True) - assert mod.template.id == '4GG6' and mod.template.peptide == 'SGEGSFQPSQENP' + assert mod.template.id == '4Z7U' and mod.template.peptide == 'PSGEGSFQPSQENPQ' def test_pandora_MHCI_modelling(): # Load database @@ -318,43 +294,13 @@ def test_pandora_MHCII_modelling(): mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') # Check if mod.template is initiated and if the initial model is created. Then checks molpdf of output. pass_test = False - if mod.template.id == '4GG6' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: + if mod.template.id == '4Z7U' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: pass_test = True # remove output file os.system('rm -r %s' % (target.output_dir)) assert pass_test -def test_pandora_MHCII_reverse_modelling(): - # Load database - db = Database.load() # Assume the database loading path is correct. - - # Create a target object for reverse docking - target = Target(id='7T6I', - MHC_class='II', - peptide='PVADAVIHASGKQMWQ', # Original peptide - M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', - N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', - anchors=[12, 9, 7, 4], # Reverse docking anchors - reverse=True) # Reverse docking scenario - - # Perform reverse modeling - mod = Pandora.Pandora(target, db) - mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') - - # Check if the template is initiated and if the initial model is created correctly - pass_test = False - if [c.id for c in mod.target.initial_model.get_chains()] == ['M', 'N', 'P']: - if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: - pass_test = True - - # Clean up the output directory - os.system('rm -r %s' % (target.output_dir)) - - # Ensure the test passes - assert pass_test - - def test_rmsd(): # Load database db = Database.load()#PANDORA.PANDORA_path + '/../test/test_data/Test_Pandora_MHCI_and_MHCII_data.pkl') @@ -369,35 +315,9 @@ def test_rmsd(): # Initiate Model object m = Model.Model(target, model_path=PANDORA.PANDORA_path + '/../test/test_data/1A1O.BL00010001.pdb') # Calculate L-RMSD and Core L-RMSD - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') - m.calc_Core_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="whole") + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="core") # Check if the rmsds are between 0.5 and 2 (I gave some slack for the cases that modeller gets lucky. pass_test = m.lrmsd > 1 and m.lrmsd < 1.5 and m.core_lrmsd > 1 and m.core_lrmsd < 1.5 assert pass_test - -import pytest - -#@pytest.mark.skip(reason="RFor running the tests locally") -def run_tests(): - # List of test functions to run - test_functions = [ - test_clean_MHCII_structure, - #test_construct_database, - test_load_db, - #test_PMHC_target, - #test_PMHCII_target_reverse, - #test_PMHC_template, - test_fail_PMHC, - #test_contacts, - #test_align, - #test_template_select_MHCII, - test_pandora_MHCII_modelling, - test_pandora_MHCII_reverse_modelling - ] - - # Execute each test function - for test_func in test_functions: - print(f"Running {test_func.__name__}...") - test_func() - From 133ad3b85aba7933c03db3e90ab15819255e765f Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 13:46:32 +0100 Subject: [PATCH 06/21] Update PMHC.py --- PANDORA/PMHC/PMHC.py | 28 +++++++++++++--------------- 1 file changed, 13 insertions(+), 15 deletions(-) diff --git a/PANDORA/PMHC/PMHC.py b/PANDORA/PMHC/PMHC.py index 36ef9244..ad33c3e8 100644 --- a/PANDORA/PMHC/PMHC.py +++ b/PANDORA/PMHC/PMHC.py @@ -63,7 +63,7 @@ class Template(PMHC): def __init__(self, id, peptide='', allele_type=[], MHC_class='I', M_chain_seq='', B2M_seq='', N_chain_seq='', anchors=[], G_domain_span=False, helix=False, sheet=False, pdb_path=False, pdb=False, - remove_biopython_object=False): + remove_biopython_object=False, reverse= False): ''' Template structure class. This class holds all information of a template structure that is used for homology modelling. This class needs a id, allele and the path to a pdb file to work. (sequence info of the chains and peptide can be fetched from the pdb) @@ -100,6 +100,7 @@ def __init__(self, id, peptide='', allele_type=[], MHC_class='I', self.allele_type = [self.allele_type] self.check_allele_name() + self.reverse = reverse if not os.path.isfile(self.get_pdb_path()) and not pdb: print(f'ERROR:file {self.get_pdb_path()} not found') @@ -115,11 +116,12 @@ def __init__(self, id, peptide='', allele_type=[], MHC_class='I', if remove_biopython_object: self.pdb = None + def get_pdb_path(self): - if 'pdb_path' in locals(): - return self.pdb_path + if not self.reverse: + return os.path.join(PANDORA.PANDORA_data, 'PDBs', f'pMHC{self.MHC_class}', f'{self.id}.pdb') else: - return os.path.join(PANDORA.PANDORA_data, 'PDBs', f'pMHC{self.MHC_class}', f'{self.id}.pdb') + return os.path.join(PANDORA.PANDORA_data, 'PDBs', f'pMHC{self.MHC_class}_reversed', f'{self.id}_reverse.pdb') def parse_pdb(self, custom_map={"MSE":"M"}): @@ -243,7 +245,7 @@ def __init__(self, id, peptide, allele_type=[], MHC_class = 'I', B2M_seq='', anchors = [], helix=False, sheet=False, templates = False, use_netmhcpan = False, use_templ_seq=False, output_dir=False, - rm_netmhcpan_output=True): + rm_netmhcpan_output=True, reverse=False): ''' Target structure class. This class needs an ID (preferably a PDB ID), allele and pepide information. Args: @@ -263,7 +265,8 @@ def __init__(self, id, peptide, allele_type=[], MHC_class = 'I', output_dir: (string) Path to output directory. Defaults to current working directory. rm_netmhcpan_output: (bool) If True, removes the netmhcpan infile and outfile after having used them for netmhcpan. ''' - + + anchors.sort() super().__init__(id, peptide=peptide, allele_type=allele_type, MHC_class=MHC_class, M_chain_seq=M_chain_seq, N_chain_seq=N_chain_seq, B2M_seq=B2M_seq, @@ -272,6 +275,7 @@ def __init__(self, id, peptide, allele_type=[], MHC_class = 'I', self.initial_model = False self.contacts = False self.anchor_contacts = False + self.reverse = reverse # Changes all special characters in the case id to '-' self.id = re.sub('[^a-zA-Z0-9 \n\.]', '_', id) @@ -430,11 +434,6 @@ def retrieve_MHC_refseq(self, input_file = None, chain='M', permissive=False): alleles = [x for x in self.allele_type if any(y in x for y in PANDORA.alpha_genes)] elif chain == 'N': alleles = [x for x in self.allele_type if any(y in x for y in PANDORA.beta_genes)] - - if alleles == []: - print('WARNING: the provided allele(s) name have not been recognized as alpha or beta.') - print('this might cause PANDORA to assign the sequence to the wrong chain for MHC-II') - alleles = self.allele_type # Return the right sequences seq_flag = False #for seq in fasta_sequences: @@ -504,7 +503,7 @@ def fill_allele_seq_info(self, use_templ_seq=False): #Check if there are allele name for each MHC chain M_allele_flag = False N_allele_flag = False - if any(x in y for x in PANDORA.alpha_genes for y in self.allele_type) or self.MHC_class == 'I': + if any(x in y for x in PANDORA.alpha_genes for y in self.allele_type): M_allele_flag = True if self.MHC_class == 'II': if any(x in y for x in PANDORA.beta_genes for y in self.allele_type): @@ -600,8 +599,7 @@ def fill_allele_seq_info(self, use_templ_seq=False): def make_output_dir(self): ''' Create an output directory and move the template pdb there - Uses self.output_dir (str): Path to output directory. Defaults to os.getcwd(). - + Uses self.output_dir (str): Path to output directory. Defaults to os.getcwd(). Args: None ''' @@ -613,4 +611,4 @@ def make_output_dir(self): if not os.path.exists(self.output_dir): raise Exception('A problem occurred while creating output directory') except: - raise Exception('A problem occurred while creating output directory') \ No newline at end of file + raise Exception('A problem occurred while creating output directory') From bc5913932dfad5354dd840c204cb4b352621aa95 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 14:56:39 +0200 Subject: [PATCH 07/21] Add files via upload --- test/test_data/PANDORA_database.pkl | Bin 4330487 -> 11240603 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/test/test_data/PANDORA_database.pkl b/test/test_data/PANDORA_database.pkl index fc09428895018a07dfde0777965bf06a11e1d7f3..2ff53c179f8dffe00f874620b83868e8b4993851 100644 GIT binary patch literal 11240603 zcmeFa3#?^XS{~NZG)&#<>0zds>2A*qFb}{(g(h|1_f{}r*WGJBYVWgazj~kAZDxk< 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z9R(OfNbT|uC*;L4-Poq_K5x%a{P@p20ja?%)PeZ16(d$Q92+t7PXI}%(io45CX0qm zngqZO!n|B&Z*{Fl>$5P;On)caP?-o;C)=1h*{%!XA>L_ZyVJhvH$14Z8EiCn%UOx& z#=ZIQ#WHKA$}gdNq8EDhIHBnXh0GY|(~$Xx Date: Tue, 15 Oct 2024 14:59:38 +0200 Subject: [PATCH 08/21] Update test_pandora.py --- test/test_pandora.py | 63 +++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 59 insertions(+), 4 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 4598d6c1..f4eca8fd 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -110,6 +110,30 @@ def test_PMHC_target(): assert pass_test +#@pytest.mark.skip(reason="Redundant, already dovered by test_pandora_MHCII_modelling") +def test_PMHCII_target_reverse(): + # Create target object for reverse docking + target = Target('7T6I', + MHC_class='II', + allele_type=['HLA-B*5301', 'HLA-B*5301'], + peptide='KPIVQYDNF', + M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', + N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', + anchors=[12, 9 ,7, 4], # reverse anchors + reverse=True) # Reverse docking scenario + + # Test if the initial model is empty, MHC class, the reversed peptide, and anchors + pass_test = False + if (target.initial_model == False and + target.MHC_class == 'II' and + target.peptide == 'KPIVQYDNF' and + target.anchors == [4, 7, 9, 12]): + + pass_test = True + + assert pass_test + + #@pytest.mark.skip(reason="Redundant, already dovered by test_construct_database") def test_PMHC_template(): # Create template object @@ -213,7 +237,7 @@ def test_template_select_MHCII(): mod = Pandora.Pandora(target, db) mod.find_template(benchmark=True) - assert mod.template.id == '4Z7U' and mod.template.peptide == 'PSGEGSFQPSQENPQ' + assert mod.template.id == '4GG6' and mod.template.peptide == 'SGEGSFQPSQENP' def test_pandora_MHCI_modelling(): # Load database @@ -294,13 +318,43 @@ def test_pandora_MHCII_modelling(): mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') # Check if mod.template is initiated and if the initial model is created. Then checks molpdf of output. pass_test = False - if mod.template.id == '4Z7U' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: + if mod.template.id == '4GG6' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: pass_test = True # remove output file os.system('rm -r %s' % (target.output_dir)) assert pass_test +def test_pandora_MHCII_reverse_modelling(): + # Load database + db = Database.load() # Assume the database loading path is correct. + + # Create a target object for reverse docking + target = Target(id='7T6I', + MHC_class='II', + peptide='PVADAVIHASGKQMWQ', # Original peptide + M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', + N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', + anchors=[12, 9, 7, 4], # Reverse docking anchors + reverse=True) # Reverse docking scenario + + # Perform reverse modeling + mod = Pandora.Pandora(target, db) + mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') + + # Check if the template is initiated and if the initial model is created correctly + pass_test = False + if [c.id for c in mod.target.initial_model.get_chains()] == ['M', 'N', 'P']: + if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: + pass_test = True + + # Clean up the output directory + os.system('rm -r %s' % (target.output_dir)) + + # Ensure the test passes + assert pass_test + + def test_rmsd(): # Load database db = Database.load()#PANDORA.PANDORA_path + '/../test/test_data/Test_Pandora_MHCI_and_MHCII_data.pkl') @@ -315,9 +369,10 @@ def test_rmsd(): # Initiate Model object m = Model.Model(target, model_path=PANDORA.PANDORA_path + '/../test/test_data/1A1O.BL00010001.pdb') # Calculate L-RMSD and Core L-RMSD - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="whole") - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="core") + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') + m.calc_Core_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') # Check if the rmsds are between 0.5 and 2 (I gave some slack for the cases that modeller gets lucky. pass_test = m.lrmsd > 1 and m.lrmsd < 1.5 and m.core_lrmsd > 1 and m.core_lrmsd < 1.5 assert pass_test + From fdbe5163cf3064c4cc23d245dea17022d15ba8a2 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 14:10:54 +0100 Subject: [PATCH 09/21] Update test_pandora.py --- test/test_pandora.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index f4eca8fd..4d4c1c64 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -369,8 +369,8 @@ def test_rmsd(): # Initiate Model object m = Model.Model(target, model_path=PANDORA.PANDORA_path + '/../test/test_data/1A1O.BL00010001.pdb') # Calculate L-RMSD and Core L-RMSD - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') - m.calc_Core_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="whole") + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="core") # Check if the rmsds are between 0.5 and 2 (I gave some slack for the cases that modeller gets lucky. pass_test = m.lrmsd > 1 and m.lrmsd < 1.5 and m.core_lrmsd > 1 and m.core_lrmsd < 1.5 From 449b333778d10c7bc38d8a866eebd7971c5e9792 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 16:34:10 +0100 Subject: [PATCH 10/21] Update test_pandora.py --- test/test_pandora.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 4d4c1c64..8d48e55c 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -369,10 +369,11 @@ def test_rmsd(): # Initiate Model object m = Model.Model(target, model_path=PANDORA.PANDORA_path + '/../test/test_data/1A1O.BL00010001.pdb') # Calculate L-RMSD and Core L-RMSD - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="whole") - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="core") + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') + m.calc_Core_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') # Check if the rmsds are between 0.5 and 2 (I gave some slack for the cases that modeller gets lucky. pass_test = m.lrmsd > 1 and m.lrmsd < 1.5 and m.core_lrmsd > 1 and m.core_lrmsd < 1.5 assert pass_test + From c5b91f1f1bf427b5ee778a96f4f5567a938589db Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 16:47:11 +0100 Subject: [PATCH 11/21] Update test_pandora.py --- test/test_pandora.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 8d48e55c..e1932131 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -237,7 +237,7 @@ def test_template_select_MHCII(): mod = Pandora.Pandora(target, db) mod.find_template(benchmark=True) - assert mod.template.id == '4GG6' and mod.template.peptide == 'SGEGSFQPSQENP' + assert mod.template.id == '4Z7U' and mod.template.peptide == 'PVADAVIHASGKQMWQ' def test_pandora_MHCI_modelling(): # Load database @@ -318,7 +318,7 @@ def test_pandora_MHCII_modelling(): mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') # Check if mod.template is initiated and if the initial model is created. Then checks molpdf of output. pass_test = False - if mod.template.id == '4GG6' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: + if mod.template.id == '4Z7U' and [c.id for c in mod.target.initial_model.get_chains()] == ['M','N', 'P']: if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: pass_test = True # remove output file From 715d47d6e40473af7822ad6f29e53bbcdf1ecb10 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 16:54:42 +0100 Subject: [PATCH 12/21] Update test_pandora.py --- test/test_pandora.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index e1932131..3fc585de 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -237,7 +237,7 @@ def test_template_select_MHCII(): mod = Pandora.Pandora(target, db) mod.find_template(benchmark=True) - assert mod.template.id == '4Z7U' and mod.template.peptide == 'PVADAVIHASGKQMWQ' + assert mod.template.id == '4Z7U' and mod.template.peptide == 'PSGEGSFQPSQENPQ' def test_pandora_MHCI_modelling(): # Load database From fa12ded50ba4f1ab685b0e3319efd918bd690991 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 18:12:55 +0200 Subject: [PATCH 13/21] Update test_pandora.py --- test/test_pandora.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 3fc585de..446b7bfa 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -369,8 +369,8 @@ def test_rmsd(): # Initiate Model object m = Model.Model(target, model_path=PANDORA.PANDORA_path + '/../test/test_data/1A1O.BL00010001.pdb') # Calculate L-RMSD and Core L-RMSD - m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') - m.calc_Core_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb') + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="whole") + m.calc_LRMSD(PANDORA.PANDORA_path + '/../test/test_data/PDBs/pMHCI/1A1O.pdb', ligand_zone="core") # Check if the rmsds are between 0.5 and 2 (I gave some slack for the cases that modeller gets lucky. pass_test = m.lrmsd > 1 and m.lrmsd < 1.5 and m.core_lrmsd > 1 and m.core_lrmsd < 1.5 From ac997c21f42b2962533f6408a64178e1c08dab65 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 19:24:30 +0100 Subject: [PATCH 14/21] Update test_pandora.py --- test/test_pandora.py | 58 +------------------------------------------- 1 file changed, 1 insertion(+), 57 deletions(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 446b7bfa..526a7af5 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -42,7 +42,7 @@ def test_construct_database(): # Construct database object db = Database.Database() - db.construct_database(save=PANDORA.PANDORA_data + '/PANDORA_database.pkl', download=False) + db.construct_database(save=PANDORA.PANDORA_data + '/database/PANDORA_database.pkl', download=False) # test the creation of bad files, log files and the information inside of the database object peptide_flag = False @@ -110,30 +110,6 @@ def test_PMHC_target(): assert pass_test -#@pytest.mark.skip(reason="Redundant, already dovered by test_pandora_MHCII_modelling") -def test_PMHCII_target_reverse(): - # Create target object for reverse docking - target = Target('7T6I', - MHC_class='II', - allele_type=['HLA-B*5301', 'HLA-B*5301'], - peptide='KPIVQYDNF', - M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', - N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', - anchors=[12, 9 ,7, 4], # reverse anchors - reverse=True) # Reverse docking scenario - - # Test if the initial model is empty, MHC class, the reversed peptide, and anchors - pass_test = False - if (target.initial_model == False and - target.MHC_class == 'II' and - target.peptide == 'KPIVQYDNF' and - target.anchors == [4, 7, 9, 12]): - - pass_test = True - - assert pass_test - - #@pytest.mark.skip(reason="Redundant, already dovered by test_construct_database") def test_PMHC_template(): # Create template object @@ -325,36 +301,6 @@ def test_pandora_MHCII_modelling(): os.system('rm -r %s' % (target.output_dir)) assert pass_test -def test_pandora_MHCII_reverse_modelling(): - # Load database - db = Database.load() # Assume the database loading path is correct. - - # Create a target object for reverse docking - target = Target(id='7T6I', - MHC_class='II', - peptide='PVADAVIHASGKQMWQ', # Original peptide - M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', - N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', - anchors=[12, 9, 7, 4], # Reverse docking anchors - reverse=True) # Reverse docking scenario - - # Perform reverse modeling - mod = Pandora.Pandora(target, db) - mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') - - # Check if the template is initiated and if the initial model is created correctly - pass_test = False - if [c.id for c in mod.target.initial_model.get_chains()] == ['M', 'N', 'P']: - if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: - pass_test = True - - # Clean up the output directory - os.system('rm -r %s' % (target.output_dir)) - - # Ensure the test passes - assert pass_test - - def test_rmsd(): # Load database db = Database.load()#PANDORA.PANDORA_path + '/../test/test_data/Test_Pandora_MHCI_and_MHCII_data.pkl') @@ -375,5 +321,3 @@ def test_rmsd(): pass_test = m.lrmsd > 1 and m.lrmsd < 1.5 and m.core_lrmsd > 1 and m.core_lrmsd < 1.5 assert pass_test - - From 678362468c9e17e499dab962df0887ac7e03d140 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 19:50:21 +0100 Subject: [PATCH 15/21] Update README.md --- README.md | 22 ++++++++++++---------- 1 file changed, 12 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index c3b402b7..900fa2b7 100755 --- a/README.md +++ b/README.md @@ -376,30 +376,32 @@ target = Target(id = 'myMHCITestCase', case = Pandora.Pandora(target, db) case.model(helix=target.helix) ``` -#### Example 5: Generating a peptide:MHC class II complex given the peptide sequence -To model a peptide:MHC class II complex, you only need to specify that in *PMHC.Target()* function: as *MHC_class='II'* (By default it is set to model MHC class I). +How to run PANDORA for a peptide sequence with anchor residues [10, 7, 5, 2] in reverse order: ```python +## Import required modules from PANDORA import Target from PANDORA import Pandora from PANDORA import Database -## A. Load pregenerated database of all pMHC PDBs as templates +## A. Load local Database db = Database.load() -target = Target(id='myMHCIITestCase', - MHC_class = 'II', - allele_type = ['HLA-DRA*0102', 'HLA-DRB1*0101'], - peptide = 'GELIGILNAAKVPAD', - anchors = [4, 7, 9, 12]) +## B. Create Target object with reverse peptide option +target = Target(id='reversedTestCase', + MHC_class='II', + peptide='VLQAGFFLLTRIL', + allele_type=['HLA-DPA1*02:01', 'HLA-DPB1*01:01'], + anchors=[10, 7, 5, 2], # Input anchors in reverse order + reverse=True) # Flag to indicate the use of reversed peptides +## C. Perform modelling case = Pandora.Pandora(target, db) case.model() ``` -Note: For MHC II, no canonical anchors can be defined. Therefore the user must either install and use NetMHCIIpan or directly input the anchors positions as *anchors* in *PMHC.Target()* -#### Example 6: Benchmark PANDORA on one modelling case +#### Example 7: Benchmark PANDORA on one modelling case Evaluate the framework on a target with a known experimental structure: - Provide the PDB ID for the *Target* class From afff96caea864cceefc3544483185c447909edea Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 19:55:08 +0100 Subject: [PATCH 16/21] Update README.md --- README.md | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/README.md b/README.md index 900fa2b7..9e760dcc 100755 --- a/README.md +++ b/README.md @@ -377,31 +377,30 @@ case = Pandora.Pandora(target, db) case.model(helix=target.helix) ``` -How to run PANDORA for a peptide sequence with anchor residues [10, 7, 5, 2] in reverse order: +#### Example 5: Generating a peptide:MHC class II complex given the peptide sequence + +To model a peptide:MHC class II complex, you only need to specify that in *PMHC.Target()* function: as *MHC_class='II'* (By default it is set to model MHC class I). ```python -## Import required modules from PANDORA import Target from PANDORA import Pandora from PANDORA import Database -## A. Load local Database +## A. Load pregenerated database of all pMHC PDBs as templates db = Database.load() -## B. Create Target object with reverse peptide option -target = Target(id='reversedTestCase', - MHC_class='II', - peptide='VLQAGFFLLTRIL', - allele_type=['HLA-DPA1*02:01', 'HLA-DPB1*01:01'], - anchors=[10, 7, 5, 2], # Input anchors in reverse order - reverse=True) # Flag to indicate the use of reversed peptides +target = Target(id='myMHCIITestCase', + MHC_class = 'II', + allele_type = ['HLA-DRA*0102', 'HLA-DRB1*0101'], + peptide = 'GELIGILNAAKVPAD', + anchors = [4, 7, 9, 12]) -## C. Perform modelling case = Pandora.Pandora(target, db) case.model() ``` +Note: For MHC II, no canonical anchors can be defined. Therefore the user must either install and use NetMHCIIpan or directly input the anchors positions as *anchors* in *PMHC.Target()* -#### Example 7: Benchmark PANDORA on one modelling case +#### Example 6: Benchmark PANDORA on one modelling case Evaluate the framework on a target with a known experimental structure: - Provide the PDB ID for the *Target* class From f098ad432ccb439fec3ad3728d5fed989e8e7edd Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 20:28:24 +0100 Subject: [PATCH 17/21] Update README.md --- README.md | 53 +++++++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 51 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 9e760dcc..48b9b0b1 100755 --- a/README.md +++ b/README.md @@ -376,7 +376,6 @@ target = Target(id = 'myMHCITestCase', case = Pandora.Pandora(target, db) case.model(helix=target.helix) ``` - #### Example 5: Generating a peptide:MHC class II complex given the peptide sequence To model a peptide:MHC class II complex, you only need to specify that in *PMHC.Target()* function: as *MHC_class='II'* (By default it is set to model MHC class I). @@ -400,7 +399,57 @@ case.model() ``` Note: For MHC II, no canonical anchors can be defined. Therefore the user must either install and use NetMHCIIpan or directly input the anchors positions as *anchors* in *PMHC.Target()* -#### Example 6: Benchmark PANDORA on one modelling case +#### Example 6: Generating a peptide:MHC class II complex with a reversed peptide + +Reversed peptide binding is often observed in specific alleles of MHC-II, but PANDORA allows you to model reverse peptides for any MHC-II allele. + +**Note**: When performing reversed peptide modeling, **only the anchor residues should be considered in reverse order**, while the rest of the peptide should maintain its normal sequence. This ensures that the reversed template preserves the correct binding interactions at the MHC anchor positions. + +Required Information: + +- Peptide sequence (normal sequence) + +- MHC allele or MHC sequence + +- Anchor residues (input in reverse order, descending) + +Steps: + +- A. Load the template database + +- B. Creating a Target object based on the given target information, with the reverse option set to True + +- C. Generating the pMHC model using the reversed template + +As illustrated in the figure, this example demonstrates a peptide sequence with anchor residues [11, 8, 6, 3] in reverse order. + +Logo + +How to run PANDORA for a peptide sequence with anchor residues [10, 7, 5, 2] in reverse order: + +```python +## Import required modules +from PANDORA import Target +from PANDORA import Pandora +from PANDORA import Database + +## A. Load local Database +db = Database.load() + +## B. Create Target object with reverse peptide option +target = Target(id='reversedTestCase', + MHC_class='II', + peptide='VLQAGFFLLTRIL', + allele_type=['HLA-DPA1*02:01', 'HLA-DPB1*01:01'], + anchors=[10, 7, 5, 2], # Input anchors in reverse order + reverse=True) # Flag to indicate the use of reversed peptides + +## C. Perform modelling +case = Pandora.Pandora(target, db) +case.model() +``` + +#### Example 7: Benchmark PANDORA on one modelling case Evaluate the framework on a target with a known experimental structure: - Provide the PDB ID for the *Target* class From 940ef75ab32d6e18f6e4d89599c2a5e2dd946950 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 20:34:19 +0100 Subject: [PATCH 18/21] Update test_pandora.py --- test/test_pandora.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/test_pandora.py b/test/test_pandora.py index 526a7af5..4598d6c1 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -42,7 +42,7 @@ def test_construct_database(): # Construct database object db = Database.Database() - db.construct_database(save=PANDORA.PANDORA_data + '/database/PANDORA_database.pkl', download=False) + db.construct_database(save=PANDORA.PANDORA_data + '/PANDORA_database.pkl', download=False) # test the creation of bad files, log files and the information inside of the database object peptide_flag = False From 9c088f1345ac0aeb90ff0f98d8897db3be5a4195 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 20:40:00 +0100 Subject: [PATCH 19/21] Update test_pandora.py --- test/test_pandora.py | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/test/test_pandora.py b/test/test_pandora.py index 4598d6c1..c6bb633f 100644 --- a/test/test_pandora.py +++ b/test/test_pandora.py @@ -301,6 +301,35 @@ def test_pandora_MHCII_modelling(): os.system('rm -r %s' % (target.output_dir)) assert pass_test +def test_pandora_MHCII_reverse_modelling(): + # Load database + db = Database.load() # Assume the database loading path is correct. + + # Create a target object for reverse docking + target = Target(id='7T6I', + MHC_class='II', + peptide='PVADAVIHASGKQMWQ', # Original peptide + M_chain_seq='IKADHVSTYAAFVQTHRPTGEFMFEFDEDEQFYVDLDKKETVWHLEEFGRAFSFEAQGGLANIAILNNNLNTLIQRSNHTQAANDPPEVTVFPKEPVELGQPNTLICHIDRFFPPVLNVTWLCNGEPVTEGVAESLFLPRTDYSFHKFHYLTFVPSAEDVYDCRVEHWGLDQPLLKHWEATSG', + N_chain_seq='RATPENYVYQGRQECYAFNGTQRFLERYIYNREEYARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRVCRHNYELDEAVTLQRRVQPKVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYICQVEHTSLDSPVTVEWKATGG', + anchors=[12, 9, 7, 4], # Reverse docking anchors + reverse=True) # Reverse docking scenario + + # Perform reverse modeling + mod = Pandora.Pandora(target, db) + mod.model(n_loop_models=1, restraints_stdev=0.3, benchmark=True, loop_refinement='very_fast') + + # Check if the template is initiated and if the initial model is created correctly + pass_test = False + if [c.id for c in mod.target.initial_model.get_chains()] == ['M', 'N', 'P']: + if float(mod.results[0].molpdf) < 1000 and float(mod.results[0].molpdf) > -1000: + pass_test = True + + # Clean up the output directory + os.system('rm -r %s' % (target.output_dir)) + + # Ensure the test passes + assert pass_test + def test_rmsd(): # Load database db = Database.load()#PANDORA.PANDORA_path + '/../test/test_data/Test_Pandora_MHCI_and_MHCII_data.pkl') From d38ad6491eb401dd17baaf2d089dbf00c4704e5e Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 21:57:23 +0200 Subject: [PATCH 20/21] Create 4Z7U_reverse.pdb --- .../PDBs/pMHCII_reversed/4Z7U_reverse.pdb | 3009 +++++++++++++++++ 1 file changed, 3009 insertions(+) create mode 100644 test/test_data/PDBs/pMHCII_reversed/4Z7U_reverse.pdb diff --git a/test/test_data/PDBs/pMHCII_reversed/4Z7U_reverse.pdb b/test/test_data/PDBs/pMHCII_reversed/4Z7U_reverse.pdb new file mode 100644 index 00000000..79c9cdbe --- /dev/null +++ b/test/test_data/PDBs/pMHCII_reversed/4Z7U_reverse.pdb @@ -0,0 +1,3009 @@ +ATOM 1 N ASP M 1 30.730 18.439 23.149 1.00 0.00 N +ATOM 5 CA ASP M 1 30.692 19.856 22.773 1.00 0.00 C +ATOM 7 C ASP M 1 30.542 20.723 24.040 1.00 0.00 C +ATOM 8 O ASP M 1 29.440 21.169 24.380 1.00 0.00 O +ATOM 9 CB ASP M 1 29.558 20.129 21.754 1.00 0.00 C +ATOM 12 CG ASP M 1 29.743 21.360 20.871 1.00 0.00 C +ATOM 13 OD1 ASP M 1 30.399 22.341 21.330 1.00 0.00 O +ATOM 14 OD2 ASP M 1 29.201 21.363 19.735 1.00 0.00 O +ATOM 15 N ILE M 2 31.681 20.949 24.721 1.00 0.00 N +ATOM 17 CA ILE M 2 31.845 21.659 25.992 1.00 0.00 C +ATOM 19 C ILE M 2 31.268 23.085 25.948 1.00 0.00 C +ATOM 20 O ILE M 2 31.388 23.779 24.933 1.00 0.00 O +ATOM 21 CB ILE M 2 33.337 21.691 26.448 1.00 0.00 C +ATOM 23 CG1 ILE M 2 34.215 20.548 25.839 1.00 0.00 C +ATOM 26 CG2 ILE M 2 33.469 21.794 27.972 1.00 0.00 C +ATOM 30 CD1 ILE M 2 33.966 19.055 26.320 1.00 0.00 C +ATOM 34 N VAL M 3 30.667 23.507 27.085 1.00 0.00 N +ATOM 36 CA VAL M 3 30.045 24.820 27.338 1.00 0.00 C +ATOM 38 C VAL M 3 30.766 25.482 28.534 1.00 0.00 C +ATOM 39 O VAL M 3 30.808 24.901 29.617 1.00 0.00 O +ATOM 40 CB VAL M 3 28.501 24.713 27.545 1.00 0.00 C +ATOM 42 CG1 VAL M 3 28.120 23.527 28.434 1.00 0.00 C +ATOM 46 CG2 VAL M 3 27.902 26.018 28.063 1.00 0.00 C +ATOM 50 N ALA M 4 31.393 26.653 28.293 1.00 0.00 N +ATOM 52 CA ALA M 4 32.158 27.424 29.275 1.00 0.00 C +ATOM 54 C ALA M 4 32.006 28.907 29.041 1.00 0.00 C +ATOM 55 O ALA M 4 31.671 29.303 27.924 1.00 0.00 O +ATOM 56 CB ALA M 4 33.625 27.059 29.179 1.00 0.00 C +ATOM 60 N ASP M 5 32.292 29.741 30.072 1.00 0.00 N +ATOM 62 CA ASP M 5 32.281 31.204 29.928 1.00 0.00 C +ATOM 64 C ASP M 5 33.401 31.627 28.959 1.00 0.00 C +ATOM 65 O ASP M 5 33.221 32.538 28.152 1.00 0.00 O +ATOM 66 CB ASP M 5 32.474 31.910 31.285 1.00 0.00 C +ATOM 69 CG ASP M 5 31.482 31.578 32.379 1.00 0.00 C +ATOM 70 OD1 ASP M 5 30.344 31.147 32.048 1.00 0.00 O +ATOM 71 OD2 ASP M 5 31.823 31.791 33.571 1.00 0.00 O +ATOM 72 N HIS M 6 34.561 30.949 29.053 1.00 0.00 N +ATOM 74 CA HIS M 6 35.722 31.196 28.210 1.00 0.00 C +ATOM 76 C HIS M 6 36.395 29.913 27.756 1.00 0.00 C +ATOM 77 O HIS M 6 36.508 28.935 28.512 1.00 0.00 O +ATOM 78 CB HIS M 6 36.754 32.054 28.933 1.00 0.00 C +ATOM 81 CG HIS M 6 36.187 33.283 29.533 1.00 0.00 C +ATOM 82 ND1 HIS M 6 35.746 34.322 28.748 1.00 0.00 N +ATOM 84 CD2 HIS M 6 36.016 33.604 30.832 1.00 0.00 C +ATOM 86 CE1 HIS M 6 35.341 35.257 29.585 1.00 0.00 C +ATOM 88 NE2 HIS M 6 35.475 34.867 30.853 1.00 0.00 N +ATOM 89 N VAL M 7 36.873 29.958 26.511 1.00 0.00 N +ATOM 91 CA VAL M 7 37.631 28.924 25.826 1.00 0.00 C +ATOM 93 C VAL M 7 38.861 29.571 25.252 1.00 0.00 C +ATOM 94 O VAL M 7 38.776 30.500 24.429 1.00 0.00 O +ATOM 95 CB VAL M 7 36.870 28.131 24.714 1.00 0.00 C +ATOM 97 CG1 VAL M 7 37.710 26.961 24.188 1.00 0.00 C +ATOM 101 CG2 VAL M 7 35.506 27.648 25.197 1.00 0.00 C +ATOM 105 N ALA M 8 39.997 29.005 25.628 1.00 0.00 N +ATOM 107 CA ALA M 8 41.308 29.350 25.139 1.00 0.00 C +ATOM 109 C ALA M 8 42.014 28.118 24.607 1.00 0.00 C +ATOM 110 O ALA M 8 41.826 27.005 25.134 1.00 0.00 O +ATOM 111 CB ALA M 8 42.111 29.941 26.270 1.00 0.00 C +ATOM 115 N SER M 9 42.863 28.325 23.599 1.00 0.00 N +ATOM 117 CA SER M 9 43.763 27.302 23.053 1.00 0.00 C +ATOM 119 C SER M 9 45.184 27.722 23.418 1.00 0.00 C +ATOM 120 O SER M 9 45.676 28.743 22.919 1.00 0.00 O +ATOM 121 CB SER M 9 43.612 27.157 21.537 1.00 0.00 C +ATOM 124 OG SER M 9 42.290 26.870 21.121 1.00 0.00 O +ATOM 126 N TYR M 10 45.838 26.973 24.311 1.00 0.00 N +ATOM 128 CA TYR M 10 47.214 27.298 24.734 1.00 0.00 C +ATOM 130 C TYR M 10 48.238 26.142 24.440 1.00 0.00 C +ATOM 131 O TYR M 10 48.775 25.566 25.401 1.00 0.00 O +ATOM 132 CB TYR M 10 47.246 27.617 26.243 1.00 0.00 C +ATOM 135 CG TYR M 10 46.373 28.735 26.772 1.00 0.00 C +ATOM 136 CD1 TYR M 10 46.352 29.987 26.152 1.00 0.00 C +ATOM 138 CD2 TYR M 10 45.732 28.613 28.007 1.00 0.00 C +ATOM 140 CE1 TYR M 10 45.614 31.048 26.686 1.00 0.00 C +ATOM 142 CE2 TYR M 10 45.014 29.670 28.566 1.00 0.00 C +ATOM 144 CZ TYR M 10 44.969 30.891 27.912 1.00 0.00 C +ATOM 145 OH TYR M 10 44.215 31.897 28.465 1.00 0.00 O +ATOM 147 N GLY M 11 48.509 25.802 23.168 1.00 0.00 N +ATOM 149 CA GLY M 11 47.963 26.442 21.980 1.00 0.00 C +ATOM 152 C GLY M 11 47.558 25.562 20.817 1.00 0.00 C +ATOM 153 O GLY M 11 47.297 24.365 20.978 1.00 0.00 O +ATOM 154 N VAL M 12 47.417 26.208 19.643 1.00 0.00 N +ATOM 156 CA VAL M 12 47.063 25.596 18.360 1.00 0.00 C +ATOM 158 C VAL M 12 48.390 25.247 17.672 1.00 0.00 C +ATOM 159 O VAL M 12 49.210 26.132 17.373 1.00 0.00 O +ATOM 160 CB VAL M 12 46.141 26.493 17.496 1.00 0.00 C +ATOM 162 CG1 VAL M 12 45.754 25.792 16.206 1.00 0.00 C +ATOM 166 CG2 VAL M 12 44.898 26.906 18.253 1.00 0.00 C +ATOM 170 N ASN M 13 48.630 23.940 17.523 1.00 0.00 N +ATOM 172 CA ASN M 13 49.848 23.405 16.935 1.00 0.00 C +ATOM 174 C ASN M 13 49.492 22.742 15.640 1.00 0.00 C +ATOM 175 O ASN M 13 48.691 21.812 15.626 1.00 0.00 O +ATOM 176 CB ASN M 13 50.538 22.414 17.881 1.00 0.00 C +ATOM 179 CG ASN M 13 50.938 22.943 19.229 1.00 0.00 C +ATOM 180 OD1 ASN M 13 52.116 22.900 19.600 1.00 0.00 O +ATOM 181 ND2 ASN M 13 49.962 23.342 20.034 1.00 0.00 N +ATOM 184 N LEU M 14 50.075 23.220 14.554 1.00 0.00 N +ATOM 186 CA LEU M 14 49.802 22.694 13.231 1.00 0.00 C +ATOM 188 C LEU M 14 51.125 22.352 12.506 1.00 0.00 C +ATOM 189 O LEU M 14 52.095 23.104 12.579 1.00 0.00 O +ATOM 190 CB LEU M 14 48.963 23.728 12.443 1.00 0.00 C +ATOM 193 CG LEU M 14 48.756 23.474 10.941 1.00 0.00 C +ATOM 195 CD1 LEU M 14 47.661 22.452 10.690 1.00 0.00 C +ATOM 199 CD2 LEU M 14 48.479 24.749 10.194 1.00 0.00 C +ATOM 203 N TYR M 15 51.157 21.192 11.845 1.00 0.00 N +ATOM 205 CA TYR M 15 52.272 20.736 11.034 1.00 0.00 C +ATOM 207 C TYR M 15 51.748 19.838 9.934 1.00 0.00 C +ATOM 208 O TYR M 15 51.003 18.892 10.207 1.00 0.00 O +ATOM 209 CB TYR M 15 53.349 20.021 11.851 1.00 0.00 C +ATOM 212 CG TYR M 15 54.560 19.672 11.012 1.00 0.00 C +ATOM 213 CD1 TYR M 15 55.557 20.609 10.773 1.00 0.00 C +ATOM 215 CD2 TYR M 15 54.678 18.425 10.409 1.00 0.00 C +ATOM 217 CE1 TYR M 15 56.653 20.310 9.974 1.00 0.00 C +ATOM 219 CE2 TYR M 15 55.772 18.112 9.608 1.00 0.00 C +ATOM 221 CZ TYR M 15 56.763 19.058 9.395 1.00 0.00 C +ATOM 222 OH TYR M 15 57.878 18.776 8.641 1.00 0.00 O +ATOM 224 N GLN M 16 52.139 20.135 8.691 1.00 0.00 N +ATOM 226 CA GLN M 16 51.665 19.405 7.536 1.00 0.00 C +ATOM 228 C GLN M 16 52.795 19.131 6.556 1.00 0.00 C +ATOM 229 O GLN M 16 53.725 19.929 6.450 1.00 0.00 O +ATOM 230 CB GLN M 16 50.494 20.143 6.844 1.00 0.00 C +ATOM 233 CG GLN M 16 50.811 21.513 6.212 1.00 0.00 C +ATOM 236 CD GLN M 16 49.571 22.301 5.829 1.00 0.00 C +ATOM 237 OE1 GLN M 16 48.531 21.754 5.471 1.00 0.00 O +ATOM 238 NE2 GLN M 16 49.653 23.615 5.876 1.00 0.00 N +ATOM 241 N SER M 17 52.683 17.999 5.832 1.00 0.00 N +ATOM 243 CA SER M 17 53.626 17.513 4.833 1.00 0.00 C +ATOM 245 C SER M 17 53.860 18.494 3.674 1.00 0.00 C +ATOM 246 O SER M 17 54.996 18.591 3.205 1.00 0.00 O +ATOM 247 CB SER M 17 53.154 16.175 4.273 1.00 0.00 C +ATOM 250 OG SER M 17 51.881 16.273 3.664 1.00 0.00 O +ATOM 252 N TYR M 18 52.804 19.217 3.225 1.00 0.00 N +ATOM 254 CA TYR M 18 52.898 20.169 2.114 1.00 0.00 C +ATOM 256 C TYR M 18 53.697 21.388 2.529 1.00 0.00 C +ATOM 257 O TYR M 18 53.222 22.229 3.294 1.00 0.00 O +ATOM 258 CB TYR M 18 51.513 20.568 1.585 1.00 0.00 C +ATOM 261 CG TYR M 18 51.570 21.520 0.409 1.00 0.00 C +ATOM 262 CD1 TYR M 18 51.813 21.054 -0.882 1.00 0.00 C +ATOM 264 CD2 TYR M 18 51.395 22.892 0.586 1.00 0.00 C +ATOM 266 CE1 TYR M 18 51.889 21.930 -1.966 1.00 0.00 C +ATOM 268 CE2 TYR M 18 51.482 23.778 -0.491 1.00 0.00 C +ATOM 270 CZ TYR M 18 51.716 23.292 -1.767 1.00 0.00 C +ATOM 271 OH TYR M 18 51.761 24.161 -2.837 1.00 0.00 O +ATOM 273 N GLY M 19 54.904 21.463 1.985 1.00 0.00 N +ATOM 275 CA GLY M 19 55.884 22.502 2.261 1.00 0.00 C +ATOM 278 C GLY M 19 57.209 21.850 2.602 1.00 0.00 C +ATOM 279 O GLY M 19 58.100 21.827 1.748 1.00 0.00 O +ATOM 280 N PRO M 20 57.370 21.231 3.805 1.00 0.00 N +ATOM 281 CA PRO M 20 56.412 21.140 4.923 1.00 0.00 C +ATOM 283 C PRO M 20 56.224 22.493 5.586 1.00 0.00 C +ATOM 284 O PRO M 20 57.076 23.362 5.409 1.00 0.00 O +ATOM 285 CB PRO M 20 57.066 20.115 5.849 1.00 0.00 C +ATOM 288 CG PRO M 20 58.523 20.269 5.605 1.00 0.00 C +ATOM 291 CD PRO M 20 58.647 20.568 4.144 1.00 0.00 C +ATOM 294 N SER M 21 55.102 22.700 6.300 1.00 0.00 N +ATOM 296 CA SER M 21 54.820 23.959 6.997 1.00 0.00 C +ATOM 298 C SER M 21 54.123 23.699 8.319 1.00 0.00 C +ATOM 299 O SER M 21 53.430 22.694 8.481 1.00 0.00 O +ATOM 300 CB SER M 21 53.987 24.916 6.142 1.00 0.00 C +ATOM 303 OG SER M 21 52.778 24.337 5.678 1.00 0.00 O +ATOM 305 N GLY M 22 54.351 24.605 9.259 1.00 0.00 N +ATOM 307 CA GLY M 22 53.783 24.559 10.593 1.00 0.00 C +ATOM 310 C GLY M 22 53.245 25.897 11.049 1.00 0.00 C +ATOM 311 O GLY M 22 53.570 26.947 10.481 1.00 0.00 O +ATOM 312 N GLN M 23 52.412 25.863 12.091 1.00 0.00 N +ATOM 314 CA GLN M 23 51.858 27.064 12.700 1.00 0.00 C +ATOM 316 C GLN M 23 51.747 26.833 14.175 1.00 0.00 C +ATOM 317 O GLN M 23 51.347 25.743 14.590 1.00 0.00 O +ATOM 318 CB GLN M 23 50.491 27.433 12.092 1.00 0.00 C +ATOM 321 CG GLN M 23 50.038 28.839 12.451 1.00 0.00 C +ATOM 324 CD GLN M 23 48.632 29.148 12.007 1.00 0.00 C +ATOM 325 OE1 GLN M 23 48.388 29.606 10.889 1.00 0.00 O +ATOM 326 NE2 GLN M 23 47.681 28.951 12.889 1.00 0.00 N +ATOM 329 N TYR M 24 52.158 27.833 14.973 1.00 0.00 N +ATOM 331 CA TYR M 24 52.012 27.844 16.428 1.00 0.00 C +ATOM 333 C TYR M 24 51.390 29.158 16.841 1.00 0.00 C +ATOM 334 O TYR M 24 51.914 30.222 16.518 1.00 0.00 O +ATOM 335 CB TYR M 24 53.311 27.595 17.205 1.00 0.00 C +ATOM 338 CG TYR M 24 53.024 27.369 18.682 1.00 0.00 C +ATOM 339 CD1 TYR M 24 52.789 28.443 19.544 1.00 0.00 C +ATOM 341 CD2 TYR M 24 52.926 26.083 19.203 1.00 0.00 C +ATOM 343 CE1 TYR M 24 52.433 28.238 20.871 1.00 0.00 C +ATOM 345 CE2 TYR M 24 52.601 25.868 20.540 1.00 0.00 C +ATOM 347 CZ TYR M 24 52.351 26.946 21.369 1.00 0.00 C +ATOM 348 OH TYR M 24 52.019 26.712 22.681 1.00 0.00 O +ATOM 350 N SER M 25 50.270 29.071 17.584 1.00 0.00 N +ATOM 352 CA SER M 25 49.496 30.215 18.063 1.00 0.00 C +ATOM 354 C SER M 25 48.694 29.891 19.339 1.00 0.00 C +ATOM 355 O SER M 25 48.483 28.718 19.667 1.00 0.00 O +ATOM 356 CB SER M 25 48.536 30.673 16.977 1.00 0.00 C +ATOM 359 OG SER M 25 47.697 29.606 16.579 1.00 0.00 O +ATOM 361 N HIS M 26 48.271 30.951 20.063 1.00 0.00 N +ATOM 363 CA HIS M 26 47.384 30.888 21.224 1.00 0.00 C +ATOM 365 C HIS M 26 46.148 31.721 20.915 1.00 0.00 C +ATOM 366 O HIS M 26 46.256 32.808 20.338 1.00 0.00 O +ATOM 367 CB HIS M 26 48.051 31.356 22.527 1.00 0.00 C +ATOM 370 CG HIS M 26 49.059 30.409 23.128 1.00 0.00 C +ATOM 371 ND1 HIS M 26 49.506 30.572 24.430 1.00 0.00 N +ATOM 372 CD2 HIS M 26 49.715 29.358 22.582 1.00 0.00 C +ATOM 374 CE1 HIS M 26 50.414 29.631 24.628 1.00 0.00 C +ATOM 376 NE2 HIS M 26 50.566 28.872 23.552 1.00 0.00 N +ATOM 378 N GLU M 27 44.970 31.188 21.259 1.00 0.00 N +ATOM 380 CA GLU M 27 43.684 31.846 21.019 1.00 0.00 C +ATOM 382 C GLU M 27 42.927 32.021 22.322 1.00 0.00 C +ATOM 383 O GLU M 27 43.108 31.226 23.247 1.00 0.00 O +ATOM 384 CB GLU M 27 42.826 31.028 20.036 1.00 0.00 C +ATOM 387 CG GLU M 27 43.288 31.027 18.582 1.00 0.00 C +ATOM 390 CD GLU M 27 42.700 29.946 17.684 1.00 0.00 C +ATOM 391 OE1 GLU M 27 41.869 29.144 18.167 1.00 0.00 O +ATOM 392 OE2 GLU M 27 43.096 29.877 16.499 1.00 0.00 O +ATOM 393 N PHE M 28 42.066 33.044 22.393 1.00 0.00 N +ATOM 395 CA PHE M 28 41.182 33.250 23.530 1.00 0.00 C +ATOM 397 C PHE M 28 39.838 33.765 23.035 1.00 0.00 C +ATOM 398 O PHE M 28 39.780 34.803 22.360 1.00 0.00 O +ATOM 399 CB PHE M 28 41.779 34.189 24.578 1.00 0.00 C +ATOM 402 CG PHE M 28 41.094 34.155 25.919 1.00 0.00 C +ATOM 403 CD1 PHE M 28 41.467 33.235 26.882 1.00 0.00 C +ATOM 405 CD2 PHE M 28 40.099 35.069 26.235 1.00 0.00 C +ATOM 407 CE1 PHE M 28 40.845 33.215 28.141 1.00 0.00 C +ATOM 409 CE2 PHE M 28 39.482 35.059 27.504 1.00 0.00 C +ATOM 411 CZ PHE M 28 39.862 34.128 28.447 1.00 0.00 C +ATOM 413 N ASP M 29 38.763 33.012 23.334 1.00 0.00 N +ATOM 415 CA ASP M 29 37.385 33.344 22.969 1.00 0.00 C +ATOM 417 C ASP M 29 37.230 33.610 21.473 1.00 0.00 C +ATOM 418 O ASP M 29 36.441 34.479 21.084 1.00 0.00 O +ATOM 419 CB ASP M 29 36.842 34.531 23.790 1.00 0.00 C +ATOM 422 CG ASP M 29 36.514 34.180 25.230 1.00 0.00 C +ATOM 423 OD1 ASP M 29 36.376 32.981 25.527 1.00 0.00 O +ATOM 424 OD2 ASP M 29 36.401 35.115 26.059 1.00 0.00 O +ATOM 425 N GLY M 30 37.968 32.821 20.674 1.00 0.00 N +ATOM 427 CA GLY M 30 37.948 32.804 19.215 1.00 0.00 C +ATOM 430 C GLY M 30 38.858 33.765 18.493 1.00 0.00 C +ATOM 431 O GLY M 30 38.837 33.807 17.257 1.00 0.00 O +ATOM 432 N ASP M 31 39.642 34.551 19.252 1.00 0.00 N +ATOM 434 CA ASP M 31 40.566 35.537 18.704 1.00 0.00 C +ATOM 436 C ASP M 31 41.992 35.126 19.037 1.00 0.00 C +ATOM 437 O ASP M 31 42.251 34.580 20.102 1.00 0.00 O +ATOM 438 CB ASP M 31 40.233 36.961 19.213 1.00 0.00 C +ATOM 441 CG ASP M 31 38.894 37.528 18.718 1.00 0.00 C +ATOM 442 OD1 ASP M 31 38.584 37.375 17.509 1.00 0.00 O +ATOM 443 OD2 ASP M 31 38.172 38.157 19.532 1.00 0.00 O +ATOM 444 N GLU M 32 42.897 35.331 18.104 1.00 0.00 N +ATOM 446 CA GLU M 32 44.308 34.956 18.207 1.00 0.00 C +ATOM 448 C GLU M 32 45.038 35.985 19.016 1.00 0.00 C +ATOM 449 O GLU M 32 45.014 37.172 18.682 1.00 0.00 O +ATOM 450 CB GLU M 32 44.916 34.799 16.778 1.00 0.00 C +ATOM 453 CG GLU M 32 46.429 34.839 16.626 1.00 0.00 C +ATOM 456 CD GLU M 32 46.972 34.830 15.203 1.00 0.00 C +ATOM 457 OE1 GLU M 32 46.441 35.569 14.334 1.00 0.00 O +ATOM 458 OE2 GLU M 32 47.975 34.114 14.974 1.00 0.00 O +ATOM 459 N GLU M 33 45.684 35.530 20.098 1.00 0.00 N +ATOM 461 CA GLU M 33 46.490 36.398 20.961 1.00 0.00 C +ATOM 463 C GLU M 33 47.835 36.671 20.299 1.00 0.00 C +ATOM 464 O GLU M 33 48.247 37.827 20.192 1.00 0.00 O +ATOM 465 CB GLU M 33 46.699 35.772 22.339 1.00 0.00 C +ATOM 468 CG GLU M 33 45.419 35.535 23.116 1.00 0.00 C +ATOM 471 CD GLU M 33 45.639 34.996 24.513 1.00 0.00 C +ATOM 472 OE1 GLU M 33 46.679 34.338 24.747 1.00 0.00 O +ATOM 473 OE2 GLU M 33 44.773 35.244 25.382 1.00 0.00 O +ATOM 474 N PHE M 34 48.518 35.600 19.859 1.00 0.00 N +ATOM 476 CA PHE M 34 49.814 35.672 19.193 1.00 0.00 C +ATOM 478 C PHE M 34 50.033 34.478 18.297 1.00 0.00 C +ATOM 479 O PHE M 34 49.300 33.489 18.377 1.00 0.00 O +ATOM 480 CB PHE M 34 50.976 35.747 20.224 1.00 0.00 C +ATOM 483 CG PHE M 34 51.240 34.487 21.032 1.00 0.00 C +ATOM 484 CD1 PHE M 34 51.970 33.435 20.497 1.00 0.00 C +ATOM 486 CD2 PHE M 34 50.769 34.364 22.336 1.00 0.00 C +ATOM 488 CE1 PHE M 34 52.194 32.275 21.239 1.00 0.00 C +ATOM 490 CE2 PHE M 34 51.010 33.216 23.078 1.00 0.00 C +ATOM 492 CZ PHE M 34 51.726 32.183 22.529 1.00 0.00 C +ATOM 494 N TYR M 35 51.104 34.552 17.505 1.00 0.00 N +ATOM 496 CA TYR M 35 51.648 33.457 16.712 1.00 0.00 C +ATOM 498 C TYR M 35 53.188 33.502 16.824 1.00 0.00 C +ATOM 499 O TYR M 35 53.785 34.556 17.120 1.00 0.00 O +ATOM 500 CB TYR M 35 51.168 33.478 15.241 1.00 0.00 C +ATOM 503 CG TYR M 35 51.832 34.513 14.351 1.00 0.00 C +ATOM 504 CD1 TYR M 35 53.035 34.240 13.707 1.00 0.00 C +ATOM 506 CD2 TYR M 35 51.223 35.739 14.102 1.00 0.00 C +ATOM 508 CE1 TYR M 35 53.658 35.194 12.907 1.00 0.00 C +ATOM 510 CE2 TYR M 35 51.828 36.696 13.284 1.00 0.00 C +ATOM 512 CZ TYR M 35 53.050 36.425 12.697 1.00 0.00 C +ATOM 513 OH TYR M 35 53.639 37.396 11.921 1.00 0.00 O +ATOM 515 N VAL M 36 53.825 32.364 16.570 1.00 0.00 N +ATOM 517 CA VAL M 36 55.280 32.284 16.552 1.00 0.00 C +ATOM 519 C VAL M 36 55.725 32.160 15.079 1.00 0.00 C +ATOM 520 O VAL M 36 55.215 31.318 14.319 1.00 0.00 O +ATOM 521 CB VAL M 36 55.857 31.171 17.468 1.00 0.00 C +ATOM 523 CG1 VAL M 36 57.372 31.056 17.316 1.00 0.00 C +ATOM 527 CG2 VAL M 36 55.492 31.432 18.944 1.00 0.00 C +ATOM 531 N ASP M 37 56.625 33.065 14.666 1.00 0.00 N +ATOM 533 CA ASP M 37 57.243 33.039 13.348 1.00 0.00 C +ATOM 535 C ASP M 37 58.317 31.960 13.498 1.00 0.00 C +ATOM 536 O ASP M 37 59.324 32.173 14.167 1.00 0.00 O +ATOM 537 CB ASP M 37 57.783 34.441 13.000 1.00 0.00 C +ATOM 540 CG ASP M 37 58.322 34.630 11.597 1.00 0.00 C +ATOM 541 OD1 ASP M 37 59.101 33.755 11.131 1.00 0.00 O +ATOM 542 OD2 ASP M 37 58.057 35.705 11.002 1.00 0.00 O +ATOM 543 N LEU M 38 58.033 30.760 13.004 1.00 0.00 N +ATOM 545 CA LEU M 38 58.901 29.595 13.161 1.00 0.00 C +ATOM 547 C LEU M 38 60.246 29.717 12.403 1.00 0.00 C +ATOM 548 O LEU M 38 61.187 28.974 12.707 1.00 0.00 O +ATOM 549 CB LEU M 38 58.141 28.337 12.715 1.00 0.00 C +ATOM 552 CG LEU M 38 56.796 28.085 13.419 1.00 0.00 C +ATOM 554 CD1 LEU M 38 56.015 27.054 12.702 1.00 0.00 C +ATOM 558 CD2 LEU M 38 56.964 27.716 14.896 1.00 0.00 C +ATOM 562 N GLU M 39 60.340 30.652 11.441 1.00 0.00 N +ATOM 564 CA GLU M 39 61.581 30.870 10.698 1.00 0.00 C +ATOM 566 C GLU M 39 62.430 31.896 11.406 1.00 0.00 C +ATOM 567 O GLU M 39 63.650 31.733 11.497 1.00 0.00 O +ATOM 568 CB GLU M 39 61.320 31.307 9.245 1.00 0.00 C +ATOM 571 CG GLU M 39 60.985 30.166 8.297 1.00 0.00 C +ATOM 574 CD GLU M 39 59.631 29.507 8.505 1.00 0.00 C +ATOM 575 OE1 GLU M 39 59.611 28.268 8.692 1.00 0.00 O +ATOM 576 OE2 GLU M 39 58.601 30.225 8.521 1.00 0.00 O +ATOM 577 N ARG M 40 61.787 32.947 11.918 1.00 0.00 N +ATOM 579 CA ARG M 40 62.481 34.010 12.628 1.00 0.00 C +ATOM 581 C ARG M 40 62.641 33.692 14.125 1.00 0.00 C +ATOM 582 O ARG M 40 63.358 34.425 14.811 1.00 0.00 O +ATOM 583 CB ARG M 40 61.735 35.342 12.436 1.00 0.00 C +ATOM 586 CG ARG M 40 61.768 35.872 10.998 1.00 0.00 C +ATOM 589 CD ARG M 40 61.080 37.222 10.810 1.00 0.00 C +ATOM 592 NE ARG M 40 61.423 38.201 11.850 1.00 0.00 N +ATOM 594 CZ ARG M 40 62.570 38.878 11.923 1.00 0.00 C +ATOM 595 NH1 ARG M 40 63.520 38.693 11.013 1.00 0.00 N +ATOM 598 NH2 ARG M 40 62.781 39.729 12.919 1.00 0.00 N +ATOM 601 N LYS M 41 61.997 32.600 14.624 1.00 0.00 N +ATOM 603 CA LYS M 41 61.974 32.170 16.044 1.00 0.00 C +ATOM 605 C LYS M 41 61.575 33.386 16.926 1.00 0.00 C +ATOM 606 O LYS M 41 62.318 33.796 17.812 1.00 0.00 O +ATOM 607 CB LYS M 41 63.319 31.535 16.476 1.00 0.00 C +ATOM 610 CG LYS M 41 63.843 30.445 15.546 1.00 0.00 C +ATOM 613 CD LYS M 41 65.285 30.088 15.910 1.00 0.00 C +ATOM 616 CE LYS M 41 65.874 29.013 15.025 1.00 0.00 C +ATOM 619 NZ LYS M 41 67.282 28.705 15.410 1.00 0.00 N +ATOM 623 N GLU M 42 60.411 33.980 16.624 1.00 0.00 N +ATOM 625 CA GLU M 42 59.908 35.211 17.234 1.00 0.00 C +ATOM 627 C GLU M 42 58.406 35.145 17.511 1.00 0.00 C +ATOM 628 O GLU M 42 57.640 34.686 16.663 1.00 0.00 O +ATOM 629 CB GLU M 42 60.203 36.369 16.267 1.00 0.00 C +ATOM 632 CG GLU M 42 60.110 37.764 16.855 1.00 0.00 C +ATOM 635 CD GLU M 42 60.259 38.882 15.831 1.00 0.00 C +ATOM 636 OE1 GLU M 42 59.319 39.705 15.712 1.00 0.00 O +ATOM 637 OE2 GLU M 42 61.319 38.947 15.163 1.00 0.00 O +ATOM 638 N THR M 43 57.999 35.611 18.709 1.00 0.00 N +ATOM 640 CA THR M 43 56.596 35.673 19.131 1.00 0.00 C +ATOM 642 C THR M 43 56.005 36.990 18.645 1.00 0.00 C +ATOM 643 O THR M 43 56.527 38.072 18.972 1.00 0.00 O +ATOM 644 CB THR M 43 56.447 35.514 20.658 1.00 0.00 C +ATOM 646 OG1 THR M 43 56.962 34.235 21.049 1.00 0.00 O +ATOM 648 CG2 THR M 43 55.000 35.640 21.121 1.00 0.00 C +ATOM 652 N VAL M 44 54.904 36.896 17.884 1.00 0.00 N +ATOM 654 CA VAL M 44 54.233 38.076 17.361 1.00 0.00 C +ATOM 656 C VAL M 44 52.866 38.215 18.032 1.00 0.00 C +ATOM 657 O VAL M 44 51.953 37.473 17.686 1.00 0.00 O +ATOM 658 CB VAL M 44 54.123 38.014 15.819 1.00 0.00 C +ATOM 660 CG1 VAL M 44 53.561 39.307 15.271 1.00 0.00 C +ATOM 664 CG2 VAL M 44 55.463 37.689 15.173 1.00 0.00 C +ATOM 668 N TRP M 45 52.730 39.162 18.979 1.00 0.00 N +ATOM 670 CA TRP M 45 51.457 39.418 19.676 1.00 0.00 C +ATOM 672 C TRP M 45 50.556 40.302 18.819 1.00 0.00 C +ATOM 673 O TRP M 45 51.043 41.215 18.127 1.00 0.00 O +ATOM 674 CB TRP M 45 51.689 40.056 21.040 1.00 0.00 C +ATOM 677 CG TRP M 45 52.328 39.140 22.046 1.00 0.00 C +ATOM 678 CD1 TRP M 45 53.663 38.971 22.262 1.00 0.00 C +ATOM 680 CD2 TRP M 45 51.657 38.264 22.966 1.00 0.00 C +ATOM 681 NE1 TRP M 45 53.868 38.051 23.267 1.00 0.00 N +ATOM 683 CE2 TRP M 45 52.652 37.604 23.719 1.00 0.00 C +ATOM 684 CE3 TRP M 45 50.310 37.977 23.237 1.00 0.00 C +ATOM 686 CZ2 TRP M 45 52.339 36.705 24.755 1.00 0.00 C +ATOM 688 CZ3 TRP M 45 50.001 37.101 24.272 1.00 0.00 C +ATOM 690 CH2 TRP M 45 51.007 36.459 25.001 1.00 0.00 C +ATOM 692 N GLN M 46 49.238 40.027 18.864 1.00 0.00 N +ATOM 694 CA GLN M 46 48.234 40.666 18.009 1.00 0.00 C +ATOM 696 C GLN M 46 47.595 41.949 18.555 1.00 0.00 C +ATOM 697 O GLN M 46 46.780 42.538 17.849 1.00 0.00 O +ATOM 698 CB GLN M 46 47.126 39.661 17.659 1.00 0.00 C +ATOM 701 CG GLN M 46 47.595 38.477 16.799 1.00 0.00 C +ATOM 704 CD GLN M 46 48.569 38.857 15.708 1.00 0.00 C +ATOM 705 OE1 GLN M 46 49.755 38.560 15.781 1.00 0.00 O +ATOM 706 NE2 GLN M 46 48.108 39.538 14.683 1.00 0.00 N +ATOM 709 N LEU M 47 47.962 42.401 19.762 1.00 0.00 N +ATOM 711 CA LEU M 47 47.444 43.642 20.342 1.00 0.00 C +ATOM 713 C LEU M 47 48.554 44.429 21.010 1.00 0.00 C +ATOM 714 O LEU M 47 49.416 43.816 21.636 1.00 0.00 O +ATOM 715 CB LEU M 47 46.329 43.372 21.376 1.00 0.00 C +ATOM 718 CG LEU M 47 44.955 42.931 20.871 1.00 0.00 C +ATOM 720 CD1 LEU M 47 43.971 42.855 22.020 1.00 0.00 C +ATOM 724 CD2 LEU M 47 44.418 43.881 19.805 1.00 0.00 C +ATOM 728 N PRO M 48 48.501 45.787 20.977 1.00 0.00 N +ATOM 729 CA PRO M 48 49.536 46.595 21.668 1.00 0.00 C +ATOM 731 C PRO M 48 49.664 46.283 23.144 1.00 0.00 C +ATOM 732 O PRO M 48 50.773 46.356 23.673 1.00 0.00 O +ATOM 733 CB PRO M 48 49.041 48.035 21.490 1.00 0.00 C +ATOM 736 CG PRO M 48 48.164 47.992 20.289 1.00 0.00 C +ATOM 739 CD PRO M 48 47.509 46.653 20.295 1.00 0.00 C +ATOM 742 N LEU M 49 48.536 45.949 23.807 1.00 0.00 N +ATOM 744 CA LEU M 49 48.453 45.617 25.228 1.00 0.00 C +ATOM 746 C LEU M 49 49.277 44.374 25.532 1.00 0.00 C +ATOM 747 O LEU M 49 50.044 44.364 26.494 1.00 0.00 O +ATOM 748 CB LEU M 49 46.976 45.394 25.603 1.00 0.00 C +ATOM 751 CG LEU M 49 46.663 44.897 27.015 1.00 0.00 C +ATOM 753 CD1 LEU M 49 46.827 46.006 28.051 1.00 0.00 C +ATOM 757 CD2 LEU M 49 45.274 44.246 27.074 1.00 0.00 C +ATOM 761 N PHE M 50 49.087 43.320 24.723 1.00 0.00 N +ATOM 763 CA PHE M 50 49.774 42.039 24.811 1.00 0.00 C +ATOM 765 C PHE M 50 51.271 42.240 24.592 1.00 0.00 C +ATOM 766 O PHE M 50 52.077 41.721 25.352 1.00 0.00 O +ATOM 767 CB PHE M 50 49.200 41.075 23.751 1.00 0.00 C +ATOM 770 CG PHE M 50 47.749 40.657 23.882 1.00 0.00 C +ATOM 771 CD1 PHE M 50 47.056 40.832 25.079 1.00 0.00 C +ATOM 773 CD2 PHE M 50 47.100 40.025 22.835 1.00 0.00 C +ATOM 775 CE1 PHE M 50 45.726 40.435 25.195 1.00 0.00 C +ATOM 777 CE2 PHE M 50 45.769 39.637 22.955 1.00 0.00 C +ATOM 779 CZ PHE M 50 45.093 39.841 24.129 1.00 0.00 C +ATOM 781 N ARG M 51 51.641 43.017 23.557 1.00 0.00 N +ATOM 783 CA ARG M 51 53.035 43.357 23.250 1.00 0.00 C +ATOM 785 C ARG M 51 53.676 44.008 24.450 1.00 0.00 C +ATOM 786 O ARG M 51 54.799 43.664 24.771 1.00 0.00 O +ATOM 787 CB ARG M 51 53.124 44.296 22.031 1.00 0.00 C +ATOM 790 CG ARG M 51 52.847 43.626 20.701 1.00 0.00 C +ATOM 793 CD ARG M 51 52.623 44.634 19.595 1.00 0.00 C +ATOM 796 NE ARG M 51 51.487 44.247 18.752 1.00 0.00 N +ATOM 798 CZ ARG M 51 50.594 45.098 18.252 1.00 0.00 C +ATOM 799 NH1 ARG M 51 50.703 46.402 18.485 1.00 0.00 N +ATOM 802 NH2 ARG M 51 49.591 44.652 17.503 1.00 0.00 N +ATOM 805 N ARG M 52 52.940 44.886 25.148 1.00 0.00 N +ATOM 807 CA ARG M 52 53.398 45.661 26.287 1.00 0.00 C +ATOM 809 C ARG M 52 53.431 44.912 27.615 1.00 0.00 C +ATOM 810 O ARG M 52 54.218 45.295 28.476 1.00 0.00 O +ATOM 811 CB ARG M 52 52.494 46.896 26.455 1.00 0.00 C +ATOM 814 CG ARG M 52 53.190 48.213 26.140 1.00 0.00 C +ATOM 817 CD ARG M 52 52.778 49.334 27.084 1.00 0.00 C +ATOM 820 NE ARG M 52 53.082 49.014 28.480 1.00 0.00 N +ATOM 822 CZ ARG M 52 54.242 49.265 29.081 1.00 0.00 C +ATOM 823 NH1 ARG M 52 54.423 48.934 30.354 1.00 0.00 N +ATOM 826 NH2 ARG M 52 55.231 49.848 28.413 1.00 0.00 N +ATOM 829 N PHE M 53 52.567 43.910 27.829 1.00 0.00 N +ATOM 831 CA PHE M 53 52.478 43.270 29.147 1.00 0.00 C +ATOM 833 C PHE M 53 52.598 41.755 29.170 1.00 0.00 C +ATOM 834 O PHE M 53 52.620 41.173 30.261 1.00 0.00 O +ATOM 835 CB PHE M 53 51.129 43.630 29.775 1.00 0.00 C +ATOM 838 CG PHE M 53 51.014 45.078 30.139 1.00 0.00 C +ATOM 839 CD1 PHE M 53 51.462 45.536 31.365 1.00 0.00 C +ATOM 841 CD2 PHE M 53 50.475 45.995 29.246 1.00 0.00 C +ATOM 843 CE1 PHE M 53 51.383 46.885 31.694 1.00 0.00 C +ATOM 845 CE2 PHE M 53 50.414 47.350 29.568 1.00 0.00 C +ATOM 847 CZ PHE M 53 50.856 47.785 30.800 1.00 0.00 C +ATOM 849 N ARG M 54 52.664 41.103 28.011 1.00 0.00 N +ATOM 851 CA ARG M 54 52.710 39.640 27.986 1.00 0.00 C +ATOM 853 C ARG M 54 53.966 39.129 27.307 1.00 0.00 C +ATOM 854 O ARG M 54 54.606 39.870 26.553 1.00 0.00 O +ATOM 855 CB ARG M 54 51.437 39.082 27.338 1.00 0.00 C +ATOM 858 CG ARG M 54 50.196 39.388 28.186 1.00 0.00 C +ATOM 861 CD ARG M 54 48.927 38.811 27.624 1.00 0.00 C +ATOM 864 NE ARG M 54 48.780 37.391 27.935 1.00 0.00 N +ATOM 866 CZ ARG M 54 47.646 36.714 27.790 1.00 0.00 C +ATOM 867 NH1 ARG M 54 46.543 37.331 27.366 1.00 0.00 N +ATOM 870 NH2 ARG M 54 47.600 35.416 28.072 1.00 0.00 N +ATOM 873 N ARG M 55 54.357 37.877 27.621 1.00 0.00 N +ATOM 875 CA ARG M 55 55.570 37.281 27.058 1.00 0.00 C +ATOM 877 C ARG M 55 55.459 35.752 26.913 1.00 0.00 C +ATOM 878 O ARG M 55 55.048 35.073 27.835 1.00 0.00 O +ATOM 879 CB ARG M 55 56.775 37.676 27.931 1.00 0.00 C +ATOM 882 CG ARG M 55 58.027 36.846 27.737 1.00 0.00 C +ATOM 885 CD ARG M 55 59.159 37.263 28.671 1.00 0.00 C +ATOM 888 NE ARG M 55 59.042 36.762 30.049 1.00 0.00 N +ATOM 890 CZ ARG M 55 59.306 35.516 30.436 1.00 0.00 C +ATOM 891 NH1 ARG M 55 59.626 34.585 29.539 1.00 0.00 N +ATOM 894 NH2 ARG M 55 59.212 35.180 31.718 1.00 0.00 N +ATOM 897 N PHE M 56 55.813 35.215 25.737 1.00 0.00 N +ATOM 899 CA PHE M 56 55.853 33.770 25.497 1.00 0.00 C +ATOM 901 C PHE M 56 57.213 33.433 24.911 1.00 0.00 C +ATOM 902 O PHE M 56 57.611 34.070 23.939 1.00 0.00 O +ATOM 903 CB PHE M 56 54.699 33.282 24.578 1.00 0.00 C +ATOM 906 CG PHE M 56 54.712 31.785 24.306 1.00 0.00 C +ATOM 907 CD1 PHE M 56 54.465 30.871 25.327 1.00 0.00 C +ATOM 909 CD2 PHE M 56 55.038 31.291 23.045 1.00 0.00 C +ATOM 911 CE1 PHE M 56 54.531 29.495 25.088 1.00 0.00 C +ATOM 913 CE2 PHE M 56 55.085 29.906 22.798 1.00 0.00 C +ATOM 915 CZ PHE M 56 54.802 29.021 23.813 1.00 0.00 C +ATOM 917 N ASP M 57 57.927 32.457 25.491 1.00 0.00 N +ATOM 919 CA ASP M 57 59.230 32.010 24.984 1.00 0.00 C +ATOM 921 C ASP M 57 59.018 31.208 23.665 1.00 0.00 C +ATOM 922 O ASP M 57 58.418 30.128 23.719 1.00 0.00 O +ATOM 923 CB ASP M 57 59.924 31.168 26.068 1.00 0.00 C +ATOM 926 CG ASP M 57 61.395 30.892 25.848 1.00 0.00 C +ATOM 927 OD1 ASP M 57 61.836 30.896 24.661 1.00 0.00 O +ATOM 928 OD2 ASP M 57 62.115 30.672 26.859 1.00 0.00 O +ATOM 929 N PRO M 58 59.447 31.726 22.470 1.00 0.00 N +ATOM 930 CA PRO M 58 59.146 31.028 21.197 1.00 0.00 C +ATOM 932 C PRO M 58 59.819 29.663 21.020 1.00 0.00 C +ATOM 933 O PRO M 58 59.458 28.926 20.120 1.00 0.00 O +ATOM 934 CB PRO M 58 59.632 32.015 20.137 1.00 0.00 C +ATOM 937 CG PRO M 58 60.640 32.840 20.811 1.00 0.00 C +ATOM 940 CD PRO M 58 60.131 33.009 22.204 1.00 0.00 C +ATOM 943 N GLN M 59 60.779 29.332 21.882 1.00 0.00 N +ATOM 945 CA GLN M 59 61.520 28.076 21.984 1.00 0.00 C +ATOM 947 C GLN M 59 60.532 26.894 22.116 1.00 0.00 C +ATOM 948 O GLN M 59 60.714 25.828 21.534 1.00 0.00 O +ATOM 949 CB GLN M 59 62.391 28.209 23.251 1.00 0.00 C +ATOM 952 CG GLN M 59 63.164 26.990 23.740 1.00 0.00 C +ATOM 955 CD GLN M 59 63.042 26.718 25.226 1.00 0.00 C +ATOM 956 OE1 GLN M 59 62.751 25.594 25.614 1.00 0.00 O +ATOM 957 NE2 GLN M 59 63.294 27.697 26.097 1.00 0.00 N +ATOM 960 N PHE M 60 59.475 27.117 22.874 1.00 0.00 N +ATOM 962 CA PHE M 60 58.460 26.118 23.202 1.00 0.00 C +ATOM 964 C PHE M 60 57.576 25.776 22.016 1.00 0.00 C +ATOM 965 O PHE M 60 57.067 24.658 21.931 1.00 0.00 O +ATOM 966 CB PHE M 60 57.617 26.620 24.383 1.00 0.00 C +ATOM 969 CG PHE M 60 58.392 26.860 25.654 1.00 0.00 C +ATOM 970 CD1 PHE M 60 59.249 25.884 26.168 1.00 0.00 C +ATOM 972 CD2 PHE M 60 58.221 28.037 26.385 1.00 0.00 C +ATOM 974 CE1 PHE M 60 59.940 26.103 27.386 1.00 0.00 C +ATOM 976 CE2 PHE M 60 58.891 28.231 27.604 1.00 0.00 C +ATOM 978 CZ PHE M 60 59.739 27.265 28.090 1.00 0.00 C +ATOM 980 N ALA M 61 57.386 26.732 21.108 1.00 0.00 N +ATOM 982 CA ALA M 61 56.597 26.537 19.909 1.00 0.00 C +ATOM 984 C ALA M 61 57.354 25.624 18.981 1.00 0.00 C +ATOM 985 O ALA M 61 56.841 24.593 18.567 1.00 0.00 O +ATOM 986 CB ALA M 61 56.343 27.875 19.253 1.00 0.00 C +ATOM 990 N LEU M 62 58.609 25.965 18.739 1.00 0.00 N +ATOM 992 CA LEU M 62 59.502 25.260 17.837 1.00 0.00 C +ATOM 994 C LEU M 62 59.689 23.823 18.259 1.00 0.00 C +ATOM 995 O LEU M 62 59.602 22.920 17.410 1.00 0.00 O +ATOM 996 CB LEU M 62 60.848 25.983 17.778 1.00 0.00 C +ATOM 999 CG LEU M 62 60.777 27.398 17.246 1.00 0.00 C +ATOM 1001 CD1 LEU M 62 61.794 28.236 17.894 1.00 0.00 C +ATOM 1005 CD2 LEU M 62 60.967 27.430 15.773 1.00 0.00 C +ATOM 1009 N THR M 63 59.860 23.604 19.578 1.00 0.00 N +ATOM 1011 CA THR M 63 60.045 22.284 20.157 1.00 0.00 C +ATOM 1013 C THR M 63 58.755 21.497 19.981 1.00 0.00 C +ATOM 1014 O THR M 63 58.808 20.317 19.632 1.00 0.00 O +ATOM 1015 CB THR M 63 60.509 22.409 21.602 1.00 0.00 C +ATOM 1017 OG1 THR M 63 61.875 22.827 21.581 1.00 0.00 O +ATOM 1019 CG2 THR M 63 60.427 21.097 22.341 1.00 0.00 C +ATOM 1023 N ASN M 64 57.599 22.159 20.180 1.00 0.00 N +ATOM 1025 CA ASN M 64 56.303 21.500 20.018 1.00 0.00 C +ATOM 1027 C ASN M 64 56.114 21.019 18.596 1.00 0.00 C +ATOM 1028 O ASN M 64 55.756 19.863 18.406 1.00 0.00 O +ATOM 1029 CB ASN M 64 55.164 22.432 20.394 1.00 0.00 C +ATOM 1032 CG ASN M 64 54.767 22.405 21.840 1.00 0.00 C +ATOM 1033 OD1 ASN M 64 55.556 22.057 22.738 1.00 0.00 O +ATOM 1034 ND2 ASN M 64 53.501 22.728 22.084 1.00 0.00 N +ATOM 1037 N ILE M 65 56.394 21.882 17.601 1.00 0.00 N +ATOM 1039 CA ILE M 65 56.225 21.584 16.180 1.00 0.00 C +ATOM 1041 C ILE M 65 57.173 20.442 15.790 1.00 0.00 C +ATOM 1042 O ILE M 65 56.785 19.611 14.969 1.00 0.00 O +ATOM 1043 CB ILE M 65 56.393 22.867 15.293 1.00 0.00 C +ATOM 1045 CG1 ILE M 65 55.433 24.010 15.719 1.00 0.00 C +ATOM 1048 CG2 ILE M 65 56.262 22.587 13.795 1.00 0.00 C +ATOM 1052 CD1 ILE M 65 53.869 23.695 15.751 1.00 0.00 C +ATOM 1056 N ALA M 66 58.373 20.354 16.434 1.00 0.00 N +ATOM 1058 CA ALA M 66 59.336 19.269 16.200 1.00 0.00 C +ATOM 1060 C ALA M 66 58.737 17.903 16.572 1.00 0.00 C +ATOM 1061 O ALA M 66 58.947 16.928 15.847 1.00 0.00 O +ATOM 1062 CB ALA M 66 60.607 19.514 16.984 1.00 0.00 C +ATOM 1066 N VAL M 67 57.931 17.855 17.650 1.00 0.00 N +ATOM 1068 CA VAL M 67 57.261 16.640 18.146 1.00 0.00 C +ATOM 1070 C VAL M 67 56.120 16.308 17.210 1.00 0.00 C +ATOM 1071 O VAL M 67 55.921 15.125 16.918 1.00 0.00 O +ATOM 1072 CB VAL M 67 56.797 16.750 19.633 1.00 0.00 C +ATOM 1074 CG1 VAL M 67 56.034 15.506 20.093 1.00 0.00 C +ATOM 1078 CG2 VAL M 67 57.992 17.004 20.554 1.00 0.00 C +ATOM 1082 N LEU M 68 55.400 17.343 16.693 1.00 0.00 N +ATOM 1084 CA LEU M 68 54.301 17.152 15.738 1.00 0.00 C +ATOM 1086 C LEU M 68 54.807 16.492 14.500 1.00 0.00 C +ATOM 1087 O LEU M 68 54.151 15.586 13.989 1.00 0.00 O +ATOM 1088 CB LEU M 68 53.640 18.484 15.388 1.00 0.00 C +ATOM 1091 CG LEU M 68 52.347 18.795 16.135 1.00 0.00 C +ATOM 1093 CD1 LEU M 68 52.617 19.269 17.545 1.00 0.00 C +ATOM 1097 CD2 LEU M 68 51.539 19.819 15.387 1.00 0.00 C +ATOM 1101 N LYS M 69 55.996 16.921 14.027 1.00 0.00 N +ATOM 1103 CA LYS M 69 56.663 16.411 12.821 1.00 0.00 C +ATOM 1105 C LYS M 69 56.966 14.934 13.020 1.00 0.00 C +ATOM 1106 O LYS M 69 56.703 14.145 12.119 1.00 0.00 O +ATOM 1107 CB LYS M 69 57.929 17.225 12.559 1.00 0.00 C +ATOM 1110 CG LYS M 69 58.731 16.808 11.362 1.00 0.00 C +ATOM 1113 CD LYS M 69 60.151 17.309 11.468 1.00 0.00 C +ATOM 1116 CE LYS M 69 60.804 17.451 10.127 1.00 0.00 C +ATOM 1119 NZ LYS M 69 62.133 18.085 10.267 1.00 0.00 N +ATOM 1123 N HIS M 70 57.449 14.550 14.229 1.00 0.00 N +ATOM 1125 CA HIS M 70 57.714 13.154 14.588 1.00 0.00 C +ATOM 1127 C HIS M 70 56.385 12.354 14.614 1.00 0.00 C +ATOM 1128 O HIS M 70 56.322 11.255 14.058 1.00 0.00 O +ATOM 1129 CB HIS M 70 58.446 13.066 15.953 1.00 0.00 C +ATOM 1132 CG HIS M 70 58.328 11.722 16.618 1.00 0.00 C +ATOM 1133 ND1 HIS M 70 59.107 10.652 16.222 1.00 0.00 N +ATOM 1134 CD2 HIS M 70 57.466 11.301 17.570 1.00 0.00 C +ATOM 1136 CE1 HIS M 70 58.712 9.627 16.958 1.00 0.00 C +ATOM 1138 NE2 HIS M 70 57.724 9.968 17.777 1.00 0.00 N +ATOM 1140 N ASN M 71 55.350 12.907 15.285 1.00 0.00 N +ATOM 1142 CA ASN M 71 54.045 12.285 15.426 1.00 0.00 C +ATOM 1144 C ASN M 71 53.402 12.040 14.075 1.00 0.00 C +ATOM 1145 O ASN M 71 52.969 10.913 13.832 1.00 0.00 O +ATOM 1146 CB ASN M 71 53.139 13.128 16.290 1.00 0.00 C +ATOM 1149 CG ASN M 71 53.367 12.972 17.771 1.00 0.00 C +ATOM 1150 OD1 ASN M 71 54.414 12.493 18.234 1.00 0.00 O +ATOM 1151 ND2 ASN M 71 52.372 13.370 18.555 1.00 0.00 N +ATOM 1154 N LEU M 72 53.380 13.058 13.177 1.00 0.00 N +ATOM 1156 CA LEU M 72 52.785 12.946 11.841 1.00 0.00 C +ATOM 1158 C LEU M 72 53.363 11.765 11.079 1.00 0.00 C +ATOM 1159 O LEU M 72 52.597 10.999 10.495 1.00 0.00 O +ATOM 1160 CB LEU M 72 52.988 14.243 11.038 1.00 0.00 C +ATOM 1163 CG LEU M 72 52.423 14.313 9.621 1.00 0.00 C +ATOM 1165 CD1 LEU M 72 50.934 14.050 9.588 1.00 0.00 C +ATOM 1169 CD2 LEU M 72 52.699 15.652 9.011 1.00 0.00 C +ATOM 1173 N ASN M 73 54.703 11.597 11.137 1.00 0.00 N +ATOM 1175 CA ASN M 73 55.451 10.529 10.468 1.00 0.00 C +ATOM 1177 C ASN M 73 54.963 9.131 10.896 1.00 0.00 C +ATOM 1178 O ASN M 73 54.802 8.265 10.037 1.00 0.00 O +ATOM 1179 CB ASN M 73 56.962 10.692 10.721 1.00 0.00 C +ATOM 1182 CG ASN M 73 57.659 11.779 9.892 1.00 0.00 C +ATOM 1183 OD1 ASN M 73 57.085 12.815 9.494 1.00 0.00 O +ATOM 1184 ND2 ASN M 73 58.946 11.579 9.645 1.00 0.00 N +ATOM 1187 N ILE M 74 54.685 8.940 12.190 1.00 0.00 N +ATOM 1189 CA ILE M 74 54.205 7.699 12.803 1.00 0.00 C +ATOM 1191 C ILE M 74 52.774 7.415 12.365 1.00 0.00 C +ATOM 1192 O ILE M 74 52.473 6.295 11.921 1.00 0.00 O +ATOM 1193 CB ILE M 74 54.298 7.801 14.368 1.00 0.00 C +ATOM 1195 CG1 ILE M 74 55.752 8.019 14.898 1.00 0.00 C +ATOM 1198 CG2 ILE M 74 53.563 6.672 15.096 1.00 0.00 C +ATOM 1202 CD1 ILE M 74 56.792 6.791 14.849 1.00 0.00 C +ATOM 1206 N VAL M 75 51.891 8.425 12.508 1.00 0.00 N +ATOM 1208 CA VAL M 75 50.469 8.292 12.198 1.00 0.00 C +ATOM 1210 C VAL M 75 50.262 8.074 10.694 1.00 0.00 C +ATOM 1211 O VAL M 75 49.375 7.293 10.343 1.00 0.00 O +ATOM 1212 CB VAL M 75 49.590 9.435 12.759 1.00 0.00 C +ATOM 1214 CG1 VAL M 75 48.115 9.062 12.702 1.00 0.00 C +ATOM 1218 CG2 VAL M 75 49.973 9.754 14.205 1.00 0.00 C +ATOM 1222 N ILE M 76 51.112 8.658 9.809 1.00 0.00 N +ATOM 1224 CA ILE M 76 50.991 8.403 8.363 1.00 0.00 C +ATOM 1226 C ILE M 76 51.123 6.895 8.134 1.00 0.00 C +ATOM 1227 O ILE M 76 50.287 6.336 7.431 1.00 0.00 O +ATOM 1228 CB ILE M 76 51.985 9.222 7.495 1.00 0.00 C +ATOM 1230 CG1 ILE M 76 51.541 10.686 7.375 1.00 0.00 C +ATOM 1233 CG2 ILE M 76 52.163 8.612 6.100 1.00 0.00 C +ATOM 1237 CD1 ILE M 76 52.687 11.645 7.091 1.00 0.00 C +ATOM 1241 N LYS M 77 52.120 6.233 8.772 1.00 0.00 N +ATOM 1243 CA LYS M 77 52.331 4.784 8.660 1.00 0.00 C +ATOM 1245 C LYS M 77 51.135 4.026 9.224 1.00 0.00 C +ATOM 1246 O LYS M 77 50.617 3.152 8.531 1.00 0.00 O +ATOM 1247 CB LYS M 77 53.640 4.331 9.340 1.00 0.00 C +ATOM 1250 CG LYS M 77 54.885 4.669 8.514 1.00 0.00 C +ATOM 1253 CD LYS M 77 56.207 4.469 9.268 1.00 0.00 C +ATOM 1256 CE LYS M 77 57.002 5.752 9.438 1.00 0.00 C +ATOM 1259 NZ LYS M 77 57.465 6.320 8.138 1.00 0.00 N +ATOM 1263 N ARG M 78 50.645 4.418 10.430 1.00 0.00 N +ATOM 1265 CA ARG M 78 49.490 3.790 11.100 1.00 0.00 C +ATOM 1267 C ARG M 78 48.200 3.859 10.256 1.00 0.00 C +ATOM 1268 O ARG M 78 47.473 2.869 10.200 1.00 0.00 O +ATOM 1269 CB ARG M 78 49.239 4.430 12.477 1.00 0.00 C +ATOM 1272 CG ARG M 78 48.340 3.583 13.390 1.00 0.00 C +ATOM 1275 CD ARG M 78 48.059 4.228 14.728 1.00 0.00 C +ATOM 1278 NE ARG M 78 49.306 4.502 15.419 1.00 0.00 N +ATOM 1280 CZ ARG M 78 49.506 5.500 16.270 1.00 0.00 C +ATOM 1281 NH1 ARG M 78 48.517 6.328 16.581 1.00 0.00 N +ATOM 1284 NH2 ARG M 78 50.694 5.672 16.826 1.00 0.00 N +ATOM 1287 N SER M 79 47.927 5.018 9.612 1.00 0.00 N +ATOM 1289 CA SER M 79 46.735 5.240 8.792 1.00 0.00 C +ATOM 1291 C SER M 79 46.869 4.654 7.368 1.00 0.00 C +ATOM 1292 O SER M 79 45.956 4.831 6.557 1.00 0.00 O +ATOM 1293 CB SER M 79 46.434 6.732 8.695 1.00 0.00 C +ATOM 1296 OG SER M 79 47.349 7.400 7.841 1.00 0.00 O +ATOM 1298 N ASN M 80 47.996 3.969 7.068 1.00 0.00 N +ATOM 1300 CA ASN M 80 48.322 3.407 5.756 1.00 0.00 C +ATOM 1302 C ASN M 80 48.300 4.536 4.688 1.00 0.00 C +ATOM 1303 O ASN M 80 47.711 4.387 3.616 1.00 0.00 O +ATOM 1304 CB ASN M 80 47.398 2.212 5.377 1.00 0.00 C +ATOM 1307 CG ASN M 80 47.595 0.924 6.169 1.00 0.00 C +ATOM 1308 OD1 ASN M 80 48.566 0.741 6.924 1.00 0.00 O +ATOM 1309 ND2 ASN M 80 46.679 -0.020 5.976 1.00 0.00 N +ATOM 1312 N SER M 81 48.937 5.673 5.027 1.00 0.00 N +ATOM 1314 CA SER M 81 49.108 6.891 4.222 1.00 0.00 C +ATOM 1316 C SER M 81 47.769 7.503 3.713 1.00 0.00 C +ATOM 1317 O SER M 81 47.617 7.786 2.521 1.00 0.00 O +ATOM 1318 CB SER M 81 50.078 6.643 3.068 1.00 0.00 C +ATOM 1321 OG SER M 81 51.348 6.281 3.588 1.00 0.00 O +ATOM 1323 N THR M 82 46.836 7.772 4.645 1.00 0.00 N +ATOM 1325 CA THR M 82 45.542 8.397 4.356 1.00 0.00 C +ATOM 1327 C THR M 82 45.733 9.902 4.279 1.00 0.00 C +ATOM 1328 O THR M 82 46.021 10.544 5.288 1.00 0.00 O +ATOM 1329 CB THR M 82 44.503 8.000 5.418 1.00 0.00 C +ATOM 1331 OG1 THR M 82 44.243 6.605 5.301 1.00 0.00 O +ATOM 1333 CG2 THR M 82 43.190 8.768 5.284 1.00 0.00 C +ATOM 1337 N ALA M 83 45.571 10.463 3.087 1.00 0.00 N +ATOM 1339 CA ALA M 83 45.718 11.899 2.868 1.00 0.00 C +ATOM 1341 C ALA M 83 44.491 12.674 3.335 1.00 0.00 C +ATOM 1342 O ALA M 83 43.442 12.087 3.621 1.00 0.00 O +ATOM 1343 CB ALA M 83 45.963 12.170 1.392 1.00 0.00 C +ATOM 1347 N ALA M 84 44.631 14.004 3.413 1.00 0.00 N +ATOM 1349 CA ALA M 84 43.540 14.906 3.765 1.00 0.00 C +ATOM 1351 C ALA M 84 42.583 15.034 2.588 1.00 0.00 C +ATOM 1352 O ALA M 84 43.006 14.972 1.428 1.00 0.00 O +ATOM 1353 CB ALA M 84 44.088 16.276 4.140 1.00 0.00 C +ATOM 1357 N THR M 85 41.296 15.213 2.903 1.00 0.00 N +ATOM 1359 CA THR M 85 40.204 15.471 1.964 1.00 0.00 C +ATOM 1361 C THR M 85 40.071 16.996 1.860 1.00 0.00 C +ATOM 1362 O THR M 85 40.164 17.709 2.882 1.00 0.00 O +ATOM 1363 CB THR M 85 38.921 14.785 2.451 1.00 0.00 C +ATOM 1365 OG1 THR M 85 39.201 13.413 2.741 1.00 0.00 O +ATOM 1367 CG2 THR M 85 37.785 14.892 1.453 1.00 0.00 C +ATOM 1371 N ASN M 86 39.891 17.493 0.637 1.00 0.00 N +ATOM 1373 CA ASN M 86 39.786 18.922 0.384 1.00 0.00 C +ATOM 1375 C ASN M 86 38.356 19.408 0.599 1.00 0.00 C +ATOM 1376 O ASN M 86 37.409 18.821 0.080 1.00 0.00 O +ATOM 1377 CB ASN M 86 40.296 19.263 -1.016 1.00 0.00 C +ATOM 1380 CG ASN M 86 41.732 18.834 -1.250 1.00 0.00 C +ATOM 1381 OD1 ASN M 86 42.618 19.003 -0.389 1.00 0.00 O +ATOM 1382 ND2 ASN M 86 41.988 18.228 -2.413 1.00 0.00 N +ATOM 1385 N GLU M 87 38.209 20.456 1.422 1.00 0.00 N +ATOM 1387 CA GLU M 87 36.910 21.055 1.752 1.00 0.00 C +ATOM 1389 C GLU M 87 36.634 22.282 0.884 1.00 0.00 C +ATOM 1390 O GLU M 87 37.571 22.879 0.356 1.00 0.00 O +ATOM 1391 CB GLU M 87 36.845 21.425 3.243 1.00 0.00 C +ATOM 1394 CG GLU M 87 36.771 20.215 4.170 1.00 0.00 C +ATOM 1397 CD GLU M 87 35.498 19.378 4.157 1.00 0.00 C +ATOM 1398 OE1 GLU M 87 34.412 19.934 3.870 1.00 0.00 O +ATOM 1399 OE2 GLU M 87 35.586 18.168 4.473 1.00 0.00 O +ATOM 1400 N VAL M 88 35.359 22.657 0.734 1.00 0.00 N +ATOM 1402 CA VAL M 88 35.002 23.824 -0.063 1.00 0.00 C +ATOM 1404 C VAL M 88 34.909 25.029 0.880 1.00 0.00 C +ATOM 1405 O VAL M 88 34.107 25.015 1.817 1.00 0.00 O +ATOM 1406 CB VAL M 88 33.722 23.625 -0.913 1.00 0.00 C +ATOM 1408 CG1 VAL M 88 33.319 24.920 -1.610 1.00 0.00 C +ATOM 1412 CG2 VAL M 88 33.918 22.514 -1.934 1.00 0.00 C +ATOM 1416 N PRO M 89 35.719 26.083 0.625 1.00 0.00 N +ATOM 1417 CA PRO M 89 35.695 27.256 1.506 1.00 0.00 C +ATOM 1419 C PRO M 89 34.596 28.270 1.179 1.00 0.00 C +ATOM 1420 O PRO M 89 34.286 28.509 0.015 1.00 0.00 O +ATOM 1421 CB PRO M 89 37.084 27.874 1.320 1.00 0.00 C +ATOM 1424 CG PRO M 89 37.644 27.281 0.066 1.00 0.00 C +ATOM 1427 CD PRO M 89 36.712 26.241 -0.457 1.00 0.00 C +ATOM 1430 N GLU M 90 34.033 28.882 2.239 1.00 0.00 N +ATOM 1432 CA GLU M 90 32.967 29.892 2.201 1.00 0.00 C +ATOM 1434 C GLU M 90 33.570 31.286 2.393 1.00 0.00 C +ATOM 1435 O GLU M 90 34.067 31.612 3.490 1.00 0.00 O +ATOM 1436 CB GLU M 90 31.882 29.623 3.275 1.00 0.00 C +ATOM 1439 CG GLU M 90 31.094 28.337 3.086 1.00 0.00 C +ATOM 1442 CD GLU M 90 31.220 27.308 4.194 1.00 0.00 C +ATOM 1443 OE1 GLU M 90 31.436 27.704 5.363 1.00 0.00 O +ATOM 1444 OE2 GLU M 90 31.069 26.101 3.892 1.00 0.00 O +ATOM 1445 N VAL M 91 33.521 32.106 1.322 1.00 0.00 N +ATOM 1447 CA VAL M 91 34.105 33.448 1.302 1.00 0.00 C +ATOM 1449 C VAL M 91 33.014 34.530 1.427 1.00 0.00 C +ATOM 1450 O VAL M 91 31.991 34.455 0.758 1.00 0.00 O +ATOM 1451 CB VAL M 91 35.010 33.651 0.060 1.00 0.00 C +ATOM 1453 CG1 VAL M 91 35.734 34.991 0.113 1.00 0.00 C +ATOM 1457 CG2 VAL M 91 36.030 32.519 -0.051 1.00 0.00 C +ATOM 1461 N THR M 92 33.249 35.516 2.328 1.00 0.00 N +ATOM 1463 CA THR M 92 32.375 36.652 2.636 1.00 0.00 C +ATOM 1465 C THR M 92 33.190 37.953 2.704 1.00 0.00 C +ATOM 1466 O THR M 92 34.172 38.016 3.454 1.00 0.00 O +ATOM 1467 CB THR M 92 31.663 36.439 3.995 1.00 0.00 C +ATOM 1469 OG1 THR M 92 31.428 35.052 4.256 1.00 0.00 O +ATOM 1471 CG2 THR M 92 30.379 37.254 4.117 1.00 0.00 C +ATOM 1475 N VAL M 93 32.770 38.997 1.950 1.00 0.00 N +ATOM 1477 CA VAL M 93 33.425 40.317 1.985 1.00 0.00 C +ATOM 1479 C VAL M 93 32.434 41.310 2.599 1.00 0.00 C +ATOM 1480 O VAL M 93 31.258 41.346 2.216 1.00 0.00 O +ATOM 1481 CB VAL M 93 33.993 40.828 0.629 1.00 0.00 C +ATOM 1483 CG1 VAL M 93 35.013 41.945 0.837 1.00 0.00 C +ATOM 1487 CG2 VAL M 93 34.623 39.703 -0.160 1.00 0.00 C +ATOM 1491 N PHE M 94 32.914 42.083 3.575 1.00 0.00 N +ATOM 1493 CA PHE M 94 32.154 43.094 4.288 1.00 0.00 C +ATOM 1495 C PHE M 94 33.100 44.147 4.864 1.00 0.00 C +ATOM 1496 O PHE M 94 34.270 43.855 5.114 1.00 0.00 O +ATOM 1497 CB PHE M 94 31.329 42.439 5.399 1.00 0.00 C +ATOM 1500 CG PHE M 94 32.120 41.700 6.454 1.00 0.00 C +ATOM 1501 CD1 PHE M 94 32.522 40.390 6.252 1.00 0.00 C +ATOM 1503 CD2 PHE M 94 32.423 42.303 7.666 1.00 0.00 C +ATOM 1505 CE1 PHE M 94 33.240 39.700 7.238 1.00 0.00 C +ATOM 1507 CE2 PHE M 94 33.153 41.618 8.647 1.00 0.00 C +ATOM 1509 CZ PHE M 94 33.550 40.317 8.430 1.00 0.00 C +ATOM 1511 N SER M 95 32.596 45.364 5.083 1.00 0.00 N +ATOM 1513 CA SER M 95 33.387 46.453 5.638 1.00 0.00 C +ATOM 1515 C SER M 95 33.485 46.341 7.151 1.00 0.00 C +ATOM 1516 O SER M 95 32.605 45.749 7.784 1.00 0.00 O +ATOM 1517 CB SER M 95 32.783 47.798 5.255 1.00 0.00 C +ATOM 1520 OG SER M 95 31.396 47.814 5.542 1.00 0.00 O +ATOM 1522 N LYS M 96 34.557 46.928 7.731 1.00 0.00 N +ATOM 1524 CA LYS M 96 34.849 46.975 9.164 1.00 0.00 C +ATOM 1526 C LYS M 96 33.885 47.884 9.909 1.00 0.00 C +ATOM 1527 O LYS M 96 33.560 47.602 11.050 1.00 0.00 O +ATOM 1528 CB LYS M 96 36.278 47.475 9.367 1.00 0.00 C +ATOM 1531 CG LYS M 96 36.906 47.081 10.694 1.00 0.00 C +ATOM 1534 CD LYS M 96 37.447 48.313 11.386 1.00 0.00 C +ATOM 1537 CE LYS M 96 38.363 48.030 12.540 1.00 0.00 C +ATOM 1540 NZ LYS M 96 37.681 47.326 13.651 1.00 0.00 N +ATOM 1544 N SER M 97 33.473 48.990 9.288 1.00 0.00 N +ATOM 1546 CA SER M 97 32.552 49.991 9.826 1.00 0.00 C +ATOM 1548 C SER M 97 31.680 50.566 8.674 1.00 0.00 C +ATOM 1549 O SER M 97 32.007 50.294 7.511 1.00 0.00 O +ATOM 1550 CB SER M 97 33.339 51.102 10.515 1.00 0.00 C +ATOM 1553 OG SER M 97 33.757 52.081 9.579 1.00 0.00 O +ATOM 1555 N PRO M 98 30.600 51.367 8.950 1.00 0.00 N +ATOM 1556 CA PRO M 98 29.765 51.894 7.847 1.00 0.00 C +ATOM 1558 C PRO M 98 30.544 52.740 6.824 1.00 0.00 C +ATOM 1559 O PRO M 98 31.402 53.562 7.183 1.00 0.00 O +ATOM 1560 CB PRO M 98 28.697 52.721 8.572 1.00 0.00 C +ATOM 1563 CG PRO M 98 29.235 52.963 9.934 1.00 0.00 C +ATOM 1566 CD PRO M 98 30.040 51.761 10.260 1.00 0.00 C +ATOM 1569 N VAL M 99 30.235 52.503 5.534 1.00 0.00 N +ATOM 1571 CA VAL M 99 30.896 53.117 4.385 1.00 0.00 C +ATOM 1573 C VAL M 99 30.508 54.590 4.230 1.00 0.00 C +ATOM 1574 O VAL M 99 29.339 54.925 4.003 1.00 0.00 O +ATOM 1575 CB VAL M 99 30.638 52.331 3.061 1.00 0.00 C +ATOM 1577 CG1 VAL M 99 31.414 52.930 1.898 1.00 0.00 C +ATOM 1581 CG2 VAL M 99 30.989 50.859 3.208 1.00 0.00 C +ATOM 1585 N THR M 100 31.527 55.458 4.316 1.00 0.00 N +ATOM 1587 CA THR M 100 31.425 56.901 4.109 1.00 0.00 C +ATOM 1589 C THR M 100 32.467 57.240 3.061 1.00 0.00 C +ATOM 1590 O THR M 100 33.650 56.936 3.239 1.00 0.00 O +ATOM 1591 CB THR M 100 31.590 57.680 5.425 1.00 0.00 C +ATOM 1593 OG1 THR M 100 30.547 57.302 6.327 1.00 0.00 O +ATOM 1595 CG2 THR M 100 31.574 59.194 5.208 1.00 0.00 C +ATOM 1599 N LEU M 101 32.018 57.834 1.962 1.00 0.00 N +ATOM 1601 CA LEU M 101 32.844 58.199 0.832 1.00 0.00 C +ATOM 1603 C LEU M 101 33.873 59.260 1.223 1.00 0.00 C +ATOM 1604 O LEU M 101 33.513 60.349 1.686 1.00 0.00 O +ATOM 1605 CB LEU M 101 31.943 58.664 -0.311 1.00 0.00 C +ATOM 1608 CG LEU M 101 31.775 57.645 -1.430 1.00 0.00 C +ATOM 1610 CD1 LEU M 101 31.204 56.310 -0.923 1.00 0.00 C +ATOM 1614 CD2 LEU M 101 30.958 58.225 -2.560 1.00 0.00 C +ATOM 1618 N GLY M 102 35.144 58.885 1.078 1.00 0.00 N +ATOM 1620 CA GLY M 102 36.291 59.713 1.417 1.00 0.00 C +ATOM 1623 C GLY M 102 36.755 59.534 2.849 1.00 0.00 C +ATOM 1624 O GLY M 102 37.499 60.375 3.353 1.00 0.00 O +ATOM 1625 N GLN M 103 36.326 58.441 3.523 1.00 0.00 N +ATOM 1627 CA GLN M 103 36.681 58.156 4.911 1.00 0.00 C +ATOM 1629 C GLN M 103 37.315 56.773 5.038 1.00 0.00 C +ATOM 1630 O GLN M 103 36.622 55.765 4.877 1.00 0.00 O +ATOM 1631 CB GLN M 103 35.453 58.284 5.824 1.00 0.00 C +ATOM 1634 CG GLN M 103 35.517 59.477 6.777 1.00 0.00 C +ATOM 1637 CD GLN M 103 35.751 60.795 6.068 1.00 0.00 C +ATOM 1638 OE1 GLN M 103 36.862 61.336 6.071 1.00 0.00 O +ATOM 1639 NE2 GLN M 103 34.714 61.335 5.431 1.00 0.00 N +ATOM 1642 N PRO M 104 38.637 56.730 5.348 1.00 0.00 N +ATOM 1643 CA PRO M 104 39.361 55.445 5.470 1.00 0.00 C +ATOM 1645 C PRO M 104 38.614 54.357 6.237 1.00 0.00 C +ATOM 1646 O PRO M 104 38.160 54.574 7.356 1.00 0.00 O +ATOM 1647 CB PRO M 104 40.656 55.832 6.203 1.00 0.00 C +ATOM 1650 CG PRO M 104 40.499 57.303 6.574 1.00 0.00 C +ATOM 1653 CD PRO M 104 39.564 57.856 5.557 1.00 0.00 C +ATOM 1656 N ASN M 105 38.488 53.190 5.602 1.00 0.00 N +ATOM 1658 CA ASN M 105 37.785 52.019 6.103 1.00 0.00 C +ATOM 1660 C ASN M 105 38.665 50.766 5.894 1.00 0.00 C +ATOM 1661 O ASN M 105 39.834 50.883 5.501 1.00 0.00 O +ATOM 1662 CB ASN M 105 36.445 51.903 5.352 1.00 0.00 C +ATOM 1665 CG ASN M 105 35.277 51.393 6.157 1.00 0.00 C +ATOM 1666 OD1 ASN M 105 35.254 50.236 6.593 1.00 0.00 O +ATOM 1667 ND2 ASN M 105 34.232 52.213 6.270 1.00 0.00 N +ATOM 1670 N THR M 106 38.103 49.579 6.178 1.00 0.00 N +ATOM 1672 CA THR M 106 38.770 48.296 6.002 1.00 0.00 C +ATOM 1674 C THR M 106 37.787 47.281 5.436 1.00 0.00 C +ATOM 1675 O THR M 106 36.691 47.089 5.970 1.00 0.00 O +ATOM 1676 CB THR M 106 39.386 47.800 7.313 1.00 0.00 C +ATOM 1678 OG1 THR M 106 40.368 48.736 7.755 1.00 0.00 O +ATOM 1680 CG2 THR M 106 40.011 46.402 7.193 1.00 0.00 C +ATOM 1684 N LEU M 107 38.188 46.639 4.345 1.00 0.00 N +ATOM 1686 CA LEU M 107 37.419 45.559 3.764 1.00 0.00 C +ATOM 1688 C LEU M 107 37.887 44.264 4.409 1.00 0.00 C +ATOM 1689 O LEU M 107 39.084 43.979 4.415 1.00 0.00 O +ATOM 1690 CB LEU M 107 37.570 45.515 2.239 1.00 0.00 C +ATOM 1693 CG LEU M 107 36.447 46.137 1.448 1.00 0.00 C +ATOM 1695 CD1 LEU M 107 36.693 45.984 -0.031 1.00 0.00 C +ATOM 1699 CD2 LEU M 107 35.126 45.530 1.815 1.00 0.00 C +ATOM 1703 N ILE M 108 36.954 43.508 4.987 1.00 0.00 N +ATOM 1705 CA ILE M 108 37.250 42.240 5.656 1.00 0.00 C +ATOM 1707 C ILE M 108 36.772 41.086 4.766 1.00 0.00 C +ATOM 1708 O ILE M 108 35.608 41.076 4.361 1.00 0.00 O +ATOM 1709 CB ILE M 108 36.596 42.196 7.071 1.00 0.00 C +ATOM 1711 CG1 ILE M 108 36.936 43.452 7.912 1.00 0.00 C +ATOM 1714 CG2 ILE M 108 36.944 40.906 7.790 1.00 0.00 C +ATOM 1718 CD1 ILE M 108 36.235 43.584 9.266 1.00 0.00 C +ATOM 1722 N CYS M 109 37.668 40.121 4.479 1.00 0.00 N +ATOM 1724 CA CYS M 109 37.383 38.931 3.673 1.00 0.00 C +ATOM 1726 C CYS M 109 37.525 37.683 4.532 1.00 0.00 C +ATOM 1727 O CYS M 109 38.640 37.259 4.841 1.00 0.00 O +ATOM 1728 CB CYS M 109 38.287 38.866 2.447 1.00 0.00 C +ATOM 1731 SG CYS M 109 37.985 37.435 1.386 1.00 0.00 S +ATOM 1732 N LEU M 110 36.398 37.113 4.943 1.00 0.00 N +ATOM 1734 CA LEU M 110 36.399 35.914 5.776 1.00 0.00 C +ATOM 1736 C LEU M 110 36.350 34.663 4.887 1.00 0.00 C +ATOM 1737 O LEU M 110 35.424 34.501 4.080 1.00 0.00 O +ATOM 1738 CB LEU M 110 35.222 35.932 6.797 1.00 0.00 C +ATOM 1741 CG LEU M 110 34.865 34.599 7.511 1.00 0.00 C +ATOM 1743 CD1 LEU M 110 35.866 34.227 8.573 1.00 0.00 C +ATOM 1747 CD2 LEU M 110 33.501 34.657 8.108 1.00 0.00 C +ATOM 1751 N VAL M 111 37.376 33.807 5.031 1.00 0.00 N +ATOM 1753 CA VAL M 111 37.496 32.507 4.378 1.00 0.00 C +ATOM 1755 C VAL M 111 37.303 31.446 5.466 1.00 0.00 C +ATOM 1756 O VAL M 111 38.084 31.363 6.420 1.00 0.00 O +ATOM 1757 CB VAL M 111 38.795 32.304 3.587 1.00 0.00 C +ATOM 1759 CG1 VAL M 111 38.652 31.129 2.626 1.00 0.00 C +ATOM 1763 CG2 VAL M 111 39.153 33.559 2.826 1.00 0.00 C +ATOM 1767 N ASP M 112 36.211 30.688 5.327 1.00 0.00 N +ATOM 1769 CA ASP M 112 35.781 29.667 6.263 1.00 0.00 C +ATOM 1771 C ASP M 112 35.766 28.296 5.590 1.00 0.00 C +ATOM 1772 O ASP M 112 35.639 28.213 4.374 1.00 0.00 O +ATOM 1773 CB ASP M 112 34.385 30.044 6.797 1.00 0.00 C +ATOM 1776 CG ASP M 112 34.055 29.472 8.158 1.00 0.00 C +ATOM 1777 OD1 ASP M 112 34.050 28.234 8.290 1.00 0.00 O +ATOM 1778 OD2 ASP M 112 33.751 30.266 9.084 1.00 0.00 O +ATOM 1779 N ASN M 113 35.870 27.228 6.400 1.00 0.00 N +ATOM 1781 CA ASN M 113 35.897 25.819 6.002 1.00 0.00 C +ATOM 1783 C ASN M 113 37.128 25.554 5.116 1.00 0.00 C +ATOM 1784 O ASN M 113 37.039 25.037 4.001 1.00 0.00 O +ATOM 1785 CB ASN M 113 34.577 25.357 5.360 1.00 0.00 C +ATOM 1788 CG ASN M 113 34.386 23.856 5.352 1.00 0.00 C +ATOM 1789 OD1 ASN M 113 34.126 23.249 4.312 1.00 0.00 O +ATOM 1790 ND2 ASN M 113 34.480 23.214 6.505 1.00 0.00 N +ATOM 1793 N ILE M 114 38.295 25.919 5.646 1.00 0.00 N +ATOM 1795 CA ILE M 114 39.593 25.711 5.004 1.00 0.00 C +ATOM 1797 C ILE M 114 40.151 24.360 5.471 1.00 0.00 C +ATOM 1798 O ILE M 114 40.370 24.165 6.679 1.00 0.00 O +ATOM 1799 CB ILE M 114 40.608 26.864 5.300 1.00 0.00 C +ATOM 1801 CG1 ILE M 114 39.990 28.280 5.113 1.00 0.00 C +ATOM 1804 CG2 ILE M 114 41.905 26.659 4.510 1.00 0.00 C +ATOM 1808 CD1 ILE M 114 40.924 29.482 5.255 1.00 0.00 C +ATOM 1812 N PHE M 115 40.348 23.429 4.525 1.00 0.00 N +ATOM 1814 CA PHE M 115 40.974 22.150 4.792 1.00 0.00 C +ATOM 1816 C PHE M 115 41.497 21.501 3.498 1.00 0.00 C +ATOM 1817 O PHE M 115 40.722 21.210 2.567 1.00 0.00 O +ATOM 1818 CB PHE M 115 40.128 21.165 5.614 1.00 0.00 C +ATOM 1821 CG PHE M 115 41.086 20.390 6.483 1.00 0.00 C +ATOM 1822 CD1 PHE M 115 41.587 20.943 7.655 1.00 0.00 C +ATOM 1824 CD2 PHE M 115 41.607 19.175 6.058 1.00 0.00 C +ATOM 1826 CE1 PHE M 115 42.545 20.269 8.413 1.00 0.00 C +ATOM 1828 CE2 PHE M 115 42.573 18.505 6.815 1.00 0.00 C +ATOM 1830 CZ PHE M 115 43.036 19.059 7.981 1.00 0.00 C +ATOM 1832 N PRO M 116 42.837 21.283 3.422 1.00 0.00 N +ATOM 1833 CA PRO M 116 43.878 21.546 4.440 1.00 0.00 C +ATOM 1835 C PRO M 116 44.199 23.036 4.615 1.00 0.00 C +ATOM 1836 O PRO M 116 43.750 23.852 3.813 1.00 0.00 O +ATOM 1837 CB PRO M 116 45.103 20.782 3.891 1.00 0.00 C +ATOM 1840 CG PRO M 116 44.582 19.880 2.809 1.00 0.00 C +ATOM 1843 CD PRO M 116 43.435 20.649 2.237 1.00 0.00 C +ATOM 1846 N PRO M 117 44.973 23.418 5.662 1.00 0.00 N +ATOM 1847 CA PRO M 117 45.314 24.843 5.856 1.00 0.00 C +ATOM 1849 C PRO M 117 46.381 25.346 4.867 1.00 0.00 C +ATOM 1850 O PRO M 117 47.514 25.691 5.259 1.00 0.00 O +ATOM 1851 CB PRO M 117 45.831 24.863 7.274 1.00 0.00 C +ATOM 1854 CG PRO M 117 46.451 23.530 7.406 1.00 0.00 C +ATOM 1857 CD PRO M 117 45.561 22.588 6.732 1.00 0.00 C +ATOM 1860 N VAL M 118 46.004 25.336 3.559 1.00 0.00 N +ATOM 1862 CA VAL M 118 46.783 25.812 2.423 1.00 0.00 C +ATOM 1864 C VAL M 118 45.834 26.701 1.618 1.00 0.00 C +ATOM 1865 O VAL M 118 44.849 26.201 1.075 1.00 0.00 O +ATOM 1866 CB VAL M 118 47.418 24.671 1.561 1.00 0.00 C +ATOM 1868 CG1 VAL M 118 48.295 25.249 0.448 1.00 0.00 C +ATOM 1872 CG2 VAL M 118 48.221 23.695 2.417 1.00 0.00 C +ATOM 1876 N VAL M 119 46.090 28.015 1.578 1.00 0.00 N +ATOM 1878 CA VAL M 119 45.195 28.928 0.878 1.00 0.00 C +ATOM 1880 C VAL M 119 45.955 30.134 0.321 1.00 0.00 C +ATOM 1881 O VAL M 119 46.982 30.530 0.868 1.00 0.00 O +ATOM 1882 CB VAL M 119 44.013 29.361 1.807 1.00 0.00 C +ATOM 1884 CG1 VAL M 119 44.404 30.472 2.784 1.00 0.00 C +ATOM 1888 CG2 VAL M 119 42.780 29.750 1.002 1.00 0.00 C +ATOM 1892 N ASN M 120 45.439 30.698 -0.785 1.00 0.00 N +ATOM 1894 CA ASN M 120 45.928 31.930 -1.392 1.00 0.00 C +ATOM 1896 C ASN M 120 44.759 32.921 -1.418 1.00 0.00 C +ATOM 1897 O ASN M 120 43.781 32.681 -2.116 1.00 0.00 O +ATOM 1898 CB ASN M 120 46.508 31.702 -2.789 1.00 0.00 C +ATOM 1901 CG ASN M 120 47.802 30.934 -2.895 1.00 0.00 C +ATOM 1902 OD1 ASN M 120 48.575 30.816 -1.930 1.00 0.00 O +ATOM 1903 ND2 ASN M 120 48.033 30.416 -4.121 1.00 0.00 N +ATOM 1906 N ILE M 121 44.819 33.969 -0.584 1.00 0.00 N +ATOM 1908 CA ILE M 121 43.823 35.039 -0.511 1.00 0.00 C +ATOM 1910 C ILE M 121 44.471 36.319 -1.017 1.00 0.00 C +ATOM 1911 O ILE M 121 45.459 36.786 -0.427 1.00 0.00 O +ATOM 1912 CB ILE M 121 43.190 35.272 0.885 1.00 0.00 C +ATOM 1914 CG1 ILE M 121 42.790 33.967 1.588 1.00 0.00 C +ATOM 1917 CG2 ILE M 121 41.990 36.218 0.737 1.00 0.00 C +ATOM 1921 CD1 ILE M 121 42.603 34.134 3.060 1.00 0.00 C +ATOM 1925 N THR M 122 43.909 36.900 -2.084 1.00 0.00 N +ATOM 1927 CA THR M 122 44.431 38.125 -2.694 1.00 0.00 C +ATOM 1929 C THR M 122 43.310 39.133 -2.944 1.00 0.00 C +ATOM 1930 O THR M 122 42.132 38.756 -3.012 1.00 0.00 O +ATOM 1931 CB THR M 122 45.185 37.792 -3.981 1.00 0.00 C +ATOM 1933 OG1 THR M 122 44.446 36.836 -4.745 1.00 0.00 O +ATOM 1935 CG2 THR M 122 46.561 37.242 -3.704 1.00 0.00 C +ATOM 1939 N TRP M 123 43.683 40.422 -3.049 1.00 0.00 N +ATOM 1941 CA TRP M 123 42.753 41.529 -3.280 1.00 0.00 C +ATOM 1943 C TRP M 123 42.940 42.138 -4.649 1.00 0.00 C +ATOM 1944 O TRP M 123 44.072 42.286 -5.110 1.00 0.00 O +ATOM 1945 CB TRP M 123 42.944 42.620 -2.222 1.00 0.00 C +ATOM 1948 CG TRP M 123 42.449 42.243 -0.858 1.00 0.00 C +ATOM 1949 CD1 TRP M 123 43.199 41.835 0.205 1.00 0.00 C +ATOM 1951 CD2 TRP M 123 41.089 42.263 -0.407 1.00 0.00 C +ATOM 1952 NE1 TRP M 123 42.391 41.595 1.290 1.00 0.00 N +ATOM 1954 CE2 TRP M 123 41.090 41.858 0.945 1.00 0.00 C +ATOM 1955 CE3 TRP M 123 39.862 42.590 -1.015 1.00 0.00 C +ATOM 1957 CZ2 TRP M 123 39.913 41.760 1.695 1.00 0.00 C +ATOM 1959 CZ3 TRP M 123 38.694 42.492 -0.271 1.00 0.00 C +ATOM 1961 CH2 TRP M 123 38.725 42.075 1.062 1.00 0.00 C +ATOM 1963 N LEU M 124 41.831 42.508 -5.293 1.00 0.00 N +ATOM 1965 CA LEU M 124 41.832 43.167 -6.598 1.00 0.00 C +ATOM 1967 C LEU M 124 41.060 44.462 -6.504 1.00 0.00 C +ATOM 1968 O LEU M 124 40.033 44.511 -5.822 1.00 0.00 O +ATOM 1969 CB LEU M 124 41.254 42.283 -7.728 1.00 0.00 C +ATOM 1972 CG LEU M 124 41.734 40.830 -7.818 1.00 0.00 C +ATOM 1974 CD1 LEU M 124 40.777 39.999 -8.618 1.00 0.00 C +ATOM 1978 CD2 LEU M 124 43.158 40.725 -8.362 1.00 0.00 C +ATOM 1982 N SER M 125 41.612 45.527 -7.106 1.00 0.00 N +ATOM 1984 CA SER M 125 40.988 46.853 -7.234 1.00 0.00 C +ATOM 1986 C SER M 125 40.910 47.151 -8.717 1.00 0.00 C +ATOM 1987 O SER M 125 41.948 47.272 -9.373 1.00 0.00 O +ATOM 1988 CB SER M 125 41.749 47.943 -6.474 1.00 0.00 C +ATOM 1991 OG SER M 125 41.103 49.208 -6.568 1.00 0.00 O +ATOM 1993 N ASN M 126 39.680 47.172 -9.254 1.00 0.00 N +ATOM 1995 CA ASN M 126 39.362 47.373 -10.673 1.00 0.00 C +ATOM 1997 C ASN M 126 40.128 46.345 -11.546 1.00 0.00 C +ATOM 1998 O ASN M 126 40.786 46.721 -12.530 1.00 0.00 O +ATOM 1999 CB ASN M 126 39.606 48.833 -11.127 1.00 0.00 C +ATOM 2002 CG ASN M 126 38.680 49.887 -10.513 1.00 0.00 C +ATOM 2003 OD1 ASN M 126 37.571 49.615 -10.015 1.00 0.00 O +ATOM 2004 ND2 ASN M 126 39.117 51.135 -10.547 1.00 0.00 N +ATOM 2007 N GLY M 127 40.045 45.066 -11.146 1.00 0.00 N +ATOM 2009 CA GLY M 127 40.613 43.930 -11.869 1.00 0.00 C +ATOM 2012 C GLY M 127 42.085 43.618 -11.680 1.00 0.00 C +ATOM 2013 O GLY M 127 42.530 42.537 -12.082 1.00 0.00 O +ATOM 2014 N HIS M 128 42.856 44.545 -11.072 1.00 0.00 N +ATOM 2016 CA HIS M 128 44.289 44.347 -10.838 1.00 0.00 C +ATOM 2018 C HIS M 128 44.596 44.050 -9.378 1.00 0.00 C +ATOM 2019 O HIS M 128 43.943 44.598 -8.487 1.00 0.00 O +ATOM 2020 CB HIS M 128 45.079 45.580 -11.276 1.00 0.00 C +ATOM 2023 CG HIS M 128 45.050 45.793 -12.742 1.00 0.00 C +ATOM 2024 ND1 HIS M 128 44.063 46.548 -13.329 1.00 0.00 N +ATOM 2026 CD2 HIS M 128 45.869 45.301 -13.702 1.00 0.00 C +ATOM 2028 CE1 HIS M 128 44.328 46.516 -14.623 1.00 0.00 C +ATOM 2030 NE2 HIS M 128 45.402 45.774 -14.892 1.00 0.00 N +ATOM 2031 N SER M 129 45.635 43.213 -9.145 1.00 0.00 N +ATOM 2033 CA SER M 129 46.135 42.810 -7.828 1.00 0.00 C +ATOM 2035 C SER M 129 46.488 44.009 -6.949 1.00 0.00 C +ATOM 2036 O SER M 129 46.887 45.057 -7.460 1.00 0.00 O +ATOM 2037 CB SER M 129 47.365 41.923 -7.973 1.00 0.00 C +ATOM 2040 OG SER M 129 47.003 40.563 -8.121 1.00 0.00 O +ATOM 2042 N VAL M 130 46.313 43.853 -5.623 1.00 0.00 N +ATOM 2044 CA VAL M 130 46.613 44.867 -4.607 1.00 0.00 C +ATOM 2046 C VAL M 130 47.428 44.204 -3.495 1.00 0.00 C +ATOM 2047 O VAL M 130 46.999 43.188 -2.919 1.00 0.00 O +ATOM 2048 CB VAL M 130 45.356 45.580 -4.027 1.00 0.00 C +ATOM 2050 CG1 VAL M 130 45.761 46.758 -3.138 1.00 0.00 C +ATOM 2054 CG2 VAL M 130 44.428 46.049 -5.130 1.00 0.00 C +ATOM 2058 N THR M 131 48.591 44.795 -3.193 1.00 0.00 N +ATOM 2060 CA THR M 131 49.486 44.336 -2.134 1.00 0.00 C +ATOM 2062 C THR M 131 49.575 45.409 -1.035 1.00 0.00 C +ATOM 2063 O THR M 131 49.689 45.066 0.144 1.00 0.00 O +ATOM 2064 CB THR M 131 50.861 43.938 -2.700 1.00 0.00 C +ATOM 2066 OG1 THR M 131 51.312 44.918 -3.643 1.00 0.00 O +ATOM 2068 CG2 THR M 131 50.840 42.558 -3.347 1.00 0.00 C +ATOM 2072 N GLU M 132 49.470 46.693 -1.418 1.00 0.00 N +ATOM 2074 CA GLU M 132 49.518 47.835 -0.507 1.00 0.00 C +ATOM 2076 C GLU M 132 48.288 47.852 0.406 1.00 0.00 C +ATOM 2077 O GLU M 132 47.154 47.795 -0.081 1.00 0.00 O +ATOM 2078 CB GLU M 132 49.622 49.132 -1.312 1.00 0.00 C +ATOM 2081 CG GLU M 132 50.602 49.841 -0.431 1.00 0.00 C +ATOM 2084 CD GLU M 132 50.904 51.293 -0.402 1.00 0.00 C +ATOM 2085 OE1 GLU M 132 51.335 51.593 -1.520 1.00 0.00 O +ATOM 2086 OE2 GLU M 132 49.748 51.424 0.005 1.00 0.00 O +ATOM 2087 N GLY M 133 48.534 47.870 1.717 1.00 0.00 N +ATOM 2089 CA GLY M 133 47.486 47.879 2.733 1.00 0.00 C +ATOM 2092 C GLY M 133 46.803 46.546 2.977 1.00 0.00 C +ATOM 2093 O GLY M 133 45.689 46.519 3.500 1.00 0.00 O +ATOM 2094 N VAL M 134 47.459 45.427 2.620 1.00 0.00 N +ATOM 2096 CA VAL M 134 46.904 44.093 2.832 1.00 0.00 C +ATOM 2098 C VAL M 134 47.607 43.440 4.012 1.00 0.00 C +ATOM 2099 O VAL M 134 48.817 43.611 4.218 1.00 0.00 O +ATOM 2100 CB VAL M 134 46.983 43.202 1.561 1.00 0.00 C +ATOM 2102 CG1 VAL M 134 46.416 41.791 1.818 1.00 0.00 C +ATOM 2106 CG2 VAL M 134 46.268 43.859 0.375 1.00 0.00 C +ATOM 2110 N SER M 135 46.831 42.684 4.789 1.00 0.00 N +ATOM 2112 CA SER M 135 47.286 41.904 5.942 1.00 0.00 C +ATOM 2114 C SER M 135 46.273 40.802 6.201 1.00 0.00 C +ATOM 2115 O SER M 135 45.125 40.926 5.764 1.00 0.00 O +ATOM 2116 CB SER M 135 47.460 42.793 7.172 1.00 0.00 C +ATOM 2119 OG SER M 135 46.207 43.212 7.682 1.00 0.00 O +ATOM 2121 N GLU M 136 46.689 39.720 6.871 1.00 0.00 N +ATOM 2123 CA GLU M 136 45.760 38.646 7.210 1.00 0.00 C +ATOM 2125 C GLU M 136 46.092 38.001 8.550 1.00 0.00 C +ATOM 2126 O GLU M 136 47.212 38.118 9.059 1.00 0.00 O +ATOM 2127 CB GLU M 136 45.662 37.583 6.116 1.00 0.00 C +ATOM 2130 CG GLU M 136 46.948 36.875 5.741 1.00 0.00 C +ATOM 2133 CD GLU M 136 46.811 35.978 4.524 1.00 0.00 C +ATOM 2134 OE1 GLU M 136 47.098 34.768 4.656 1.00 0.00 O +ATOM 2135 OE2 GLU M 136 46.404 36.474 3.445 1.00 0.00 O +ATOM 2136 N THR M 137 45.109 37.315 9.122 1.00 0.00 N +ATOM 2138 CA THR M 137 45.253 36.574 10.360 1.00 0.00 C +ATOM 2140 C THR M 137 45.964 35.263 10.034 1.00 0.00 C +ATOM 2141 O THR M 137 46.184 34.950 8.861 1.00 0.00 O +ATOM 2142 CB THR M 137 43.861 36.314 10.992 1.00 0.00 C +ATOM 2144 OG1 THR M 137 43.140 35.360 10.208 1.00 0.00 O +ATOM 2146 CG2 THR M 137 43.025 37.579 11.183 1.00 0.00 C +ATOM 2150 N SER M 138 46.291 34.470 11.063 1.00 0.00 N +ATOM 2152 CA SER M 138 46.838 33.135 10.867 1.00 0.00 C +ATOM 2154 C SER M 138 45.641 32.224 10.653 1.00 0.00 C +ATOM 2155 O SER M 138 44.502 32.719 10.700 1.00 0.00 O +ATOM 2156 CB SER M 138 47.639 32.716 12.093 1.00 0.00 C +ATOM 2159 OG SER M 138 48.815 33.495 12.225 1.00 0.00 O +ATOM 2161 N PHE M 139 45.858 30.907 10.463 1.00 0.00 N +ATOM 2163 CA PHE M 139 44.727 29.997 10.394 1.00 0.00 C +ATOM 2165 C PHE M 139 44.161 29.893 11.805 1.00 0.00 C +ATOM 2166 O PHE M 139 44.925 29.694 12.758 1.00 0.00 O +ATOM 2167 CB PHE M 139 45.125 28.635 9.841 1.00 0.00 C +ATOM 2170 CG PHE M 139 45.473 28.664 8.375 1.00 0.00 C +ATOM 2171 CD1 PHE M 139 44.475 28.617 7.405 1.00 0.00 C +ATOM 2173 CD2 PHE M 139 46.799 28.732 7.959 1.00 0.00 C +ATOM 2175 CE1 PHE M 139 44.795 28.634 6.043 1.00 0.00 C +ATOM 2177 CE2 PHE M 139 47.115 28.749 6.601 1.00 0.00 C +ATOM 2179 CZ PHE M 139 46.108 28.698 5.653 1.00 0.00 C +ATOM 2181 N LEU M 140 42.861 30.162 11.948 1.00 0.00 N +ATOM 2183 CA LEU M 140 42.188 30.122 13.235 1.00 0.00 C +ATOM 2185 C LEU M 140 41.405 28.845 13.316 1.00 0.00 C +ATOM 2186 O LEU M 140 40.771 28.474 12.340 1.00 0.00 O +ATOM 2187 CB LEU M 140 41.315 31.357 13.420 1.00 0.00 C +ATOM 2190 CG LEU M 140 42.099 32.650 13.539 1.00 0.00 C +ATOM 2192 CD1 LEU M 140 41.629 33.649 12.554 1.00 0.00 C +ATOM 2196 CD2 LEU M 140 42.019 33.182 14.926 1.00 0.00 C +ATOM 2200 N SER M 141 41.516 28.122 14.431 1.00 0.00 N +ATOM 2202 CA SER M 141 40.932 26.795 14.593 1.00 0.00 C +ATOM 2204 C SER M 141 39.414 26.798 14.686 1.00 0.00 C +ATOM 2205 O SER M 141 38.779 27.825 14.931 1.00 0.00 O +ATOM 2206 CB SER M 141 41.523 26.102 15.816 1.00 0.00 C +ATOM 2209 OG SER M 141 41.269 26.814 17.014 1.00 0.00 O +ATOM 2211 N LYS M 142 38.844 25.620 14.452 1.00 0.00 N +ATOM 2213 CA LYS M 142 37.426 25.348 14.547 1.00 0.00 C +ATOM 2215 C LYS M 142 37.238 24.022 15.254 1.00 0.00 C +ATOM 2216 O LYS M 142 38.085 23.133 15.143 1.00 0.00 O +ATOM 2217 CB LYS M 142 36.781 25.322 13.153 1.00 0.00 C +ATOM 2220 CG LYS M 142 36.403 26.694 12.599 1.00 0.00 C +ATOM 2223 CD LYS M 142 36.095 26.662 11.105 1.00 0.00 C +ATOM 2226 CE LYS M 142 34.700 26.199 10.772 1.00 0.00 C +ATOM 2229 NZ LYS M 142 33.704 27.297 10.889 1.00 0.00 N +ATOM 2233 N SER M 143 36.111 23.878 15.953 1.00 0.00 N +ATOM 2235 CA SER M 143 35.724 22.665 16.664 1.00 0.00 C +ATOM 2237 C SER M 143 35.680 21.446 15.737 1.00 0.00 C +ATOM 2238 O SER M 143 36.021 20.351 16.189 1.00 0.00 O +ATOM 2239 CB SER M 143 34.360 22.857 17.310 1.00 0.00 C +ATOM 2242 OG SER M 143 34.406 23.848 18.324 1.00 0.00 O +ATOM 2244 N ASP M 144 35.290 21.640 14.435 1.00 0.00 N +ATOM 2246 CA ASP M 144 35.201 20.574 13.423 1.00 0.00 C +ATOM 2248 C ASP M 144 36.580 20.180 12.833 1.00 0.00 C +ATOM 2249 O ASP M 144 36.656 19.273 11.993 1.00 0.00 O +ATOM 2250 CB ASP M 144 34.208 20.937 12.294 1.00 0.00 C +ATOM 2253 CG ASP M 144 34.538 22.116 11.392 1.00 0.00 C +ATOM 2254 OD1 ASP M 144 35.602 22.742 11.592 1.00 0.00 O +ATOM 2255 OD2 ASP M 144 33.711 22.428 10.495 1.00 0.00 O +ATOM 2256 N HIS M 145 37.651 20.846 13.299 1.00 0.00 N +ATOM 2258 CA HIS M 145 39.070 20.647 12.959 1.00 0.00 C +ATOM 2260 C HIS M 145 39.435 21.181 11.563 1.00 0.00 C +ATOM 2261 O HIS M 145 40.488 20.864 11.013 1.00 0.00 O +ATOM 2262 CB HIS M 145 39.528 19.199 13.186 1.00 0.00 C +ATOM 2265 CG HIS M 145 39.280 18.767 14.597 1.00 0.00 C +ATOM 2266 ND1 HIS M 145 39.470 19.644 15.667 1.00 0.00 N +ATOM 2268 CD2 HIS M 145 38.818 17.591 15.078 1.00 0.00 C +ATOM 2270 CE1 HIS M 145 39.143 18.968 16.752 1.00 0.00 C +ATOM 2272 NE2 HIS M 145 38.749 17.729 16.457 1.00 0.00 N +ATOM 2273 N SER M 146 38.606 22.084 11.053 1.00 0.00 N +ATOM 2275 CA SER M 146 38.899 22.856 9.858 1.00 0.00 C +ATOM 2277 C SER M 146 39.387 24.230 10.378 1.00 0.00 C +ATOM 2278 O SER M 146 39.480 24.417 11.593 1.00 0.00 O +ATOM 2279 CB SER M 146 37.690 22.940 8.927 1.00 0.00 C +ATOM 2282 OG SER M 146 36.804 23.979 9.301 1.00 0.00 O +ATOM 2284 N PHE M 147 39.729 25.158 9.501 1.00 0.00 N +ATOM 2286 CA PHE M 147 40.224 26.455 9.944 1.00 0.00 C +ATOM 2288 C PHE M 147 39.464 27.573 9.298 1.00 0.00 C +ATOM 2289 O PHE M 147 38.671 27.337 8.367 1.00 0.00 O +ATOM 2290 CB PHE M 147 41.707 26.596 9.566 1.00 0.00 C +ATOM 2293 CG PHE M 147 42.632 25.641 10.274 1.00 0.00 C +ATOM 2294 CD1 PHE M 147 43.223 25.989 11.482 1.00 0.00 C +ATOM 2296 CD2 PHE M 147 42.929 24.392 9.723 1.00 0.00 C +ATOM 2298 CE1 PHE M 147 44.078 25.108 12.126 1.00 0.00 C +ATOM 2300 CE2 PHE M 147 43.779 23.506 10.383 1.00 0.00 C +ATOM 2302 CZ PHE M 147 44.347 23.872 11.573 1.00 0.00 C +ATOM 2304 N PHE M 148 39.755 28.802 9.736 1.00 0.00 N +ATOM 2306 CA PHE M 148 39.257 29.993 9.078 1.00 0.00 C +ATOM 2308 C PHE M 148 40.357 31.061 9.079 1.00 0.00 C +ATOM 2309 O PHE M 148 41.127 31.175 10.034 1.00 0.00 O +ATOM 2310 CB PHE M 148 37.911 30.497 9.645 1.00 0.00 C +ATOM 2313 CG PHE M 148 37.904 31.155 11.008 1.00 0.00 C +ATOM 2314 CD1 PHE M 148 37.780 30.395 12.164 1.00 0.00 C +ATOM 2316 CD2 PHE M 148 37.966 32.539 11.132 1.00 0.00 C +ATOM 2318 CE1 PHE M 148 37.747 31.006 13.422 1.00 0.00 C +ATOM 2320 CE2 PHE M 148 37.941 33.147 12.388 1.00 0.00 C +ATOM 2322 CZ PHE M 148 37.825 32.377 13.525 1.00 0.00 C +ATOM 2324 N LYS M 149 40.457 31.800 7.984 1.00 0.00 N +ATOM 2326 CA LYS M 149 41.408 32.896 7.838 1.00 0.00 C +ATOM 2328 C LYS M 149 40.656 34.164 7.499 1.00 0.00 C +ATOM 2329 O LYS M 149 39.658 34.106 6.788 1.00 0.00 O +ATOM 2330 CB LYS M 149 42.445 32.582 6.747 1.00 0.00 C +ATOM 2333 CG LYS M 149 43.825 33.154 7.026 1.00 0.00 C +ATOM 2336 CD LYS M 149 44.825 32.584 6.047 1.00 0.00 C +ATOM 2339 CE LYS M 149 46.111 32.181 6.710 1.00 0.00 C +ATOM 2342 NZ LYS M 149 47.053 33.315 6.854 1.00 0.00 N +ATOM 2346 N ILE M 150 41.113 35.302 8.010 1.00 0.00 N +ATOM 2348 CA ILE M 150 40.507 36.588 7.686 1.00 0.00 C +ATOM 2350 C ILE M 150 41.574 37.460 7.022 1.00 0.00 C +ATOM 2351 O ILE M 150 42.704 37.500 7.509 1.00 0.00 O +ATOM 2352 CB ILE M 150 39.865 37.262 8.916 1.00 0.00 C +ATOM 2354 CG1 ILE M 150 38.607 36.510 9.365 1.00 0.00 C +ATOM 2357 CG2 ILE M 150 39.511 38.696 8.611 1.00 0.00 C +ATOM 2361 CD1 ILE M 150 38.319 36.592 10.863 1.00 0.00 C +ATOM 2365 N SER M 151 41.227 38.104 5.878 1.00 0.00 N +ATOM 2367 CA SER M 151 42.116 38.997 5.136 1.00 0.00 C +ATOM 2369 C SER M 151 41.563 40.401 5.166 1.00 0.00 C +ATOM 2370 O SER M 151 40.344 40.589 5.076 1.00 0.00 O +ATOM 2371 CB SER M 151 42.294 38.522 3.702 1.00 0.00 C +ATOM 2374 OG SER M 151 43.442 39.107 3.106 1.00 0.00 O +ATOM 2376 N TYR M 152 42.447 41.391 5.308 1.00 0.00 N +ATOM 2378 CA TYR M 152 42.043 42.789 5.398 1.00 0.00 C +ATOM 2380 C TYR M 152 42.651 43.626 4.302 1.00 0.00 C +ATOM 2381 O TYR M 152 43.748 43.313 3.837 1.00 0.00 O +ATOM 2382 CB TYR M 152 42.446 43.384 6.755 1.00 0.00 C +ATOM 2385 CG TYR M 152 41.976 42.585 7.943 1.00 0.00 C +ATOM 2386 CD1 TYR M 152 40.754 42.853 8.549 1.00 0.00 C +ATOM 2388 CD2 TYR M 152 42.783 41.602 8.508 1.00 0.00 C +ATOM 2390 CE1 TYR M 152 40.332 42.137 9.669 1.00 0.00 C +ATOM 2392 CE2 TYR M 152 42.373 40.882 9.626 1.00 0.00 C +ATOM 2394 CZ TYR M 152 41.152 41.158 10.207 1.00 0.00 C +ATOM 2395 OH TYR M 152 40.757 40.422 11.290 1.00 0.00 O +ATOM 2397 N LEU M 153 41.962 44.725 3.933 1.00 0.00 N +ATOM 2399 CA LEU M 153 42.419 45.701 2.952 1.00 0.00 C +ATOM 2401 C LEU M 153 41.975 47.108 3.370 1.00 0.00 C +ATOM 2402 O LEU M 153 40.772 47.402 3.386 1.00 0.00 O +ATOM 2403 CB LEU M 153 41.912 45.357 1.534 1.00 0.00 C +ATOM 2406 CG LEU M 153 42.107 46.426 0.415 1.00 0.00 C +ATOM 2408 CD1 LEU M 153 43.557 46.533 -0.014 1.00 0.00 C +ATOM 2412 CD2 LEU M 153 41.246 46.120 -0.779 1.00 0.00 C +ATOM 2416 N THR M 154 42.948 47.975 3.703 1.00 0.00 N +ATOM 2418 CA THR M 154 42.671 49.374 4.046 1.00 0.00 C +ATOM 2420 C THR M 154 42.435 50.118 2.721 1.00 0.00 C +ATOM 2421 O THR M 154 43.199 49.942 1.755 1.00 0.00 O +ATOM 2422 CB THR M 154 43.781 49.980 4.906 1.00 0.00 C +ATOM 2424 OG1 THR M 154 44.986 50.033 4.140 1.00 0.00 O +ATOM 2426 CG2 THR M 154 44.017 49.207 6.202 1.00 0.00 C +ATOM 2430 N PHE M 155 41.333 50.884 2.650 1.00 0.00 N +ATOM 2432 CA PHE M 155 40.959 51.580 1.434 1.00 0.00 C +ATOM 2434 C PHE M 155 40.208 52.900 1.721 1.00 0.00 C +ATOM 2435 O PHE M 155 39.702 53.096 2.827 1.00 0.00 O +ATOM 2436 CB PHE M 155 40.092 50.636 0.571 1.00 0.00 C +ATOM 2439 CG PHE M 155 38.662 50.439 1.017 1.00 0.00 C +ATOM 2440 CD1 PHE M 155 38.364 49.683 2.140 1.00 0.00 C +ATOM 2442 CD2 PHE M 155 37.611 50.974 0.285 1.00 0.00 C +ATOM 2444 CE1 PHE M 155 37.043 49.496 2.543 1.00 0.00 C +ATOM 2446 CE2 PHE M 155 36.290 50.760 0.672 1.00 0.00 C +ATOM 2448 CZ PHE M 155 36.015 50.030 1.804 1.00 0.00 C +ATOM 2450 N LEU M 156 40.153 53.799 0.713 1.00 0.00 N +ATOM 2452 CA LEU M 156 39.425 55.064 0.776 1.00 0.00 C +ATOM 2454 C LEU M 156 38.195 54.896 -0.127 1.00 0.00 C +ATOM 2455 O LEU M 156 38.342 54.885 -1.356 1.00 0.00 O +ATOM 2456 CB LEU M 156 40.302 56.274 0.380 1.00 0.00 C +ATOM 2459 CG LEU M 156 41.358 57.341 0.665 1.00 0.00 C +ATOM 2461 CD1 LEU M 156 41.626 57.400 -0.851 1.00 0.00 C +ATOM 2465 CD2 LEU M 156 41.301 58.637 1.538 1.00 0.00 C +ATOM 2469 N PRO M 157 36.996 54.623 0.461 1.00 0.00 N +ATOM 2470 CA PRO M 157 35.808 54.384 -0.369 1.00 0.00 C +ATOM 2472 C PRO M 157 35.585 55.498 -1.378 1.00 0.00 C +ATOM 2473 O PRO M 157 35.797 56.673 -1.065 1.00 0.00 O +ATOM 2474 CB PRO M 157 34.670 54.312 0.646 1.00 0.00 C +ATOM 2477 CG PRO M 157 35.302 53.908 1.908 1.00 0.00 C +ATOM 2480 CD PRO M 157 36.668 54.530 1.898 1.00 0.00 C +ATOM 2483 N SER M 158 35.230 55.114 -2.612 1.00 0.00 N +ATOM 2485 CA SER M 158 34.971 56.038 -3.715 1.00 0.00 C +ATOM 2487 C SER M 158 34.118 55.399 -4.789 1.00 0.00 C +ATOM 2488 O SER M 158 34.159 54.183 -4.963 1.00 0.00 O +ATOM 2489 CB SER M 158 36.291 56.501 -4.333 1.00 0.00 C +ATOM 2492 OG SER M 158 36.202 56.848 -5.705 1.00 0.00 O +ATOM 2494 N ALA M 159 33.390 56.226 -5.556 1.00 0.00 N +ATOM 2496 CA ALA M 159 32.659 55.765 -6.736 1.00 0.00 C +ATOM 2498 C ALA M 159 33.715 55.439 -7.799 1.00 0.00 C +ATOM 2499 O ALA M 159 34.786 56.049 -7.768 1.00 0.00 O +ATOM 2500 CB ALA M 159 31.703 56.837 -7.211 1.00 0.00 C +ATOM 2504 N ASP M 160 33.458 54.438 -8.669 1.00 0.00 N +ATOM 2506 CA ASP M 160 34.363 53.877 -9.702 1.00 0.00 C +ATOM 2508 C ASP M 160 35.553 53.093 -9.045 1.00 0.00 C +ATOM 2509 O ASP M 160 36.610 52.896 -9.664 1.00 0.00 O +ATOM 2510 CB ASP M 160 34.837 54.901 -10.786 1.00 0.00 C +ATOM 2513 CG ASP M 160 35.845 55.976 -10.393 1.00 0.00 C +ATOM 2514 OD1 ASP M 160 37.004 55.618 -10.045 1.00 0.00 O +ATOM 2515 OD2 ASP M 160 35.491 57.176 -10.474 1.00 0.00 O +ATOM 2516 N GLU M 161 35.328 52.605 -7.806 1.00 0.00 N +ATOM 2518 CA GLU M 161 36.312 51.817 -7.081 1.00 0.00 C +ATOM 2520 C GLU M 161 35.638 50.552 -6.554 1.00 0.00 C +ATOM 2521 O GLU M 161 35.010 50.551 -5.493 1.00 0.00 O +ATOM 2522 CB GLU M 161 37.000 52.637 -5.973 1.00 0.00 C +ATOM 2525 CG GLU M 161 38.083 53.567 -6.507 1.00 0.00 C +ATOM 2528 CD GLU M 161 39.401 53.555 -5.753 1.00 0.00 C +ATOM 2529 OE1 GLU M 161 39.960 52.457 -5.518 1.00 0.00 O +ATOM 2530 OE2 GLU M 161 39.902 54.660 -5.442 1.00 0.00 O +ATOM 2531 N ILE M 162 35.739 49.481 -7.352 1.00 0.00 N +ATOM 2533 CA ILE M 162 35.167 48.169 -7.053 1.00 0.00 C +ATOM 2535 C ILE M 162 36.291 47.205 -6.559 1.00 0.00 C +ATOM 2536 O ILE M 162 37.461 47.349 -6.955 1.00 0.00 O +ATOM 2537 CB ILE M 162 34.411 47.633 -8.307 1.00 0.00 C +ATOM 2539 CG2 ILE M 162 34.299 46.086 -8.160 1.00 0.00 C +ATOM 2543 CG1 ILE M 162 35.662 48.255 -8.834 1.00 0.00 C +ATOM 2546 CD1 ILE M 162 36.313 47.103 -8.021 1.00 0.00 C +ATOM 2550 N TYR M 163 35.928 46.245 -5.676 1.00 0.00 N +ATOM 2552 CA TYR M 163 36.883 45.289 -5.107 1.00 0.00 C +ATOM 2554 C TYR M 163 36.388 43.858 -5.124 1.00 0.00 C +ATOM 2555 O TYR M 163 35.212 43.581 -4.898 1.00 0.00 O +ATOM 2556 CB TYR M 163 37.261 45.648 -3.658 1.00 0.00 C +ATOM 2559 CG TYR M 163 37.883 47.018 -3.505 1.00 0.00 C +ATOM 2560 CD1 TYR M 163 39.255 47.207 -3.678 1.00 0.00 C +ATOM 2562 CD2 TYR M 163 37.096 48.136 -3.221 1.00 0.00 C +ATOM 2564 CE1 TYR M 163 39.831 48.470 -3.550 1.00 0.00 C +ATOM 2566 CE2 TYR M 163 37.660 49.405 -3.101 1.00 0.00 C +ATOM 2568 CZ TYR M 163 39.029 49.566 -3.262 1.00 0.00 C +ATOM 2569 OH TYR M 163 39.591 50.812 -3.140 1.00 0.00 O +ATOM 2571 N ASP M 164 37.327 42.946 -5.343 1.00 0.00 N +ATOM 2573 CA ASP M 164 37.092 41.516 -5.327 1.00 0.00 C +ATOM 2575 C ASP M 164 38.066 40.850 -4.379 1.00 0.00 C +ATOM 2576 O ASP M 164 39.219 41.280 -4.283 1.00 0.00 O +ATOM 2577 CB ASP M 164 37.261 40.928 -6.726 1.00 0.00 C +ATOM 2580 CG ASP M 164 36.013 40.938 -7.578 1.00 0.00 C +ATOM 2581 OD1 ASP M 164 35.135 40.084 -7.346 1.00 0.00 O +ATOM 2582 OD2 ASP M 164 35.970 41.719 -8.561 1.00 0.00 O +ATOM 2583 N CYS M 165 37.611 39.807 -3.677 1.00 0.00 N +ATOM 2585 CA CYS M 165 38.474 38.993 -2.843 1.00 0.00 C +ATOM 2587 C CYS M 165 38.686 37.695 -3.609 1.00 0.00 C +ATOM 2588 O CYS M 165 37.713 36.990 -3.892 1.00 0.00 O +ATOM 2589 CB CYS M 165 37.876 38.761 -1.456 1.00 0.00 C +ATOM 2592 SG CYS M 165 38.947 37.805 -0.355 1.00 0.00 S +ATOM 2593 N LYS M 166 39.924 37.445 -4.072 1.00 0.00 N +ATOM 2595 CA LYS M 166 40.261 36.227 -4.826 1.00 0.00 C +ATOM 2597 C LYS M 166 40.821 35.158 -3.874 1.00 0.00 C +ATOM 2598 O LYS M 166 41.808 35.406 -3.173 1.00 0.00 O +ATOM 2599 CB LYS M 166 41.240 36.525 -5.972 1.00 0.00 C +ATOM 2602 CG LYS M 166 41.522 35.353 -6.921 1.00 0.00 C +ATOM 2605 CD LYS M 166 42.119 35.890 -8.194 1.00 0.00 C +ATOM 2608 CE LYS M 166 43.247 35.073 -8.764 1.00 0.00 C +ATOM 2611 NZ LYS M 166 43.673 35.624 -10.089 1.00 0.00 N +ATOM 2615 N VAL M 167 40.166 33.977 -3.833 1.00 0.00 N +ATOM 2617 CA VAL M 167 40.552 32.866 -2.964 1.00 0.00 C +ATOM 2619 C VAL M 167 40.800 31.608 -3.816 1.00 0.00 C +ATOM 2620 O VAL M 167 39.928 31.164 -4.565 1.00 0.00 O +ATOM 2621 CB VAL M 167 39.532 32.617 -1.812 1.00 0.00 C +ATOM 2623 CG1 VAL M 167 39.880 31.363 -1.000 1.00 0.00 C +ATOM 2627 CG2 VAL M 167 39.427 33.838 -0.894 1.00 0.00 C +ATOM 2631 N GLU M 168 42.022 31.062 -3.681 1.00 0.00 N +ATOM 2633 CA GLU M 168 42.502 29.849 -4.336 1.00 0.00 C +ATOM 2635 C GLU M 168 42.715 28.762 -3.289 1.00 0.00 C +ATOM 2636 O GLU M 168 43.414 28.977 -2.288 1.00 0.00 O +ATOM 2637 CB GLU M 168 43.796 30.102 -5.128 1.00 0.00 C +ATOM 2640 CG GLU M 168 43.685 31.142 -6.229 1.00 0.00 C +ATOM 2643 CD GLU M 168 44.938 31.980 -6.376 1.00 0.00 C +ATOM 2644 OE1 GLU M 168 45.111 32.940 -5.585 1.00 0.00 O +ATOM 2645 OE2 GLU M 168 45.759 31.657 -7.269 1.00 0.00 O +ATOM 2646 N HIS M 169 42.069 27.604 -3.520 1.00 0.00 N +ATOM 2648 CA HIS M 169 42.085 26.412 -2.670 1.00 0.00 C +ATOM 2650 C HIS M 169 41.864 25.178 -3.551 1.00 0.00 C +ATOM 2651 O HIS M 169 41.161 25.273 -4.554 1.00 0.00 O +ATOM 2652 CB HIS M 169 40.988 26.539 -1.582 1.00 0.00 C +ATOM 2655 CG HIS M 169 41.075 25.548 -0.464 1.00 0.00 C +ATOM 2656 ND1 HIS M 169 40.557 24.276 -0.589 1.00 0.00 N +ATOM 2658 CD2 HIS M 169 41.567 25.697 0.787 1.00 0.00 C +ATOM 2660 CE1 HIS M 169 40.772 23.681 0.571 1.00 0.00 C +ATOM 2662 NE2 HIS M 169 41.381 24.495 1.431 1.00 0.00 N +ATOM 2663 N TRP M 170 42.468 24.028 -3.186 1.00 0.00 N +ATOM 2665 CA TRP M 170 42.329 22.753 -3.913 1.00 0.00 C +ATOM 2667 C TRP M 170 40.906 22.170 -3.827 1.00 0.00 C +ATOM 2668 O TRP M 170 40.534 21.321 -4.637 1.00 0.00 O +ATOM 2669 CB TRP M 170 43.326 21.711 -3.385 1.00 0.00 C +ATOM 2672 CG TRP M 170 44.754 22.160 -3.375 1.00 0.00 C +ATOM 2673 CD1 TRP M 170 45.408 22.860 -4.348 1.00 0.00 C +ATOM 2675 CD2 TRP M 170 45.722 21.878 -2.360 1.00 0.00 C +ATOM 2676 NE1 TRP M 170 46.715 23.063 -3.986 1.00 0.00 N +ATOM 2678 CE2 TRP M 170 46.933 22.480 -2.761 1.00 0.00 C +ATOM 2679 CE3 TRP M 170 45.681 21.183 -1.137 1.00 0.00 C +ATOM 2681 CZ2 TRP M 170 48.092 22.406 -1.982 1.00 0.00 C +ATOM 2683 CZ3 TRP M 170 46.822 21.133 -0.355 1.00 0.00 C +ATOM 2685 CH2 TRP M 170 48.008 21.739 -0.777 1.00 0.00 C +ATOM 2687 N GLY M 171 40.136 22.619 -2.846 1.00 0.00 N +ATOM 2689 CA GLY M 171 38.754 22.210 -2.652 1.00 0.00 C +ATOM 2692 C GLY M 171 37.834 22.821 -3.686 1.00 0.00 C +ATOM 2693 O GLY M 171 36.736 22.302 -3.901 1.00 0.00 O +ATOM 2694 N LEU M 172 38.291 23.927 -4.340 1.00 0.00 N +ATOM 2696 CA LEU M 172 37.595 24.672 -5.400 1.00 0.00 C +ATOM 2698 C LEU M 172 37.961 24.152 -6.801 1.00 0.00 C +ATOM 2699 O LEU M 172 39.069 23.652 -7.032 1.00 0.00 O +ATOM 2700 CB LEU M 172 37.908 26.188 -5.330 1.00 0.00 C +ATOM 2703 CG LEU M 172 37.467 26.977 -4.078 1.00 0.00 C +ATOM 2705 CD1 LEU M 172 38.160 28.317 -4.002 1.00 0.00 C +ATOM 2709 CD2 LEU M 172 35.978 27.196 -4.042 1.00 0.00 C +ATOM 2713 N ASP M 173 37.025 24.310 -7.742 1.00 0.00 N +ATOM 2715 CA ASP M 173 37.206 23.913 -9.139 1.00 0.00 C +ATOM 2717 C ASP M 173 37.794 25.070 -9.953 1.00 0.00 C +ATOM 2718 O ASP M 173 38.264 24.859 -11.076 1.00 0.00 O +ATOM 2719 CB ASP M 173 35.863 23.459 -9.760 1.00 0.00 C +ATOM 2722 CG ASP M 173 35.156 22.319 -9.042 1.00 0.00 C +ATOM 2723 OD1 ASP M 173 35.854 21.379 -8.580 1.00 0.00 O +ATOM 2724 OD2 ASP M 173 33.896 22.343 -8.980 1.00 0.00 O +ATOM 2725 N GLU M 174 37.720 26.297 -9.396 1.00 0.00 N +ATOM 2727 CA GLU M 174 38.189 27.551 -9.988 1.00 0.00 C +ATOM 2729 C GLU M 174 38.338 28.595 -8.868 1.00 0.00 C +ATOM 2730 O GLU M 174 37.625 28.489 -7.861 1.00 0.00 O +ATOM 2731 CB GLU M 174 37.217 28.040 -11.094 1.00 0.00 C +ATOM 2734 CG GLU M 174 37.247 29.155 -12.216 1.00 0.00 C +ATOM 2737 CD GLU M 174 36.856 29.228 -13.744 1.00 0.00 C +ATOM 2738 OE1 GLU M 174 35.672 29.492 -13.586 1.00 0.00 O +ATOM 2739 OE2 GLU M 174 37.430 28.720 -14.786 1.00 0.00 O +ATOM 2740 N PRO M 175 39.246 29.597 -9.009 1.00 0.00 N +ATOM 2741 CA PRO M 175 39.420 30.605 -7.951 1.00 0.00 C +ATOM 2743 C PRO M 175 38.166 31.438 -7.662 1.00 0.00 C +ATOM 2744 O PRO M 175 37.643 32.128 -8.543 1.00 0.00 O +ATOM 2745 CB PRO M 175 40.539 31.497 -8.505 1.00 0.00 C +ATOM 2748 CG PRO M 175 41.239 30.672 -9.486 1.00 0.00 C +ATOM 2751 CD PRO M 175 40.175 29.854 -10.122 1.00 0.00 C +ATOM 2754 N LEU M 176 37.694 31.367 -6.410 1.00 0.00 N +ATOM 2756 CA LEU M 176 36.526 32.085 -5.915 1.00 0.00 C +ATOM 2758 C LEU M 176 36.768 33.583 -5.863 1.00 0.00 C +ATOM 2759 O LEU M 176 37.740 34.050 -5.280 1.00 0.00 O +ATOM 2760 CB LEU M 176 36.150 31.591 -4.512 1.00 0.00 C +ATOM 2763 CG LEU M 176 34.697 31.175 -4.291 1.00 0.00 C +ATOM 2765 CD1 LEU M 176 34.536 30.537 -2.931 1.00 0.00 C +ATOM 2769 CD2 LEU M 176 33.720 32.354 -4.468 1.00 0.00 C +ATOM 2773 N LEU M 177 35.864 34.326 -6.477 1.00 0.00 N +ATOM 2775 CA LEU M 177 35.892 35.777 -6.514 1.00 0.00 C +ATOM 2777 C LEU M 177 34.659 36.309 -5.813 1.00 0.00 C +ATOM 2778 O LEU M 177 33.542 36.140 -6.309 1.00 0.00 O +ATOM 2779 CB LEU M 177 35.979 36.286 -7.969 1.00 0.00 C +ATOM 2782 CG LEU M 177 37.395 36.522 -8.471 1.00 0.00 C +ATOM 2784 CD1 LEU M 177 37.759 35.524 -9.525 1.00 0.00 C +ATOM 2788 CD2 LEU M 177 37.556 37.929 -8.995 1.00 0.00 C +ATOM 2792 N LYS M 178 34.857 36.881 -4.619 1.00 0.00 N +ATOM 2794 CA LYS M 178 33.765 37.472 -3.855 1.00 0.00 C +ATOM 2796 C LYS M 178 33.849 38.981 -4.049 1.00 0.00 C +ATOM 2797 O LYS M 178 34.818 39.621 -3.634 1.00 0.00 O +ATOM 2798 CB LYS M 178 33.792 37.044 -2.392 1.00 0.00 C +ATOM 2801 CG LYS M 178 33.074 35.816 -1.828 1.00 0.00 C +ATOM 2804 CD LYS M 178 31.980 34.925 -2.354 1.00 0.00 C +ATOM 2807 CE LYS M 178 31.179 34.087 -1.312 1.00 0.00 C +ATOM 2810 NZ LYS M 178 31.485 33.443 -0.008 1.00 0.00 N +ATOM 2814 N HIS M 179 32.873 39.517 -4.792 1.00 0.00 N +ATOM 2816 CA HIS M 179 32.771 40.924 -5.170 1.00 0.00 C +ATOM 2818 C HIS M 179 32.235 41.806 -4.034 1.00 0.00 C +ATOM 2819 O HIS M 179 31.527 41.335 -3.133 1.00 0.00 O +ATOM 2820 CB HIS M 179 31.881 41.057 -6.414 1.00 0.00 C +ATOM 2823 CG HIS M 179 31.946 42.398 -7.084 1.00 0.00 C +ATOM 2824 ND1 HIS M 179 32.963 42.714 -7.966 1.00 0.00 N +ATOM 2826 CD2 HIS M 179 31.090 43.448 -7.011 1.00 0.00 C +ATOM 2828 CE1 HIS M 179 32.704 43.943 -8.392 1.00 0.00 C +ATOM 2830 NE2 HIS M 179 31.590 44.428 -7.840 1.00 0.00 N +ATOM 2831 N TRP M 180 32.620 43.097 -4.087 1.00 0.00 N +ATOM 2833 CA TRP M 180 32.231 44.151 -3.161 1.00 0.00 C +ATOM 2835 C TRP M 180 32.373 45.514 -3.816 1.00 0.00 C +ATOM 2836 O TRP M 180 33.427 45.862 -4.346 1.00 0.00 O +ATOM 2837 CB TRP M 180 33.048 44.103 -1.859 1.00 0.00 C +ATOM 2840 CG TRP M 180 32.489 44.947 -0.752 1.00 0.00 C +ATOM 2841 CD1 TRP M 180 31.725 44.516 0.289 1.00 0.00 C +ATOM 2843 CD2 TRP M 180 32.677 46.361 -0.554 1.00 0.00 C +ATOM 2844 NE1 TRP M 180 31.439 45.561 1.133 1.00 0.00 N +ATOM 2846 CE2 TRP M 180 32.009 46.706 0.641 1.00 0.00 C +ATOM 2847 CE3 TRP M 180 33.403 47.360 -1.234 1.00 0.00 C +ATOM 2849 CZ2 TRP M 180 32.002 48.013 1.151 1.00 0.00 C +ATOM 2851 CZ3 TRP M 180 33.383 48.660 -0.735 1.00 0.00 C +ATOM 2853 CH2 TRP M 180 32.686 48.974 0.442 1.00 0.00 C +ATOM 2855 N GLU M 181 31.296 46.295 -3.742 1.00 0.00 N +ATOM 2857 CA GLU M 181 31.242 47.676 -4.199 1.00 0.00 C +ATOM 2859 C GLU M 181 30.311 48.472 -3.241 1.00 0.00 C +ATOM 2860 O GLU M 181 29.428 47.877 -2.603 1.00 0.00 O +ATOM 2861 CB GLU M 181 30.867 47.811 -5.699 1.00 0.00 C +ATOM 2864 CG GLU M 181 29.599 47.139 -6.196 1.00 0.00 C +ATOM 2867 CD GLU M 181 29.407 47.271 -7.702 1.00 0.00 C +ATOM 2868 OE1 GLU M 181 29.192 48.406 -8.191 1.00 0.00 O +ATOM 2869 OE2 GLU M 181 29.468 46.233 -8.397 1.00 0.00 O +ATOM 2870 N PRO M 182 30.572 49.786 -3.036 1.00 0.00 N +ATOM 2871 CA PRO M 182 29.725 50.570 -2.124 1.00 0.00 C +ATOM 2873 C PRO M 182 28.615 51.329 -2.875 1.00 0.00 C +ATOM 2874 O PRO M 182 27.435 51.270 -2.530 1.00 0.00 O +ATOM 2875 CB PRO M 182 30.729 51.537 -1.498 1.00 0.00 C +ATOM 2878 CG PRO M 182 31.912 51.599 -2.497 1.00 0.00 C +ATOM 2881 CD PRO M 182 31.632 50.636 -3.614 1.00 0.00 C +ATOM 2884 OXT PRO M 182 28.547 51.388 -4.104 1.00 0.00 O +ATOM 2886 N ASP N 1 43.134 16.237 -9.918 1.00 0.00 N +ATOM 2890 CA ASP N 1 44.421 16.918 -10.007 1.00 0.00 C +ATOM 2892 C ASP N 1 44.561 17.915 -8.851 1.00 0.00 C +ATOM 2893 O ASP N 1 44.059 19.042 -8.928 1.00 0.00 O +ATOM 2894 CB ASP N 1 44.589 17.606 -11.378 1.00 0.00 C +ATOM 2897 CG ASP N 1 43.378 18.320 -11.915 1.00 0.00 C +ATOM 2898 OD1 ASP N 1 42.151 18.271 -12.023 1.00 0.00 O +ATOM 2899 OD2 ASP N 1 43.487 18.640 -10.821 1.00 0.00 O +ATOM 2900 N SER N 2 45.213 17.464 -7.758 1.00 0.00 N +ATOM 2902 CA SER N 2 45.473 18.219 -6.528 1.00 0.00 C +ATOM 2904 C SER N 2 46.629 17.569 -5.743 1.00 0.00 C +ATOM 2905 O SER N 2 46.700 16.336 -5.723 1.00 0.00 O +ATOM 2906 CB SER N 2 44.214 18.286 -5.660 1.00 0.00 C +ATOM 2909 OG SER N 2 44.490 18.553 -4.291 1.00 0.00 O +ATOM 2911 N PRO N 3 47.505 18.356 -5.054 1.00 0.00 N +ATOM 2912 CA PRO N 3 48.604 17.742 -4.276 1.00 0.00 C +ATOM 2914 C PRO N 3 48.130 16.967 -3.047 1.00 0.00 C +ATOM 2915 O PRO N 3 47.116 17.319 -2.441 1.00 0.00 O +ATOM 2916 CB PRO N 3 49.452 18.942 -3.830 1.00 0.00 C +ATOM 2919 CG PRO N 3 49.006 20.084 -4.657 1.00 0.00 C +ATOM 2922 CD PRO N 3 47.568 19.828 -4.986 1.00 0.00 C +ATOM 2925 N GLU N 4 48.889 15.926 -2.671 1.00 0.00 N +ATOM 2927 CA GLU N 4 48.623 15.091 -1.499 1.00 0.00 C +ATOM 2929 C GLU N 4 49.130 15.812 -0.241 1.00 0.00 C +ATOM 2930 O GLU N 4 50.260 16.311 -0.235 1.00 0.00 O +ATOM 2931 CB GLU N 4 49.311 13.722 -1.677 1.00 0.00 C +ATOM 2934 CG GLU N 4 48.836 12.639 -0.728 1.00 0.00 C +ATOM 2937 CD GLU N 4 49.082 11.218 -1.207 1.00 0.00 C +ATOM 2938 OE1 GLU N 4 50.193 10.695 -0.961 1.00 0.00 O +ATOM 2939 OE2 GLU N 4 48.160 10.617 -1.808 1.00 0.00 O +ATOM 2940 N ASP N 5 48.311 15.879 0.821 1.00 0.00 N +ATOM 2942 CA ASP N 5 48.740 16.550 2.054 1.00 0.00 C +ATOM 2944 C ASP N 5 48.327 15.766 3.277 1.00 0.00 C +ATOM 2945 O ASP N 5 47.179 15.359 3.417 1.00 0.00 O +ATOM 2946 CB ASP N 5 48.188 17.990 2.130 1.00 0.00 C +ATOM 2949 CG ASP N 5 48.784 18.906 3.208 1.00 0.00 C +ATOM 2950 OD1 ASP N 5 49.867 18.577 3.747 1.00 0.00 O +ATOM 2951 OD2 ASP N 5 48.192 19.984 3.471 1.00 0.00 O +ATOM 2952 N PHE N 6 49.283 15.574 4.174 1.00 0.00 N +ATOM 2954 CA PHE N 6 49.101 14.900 5.453 1.00 0.00 C +ATOM 2956 C PHE N 6 49.253 15.944 6.525 1.00 0.00 C +ATOM 2957 O PHE N 6 50.313 16.567 6.633 1.00 0.00 O +ATOM 2958 CB PHE N 6 50.094 13.751 5.603 1.00 0.00 C +ATOM 2961 CG PHE N 6 50.030 12.746 4.480 1.00 0.00 C +ATOM 2962 CD1 PHE N 6 49.133 11.687 4.525 1.00 0.00 C +ATOM 2964 CD2 PHE N 6 50.872 12.852 3.382 1.00 0.00 C +ATOM 2966 CE1 PHE N 6 49.100 10.741 3.514 1.00 0.00 C +ATOM 2968 CE2 PHE N 6 50.826 11.907 2.362 1.00 0.00 C +ATOM 2970 CZ PHE N 6 49.942 10.859 2.437 1.00 0.00 C +ATOM 2972 N VAL N 7 48.146 16.199 7.250 1.00 0.00 N +ATOM 2974 CA VAL N 7 48.022 17.247 8.262 1.00 0.00 C +ATOM 2976 C VAL N 7 47.955 16.658 9.703 1.00 0.00 C +ATOM 2977 O VAL N 7 47.238 15.691 9.952 1.00 0.00 O +ATOM 2978 CB VAL N 7 46.768 18.133 7.947 1.00 0.00 C +ATOM 2980 CG1 VAL N 7 46.664 19.325 8.891 1.00 0.00 C +ATOM 2984 CG2 VAL N 7 46.758 18.611 6.503 1.00 0.00 C +ATOM 2988 N TYR N 8 48.694 17.274 10.635 1.00 0.00 N +ATOM 2990 CA TYR N 8 48.670 16.924 12.050 1.00 0.00 C +ATOM 2992 C TYR N 8 48.398 18.189 12.870 1.00 0.00 C +ATOM 2993 O TYR N 8 49.032 19.221 12.641 1.00 0.00 O +ATOM 2994 CB TYR N 8 49.967 16.232 12.510 1.00 0.00 C +ATOM 2997 CG TYR N 8 49.858 15.517 13.848 1.00 0.00 C +ATOM 2998 CD1 TYR N 8 49.890 16.227 15.047 1.00 0.00 C +ATOM 3000 CD2 TYR N 8 49.823 14.125 13.917 1.00 0.00 C +ATOM 3002 CE1 TYR N 8 49.804 15.574 16.279 1.00 0.00 C +ATOM 3004 CE2 TYR N 8 49.748 13.462 15.144 1.00 0.00 C +ATOM 3006 CZ TYR N 8 49.741 14.189 16.319 1.00 0.00 C +ATOM 3007 OH TYR N 8 49.678 13.524 17.512 1.00 0.00 O +ATOM 3009 N GLN N 9 47.444 18.101 13.815 1.00 0.00 N +ATOM 3011 CA GLN N 9 47.078 19.184 14.720 1.00 0.00 C +ATOM 3013 C GLN N 9 47.147 18.732 16.181 1.00 0.00 C +ATOM 3014 O GLN N 9 46.572 17.696 16.519 1.00 0.00 O +ATOM 3015 CB GLN N 9 45.636 19.683 14.431 1.00 0.00 C +ATOM 3018 CG GLN N 9 45.310 20.017 12.979 1.00 0.00 C +ATOM 3021 CD GLN N 9 43.882 20.487 12.838 1.00 0.00 C +ATOM 3022 OE1 GLN N 9 43.413 21.392 13.563 1.00 0.00 O +ATOM 3023 NE2 GLN N 9 43.181 19.919 11.847 1.00 0.00 N +ATOM 3026 N PHE N 10 47.824 19.498 17.041 1.00 0.00 N +ATOM 3028 CA PHE N 10 47.814 19.293 18.493 1.00 0.00 C +ATOM 3030 C PHE N 10 47.137 20.530 19.113 1.00 0.00 C +ATOM 3031 O PHE N 10 47.604 21.646 18.899 1.00 0.00 O +ATOM 3032 CB PHE N 10 49.197 19.010 19.124 1.00 0.00 C +ATOM 3035 CG PHE N 10 49.122 19.028 20.646 1.00 0.00 C +ATOM 3036 CD1 PHE N 10 48.456 18.017 21.343 1.00 0.00 C +ATOM 3038 CD2 PHE N 10 49.619 20.112 21.374 1.00 0.00 C +ATOM 3040 CE1 PHE N 10 48.318 18.080 22.735 1.00 0.00 C +ATOM 3042 CE2 PHE N 10 49.475 20.166 22.766 1.00 0.00 C +ATOM 3044 CZ PHE N 10 48.829 19.150 23.431 1.00 0.00 C +ATOM 3046 N LYS N 11 46.019 20.332 19.827 1.00 0.00 N +ATOM 3048 CA LYS N 11 45.247 21.424 20.408 1.00 0.00 C +ATOM 3050 C LYS N 11 45.143 21.270 21.910 1.00 0.00 C +ATOM 3051 O LYS N 11 44.536 20.311 22.378 1.00 0.00 O +ATOM 3052 CB LYS N 11 43.837 21.466 19.793 1.00 0.00 C +ATOM 3055 CG LYS N 11 43.761 21.846 18.304 1.00 0.00 C +ATOM 3058 CD LYS N 11 42.286 21.789 17.840 1.00 0.00 C +ATOM 3061 CE LYS N 11 42.028 22.290 16.450 1.00 0.00 C +ATOM 3064 NZ LYS N 11 40.573 22.372 16.185 1.00 0.00 N +ATOM 3068 N GLY N 12 45.737 22.194 22.653 1.00 0.00 N +ATOM 3070 CA GLY N 12 45.683 22.199 24.112 1.00 0.00 C +ATOM 3073 C GLY N 12 44.694 23.253 24.557 1.00 0.00 C +ATOM 3074 O GLY N 12 45.019 24.446 24.534 1.00 0.00 O +ATOM 3075 N MET N 13 43.455 22.830 24.914 1.00 0.00 N +ATOM 3077 CA MET N 13 42.370 23.748 25.281 1.00 0.00 C +ATOM 3079 C MET N 13 41.989 23.776 26.742 1.00 0.00 C +ATOM 3080 O MET N 13 42.042 22.755 27.439 1.00 0.00 O +ATOM 3081 CB MET N 13 41.140 23.429 24.475 1.00 0.00 C +ATOM 3084 CG MET N 13 41.161 24.122 23.165 1.00 0.00 C +ATOM 3087 SD MET N 13 40.471 23.098 21.909 1.00 0.00 S +ATOM 3088 CE MET N 13 38.893 23.833 21.784 1.00 0.00 C +ATOM 3092 N CYS N 14 41.587 24.985 27.188 1.00 0.00 N +ATOM 3094 CA CYS N 14 41.151 25.304 28.561 1.00 0.00 C +ATOM 3096 C CYS N 14 39.751 25.863 28.511 1.00 0.00 C +ATOM 3097 O CYS N 14 39.471 26.711 27.664 1.00 0.00 O +ATOM 3098 CB CYS N 14 42.099 26.298 29.227 1.00 0.00 C +ATOM 3101 SG CYS N 14 43.803 25.712 29.453 1.00 0.00 S +ATOM 3102 N TYR N 15 38.889 25.431 29.435 1.00 0.00 N +ATOM 3104 CA TYR N 15 37.497 25.889 29.551 1.00 0.00 C +ATOM 3106 C TYR N 15 37.279 26.481 30.954 1.00 0.00 C +ATOM 3107 O TYR N 15 37.399 25.761 31.953 1.00 0.00 O +ATOM 3108 CB TYR N 15 36.517 24.726 29.256 1.00 0.00 C +ATOM 3111 CG TYR N 15 36.762 24.054 27.923 1.00 0.00 C +ATOM 3112 CD1 TYR N 15 36.221 24.571 26.750 1.00 0.00 C +ATOM 3114 CD2 TYR N 15 37.553 22.912 27.830 1.00 0.00 C +ATOM 3116 CE1 TYR N 15 36.479 23.982 25.512 1.00 0.00 C +ATOM 3118 CE2 TYR N 15 37.819 22.318 26.600 1.00 0.00 C +ATOM 3120 CZ TYR N 15 37.289 22.863 25.441 1.00 0.00 C +ATOM 3121 OH TYR N 15 37.516 22.265 24.228 1.00 0.00 O +ATOM 3123 N PHE N 16 36.996 27.801 31.030 1.00 0.00 N +ATOM 3125 CA PHE N 16 36.817 28.496 32.315 1.00 0.00 C +ATOM 3127 C PHE N 16 35.370 28.910 32.557 1.00 0.00 C +ATOM 3128 O PHE N 16 34.741 29.519 31.687 1.00 0.00 O +ATOM 3129 CB PHE N 16 37.714 29.735 32.387 1.00 0.00 C +ATOM 3132 CG PHE N 16 39.155 29.518 32.001 1.00 0.00 C +ATOM 3133 CD1 PHE N 16 40.075 29.059 32.932 1.00 0.00 C +ATOM 3135 CD2 PHE N 16 39.587 29.762 30.697 1.00 0.00 C +ATOM 3137 CE1 PHE N 16 41.399 28.852 32.576 1.00 0.00 C +ATOM 3139 CE2 PHE N 16 40.909 29.538 30.332 1.00 0.00 C +ATOM 3141 CZ PHE N 16 41.809 29.090 31.278 1.00 0.00 C +ATOM 3143 N THR N 17 34.845 28.594 33.746 1.00 0.00 N +ATOM 3145 CA THR N 17 33.463 28.901 34.113 1.00 0.00 C +ATOM 3147 C THR N 17 33.417 29.367 35.546 1.00 0.00 C +ATOM 3148 O THR N 17 34.098 28.787 36.384 1.00 0.00 O +ATOM 3149 CB THR N 17 32.555 27.679 33.878 1.00 0.00 C +ATOM 3151 OG1 THR N 17 32.891 27.070 32.621 1.00 0.00 O +ATOM 3153 CG2 THR N 17 31.098 28.052 33.854 1.00 0.00 C +ATOM 3157 N ASN N 18 32.621 30.425 35.826 1.00 0.00 N +ATOM 3159 CA ASN N 18 32.406 31.028 37.151 1.00 0.00 C +ATOM 3161 C ASN N 18 33.753 31.426 37.798 1.00 0.00 C +ATOM 3162 O ASN N 18 34.144 30.888 38.834 1.00 0.00 O +ATOM 3163 CB ASN N 18 31.579 30.086 38.063 1.00 0.00 C +ATOM 3166 CG ASN N 18 31.270 30.620 39.434 1.00 0.00 C +ATOM 3167 OD1 ASN N 18 31.211 31.832 39.642 1.00 0.00 O +ATOM 3168 ND2 ASN N 18 31.077 29.706 40.385 1.00 0.00 N +ATOM 3171 N GLY N 19 34.458 32.346 37.146 1.00 0.00 N +ATOM 3173 CA GLY N 19 35.756 32.838 37.590 1.00 0.00 C +ATOM 3176 C GLY N 19 36.826 31.776 37.537 1.00 0.00 C +ATOM 3177 O GLY N 19 37.035 31.130 36.500 1.00 0.00 O +ATOM 3178 N THR N 20 37.474 31.559 38.689 1.00 0.00 N +ATOM 3180 CA THR N 20 38.557 30.574 38.844 1.00 0.00 C +ATOM 3182 C THR N 20 38.049 29.230 39.451 1.00 0.00 C +ATOM 3183 O THR N 20 38.844 28.282 39.569 1.00 0.00 O +ATOM 3184 CB THR N 20 39.701 31.193 39.674 1.00 0.00 C +ATOM 3186 OG1 THR N 20 39.157 32.064 40.670 1.00 0.00 O +ATOM 3188 CG2 THR N 20 40.674 31.990 38.807 1.00 0.00 C +ATOM 3192 N GLU N 21 36.718 29.151 39.782 1.00 0.00 N +ATOM 3194 CA GLU N 21 36.045 27.986 40.394 1.00 0.00 C +ATOM 3196 C GLU N 21 36.119 26.732 39.506 1.00 0.00 C +ATOM 3197 O GLU N 21 36.661 25.720 39.942 1.00 0.00 O +ATOM 3198 CB GLU N 21 34.568 28.302 40.743 1.00 0.00 C +ATOM 3201 CG GLU N 21 33.767 27.131 41.315 1.00 0.00 C +ATOM 3204 CD GLU N 21 32.461 26.730 40.635 1.00 0.00 C +ATOM 3205 OE1 GLU N 21 32.176 27.212 39.512 1.00 0.00 O +ATOM 3206 OE2 GLU N 21 31.720 25.913 41.231 1.00 0.00 O +ATOM 3207 N ARG N 22 35.561 26.793 38.293 1.00 0.00 N +ATOM 3209 CA ARG N 22 35.519 25.655 37.393 1.00 0.00 C +ATOM 3211 C ARG N 22 36.542 25.832 36.275 1.00 0.00 C +ATOM 3212 O ARG N 22 36.564 26.863 35.597 1.00 0.00 O +ATOM 3213 CB ARG N 22 34.092 25.490 36.848 1.00 0.00 C +ATOM 3216 CG ARG N 22 33.920 24.428 35.780 1.00 0.00 C +ATOM 3219 CD ARG N 22 33.480 23.107 36.367 1.00 0.00 C +ATOM 3222 NE ARG N 22 33.381 22.079 35.333 1.00 0.00 N +ATOM 3224 CZ ARG N 22 34.368 21.258 34.998 1.00 0.00 C +ATOM 3225 NH1 ARG N 22 35.546 21.334 35.614 1.00 0.00 N +ATOM 3228 NH2 ARG N 22 34.187 20.349 34.049 1.00 0.00 N +ATOM 3231 N VAL N 23 37.432 24.828 36.131 1.00 0.00 N +ATOM 3233 CA VAL N 23 38.505 24.754 35.130 1.00 0.00 C +ATOM 3235 C VAL N 23 38.599 23.310 34.636 1.00 0.00 C +ATOM 3236 O VAL N 23 38.684 22.371 35.431 1.00 0.00 O +ATOM 3237 CB VAL N 23 39.888 25.278 35.615 1.00 0.00 C +ATOM 3239 CG1 VAL N 23 40.854 25.389 34.448 1.00 0.00 C +ATOM 3243 CG2 VAL N 23 39.777 26.632 36.314 1.00 0.00 C +ATOM 3247 N ARG N 24 38.558 23.149 33.312 1.00 0.00 N +ATOM 3249 CA ARG N 24 38.622 21.860 32.631 1.00 0.00 C +ATOM 3251 C ARG N 24 39.548 21.992 31.429 1.00 0.00 C +ATOM 3252 O ARG N 24 39.404 22.943 30.673 1.00 0.00 O +ATOM 3253 CB ARG N 24 37.206 21.415 32.202 1.00 0.00 C +ATOM 3256 CG ARG N 24 37.133 20.065 31.502 1.00 0.00 C +ATOM 3259 CD ARG N 24 35.765 19.900 30.898 1.00 0.00 C +ATOM 3262 NE ARG N 24 35.572 18.585 30.292 1.00 0.00 N +ATOM 3264 CZ ARG N 24 34.413 18.152 29.804 1.00 0.00 C +ATOM 3265 NH1 ARG N 24 33.336 18.927 29.845 1.00 0.00 N +ATOM 3268 NH2 ARG N 24 34.321 16.939 29.276 1.00 0.00 N +ATOM 3271 N LEU N 25 40.528 21.091 31.296 1.00 0.00 N +ATOM 3273 CA LEU N 25 41.446 21.078 30.169 1.00 0.00 C +ATOM 3275 C LEU N 25 41.137 19.886 29.267 1.00 0.00 C +ATOM 3276 O LEU N 25 40.682 18.832 29.735 1.00 0.00 O +ATOM 3277 CB LEU N 25 42.926 21.079 30.609 1.00 0.00 C +ATOM 3280 CG LEU N 25 43.565 19.770 31.092 1.00 0.00 C +ATOM 3282 CD1 LEU N 25 44.333 19.063 29.970 1.00 0.00 C +ATOM 3286 CD2 LEU N 25 44.489 20.024 32.235 1.00 0.00 C +ATOM 3290 N VAL N 26 41.357 20.081 27.963 1.00 0.00 N +ATOM 3292 CA VAL N 26 41.181 19.053 26.921 1.00 0.00 C +ATOM 3294 C VAL N 26 42.331 19.214 25.941 1.00 0.00 C +ATOM 3295 O VAL N 26 42.472 20.298 25.361 1.00 0.00 O +ATOM 3296 CB VAL N 26 39.802 19.057 26.189 1.00 0.00 C +ATOM 3298 CG1 VAL N 26 39.677 17.860 25.258 1.00 0.00 C +ATOM 3302 CG2 VAL N 26 38.629 19.087 27.161 1.00 0.00 C +ATOM 3306 N THR N 27 43.180 18.167 25.797 1.00 0.00 N +ATOM 3308 CA THR N 27 44.269 18.155 24.807 1.00 0.00 C +ATOM 3310 C THR N 27 43.807 17.202 23.688 1.00 0.00 C +ATOM 3311 O THR N 27 43.425 16.070 23.979 1.00 0.00 O +ATOM 3312 CB THR N 27 45.662 17.833 25.394 1.00 0.00 C +ATOM 3314 OG1 THR N 27 45.842 16.431 25.646 1.00 0.00 O +ATOM 3316 CG2 THR N 27 45.992 18.663 26.601 1.00 0.00 C +ATOM 3320 N ARG N 28 43.798 17.680 22.429 1.00 0.00 N +ATOM 3322 CA ARG N 28 43.329 16.931 21.271 1.00 0.00 C +ATOM 3324 C ARG N 28 44.448 16.639 20.326 1.00 0.00 C +ATOM 3325 O ARG N 28 45.205 17.549 19.983 1.00 0.00 O +ATOM 3326 CB ARG N 28 42.240 17.716 20.552 1.00 0.00 C +ATOM 3329 CG ARG N 28 41.090 18.043 21.491 1.00 0.00 C +ATOM 3332 CD ARG N 28 40.103 19.020 20.917 1.00 0.00 C +ATOM 3335 NE ARG N 28 39.180 19.510 21.937 1.00 0.00 N +ATOM 3337 CZ ARG N 28 38.053 18.902 22.296 1.00 0.00 C +ATOM 3338 NH1 ARG N 28 37.710 17.739 21.748 1.00 0.00 N +ATOM 3341 NH2 ARG N 28 37.271 19.441 23.226 1.00 0.00 N +ATOM 3344 N TYR N 29 44.568 15.351 19.918 1.00 0.00 N +ATOM 3346 CA TYR N 29 45.554 14.876 18.948 1.00 0.00 C +ATOM 3348 C TYR N 29 44.778 14.545 17.696 1.00 0.00 C +ATOM 3349 O TYR N 29 43.904 13.670 17.722 1.00 0.00 O +ATOM 3350 CB TYR N 29 46.364 13.699 19.497 1.00 0.00 C +ATOM 3353 CG TYR N 29 47.162 14.088 20.718 1.00 0.00 C +ATOM 3354 CD1 TYR N 29 46.541 14.273 21.952 1.00 0.00 C +ATOM 3356 CD2 TYR N 29 48.538 14.271 20.647 1.00 0.00 C +ATOM 3358 CE1 TYR N 29 47.257 14.695 23.068 1.00 0.00 C +ATOM 3360 CE2 TYR N 29 49.273 14.662 21.770 1.00 0.00 C +ATOM 3362 CZ TYR N 29 48.626 14.864 22.980 1.00 0.00 C +ATOM 3363 OH TYR N 29 49.317 15.235 24.104 1.00 0.00 O +ATOM 3365 N ILE N 30 45.010 15.338 16.633 1.00 0.00 N +ATOM 3367 CA ILE N 30 44.238 15.255 15.390 1.00 0.00 C +ATOM 3369 C ILE N 30 45.108 14.929 14.189 1.00 0.00 C +ATOM 3370 O ILE N 30 46.093 15.623 13.931 1.00 0.00 O +ATOM 3371 CB ILE N 30 43.456 16.594 15.155 1.00 0.00 C +ATOM 3373 CG1 ILE N 30 42.476 16.903 16.294 1.00 0.00 C +ATOM 3376 CG2 ILE N 30 42.735 16.623 13.830 1.00 0.00 C +ATOM 3380 CD1 ILE N 30 42.799 18.166 17.002 1.00 0.00 C +ATOM 3384 N TYR N 31 44.696 13.878 13.442 1.00 0.00 N +ATOM 3386 CA TYR N 31 45.273 13.432 12.166 1.00 0.00 C +ATOM 3388 C TYR N 31 44.261 13.776 11.076 1.00 0.00 C +ATOM 3389 O TYR N 31 43.165 13.217 11.053 1.00 0.00 O +ATOM 3390 CB TYR N 31 45.646 11.944 12.159 1.00 0.00 C +ATOM 3393 CG TYR N 31 46.303 11.547 10.858 1.00 0.00 C +ATOM 3394 CD1 TYR N 31 47.547 12.057 10.499 1.00 0.00 C +ATOM 3396 CD2 TYR N 31 45.671 10.682 9.972 1.00 0.00 C +ATOM 3398 CE1 TYR N 31 48.143 11.723 9.284 1.00 0.00 C +ATOM 3400 CE2 TYR N 31 46.252 10.348 8.749 1.00 0.00 C +ATOM 3402 CZ TYR N 31 47.493 10.865 8.411 1.00 0.00 C +ATOM 3403 OH TYR N 31 48.091 10.519 7.221 1.00 0.00 O +ATOM 3405 N ASN N 32 44.620 14.767 10.230 1.00 0.00 N +ATOM 3407 CA ASN N 32 43.800 15.446 9.217 1.00 0.00 C +ATOM 3409 C ASN N 32 42.698 16.223 9.977 1.00 0.00 C +ATOM 3410 O ASN N 32 43.022 17.219 10.654 1.00 0.00 O +ATOM 3411 CB ASN N 32 43.285 14.505 8.142 1.00 0.00 C +ATOM 3414 CG ASN N 32 44.412 13.982 7.297 1.00 0.00 C +ATOM 3415 OD1 ASN N 32 45.328 14.720 6.913 1.00 0.00 O +ATOM 3416 ND2 ASN N 32 44.400 12.685 7.029 1.00 0.00 N +ATOM 3419 N ARG N 33 41.445 15.745 9.939 1.00 0.00 N +ATOM 3421 CA ARG N 33 40.328 16.356 10.667 1.00 0.00 C +ATOM 3423 C ARG N 33 39.778 15.362 11.707 1.00 0.00 C +ATOM 3424 O ARG N 33 38.775 15.640 12.379 1.00 0.00 O +ATOM 3425 CB ARG N 33 39.228 16.813 9.693 1.00 0.00 C +ATOM 3428 CG ARG N 33 39.433 18.233 9.170 1.00 0.00 C +ATOM 3431 CD ARG N 33 38.308 18.734 8.276 1.00 0.00 C +ATOM 3434 NE ARG N 33 37.071 18.937 9.027 1.00 0.00 N +ATOM 3436 CZ ARG N 33 35.973 19.500 8.534 1.00 0.00 C +ATOM 3437 NH1 ARG N 33 34.890 19.623 9.286 1.00 0.00 N +ATOM 3440 NH2 ARG N 33 35.952 19.952 7.290 1.00 0.00 N +ATOM 3443 N GLU N 34 40.460 14.210 11.852 1.00 0.00 N +ATOM 3445 CA GLU N 34 40.070 13.129 12.750 1.00 0.00 C +ATOM 3447 C GLU N 34 40.803 13.205 14.089 1.00 0.00 C +ATOM 3448 O GLU N 34 42.013 12.967 14.148 1.00 0.00 O +ATOM 3449 CB GLU N 34 40.350 11.781 12.068 1.00 0.00 C +ATOM 3452 CG GLU N 34 39.850 10.560 12.818 1.00 0.00 C +ATOM 3455 CD GLU N 34 40.418 9.256 12.298 1.00 0.00 C +ATOM 3456 OE1 GLU N 34 40.363 9.017 11.070 1.00 0.00 O +ATOM 3457 OE2 GLU N 34 40.911 8.462 13.128 1.00 0.00 O +ATOM 3458 N GLU N 35 40.063 13.512 15.166 1.00 0.00 N +ATOM 3460 CA GLU N 35 40.625 13.509 16.517 1.00 0.00 C +ATOM 3462 C GLU N 35 40.736 12.027 16.893 1.00 0.00 C +ATOM 3463 O GLU N 35 39.704 11.339 16.915 1.00 0.00 O +ATOM 3464 CB GLU N 35 39.734 14.329 17.473 1.00 0.00 C +ATOM 3467 CG GLU N 35 40.129 14.310 18.937 1.00 0.00 C +ATOM 3470 CD GLU N 35 39.244 15.142 19.850 1.00 0.00 C +ATOM 3471 OE1 GLU N 35 38.696 16.166 19.379 1.00 0.00 O +ATOM 3472 OE2 GLU N 35 39.124 14.789 21.047 1.00 0.00 O +ATOM 3473 N TYR N 36 41.984 11.505 17.032 1.00 0.00 N +ATOM 3475 CA TYR N 36 42.186 10.077 17.300 1.00 0.00 C +ATOM 3477 C TYR N 36 42.445 9.782 18.788 1.00 0.00 C +ATOM 3478 O TYR N 36 42.128 8.673 19.226 1.00 0.00 O +ATOM 3479 CB TYR N 36 43.291 9.472 16.406 1.00 0.00 C +ATOM 3482 CG TYR N 36 44.693 9.977 16.672 1.00 0.00 C +ATOM 3483 CD1 TYR N 36 45.165 11.133 16.062 1.00 0.00 C +ATOM 3485 CD2 TYR N 36 45.575 9.255 17.475 1.00 0.00 C +ATOM 3487 CE1 TYR N 36 46.459 11.597 16.300 1.00 0.00 C +ATOM 3489 CE2 TYR N 36 46.878 9.694 17.697 1.00 0.00 C +ATOM 3491 CZ TYR N 36 47.311 10.874 17.118 1.00 0.00 C +ATOM 3492 OH TYR N 36 48.587 11.333 17.332 1.00 0.00 O +ATOM 3494 N ALA N 37 42.990 10.760 19.554 1.00 0.00 N +ATOM 3496 CA ALA N 37 43.276 10.644 20.999 1.00 0.00 C +ATOM 3498 C ALA N 37 43.077 11.968 21.698 1.00 0.00 C +ATOM 3499 O ALA N 37 43.225 13.027 21.074 1.00 0.00 O +ATOM 3500 CB ALA N 37 44.698 10.154 21.238 1.00 0.00 C +ATOM 3504 N ARG N 38 42.761 11.909 23.014 1.00 0.00 N +ATOM 3506 CA ARG N 38 42.537 13.097 23.844 1.00 0.00 C +ATOM 3508 C ARG N 38 42.709 12.836 25.344 1.00 0.00 C +ATOM 3509 O ARG N 38 42.650 11.701 25.804 1.00 0.00 O +ATOM 3510 CB ARG N 38 41.139 13.732 23.581 1.00 0.00 C +ATOM 3513 CG ARG N 38 39.931 12.988 24.152 1.00 0.00 C +ATOM 3516 CD ARG N 38 38.773 13.940 24.449 1.00 0.00 C +ATOM 3519 NE ARG N 38 37.912 14.185 23.290 1.00 0.00 N +ATOM 3521 CZ ARG N 38 36.889 13.412 22.942 1.00 0.00 C +ATOM 3522 NH1 ARG N 38 36.593 12.331 23.653 1.00 0.00 N +ATOM 3525 NH2 ARG N 38 36.165 13.704 21.872 1.00 0.00 N +ATOM 3528 N PHE N 39 42.923 13.926 26.098 1.00 0.00 N +ATOM 3530 CA PHE N 39 42.991 13.930 27.544 1.00 0.00 C +ATOM 3532 C PHE N 39 42.007 14.986 28.081 1.00 0.00 C +ATOM 3533 O PHE N 39 42.146 16.166 27.768 1.00 0.00 O +ATOM 3534 CB PHE N 39 44.423 14.175 28.050 1.00 0.00 C +ATOM 3537 CG PHE N 39 44.524 14.196 29.567 1.00 0.00 C +ATOM 3538 CD1 PHE N 39 44.200 15.345 30.290 1.00 0.00 C +ATOM 3540 CD2 PHE N 39 44.931 13.071 30.267 1.00 0.00 C +ATOM 3542 CE1 PHE N 39 44.275 15.361 31.679 1.00 0.00 C +ATOM 3544 CE2 PHE N 39 45.023 13.093 31.657 1.00 0.00 C +ATOM 3546 CZ PHE N 39 44.681 14.234 32.354 1.00 0.00 C +ATOM 3548 N ASP N 40 41.015 14.543 28.873 1.00 0.00 N +ATOM 3550 CA ASP N 40 40.019 15.358 29.577 1.00 0.00 C +ATOM 3552 C ASP N 40 40.377 15.329 31.078 1.00 0.00 C +ATOM 3553 O ASP N 40 40.509 14.242 31.666 1.00 0.00 O +ATOM 3554 CB ASP N 40 38.597 14.797 29.325 1.00 0.00 C +ATOM 3557 CG ASP N 40 37.393 15.649 29.734 1.00 0.00 C +ATOM 3558 OD1 ASP N 40 37.606 16.761 30.301 1.00 0.00 O +ATOM 3559 OD2 ASP N 40 36.228 15.210 29.466 1.00 0.00 O +ATOM 3560 N SER N 41 40.548 16.523 31.690 1.00 0.00 N +ATOM 3562 CA SER N 41 40.879 16.673 33.108 1.00 0.00 C +ATOM 3564 C SER N 41 39.775 16.070 34.014 1.00 0.00 C +ATOM 3565 O SER N 41 40.023 15.797 35.189 1.00 0.00 O +ATOM 3566 CB SER N 41 41.105 18.142 33.445 1.00 0.00 C +ATOM 3569 OG SER N 41 39.880 18.829 33.633 1.00 0.00 O +ATOM 3571 N ASP N 42 38.577 15.851 33.454 1.00 0.00 N +ATOM 3573 CA ASP N 42 37.406 15.290 34.135 1.00 0.00 C +ATOM 3575 C ASP N 42 37.413 13.751 34.130 1.00 0.00 C +ATOM 3576 O ASP N 42 36.699 13.128 34.910 1.00 0.00 O +ATOM 3577 CB ASP N 42 36.127 15.824 33.468 1.00 0.00 C +ATOM 3580 CG ASP N 42 35.777 17.255 33.843 1.00 0.00 C +ATOM 3581 OD1 ASP N 42 36.585 17.905 34.567 1.00 0.00 O +ATOM 3582 OD2 ASP N 42 34.692 17.721 33.437 1.00 0.00 O +ATOM 3583 N VAL N 43 38.219 13.156 33.249 1.00 0.00 N +ATOM 3585 CA VAL N 43 38.407 11.717 33.085 1.00 0.00 C +ATOM 3587 C VAL N 43 39.703 11.340 33.784 1.00 0.00 C +ATOM 3588 O VAL N 43 39.771 10.268 34.377 1.00 0.00 O +ATOM 3589 CB VAL N 43 38.411 11.322 31.582 1.00 0.00 C +ATOM 3591 CG1 VAL N 43 38.863 9.881 31.371 1.00 0.00 C +ATOM 3595 CG2 VAL N 43 37.043 11.554 30.945 1.00 0.00 C +ATOM 3599 N GLY N 44 40.708 12.218 33.698 1.00 0.00 N +ATOM 3601 CA GLY N 44 42.019 12.051 34.323 1.00 0.00 C +ATOM 3604 C GLY N 44 43.015 11.136 33.635 1.00 0.00 C +ATOM 3605 O GLY N 44 44.137 10.994 34.120 1.00 0.00 O +ATOM 3606 N VAL N 45 42.636 10.518 32.502 1.00 0.00 N +ATOM 3608 CA VAL N 45 43.491 9.596 31.735 1.00 0.00 C +ATOM 3610 C VAL N 45 43.253 9.778 30.231 1.00 0.00 C +ATOM 3611 O VAL N 45 42.171 10.222 29.819 1.00 0.00 O +ATOM 3612 CB VAL N 45 43.336 8.096 32.135 1.00 0.00 C +ATOM 3614 CG1 VAL N 45 44.082 7.766 33.415 1.00 0.00 C +ATOM 3618 CG2 VAL N 45 41.882 7.687 32.250 1.00 0.00 C +ATOM 3622 N TYR N 46 44.281 9.434 29.416 1.00 0.00 N +ATOM 3624 CA TYR N 46 44.254 9.496 27.951 1.00 0.00 C +ATOM 3626 C TYR N 46 43.253 8.517 27.387 1.00 0.00 C +ATOM 3627 O TYR N 46 43.214 7.357 27.803 1.00 0.00 O +ATOM 3628 CB TYR N 46 45.647 9.198 27.369 1.00 0.00 C +ATOM 3631 CG TYR N 46 46.563 10.398 27.374 1.00 0.00 C +ATOM 3632 CD1 TYR N 46 47.364 10.689 28.478 1.00 0.00 C +ATOM 3634 CD2 TYR N 46 46.607 11.264 26.289 1.00 0.00 C +ATOM 3636 CE1 TYR N 46 48.201 11.808 28.488 1.00 0.00 C +ATOM 3638 CE2 TYR N 46 47.414 12.400 26.302 1.00 0.00 C +ATOM 3640 CZ TYR N 46 48.207 12.671 27.402 1.00 0.00 C +ATOM 3641 OH TYR N 46 49.004 13.784 27.341 1.00 0.00 O +ATOM 3643 N ARG N 47 42.438 8.979 26.448 1.00 0.00 N +ATOM 3645 CA ARG N 47 41.433 8.110 25.837 1.00 0.00 C +ATOM 3647 C ARG N 47 41.570 8.091 24.332 1.00 0.00 C +ATOM 3648 O ARG N 47 41.887 9.120 23.721 1.00 0.00 O +ATOM 3649 CB ARG N 47 39.992 8.498 26.230 1.00 0.00 C +ATOM 3652 CG ARG N 47 39.659 8.264 27.681 1.00 0.00 C +ATOM 3655 CD ARG N 47 39.256 6.831 27.985 1.00 0.00 C +ATOM 3658 NE ARG N 47 38.667 6.709 29.320 1.00 0.00 N +ATOM 3660 CZ ARG N 47 37.397 6.984 29.601 1.00 0.00 C +ATOM 3661 NH1 ARG N 47 36.573 7.406 28.647 1.00 0.00 N +ATOM 3664 NH2 ARG N 47 36.943 6.848 30.840 1.00 0.00 N +ATOM 3667 N ALA N 48 41.348 6.897 23.744 1.00 0.00 N +ATOM 3669 CA ALA N 48 41.366 6.688 22.306 1.00 0.00 C +ATOM 3671 C ALA N 48 40.012 7.091 21.772 1.00 0.00 C +ATOM 3672 O ALA N 48 38.989 6.650 22.300 1.00 0.00 O +ATOM 3673 CB ALA N 48 41.662 5.229 21.993 1.00 0.00 C +ATOM 3677 N VAL N 49 39.990 7.963 20.764 1.00 0.00 N +ATOM 3679 CA VAL N 49 38.735 8.447 20.206 1.00 0.00 C +ATOM 3681 C VAL N 49 38.321 7.555 19.022 1.00 0.00 C +ATOM 3682 O VAL N 49 37.151 7.168 18.936 1.00 0.00 O +ATOM 3683 CB VAL N 49 38.819 9.958 19.851 1.00 0.00 C +ATOM 3685 CG1 VAL N 49 37.533 10.439 19.178 1.00 0.00 C +ATOM 3689 CG2 VAL N 49 39.114 10.800 21.094 1.00 0.00 C +ATOM 3693 N THR N 50 39.284 7.210 18.134 1.00 0.00 N +ATOM 3695 CA THR N 50 39.080 6.353 16.935 1.00 0.00 C +ATOM 3697 C THR N 50 40.055 5.137 16.993 1.00 0.00 C +ATOM 3698 O THR N 50 40.981 5.185 17.807 1.00 0.00 O +ATOM 3699 CB THR N 50 39.286 7.180 15.647 1.00 0.00 C +ATOM 3701 OG1 THR N 50 40.674 7.434 15.480 1.00 0.00 O +ATOM 3703 CG2 THR N 50 38.521 8.495 15.641 1.00 0.00 C +ATOM 3707 N PRO N 51 39.948 4.082 16.134 1.00 0.00 N +ATOM 3708 CA PRO N 51 40.884 2.940 16.250 1.00 0.00 C +ATOM 3710 C PRO N 51 42.346 3.268 15.886 1.00 0.00 C +ATOM 3711 O PRO N 51 43.204 2.374 15.854 1.00 0.00 O +ATOM 3712 CB PRO N 51 40.294 1.901 15.290 1.00 0.00 C +ATOM 3715 CG PRO N 51 38.885 2.317 15.085 1.00 0.00 C +ATOM 3718 CD PRO N 51 38.926 3.803 15.105 1.00 0.00 C +ATOM 3721 N LEU N 52 42.629 4.565 15.658 1.00 0.00 N +ATOM 3723 CA LEU N 52 43.945 5.119 15.369 1.00 0.00 C +ATOM 3725 C LEU N 52 44.615 5.527 16.678 1.00 0.00 C +ATOM 3726 O LEU N 52 45.833 5.666 16.719 1.00 0.00 O +ATOM 3727 CB LEU N 52 43.756 6.325 14.440 1.00 0.00 C +ATOM 3730 CG LEU N 52 44.952 6.851 13.642 1.00 0.00 C +ATOM 3732 CD1 LEU N 52 45.383 5.868 12.546 1.00 0.00 C +ATOM 3736 CD2 LEU N 52 44.600 8.179 12.988 1.00 0.00 C +ATOM 3740 N GLY N 53 43.809 5.669 17.736 1.00 0.00 N +ATOM 3742 CA GLY N 53 44.210 6.093 19.083 1.00 0.00 C +ATOM 3745 C GLY N 53 44.779 5.082 20.074 1.00 0.00 C +ATOM 3746 O GLY N 53 45.714 5.452 20.794 1.00 0.00 O +ATOM 3747 N PRO N 54 44.268 3.807 20.184 1.00 0.00 N +ATOM 3748 CA PRO N 54 44.850 2.852 21.153 1.00 0.00 C +ATOM 3750 C PRO N 54 46.402 2.774 21.206 1.00 0.00 C +ATOM 3751 O PRO N 54 46.909 2.781 22.331 1.00 0.00 O +ATOM 3752 CB PRO N 54 44.255 1.518 20.725 1.00 0.00 C +ATOM 3755 CG PRO N 54 42.951 1.877 20.158 1.00 0.00 C +ATOM 3758 CD PRO N 54 43.166 3.164 19.432 1.00 0.00 C +ATOM 3761 N PRO N 55 47.201 2.769 20.098 1.00 0.00 N +ATOM 3762 CA PRO N 55 48.669 2.711 20.269 1.00 0.00 C +ATOM 3764 C PRO N 55 49.286 3.937 20.941 1.00 0.00 C +ATOM 3765 O PRO N 55 50.414 3.835 21.419 1.00 0.00 O +ATOM 3766 CB PRO N 55 49.193 2.590 18.827 1.00 0.00 C +ATOM 3769 CG PRO N 55 48.032 2.114 18.020 1.00 0.00 C +ATOM 3772 CD PRO N 55 46.844 2.741 18.658 1.00 0.00 C +ATOM 3775 N ALA N 56 48.580 5.089 20.967 1.00 0.00 N +ATOM 3777 CA ALA N 56 49.107 6.323 21.575 1.00 0.00 C +ATOM 3779 C ALA N 56 48.601 6.530 23.011 1.00 0.00 C +ATOM 3780 O ALA N 56 49.417 6.761 23.903 1.00 0.00 O +ATOM 3781 CB ALA N 56 48.761 7.525 20.716 1.00 0.00 C +ATOM 3785 N ALA N 57 47.278 6.422 23.246 1.00 0.00 N +ATOM 3787 CA ALA N 57 46.676 6.593 24.568 1.00 0.00 C +ATOM 3789 C ALA N 57 47.149 5.528 25.585 1.00 0.00 C +ATOM 3790 O ALA N 57 47.453 5.897 26.725 1.00 0.00 O +ATOM 3791 CB ALA N 57 45.160 6.589 24.464 1.00 0.00 C +ATOM 3795 N GLU N 58 47.223 4.229 25.186 1.00 0.00 N +ATOM 3797 CA GLU N 58 47.691 3.138 26.067 1.00 0.00 C +ATOM 3799 C GLU N 58 49.173 3.338 26.434 1.00 0.00 C +ATOM 3800 O GLU N 58 49.557 3.110 27.582 1.00 0.00 O +ATOM 3801 CB GLU N 58 47.482 1.755 25.423 1.00 0.00 C +ATOM 3804 CG GLU N 58 46.275 1.756 24.441 1.00 0.00 C +ATOM 3807 CD GLU N 58 46.317 0.359 24.144 1.00 0.00 C +ATOM 3808 OE1 GLU N 58 46.913 0.851 23.244 1.00 0.00 O +ATOM 3809 OE2 GLU N 58 46.796 0.455 25.262 1.00 0.00 O +ATOM 3810 N TYR N 59 49.989 3.806 25.464 1.00 0.00 N +ATOM 3812 CA TYR N 59 51.415 4.088 25.664 1.00 0.00 C +ATOM 3814 C TYR N 59 51.606 5.250 26.639 1.00 0.00 C +ATOM 3815 O TYR N 59 52.359 5.120 27.599 1.00 0.00 O +ATOM 3816 CB TYR N 59 52.088 4.390 24.312 1.00 0.00 C +ATOM 3819 CG TYR N 59 53.520 4.878 24.384 1.00 0.00 C +ATOM 3820 CD1 TYR N 59 54.546 4.035 24.805 1.00 0.00 C +ATOM 3822 CD2 TYR N 59 53.866 6.153 23.938 1.00 0.00 C +ATOM 3824 CE1 TYR N 59 55.874 4.463 24.823 1.00 0.00 C +ATOM 3826 CE2 TYR N 59 55.187 6.598 23.963 1.00 0.00 C +ATOM 3828 CZ TYR N 59 56.189 5.744 24.393 1.00 0.00 C +ATOM 3829 OH TYR N 59 57.492 6.179 24.399 1.00 0.00 O +ATOM 3831 N TRP N 60 50.892 6.358 26.417 1.00 0.00 N +ATOM 3833 CA TRP N 60 50.983 7.555 27.247 1.00 0.00 C +ATOM 3835 C TRP N 60 50.510 7.290 28.681 1.00 0.00 C +ATOM 3836 O TRP N 60 51.161 7.774 29.604 1.00 0.00 O +ATOM 3837 CB TRP N 60 50.233 8.738 26.593 1.00 0.00 C +ATOM 3840 CG TRP N 60 50.871 9.171 25.302 1.00 0.00 C +ATOM 3841 CD1 TRP N 60 52.185 9.028 24.950 1.00 0.00 C +ATOM 3843 CD2 TRP N 60 50.218 9.779 24.178 1.00 0.00 C +ATOM 3844 NE1 TRP N 60 52.382 9.471 23.661 1.00 0.00 N +ATOM 3846 CE2 TRP N 60 51.196 9.960 23.171 1.00 0.00 C +ATOM 3847 CE3 TRP N 60 48.897 10.184 23.916 1.00 0.00 C +ATOM 3849 CZ2 TRP N 60 50.908 10.590 21.954 1.00 0.00 C +ATOM 3851 CZ3 TRP N 60 48.615 10.803 22.711 1.00 0.00 C +ATOM 3853 CH2 TRP N 60 49.615 11.012 21.752 1.00 0.00 C +ATOM 3855 N ASN N 61 49.481 6.449 28.886 1.00 0.00 N +ATOM 3857 CA ASN N 61 49.002 6.128 30.242 1.00 0.00 C +ATOM 3859 C ASN N 61 49.965 5.186 30.988 1.00 0.00 C +ATOM 3860 O ASN N 61 49.963 5.169 32.224 1.00 0.00 O +ATOM 3861 CB ASN N 61 47.586 5.539 30.210 1.00 0.00 C +ATOM 3864 CG ASN N 61 46.548 6.522 29.728 1.00 0.00 C +ATOM 3865 OD1 ASN N 61 46.566 7.715 30.068 1.00 0.00 O +ATOM 3866 ND2 ASN N 61 45.654 6.056 28.889 1.00 0.00 N +ATOM 3869 N SER N 62 50.807 4.434 30.246 1.00 0.00 N +ATOM 3871 CA SER N 62 51.789 3.527 30.849 1.00 0.00 C +ATOM 3873 C SER N 62 53.005 4.291 31.396 1.00 0.00 C +ATOM 3874 O SER N 62 53.789 3.709 32.133 1.00 0.00 O +ATOM 3875 CB SER N 62 52.237 2.461 29.843 1.00 0.00 C +ATOM 3878 OG SER N 62 53.135 2.928 28.848 1.00 0.00 O +ATOM 3880 N GLN N 63 53.145 5.582 31.061 1.00 0.00 N +ATOM 3882 CA GLN N 63 54.284 6.415 31.453 1.00 0.00 C +ATOM 3884 C GLN N 63 53.873 7.424 32.520 1.00 0.00 C +ATOM 3885 O GLN N 63 53.173 8.397 32.222 1.00 0.00 O +ATOM 3886 CB GLN N 63 54.894 7.139 30.222 1.00 0.00 C +ATOM 3889 CG GLN N 63 55.054 6.275 28.958 1.00 0.00 C +ATOM 3892 CD GLN N 63 55.889 6.924 27.875 1.00 0.00 C +ATOM 3893 OE1 GLN N 63 55.422 7.755 27.087 1.00 0.00 O +ATOM 3894 NE2 GLN N 63 57.151 6.538 27.792 1.00 0.00 N +ATOM 3897 N LYS N 64 54.332 7.200 33.762 1.00 0.00 N +ATOM 3899 CA LYS N 64 54.005 8.052 34.910 1.00 0.00 C +ATOM 3901 C LYS N 64 54.243 9.537 34.659 1.00 0.00 C +ATOM 3902 O LYS N 64 53.355 10.331 34.978 1.00 0.00 O +ATOM 3903 CB LYS N 64 54.751 7.631 36.186 1.00 0.00 C +ATOM 3906 CG LYS N 64 56.278 7.466 36.091 1.00 0.00 C +ATOM 3909 CD LYS N 64 56.829 6.962 37.433 1.00 0.00 C +ATOM 3912 CE LYS N 64 58.307 6.674 37.450 1.00 0.00 C +ATOM 3915 NZ LYS N 64 58.629 5.373 38.145 1.00 0.00 N +ATOM 3919 N GLU N 65 55.430 9.907 34.091 1.00 0.00 N +ATOM 3921 CA GLU N 65 55.871 11.284 33.831 1.00 0.00 C +ATOM 3923 C GLU N 65 54.962 11.978 32.814 1.00 0.00 C +ATOM 3924 O GLU N 65 54.813 13.207 32.899 1.00 0.00 O +ATOM 3925 CB GLU N 65 57.345 11.334 33.398 1.00 0.00 C +ATOM 3928 CG GLU N 65 57.702 10.699 32.054 1.00 0.00 C +ATOM 3931 CD GLU N 65 57.676 9.187 31.850 1.00 0.00 C +ATOM 3932 OE1 GLU N 65 57.446 8.432 32.825 1.00 0.00 O +ATOM 3933 OE2 GLU N 65 57.920 8.757 30.698 1.00 0.00 O +ATOM 3934 N VAL N 66 54.309 11.195 31.893 1.00 0.00 N +ATOM 3936 CA VAL N 66 53.378 11.734 30.880 1.00 0.00 C +ATOM 3938 C VAL N 66 52.054 12.072 31.595 1.00 0.00 C +ATOM 3939 O VAL N 66 51.549 13.197 31.471 1.00 0.00 O +ATOM 3940 CB VAL N 66 53.176 10.809 29.638 1.00 0.00 C +ATOM 3942 CG1 VAL N 66 52.177 11.411 28.653 1.00 0.00 C +ATOM 3946 CG2 VAL N 66 54.500 10.536 28.940 1.00 0.00 C +ATOM 3950 N LEU N 67 51.530 11.117 32.381 1.00 0.00 N +ATOM 3952 CA LEU N 67 50.306 11.318 33.152 1.00 0.00 C +ATOM 3954 C LEU N 67 50.460 12.440 34.187 1.00 0.00 C +ATOM 3955 O LEU N 67 49.526 13.205 34.385 1.00 0.00 O +ATOM 3956 CB LEU N 67 49.897 10.020 33.858 1.00 0.00 C +ATOM 3959 CG LEU N 67 49.068 9.054 33.047 1.00 0.00 C +ATOM 3961 CD1 LEU N 67 48.904 7.770 33.807 1.00 0.00 C +ATOM 3965 CD2 LEU N 67 47.693 9.646 32.716 1.00 0.00 C +ATOM 3969 N GLU N 68 51.618 12.543 34.833 1.00 0.00 N +ATOM 3971 CA GLU N 68 51.836 13.576 35.830 1.00 0.00 C +ATOM 3973 C GLU N 68 51.871 14.947 35.164 1.00 0.00 C +ATOM 3974 O GLU N 68 51.248 15.863 35.697 1.00 0.00 O +ATOM 3975 CB GLU N 68 53.125 13.302 36.614 1.00 0.00 C +ATOM 3978 CG GLU N 68 53.476 14.368 37.639 1.00 0.00 C +ATOM 3981 CD GLU N 68 54.882 14.341 38.206 1.00 0.00 C +ATOM 3982 OE1 GLU N 68 55.162 15.190 39.090 1.00 0.00 O +ATOM 3983 OE2 GLU N 68 55.697 13.490 37.763 1.00 0.00 O +ATOM 3984 N ARG N 69 52.535 15.088 33.986 1.00 0.00 N +ATOM 3986 CA ARG N 69 52.594 16.411 33.362 1.00 0.00 C +ATOM 3988 C ARG N 69 51.228 16.875 32.895 1.00 0.00 C +ATOM 3989 O ARG N 69 50.793 17.949 33.288 1.00 0.00 O +ATOM 3990 CB ARG N 69 53.613 16.509 32.216 1.00 0.00 C +ATOM 3993 CG ARG N 69 53.523 17.818 31.430 1.00 0.00 C +ATOM 3996 CD ARG N 69 54.174 17.819 30.052 1.00 0.00 C +ATOM 3999 NE ARG N 69 53.971 16.564 29.336 1.00 0.00 N +ATOM 4001 CZ ARG N 69 53.116 16.359 28.348 1.00 0.00 C +ATOM 4002 NH1 ARG N 69 52.338 17.340 27.923 1.00 0.00 N +ATOM 4005 NH2 ARG N 69 53.046 15.177 27.761 1.00 0.00 N +ATOM 4008 N THR N 70 50.534 16.089 32.110 1.00 0.00 N +ATOM 4010 CA THR N 70 49.258 16.551 31.565 1.00 0.00 C +ATOM 4012 C THR N 70 48.214 16.661 32.681 1.00 0.00 C +ATOM 4013 O THR N 70 47.400 17.575 32.620 1.00 0.00 O +ATOM 4014 CB THR N 70 48.855 15.777 30.298 1.00 0.00 C +ATOM 4016 OG1 THR N 70 47.442 15.706 30.184 1.00 0.00 O +ATOM 4018 CG2 THR N 70 49.527 14.438 30.176 1.00 0.00 C +ATOM 4022 N ARG N 71 48.333 15.887 33.761 1.00 0.00 N +ATOM 4024 CA ARG N 71 47.450 16.115 34.906 1.00 0.00 C +ATOM 4026 C ARG N 71 47.723 17.529 35.479 1.00 0.00 C +ATOM 4027 O ARG N 71 46.799 18.348 35.531 1.00 0.00 O +ATOM 4028 CB ARG N 71 47.617 15.029 35.972 1.00 0.00 C +ATOM 4031 CG ARG N 71 46.835 13.773 35.627 1.00 0.00 C +ATOM 4034 CD ARG N 71 47.034 12.658 36.646 1.00 0.00 C +ATOM 4037 NE ARG N 71 46.220 11.490 36.299 1.00 0.00 N +ATOM 4039 CZ ARG N 71 46.542 10.231 36.570 1.00 0.00 C +ATOM 4040 NH1 ARG N 71 47.658 9.950 37.228 1.00 0.00 N +ATOM 4043 NH2 ARG N 71 45.740 9.244 36.203 1.00 0.00 N +ATOM 4046 N ALA N 72 49.018 17.850 35.737 1.00 0.00 N +ATOM 4048 CA ALA N 72 49.501 19.120 36.299 1.00 0.00 C +ATOM 4050 C ALA N 72 49.381 20.331 35.352 1.00 0.00 C +ATOM 4051 O ALA N 72 49.590 21.467 35.792 1.00 0.00 O +ATOM 4052 CB ALA N 72 50.945 18.975 36.743 1.00 0.00 C +ATOM 4056 N GLU N 73 49.056 20.106 34.074 1.00 0.00 N +ATOM 4058 CA GLU N 73 48.910 21.196 33.113 1.00 0.00 C +ATOM 4060 C GLU N 73 47.657 22.053 33.425 1.00 0.00 C +ATOM 4061 O GLU N 73 47.549 23.167 32.914 1.00 0.00 O +ATOM 4062 CB GLU N 73 48.912 20.676 31.659 1.00 0.00 C +ATOM 4065 CG GLU N 73 50.342 20.531 31.156 1.00 0.00 C +ATOM 4068 CD GLU N 73 50.655 19.873 29.823 1.00 0.00 C +ATOM 4069 OE1 GLU N 73 49.749 19.239 29.233 1.00 0.00 O +ATOM 4070 OE2 GLU N 73 51.827 19.975 29.386 1.00 0.00 O +ATOM 4071 N LEU N 74 46.752 21.569 34.304 1.00 0.00 N +ATOM 4073 CA LEU N 74 45.550 22.310 34.707 1.00 0.00 C +ATOM 4075 C LEU N 74 45.968 23.557 35.475 1.00 0.00 C +ATOM 4076 O LEU N 74 45.330 24.617 35.360 1.00 0.00 O +ATOM 4077 CB LEU N 74 44.659 21.408 35.557 1.00 0.00 C +ATOM 4080 CG LEU N 74 43.321 21.949 36.022 1.00 0.00 C +ATOM 4082 CD1 LEU N 74 42.276 21.927 34.890 1.00 0.00 C +ATOM 4086 CD2 LEU N 74 42.829 21.127 37.176 1.00 0.00 C +ATOM 4090 N ASP N 75 47.103 23.421 36.202 1.00 0.00 N +ATOM 4092 CA ASP N 75 47.750 24.446 37.001 1.00 0.00 C +ATOM 4094 C ASP N 75 48.856 25.178 36.232 1.00 0.00 C +ATOM 4095 O ASP N 75 48.920 26.411 36.282 1.00 0.00 O +ATOM 4096 CB ASP N 75 48.352 23.806 38.262 1.00 0.00 C +ATOM 4099 CG ASP N 75 47.319 23.224 39.190 1.00 0.00 C +ATOM 4100 OD1 ASP N 75 46.418 23.977 39.615 1.00 0.00 O +ATOM 4101 OD2 ASP N 75 47.422 22.018 39.511 1.00 0.00 O +ATOM 4102 N THR N 76 49.750 24.420 35.560 1.00 0.00 N +ATOM 4104 CA THR N 76 50.901 25.001 34.858 1.00 0.00 C +ATOM 4106 C THR N 76 50.458 25.678 33.521 1.00 0.00 C +ATOM 4107 O THR N 76 51.175 26.550 33.012 1.00 0.00 O +ATOM 4108 CB THR N 76 52.006 23.982 34.679 1.00 0.00 C +ATOM 4110 OG1 THR N 76 51.571 23.035 33.748 1.00 0.00 O +ATOM 4112 CG2 THR N 76 52.394 23.269 35.969 1.00 0.00 C +ATOM 4116 N VAL N 77 49.259 25.347 32.999 1.00 0.00 N +ATOM 4118 CA VAL N 77 48.802 26.027 31.807 1.00 0.00 C +ATOM 4120 C VAL N 77 47.545 26.859 32.105 1.00 0.00 C +ATOM 4121 O VAL N 77 47.643 28.082 32.172 1.00 0.00 O +ATOM 4122 CB VAL N 77 48.595 25.121 30.566 1.00 0.00 C +ATOM 4124 CG1 VAL N 77 48.366 25.974 29.326 1.00 0.00 C +ATOM 4128 CG2 VAL N 77 49.782 24.177 30.357 1.00 0.00 C +ATOM 4132 N CYS N 78 46.375 26.203 32.240 1.00 0.00 N +ATOM 4134 CA CYS N 78 45.068 26.822 32.414 1.00 0.00 C +ATOM 4136 C CYS N 78 45.031 27.847 33.521 1.00 0.00 C +ATOM 4137 O CYS N 78 44.769 29.017 33.223 1.00 0.00 O +ATOM 4138 CB CYS N 78 43.998 25.763 32.617 1.00 0.00 C +ATOM 4141 SG CYS N 78 43.826 24.618 31.231 1.00 0.00 S +ATOM 4142 N ARG N 79 45.272 27.435 34.783 1.00 0.00 N +ATOM 4144 CA ARG N 79 45.226 28.340 35.940 1.00 0.00 C +ATOM 4146 C ARG N 79 46.263 29.471 35.851 1.00 0.00 C +ATOM 4147 O ARG N 79 45.947 30.624 36.187 1.00 0.00 O +ATOM 4148 CB ARG N 79 45.394 27.566 37.271 1.00 0.00 C +ATOM 4151 CG ARG N 79 44.154 26.738 37.598 1.00 0.00 C +ATOM 4154 CD ARG N 79 44.064 26.244 39.007 1.00 0.00 C +ATOM 4157 NE ARG N 79 42.698 25.804 39.285 1.00 0.00 N +ATOM 4159 CZ ARG N 79 42.327 24.531 39.402 1.00 0.00 C +ATOM 4160 NH1 ARG N 79 43.230 23.556 39.320 1.00 0.00 N +ATOM 4163 NH2 ARG N 79 41.053 24.224 39.632 1.00 0.00 N +ATOM 4166 N HIS N 80 47.477 29.141 35.393 1.00 0.00 N +ATOM 4168 CA HIS N 80 48.566 30.086 35.293 1.00 0.00 C +ATOM 4170 C HIS N 80 48.181 31.196 34.347 1.00 0.00 C +ATOM 4171 O HIS N 80 48.113 32.348 34.765 1.00 0.00 O +ATOM 4172 CB HIS N 80 49.852 29.364 34.867 1.00 0.00 C +ATOM 4175 CG HIS N 80 51.016 30.259 34.609 1.00 0.00 C +ATOM 4176 ND1 HIS N 80 51.760 30.794 35.646 1.00 0.00 N +ATOM 4177 CD2 HIS N 80 51.524 30.689 33.436 1.00 0.00 C +ATOM 4179 CE1 HIS N 80 52.706 31.513 35.067 1.00 0.00 C +ATOM 4181 NE2 HIS N 80 52.598 31.487 33.743 1.00 0.00 N +ATOM 4183 N ASN N 81 47.804 30.834 33.121 1.00 0.00 N +ATOM 4185 CA ASN N 81 47.412 31.763 32.072 1.00 0.00 C +ATOM 4187 C ASN N 81 46.126 32.543 32.376 1.00 0.00 C +ATOM 4188 O ASN N 81 45.992 33.662 31.868 1.00 0.00 O +ATOM 4189 CB ASN N 81 47.265 31.032 30.743 1.00 0.00 C +ATOM 4192 CG ASN N 81 48.558 30.675 30.047 1.00 0.00 C +ATOM 4193 OD1 ASN N 81 49.651 31.005 30.483 1.00 0.00 O +ATOM 4194 ND2 ASN N 81 48.468 29.961 28.947 1.00 0.00 N +ATOM 4197 N TYR N 82 45.198 31.995 33.193 1.00 0.00 N +ATOM 4199 CA TYR N 82 43.954 32.725 33.481 1.00 0.00 C +ATOM 4201 C TYR N 82 44.237 33.982 34.320 1.00 0.00 C +ATOM 4202 O TYR N 82 43.528 34.987 34.190 1.00 0.00 O +ATOM 4203 CB TYR N 82 42.896 31.835 34.152 1.00 0.00 C +ATOM 4206 CG TYR N 82 41.540 32.501 34.308 1.00 0.00 C +ATOM 4207 CD1 TYR N 82 40.606 32.478 33.278 1.00 0.00 C +ATOM 4209 CD2 TYR N 82 41.201 33.171 35.479 1.00 0.00 C +ATOM 4211 CE1 TYR N 82 39.368 33.114 33.406 1.00 0.00 C +ATOM 4213 CE2 TYR N 82 39.966 33.802 35.624 1.00 0.00 C +ATOM 4215 CZ TYR N 82 39.044 33.763 34.589 1.00 0.00 C +ATOM 4216 OH TYR N 82 37.817 34.384 34.746 1.00 0.00 O +ATOM 4218 N GLN N 83 45.285 33.939 35.148 1.00 0.00 N +ATOM 4220 CA GLN N 83 45.694 35.097 35.940 1.00 0.00 C +ATOM 4222 C GLN N 83 46.289 36.175 35.006 1.00 0.00 C +ATOM 4223 O GLN N 83 46.184 37.377 35.292 1.00 0.00 O +ATOM 4224 CB GLN N 83 46.712 34.685 37.012 1.00 0.00 C +ATOM 4227 CG GLN N 83 46.208 33.627 37.987 1.00 0.00 C +ATOM 4230 CD GLN N 83 44.899 33.982 38.669 1.00 0.00 C +ATOM 4231 OE1 GLN N 83 43.950 33.191 38.641 1.00 0.00 O +ATOM 4232 NE2 GLN N 83 44.801 35.176 39.274 1.00 0.00 N +ATOM 4235 N LEU N 84 46.910 35.727 33.887 1.00 0.00 N +ATOM 4237 CA LEU N 84 47.520 36.597 32.899 1.00 0.00 C +ATOM 4239 C LEU N 84 46.429 37.267 32.040 1.00 0.00 C +ATOM 4240 O LEU N 84 46.615 38.410 31.594 1.00 0.00 O +ATOM 4241 CB LEU N 84 48.529 35.818 32.037 1.00 0.00 C +ATOM 4244 CG LEU N 84 49.718 35.204 32.801 1.00 0.00 C +ATOM 4246 CD1 LEU N 84 50.644 34.437 31.878 1.00 0.00 C +ATOM 4250 CD2 LEU N 84 50.508 36.260 33.539 1.00 0.00 C +ATOM 4254 N GLU N 85 45.268 36.575 31.866 1.00 0.00 N +ATOM 4256 CA GLU N 85 44.103 37.074 31.121 1.00 0.00 C +ATOM 4258 C GLU N 85 43.341 38.095 31.940 1.00 0.00 C +ATOM 4259 O GLU N 85 42.800 39.056 31.388 1.00 0.00 O +ATOM 4260 CB GLU N 85 43.151 35.935 30.718 1.00 0.00 C +ATOM 4263 CG GLU N 85 43.753 34.835 29.858 1.00 0.00 C +ATOM 4266 CD GLU N 85 44.300 35.162 28.478 1.00 0.00 C +ATOM 4267 OE1 GLU N 85 44.150 36.312 28.014 1.00 0.00 O +ATOM 4268 OE2 GLU N 85 44.913 34.262 27.866 1.00 0.00 O +ATOM 4269 N LEU N 86 43.276 37.851 33.262 1.00 0.00 N +ATOM 4271 CA LEU N 86 42.614 38.687 34.248 1.00 0.00 C +ATOM 4273 C LEU N 86 43.134 40.123 34.214 1.00 0.00 C +ATOM 4274 O LEU N 86 42.340 41.063 34.255 1.00 0.00 O +ATOM 4275 CB LEU N 86 42.819 38.084 35.629 1.00 0.00 C +ATOM 4278 CG LEU N 86 41.654 37.283 36.217 1.00 0.00 C +ATOM 4280 CD1 LEU N 86 41.972 36.836 37.620 1.00 0.00 C +ATOM 4284 CD2 LEU N 86 40.350 38.082 36.206 1.00 0.00 C +ATOM 4288 N ARG N 87 44.452 40.281 34.096 1.00 0.00 N +ATOM 4290 CA ARG N 87 45.163 41.544 34.050 1.00 0.00 C +ATOM 4292 C ARG N 87 45.097 42.207 32.662 1.00 0.00 C +ATOM 4293 O ARG N 87 45.286 43.415 32.573 1.00 0.00 O +ATOM 4294 CB ARG N 87 46.630 41.303 34.447 1.00 0.00 C +ATOM 4297 CG ARG N 87 46.814 40.981 35.929 1.00 0.00 C +ATOM 4300 CD ARG N 87 48.057 40.156 36.193 1.00 0.00 C +ATOM 4303 NE ARG N 87 48.429 40.200 37.613 1.00 0.00 N +ATOM 4305 CZ ARG N 87 48.191 39.226 38.489 1.00 0.00 C +ATOM 4306 NH1 ARG N 87 47.593 38.105 38.100 1.00 0.00 N +ATOM 4309 NH2 ARG N 87 48.559 39.360 39.757 1.00 0.00 N +ATOM 4312 N THR N 88 44.838 41.440 31.584 1.00 0.00 N +ATOM 4314 CA THR N 88 44.810 41.972 30.213 1.00 0.00 C +ATOM 4316 C THR N 88 43.429 41.825 29.526 1.00 0.00 C +ATOM 4317 O THR N 88 42.576 42.722 29.626 1.00 0.00 O +ATOM 4318 CB THR N 88 45.918 41.318 29.348 1.00 0.00 C +ATOM 4320 OG1 THR N 88 45.812 39.900 29.402 1.00 0.00 O +ATOM 4322 CG2 THR N 88 47.307 41.740 29.742 1.00 0.00 C +ATOM 4326 N THR N 89 43.243 40.703 28.809 1.00 0.00 N +ATOM 4328 CA THR N 89 42.097 40.368 27.964 1.00 0.00 C +ATOM 4330 C THR N 89 40.765 40.572 28.669 1.00 0.00 C +ATOM 4331 O THR N 89 39.845 41.132 28.059 1.00 0.00 O +ATOM 4332 CB THR N 89 42.229 38.913 27.469 1.00 0.00 C +ATOM 4334 OG1 THR N 89 43.512 38.718 26.872 1.00 0.00 O +ATOM 4336 CG2 THR N 89 41.140 38.516 26.490 1.00 0.00 C +ATOM 4340 N LEU N 90 40.651 40.102 29.929 1.00 0.00 N +ATOM 4342 CA LEU N 90 39.402 40.172 30.687 1.00 0.00 C +ATOM 4344 C LEU N 90 39.095 41.604 31.169 1.00 0.00 C +ATOM 4345 O LEU N 90 37.943 41.913 31.494 1.00 0.00 O +ATOM 4346 CB LEU N 90 39.398 39.167 31.853 1.00 0.00 C +ATOM 4349 CG LEU N 90 39.546 37.675 31.469 1.00 0.00 C +ATOM 4351 CD1 LEU N 90 39.414 36.792 32.683 1.00 0.00 C +ATOM 4355 CD2 LEU N 90 38.508 37.237 30.430 1.00 0.00 C +ATOM 4359 N GLN N 91 40.094 42.487 31.135 1.00 0.00 N +ATOM 4361 CA GLN N 91 39.902 43.877 31.501 1.00 0.00 C +ATOM 4363 C GLN N 91 39.770 44.727 30.239 1.00 0.00 C +ATOM 4364 O GLN N 91 39.471 45.918 30.340 1.00 0.00 O +ATOM 4365 CB GLN N 91 41.035 44.371 32.415 1.00 0.00 C +ATOM 4368 CG GLN N 91 40.810 44.046 33.894 1.00 0.00 C +ATOM 4371 CD GLN N 91 41.879 44.618 34.804 1.00 0.00 C +ATOM 4372 OE1 GLN N 91 42.696 45.473 34.413 1.00 0.00 O +ATOM 4373 NE2 GLN N 91 41.892 44.162 36.059 1.00 0.00 N +ATOM 4376 N ARG N 92 39.941 44.124 29.055 1.00 0.00 N +ATOM 4378 CA ARG N 92 39.759 44.852 27.795 1.00 0.00 C +ATOM 4380 C ARG N 92 38.285 45.144 27.558 1.00 0.00 C +ATOM 4381 O ARG N 92 37.482 44.207 27.454 1.00 0.00 O +ATOM 4382 CB ARG N 92 40.338 44.085 26.595 1.00 0.00 C +ATOM 4385 CG ARG N 92 40.275 44.842 25.267 1.00 0.00 C +ATOM 4388 CD ARG N 92 40.678 43.938 24.117 1.00 0.00 C +ATOM 4391 NE ARG N 92 40.014 44.268 22.849 1.00 0.00 N +ATOM 4393 CZ ARG N 92 40.514 45.099 21.940 1.00 0.00 C +ATOM 4394 NH1 ARG N 92 41.642 45.757 22.181 1.00 0.00 N +ATOM 4397 NH2 ARG N 92 39.871 45.312 20.800 1.00 0.00 N +ATOM 4400 N ARG N 93 37.949 46.459 27.487 1.00 0.00 N +ATOM 4402 CA ARG N 93 36.618 47.035 27.231 1.00 0.00 C +ATOM 4404 C ARG N 93 36.731 48.140 26.174 1.00 0.00 C +ATOM 4405 O ARG N 93 37.267 49.211 26.473 1.00 0.00 O +ATOM 4406 CB ARG N 93 35.962 47.623 28.517 1.00 0.00 C +ATOM 4409 CG ARG N 93 36.085 46.800 29.792 1.00 0.00 C +ATOM 4412 CD ARG N 93 34.839 46.030 30.176 1.00 0.00 C +ATOM 4415 NE ARG N 93 35.037 45.372 31.469 1.00 0.00 N +ATOM 4417 CZ ARG N 93 35.341 44.087 31.624 1.00 0.00 C +ATOM 4418 NH1 ARG N 93 35.431 43.284 30.568 1.00 0.00 N +ATOM 4421 NH2 ARG N 93 35.532 43.587 32.837 1.00 0.00 N +ATOM 4424 N VAL N 94 36.228 47.879 24.944 1.00 0.00 N +ATOM 4426 CA VAL N 94 36.182 48.836 23.817 1.00 0.00 C +ATOM 4428 C VAL N 94 34.720 49.237 23.595 1.00 0.00 C +ATOM 4429 O VAL N 94 33.895 48.376 23.275 1.00 0.00 O +ATOM 4430 CB VAL N 94 36.829 48.276 22.523 1.00 0.00 C +ATOM 4432 CG1 VAL N 94 36.853 49.335 21.425 1.00 0.00 C +ATOM 4436 CG2 VAL N 94 38.236 47.751 22.789 1.00 0.00 C +ATOM 4440 N GLU N 95 34.389 50.525 23.795 1.00 0.00 N +ATOM 4442 CA GLU N 95 33.000 50.947 23.636 1.00 0.00 C +ATOM 4444 C GLU N 95 32.584 51.015 22.163 1.00 0.00 C +ATOM 4445 O GLU N 95 33.401 51.353 21.292 1.00 0.00 O +ATOM 4446 CB GLU N 95 32.649 52.249 24.371 1.00 0.00 C +ATOM 4449 CG GLU N 95 33.767 53.245 24.590 1.00 0.00 C +ATOM 4452 CD GLU N 95 33.256 54.464 25.331 1.00 0.00 C +ATOM 4453 OE1 GLU N 95 32.659 55.339 24.664 1.00 0.00 O +ATOM 4454 OE2 GLU N 95 33.397 54.520 26.576 1.00 0.00 O +ATOM 4455 N PRO N 96 31.312 50.637 21.879 1.00 0.00 N +ATOM 4456 CA PRO N 96 30.837 50.632 20.485 1.00 0.00 C +ATOM 4458 C PRO N 96 30.723 52.004 19.841 1.00 0.00 C +ATOM 4459 O PRO N 96 30.595 53.019 20.535 1.00 0.00 O +ATOM 4460 CB PRO N 96 29.423 50.034 20.594 1.00 0.00 C +ATOM 4463 CG PRO N 96 29.327 49.424 21.925 1.00 0.00 C +ATOM 4466 CD PRO N 96 30.252 50.185 22.803 1.00 0.00 C +ATOM 4469 N THR N 97 30.730 52.015 18.498 1.00 0.00 N +ATOM 4471 CA THR N 97 30.464 53.216 17.718 1.00 0.00 C +ATOM 4473 C THR N 97 29.068 52.966 17.142 1.00 0.00 C +ATOM 4474 O THR N 97 28.878 51.986 16.417 1.00 0.00 O +ATOM 4475 CB THR N 97 31.569 53.520 16.711 1.00 0.00 C +ATOM 4477 OG1 THR N 97 32.820 53.436 17.373 1.00 0.00 O +ATOM 4479 CG2 THR N 97 31.442 54.905 16.130 1.00 0.00 C +ATOM 4483 N VAL N 98 28.077 53.771 17.569 1.00 0.00 N +ATOM 4485 CA VAL N 98 26.682 53.589 17.168 1.00 0.00 C +ATOM 4487 C VAL N 98 26.242 54.738 16.279 1.00 0.00 C +ATOM 4488 O VAL N 98 26.395 55.907 16.640 1.00 0.00 O +ATOM 4489 CB VAL N 98 25.726 53.417 18.385 1.00 0.00 C +ATOM 4491 CG1 VAL N 98 24.348 52.950 17.929 1.00 0.00 C +ATOM 4495 CG2 VAL N 98 26.298 52.446 19.420 1.00 0.00 C +ATOM 4499 N THR N 99 25.695 54.385 15.106 1.00 0.00 N +ATOM 4501 CA THR N 99 25.174 55.303 14.089 1.00 0.00 C +ATOM 4503 C THR N 99 23.939 54.710 13.417 1.00 0.00 C +ATOM 4504 O THR N 99 23.832 53.490 13.282 1.00 0.00 O +ATOM 4505 CB THR N 99 26.236 55.616 13.007 1.00 0.00 C +ATOM 4507 OG1 THR N 99 26.660 54.402 12.387 1.00 0.00 O +ATOM 4509 CG2 THR N 99 27.440 56.414 13.531 1.00 0.00 C +ATOM 4513 N ILE N 100 23.032 55.577 12.960 1.00 0.00 N +ATOM 4515 CA ILE N 100 21.837 55.178 12.224 1.00 0.00 C +ATOM 4517 C ILE N 100 21.976 55.752 10.789 1.00 0.00 C +ATOM 4518 O ILE N 100 22.382 56.907 10.630 1.00 0.00 O +ATOM 4519 CB ILE N 100 20.541 55.634 12.960 1.00 0.00 C +ATOM 4521 CG1 ILE N 100 20.361 54.873 14.282 1.00 0.00 C +ATOM 4524 CG2 ILE N 100 19.295 55.478 12.070 1.00 0.00 C +ATOM 4528 CD1 ILE N 100 19.301 55.426 15.202 1.00 0.00 C +ATOM 4532 N SER N 101 21.693 54.936 9.754 1.00 0.00 N +ATOM 4534 CA SER N 101 21.771 55.364 8.355 1.00 0.00 C +ATOM 4536 C SER N 101 20.702 54.646 7.529 1.00 0.00 C +ATOM 4537 O SER N 101 20.732 53.417 7.431 1.00 0.00 O +ATOM 4538 CB SER N 101 23.162 55.119 7.780 1.00 0.00 C +ATOM 4541 OG SER N 101 24.520 55.441 8.032 1.00 0.00 O +ATOM 4543 N PRO N 102 19.724 55.384 6.953 1.00 0.00 N +ATOM 4544 CA PRO N 102 18.663 54.717 6.178 1.00 0.00 C +ATOM 4546 C PRO N 102 19.192 54.102 4.872 1.00 0.00 C +ATOM 4547 O PRO N 102 19.399 54.811 3.881 1.00 0.00 O +ATOM 4548 CB PRO N 102 17.650 55.840 5.922 1.00 0.00 C +ATOM 4551 CG PRO N 102 18.055 56.967 6.840 1.00 0.00 C +ATOM 4554 CD PRO N 102 19.521 56.845 6.986 1.00 0.00 C +ATOM 4557 N SER N 103 19.441 52.771 4.894 1.00 0.00 N +ATOM 4559 CA SER N 103 19.951 52.014 3.746 1.00 0.00 C +ATOM 4561 C SER N 103 18.817 51.677 2.766 1.00 0.00 C +ATOM 4562 O SER N 103 18.405 52.516 1.957 1.00 0.00 O +ATOM 4563 CB SER N 103 20.650 50.739 4.210 1.00 0.00 C +ATOM 4566 OG SER N 103 21.910 51.214 3.922 1.00 0.00 O +ATOM 4568 N LEU N 104 14.130 51.040 5.091 1.00 0.00 N +ATOM 4570 CA LEU N 104 14.821 50.256 6.119 1.00 0.00 C +ATOM 4572 C LEU N 104 15.876 51.097 6.855 1.00 0.00 C +ATOM 4573 O LEU N 104 16.847 51.563 6.248 1.00 0.00 O +ATOM 4574 CB LEU N 104 15.465 48.998 5.518 1.00 0.00 C +ATOM 4577 CG LEU N 104 14.510 47.903 5.146 1.00 0.00 C +ATOM 4579 CD1 LEU N 104 14.825 47.922 3.675 1.00 0.00 C +ATOM 4583 CD2 LEU N 104 15.573 46.990 5.753 1.00 0.00 C +ATOM 4587 N LEU N 105 15.663 51.288 8.170 1.00 0.00 N +ATOM 4589 CA LEU N 105 16.537 52.039 9.079 1.00 0.00 C +ATOM 4591 C LEU N 105 17.520 51.064 9.741 1.00 0.00 C +ATOM 4592 O LEU N 105 17.080 50.132 10.417 1.00 0.00 O +ATOM 4593 CB LEU N 105 15.673 52.778 10.131 1.00 0.00 C +ATOM 4596 CG LEU N 105 16.198 54.092 10.717 1.00 0.00 C +ATOM 4598 CD1 LEU N 105 16.205 55.219 9.686 1.00 0.00 C +ATOM 4602 CD2 LEU N 105 15.353 54.525 11.891 1.00 0.00 C +ATOM 4606 N VAL N 106 18.836 51.235 9.505 1.00 0.00 N +ATOM 4608 CA VAL N 106 19.828 50.315 10.081 1.00 0.00 C +ATOM 4610 C VAL N 106 20.716 51.020 11.137 1.00 0.00 C +ATOM 4611 O VAL N 106 21.360 52.040 10.870 1.00 0.00 O +ATOM 4612 CB VAL N 106 20.671 49.529 9.015 1.00 0.00 C +ATOM 4614 CG1 VAL N 106 21.344 50.439 7.990 1.00 0.00 C +ATOM 4618 CG2 VAL N 106 21.681 48.588 9.656 1.00 0.00 C +ATOM 4622 N CYS N 107 20.720 50.434 12.341 1.00 0.00 N +ATOM 4624 CA CYS N 107 21.525 50.827 13.491 1.00 0.00 C +ATOM 4626 C CYS N 107 22.773 49.951 13.497 1.00 0.00 C +ATOM 4627 O CYS N 107 22.675 48.740 13.728 1.00 0.00 O +ATOM 4628 CB CYS N 107 20.718 50.675 14.775 1.00 0.00 C +ATOM 4631 SG CYS N 107 21.586 51.189 16.276 1.00 0.00 S +ATOM 4632 N SER N 108 23.928 50.546 13.151 1.00 0.00 N +ATOM 4634 CA SER N 108 25.195 49.828 13.073 1.00 0.00 C +ATOM 4636 C SER N 108 26.002 50.027 14.360 1.00 0.00 C +ATOM 4637 O SER N 108 26.388 51.150 14.700 1.00 0.00 O +ATOM 4638 CB SER N 108 25.992 50.250 11.837 1.00 0.00 C +ATOM 4641 OG SER N 108 26.672 51.482 12.005 1.00 0.00 O +ATOM 4643 N VAL N 109 26.218 48.924 15.087 1.00 0.00 N +ATOM 4645 CA VAL N 109 26.963 48.894 16.345 1.00 0.00 C +ATOM 4647 C VAL N 109 28.281 48.260 16.005 1.00 0.00 C +ATOM 4648 O VAL N 109 28.343 47.048 15.791 1.00 0.00 O +ATOM 4649 CB VAL N 109 26.165 48.144 17.433 1.00 0.00 C +ATOM 4651 CG1 VAL N 109 26.927 48.083 18.746 1.00 0.00 C +ATOM 4655 CG2 VAL N 109 24.801 48.787 17.632 1.00 0.00 C +ATOM 4659 N THR N 110 29.323 49.088 15.860 1.00 0.00 N +ATOM 4661 CA THR N 110 30.622 48.604 15.394 1.00 0.00 C +ATOM 4663 C THR N 110 31.770 48.839 16.367 1.00 0.00 C +ATOM 4664 O THR N 110 31.733 49.771 17.180 1.00 0.00 O +ATOM 4665 CB THR N 110 30.983 49.265 14.022 1.00 0.00 C +ATOM 4667 OG1 THR N 110 31.344 50.643 14.183 1.00 0.00 O +ATOM 4669 CG2 THR N 110 29.874 49.118 12.960 1.00 0.00 C +ATOM 4673 N ASP N 111 32.804 47.977 16.236 1.00 0.00 N +ATOM 4675 CA ASP N 111 34.119 47.970 16.894 1.00 0.00 C +ATOM 4677 C ASP N 111 34.036 47.958 18.427 1.00 0.00 C +ATOM 4678 O ASP N 111 34.492 48.891 19.087 1.00 0.00 O +ATOM 4679 CB ASP N 111 34.967 49.149 16.380 1.00 0.00 C +ATOM 4682 CG ASP N 111 35.240 49.090 14.883 1.00 0.00 C +ATOM 4683 OD1 ASP N 111 34.578 48.270 14.176 1.00 0.00 O +ATOM 4684 OD2 ASP N 111 36.110 49.852 14.413 1.00 0.00 O +ATOM 4685 N PHE N 112 33.491 46.868 18.986 1.00 0.00 N +ATOM 4687 CA PHE N 112 33.342 46.723 20.430 1.00 0.00 C +ATOM 4689 C PHE N 112 33.947 45.394 20.932 1.00 0.00 C +ATOM 4690 O PHE N 112 34.093 44.436 20.158 1.00 0.00 O +ATOM 4691 CB PHE N 112 31.860 46.866 20.871 1.00 0.00 C +ATOM 4694 CG PHE N 112 30.884 45.880 20.257 1.00 0.00 C +ATOM 4695 CD1 PHE N 112 30.231 46.171 19.065 1.00 0.00 C +ATOM 4697 CD2 PHE N 112 30.602 44.668 20.885 1.00 0.00 C +ATOM 4699 CE1 PHE N 112 29.334 45.258 18.498 1.00 0.00 C +ATOM 4701 CE2 PHE N 112 29.708 43.755 20.314 1.00 0.00 C +ATOM 4703 CZ PHE N 112 29.073 44.061 19.132 1.00 0.00 C +ATOM 4705 N TYR N 113 34.304 45.365 22.242 1.00 0.00 N +ATOM 4707 CA TYR N 113 34.865 44.207 22.913 1.00 0.00 C +ATOM 4709 C TYR N 113 34.543 44.229 24.409 1.00 0.00 C +ATOM 4710 O TYR N 113 34.745 45.271 25.033 1.00 0.00 O +ATOM 4711 CB TYR N 113 36.384 44.133 22.700 1.00 0.00 C +ATOM 4714 CG TYR N 113 36.941 42.792 23.112 1.00 0.00 C +ATOM 4715 CD1 TYR N 113 36.871 41.697 22.259 1.00 0.00 C +ATOM 4717 CD2 TYR N 113 37.401 42.578 24.403 1.00 0.00 C +ATOM 4719 CE1 TYR N 113 37.329 40.445 22.653 1.00 0.00 C +ATOM 4721 CE2 TYR N 113 37.849 41.329 24.811 1.00 0.00 C +ATOM 4723 CZ TYR N 113 37.825 40.267 23.928 1.00 0.00 C +ATOM 4724 OH TYR N 113 38.281 39.037 24.326 1.00 0.00 O +ATOM 4726 N PRO N 114 34.098 43.112 25.046 1.00 0.00 N +ATOM 4727 CA PRO N 114 33.853 41.755 24.501 1.00 0.00 C +ATOM 4729 C PRO N 114 32.546 41.607 23.708 1.00 0.00 C +ATOM 4730 O PRO N 114 31.943 42.605 23.325 1.00 0.00 O +ATOM 4731 CB PRO N 114 33.843 40.884 25.764 1.00 0.00 C +ATOM 4734 CG PRO N 114 33.315 41.790 26.838 1.00 0.00 C +ATOM 4737 CD PRO N 114 33.834 43.164 26.503 1.00 0.00 C +ATOM 4740 N ALA N 115 32.109 40.343 23.494 1.00 0.00 N +ATOM 4742 CA ALA N 115 30.952 39.906 22.695 1.00 0.00 C +ATOM 4744 C ALA N 115 29.583 40.371 23.194 1.00 0.00 C +ATOM 4745 O ALA N 115 28.714 40.638 22.362 1.00 0.00 O +ATOM 4746 CB ALA N 115 30.946 38.390 22.595 1.00 0.00 C +ATOM 4750 N GLN N 116 29.372 40.404 24.525 1.00 0.00 N +ATOM 4752 CA GLN N 116 28.107 40.726 25.222 1.00 0.00 C +ATOM 4754 C GLN N 116 27.486 42.048 24.728 1.00 0.00 C +ATOM 4755 O GLN N 116 27.982 43.137 25.035 1.00 0.00 O +ATOM 4756 CB GLN N 116 28.306 40.753 26.752 1.00 0.00 C +ATOM 4759 CG GLN N 116 26.868 40.249 27.098 1.00 0.00 C +ATOM 4762 CD GLN N 116 25.746 41.308 26.919 1.00 0.00 C +ATOM 4763 OE1 GLN N 116 25.256 42.461 27.006 1.00 0.00 O +ATOM 4764 NE2 GLN N 116 26.971 41.855 26.947 1.00 0.00 N +ATOM 4767 N ILE N 117 26.410 41.926 23.934 1.00 0.00 N +ATOM 4769 CA ILE N 117 25.714 43.055 23.343 1.00 0.00 C +ATOM 4771 C ILE N 117 24.203 42.827 23.366 1.00 0.00 C +ATOM 4772 O ILE N 117 23.733 41.688 23.254 1.00 0.00 O +ATOM 4773 CB ILE N 117 26.239 43.292 21.893 1.00 0.00 C +ATOM 4775 CG1 ILE N 117 25.825 44.662 21.302 1.00 0.00 C +ATOM 4778 CG2 ILE N 117 25.935 42.123 20.947 1.00 0.00 C +ATOM 4782 CD1 ILE N 117 26.649 45.831 21.782 1.00 0.00 C +ATOM 4786 N LYS N 118 23.450 43.928 23.502 1.00 0.00 N +ATOM 4788 CA LYS N 118 21.995 43.956 23.452 1.00 0.00 C +ATOM 4790 C LYS N 118 21.596 45.238 22.779 1.00 0.00 C +ATOM 4791 O LYS N 118 21.986 46.318 23.238 1.00 0.00 O +ATOM 4792 CB LYS N 118 21.372 43.832 24.853 1.00 0.00 C +ATOM 4795 CG LYS N 118 21.376 42.303 24.995 1.00 0.00 C +ATOM 4798 CD LYS N 118 20.364 42.428 26.087 1.00 0.00 C +ATOM 4801 CE LYS N 118 19.386 41.506 26.672 1.00 0.00 C +ATOM 4804 NZ LYS N 118 19.345 42.937 26.896 1.00 0.00 N +ATOM 4808 N VAL N 119 20.865 45.128 21.659 1.00 0.00 N +ATOM 4810 CA VAL N 119 20.404 46.302 20.904 1.00 0.00 C +ATOM 4812 C VAL N 119 18.862 46.269 20.739 1.00 0.00 C +ATOM 4813 O VAL N 119 18.298 45.298 20.224 1.00 0.00 O +ATOM 4814 CB VAL N 119 21.103 46.490 19.524 1.00 0.00 C +ATOM 4816 CG1 VAL N 119 20.939 47.915 19.015 1.00 0.00 C +ATOM 4820 CG2 VAL N 119 22.583 46.112 19.556 1.00 0.00 C +ATOM 4824 N ARG N 120 18.208 47.357 21.169 1.00 0.00 N +ATOM 4826 CA ARG N 120 16.764 47.570 21.100 1.00 0.00 C +ATOM 4828 C ARG N 120 16.467 48.848 20.299 1.00 0.00 C +ATOM 4829 O ARG N 120 17.336 49.725 20.222 1.00 0.00 O +ATOM 4830 CB ARG N 120 16.180 47.663 22.523 1.00 0.00 C +ATOM 4833 CG ARG N 120 15.568 48.908 23.221 1.00 0.00 C +ATOM 4836 CD ARG N 120 15.761 48.775 24.717 1.00 0.00 C +ATOM 4839 NE ARG N 120 15.882 49.837 25.740 1.00 0.00 N +ATOM 4841 CZ ARG N 120 15.353 49.465 26.911 1.00 0.00 C +ATOM 4842 NH1 ARG N 120 15.986 48.620 27.790 1.00 0.00 N +ATOM 4845 NH2 ARG N 120 14.320 49.298 26.098 1.00 0.00 N +ATOM 4848 N TRP N 121 15.252 48.945 19.689 1.00 0.00 N +ATOM 4850 CA TRP N 121 14.799 50.098 18.897 1.00 0.00 C +ATOM 4852 C TRP N 121 13.739 50.918 19.639 1.00 0.00 C +ATOM 4853 O TRP N 121 13.299 50.547 20.726 1.00 0.00 O +ATOM 4854 CB TRP N 121 14.238 49.646 17.541 1.00 0.00 C +ATOM 4857 CG TRP N 121 15.236 49.586 16.419 1.00 0.00 C +ATOM 4858 CD1 TRP N 121 15.683 48.466 15.781 1.00 0.00 C +ATOM 4860 CD2 TRP N 121 15.867 50.698 15.768 1.00 0.00 C +ATOM 4861 NE1 TRP N 121 16.570 48.808 14.784 1.00 0.00 N +ATOM 4863 CE2 TRP N 121 16.700 50.171 14.751 1.00 0.00 C +ATOM 4864 CE3 TRP N 121 15.831 52.090 15.958 1.00 0.00 C +ATOM 4866 CZ2 TRP N 121 17.464 50.989 13.910 1.00 0.00 C +ATOM 4868 CZ3 TRP N 121 16.601 52.897 15.133 1.00 0.00 C +ATOM 4870 CH2 TRP N 121 17.419 52.346 14.135 1.00 0.00 C +ATOM 4872 N GLN N 122 8.134 56.751 21.298 1.00 0.00 N +ATOM 4874 CA GLN N 122 7.771 55.413 20.841 1.00 0.00 C +ATOM 4876 C GLN N 122 8.121 54.341 21.909 1.00 0.00 C +ATOM 4877 O GLN N 122 8.535 54.684 23.022 1.00 0.00 O +ATOM 4878 CB GLN N 122 8.465 55.110 19.498 1.00 0.00 C +ATOM 4881 CG GLN N 122 8.316 55.345 18.017 1.00 0.00 C +ATOM 4884 CD GLN N 122 7.823 54.008 17.683 1.00 0.00 C +ATOM 4885 OE1 GLN N 122 6.662 54.073 17.862 1.00 0.00 O +ATOM 4886 NE2 GLN N 122 8.507 53.015 18.317 1.00 0.00 N +ATOM 4889 N GLU N 123 7.911 53.051 21.568 1.00 0.00 N +ATOM 4891 CA GLU N 123 8.212 51.878 22.399 1.00 0.00 C +ATOM 4893 C GLU N 123 8.978 50.826 21.563 1.00 0.00 C +ATOM 4894 O GLU N 123 8.993 50.933 20.331 1.00 0.00 O +ATOM 4895 CB GLU N 123 6.922 51.284 22.983 1.00 0.00 C +ATOM 4898 CG GLU N 123 6.917 50.777 24.412 1.00 0.00 C +ATOM 4901 CD GLU N 123 6.481 49.447 23.913 1.00 0.00 C +ATOM 4902 OE1 GLU N 123 7.201 48.586 24.495 1.00 0.00 O +ATOM 4903 OE2 GLU N 123 6.300 49.721 22.705 1.00 0.00 O +ATOM 4904 N GLU N 124 9.631 49.831 22.222 1.00 0.00 N +ATOM 4906 CA GLU N 124 10.386 48.762 21.541 1.00 0.00 C +ATOM 4908 C GLU N 124 9.437 47.911 20.667 1.00 0.00 C +ATOM 4909 O GLU N 124 8.309 47.639 21.081 1.00 0.00 O +ATOM 4910 CB GLU N 124 11.141 47.884 22.554 1.00 0.00 C +ATOM 4913 CG GLU N 124 12.371 48.589 22.277 1.00 0.00 C +ATOM 4916 CD GLU N 124 12.794 47.248 21.819 1.00 0.00 C +ATOM 4917 OE1 GLU N 124 12.289 46.230 22.427 1.00 0.00 O +ATOM 4918 OE2 GLU N 124 13.861 47.740 22.048 1.00 0.00 O +ATOM 4919 N THR N 125 9.877 47.542 19.449 1.00 0.00 N +ATOM 4921 CA THR N 125 9.066 46.785 18.489 1.00 0.00 C +ATOM 4923 C THR N 125 9.470 45.297 18.409 1.00 0.00 C +ATOM 4924 O THR N 125 10.504 44.896 18.947 1.00 0.00 O +ATOM 4925 CB THR N 125 9.170 47.447 17.104 1.00 0.00 C +ATOM 4927 CG2 THR N 125 8.506 46.203 16.587 1.00 0.00 C +ATOM 4931 OG1 THR N 125 8.039 47.316 17.964 1.00 0.00 O +ATOM 4933 N THR N 126 8.629 44.490 17.731 1.00 0.00 N +ATOM 4935 CA THR N 126 8.824 43.060 17.482 1.00 0.00 C +ATOM 4937 C THR N 126 8.524 42.786 15.977 1.00 0.00 C +ATOM 4938 O THR N 126 7.404 42.432 15.584 1.00 0.00 O +ATOM 4939 CB THR N 126 7.992 42.222 18.459 1.00 0.00 C +ATOM 4941 CG2 THR N 126 6.894 43.177 18.850 1.00 0.00 C +ATOM 4945 OG1 THR N 126 8.907 41.520 19.219 1.00 0.00 O +ATOM 4947 N GLY N 127 9.548 43.020 15.163 1.00 0.00 N +ATOM 4949 CA GLY N 127 9.549 42.860 13.713 1.00 0.00 C +ATOM 4952 C GLY N 127 10.856 43.350 13.110 1.00 0.00 C +ATOM 4953 O GLY N 127 10.867 43.865 11.986 1.00 0.00 O +ATOM 4954 N VAL N 128 11.976 43.191 13.872 1.00 0.00 N +ATOM 4956 CA VAL N 128 13.336 43.628 13.518 1.00 0.00 C +ATOM 4958 C VAL N 128 14.189 42.476 12.981 1.00 0.00 C +ATOM 4959 O VAL N 128 14.213 41.392 13.570 1.00 0.00 O +ATOM 4960 CB VAL N 128 14.074 44.325 14.696 1.00 0.00 C +ATOM 4962 CG1 VAL N 128 13.615 45.760 14.866 1.00 0.00 C +ATOM 4966 CG2 VAL N 128 13.939 43.548 16.009 1.00 0.00 C +ATOM 4970 N VAL N 129 14.921 42.733 11.887 1.00 0.00 N +ATOM 4972 CA VAL N 129 15.830 41.760 11.291 1.00 0.00 C +ATOM 4974 C VAL N 129 17.260 42.129 11.701 1.00 0.00 C +ATOM 4975 O VAL N 129 17.733 43.213 11.351 1.00 0.00 O +ATOM 4976 CB VAL N 129 15.664 41.682 9.761 1.00 0.00 C +ATOM 4978 CG1 VAL N 129 15.957 40.233 10.027 1.00 0.00 C +ATOM 4982 CG2 VAL N 129 16.757 42.745 9.759 1.00 0.00 C +ATOM 4986 N SER N 130 17.929 41.255 12.482 1.00 0.00 N +ATOM 4988 CA SER N 130 19.285 41.507 12.985 1.00 0.00 C +ATOM 4990 C SER N 130 20.304 40.536 12.406 1.00 0.00 C +ATOM 4991 O SER N 130 19.982 39.374 12.134 1.00 0.00 O +ATOM 4992 CB SER N 130 19.320 41.430 14.515 1.00 0.00 C +ATOM 4995 OG SER N 130 20.625 41.618 15.042 1.00 0.00 O +ATOM 4997 N THR N 131 21.555 41.019 12.254 1.00 0.00 N +ATOM 4999 CA THR N 131 22.679 40.207 11.790 1.00 0.00 C +ATOM 5001 C THR N 131 23.145 39.359 12.955 1.00 0.00 C +ATOM 5002 O THR N 131 22.935 39.774 14.099 1.00 0.00 O +ATOM 5003 CB THR N 131 23.857 41.082 11.269 1.00 0.00 C +ATOM 5005 OG1 THR N 131 24.465 41.809 12.341 1.00 0.00 O +ATOM 5007 CG2 THR N 131 23.474 41.999 10.132 1.00 0.00 C +ATOM 5011 N PRO N 132 23.828 38.216 12.749 1.00 0.00 N +ATOM 5012 CA PRO N 132 24.386 37.521 13.918 1.00 0.00 C +ATOM 5014 C PRO N 132 25.621 38.308 14.390 1.00 0.00 C +ATOM 5015 O PRO N 132 26.058 39.221 13.676 1.00 0.00 O +ATOM 5016 CB PRO N 132 24.722 36.121 13.380 1.00 0.00 C +ATOM 5019 CG PRO N 132 24.388 36.139 11.894 1.00 0.00 C +ATOM 5022 CD PRO N 132 24.235 37.563 11.486 1.00 0.00 C +ATOM 5025 N LEU N 133 26.174 38.007 15.574 1.00 0.00 N +ATOM 5027 CA LEU N 133 27.362 38.724 16.033 1.00 0.00 C +ATOM 5029 C LEU N 133 28.509 38.531 15.020 1.00 0.00 C +ATOM 5030 O LEU N 133 28.821 37.402 14.643 1.00 0.00 O +ATOM 5031 CB LEU N 133 27.765 38.264 17.436 1.00 0.00 C +ATOM 5034 CG LEU N 133 28.883 39.033 18.145 1.00 0.00 C +ATOM 5036 CD1 LEU N 133 28.426 40.424 18.585 1.00 0.00 C +ATOM 5040 CD2 LEU N 133 29.356 38.267 19.343 1.00 0.00 C +ATOM 5044 N ILE N 134 29.055 39.644 14.518 1.00 0.00 N +ATOM 5046 CA ILE N 134 30.109 39.646 13.507 1.00 0.00 C +ATOM 5048 C ILE N 134 31.457 39.760 14.171 1.00 0.00 C +ATOM 5049 O ILE N 134 31.732 40.770 14.810 1.00 0.00 O +ATOM 5050 CB ILE N 134 29.892 40.803 12.481 1.00 0.00 C +ATOM 5052 CG1 ILE N 134 28.452 40.854 11.897 1.00 0.00 C +ATOM 5055 CG2 ILE N 134 30.985 40.873 11.414 1.00 0.00 C +ATOM 5059 CD1 ILE N 134 27.973 39.644 10.976 1.00 0.00 C +ATOM 5063 N ARG N 135 32.307 38.743 13.998 1.00 0.00 N +ATOM 5065 CA ARG N 135 33.670 38.748 14.522 1.00 0.00 C +ATOM 5067 C ARG N 135 34.581 39.286 13.433 1.00 0.00 C +ATOM 5068 O ARG N 135 34.759 38.626 12.408 1.00 0.00 O +ATOM 5069 CB ARG N 135 34.082 37.339 14.965 1.00 0.00 C +ATOM 5072 CG ARG N 135 35.507 37.236 15.509 1.00 0.00 C +ATOM 5075 CD ARG N 135 35.920 35.795 15.723 1.00 0.00 C +ATOM 5078 NE ARG N 135 35.032 35.099 16.665 1.00 0.00 N +ATOM 5080 CZ ARG N 135 35.194 35.094 17.987 1.00 0.00 C +ATOM 5081 NH1 ARG N 135 36.206 35.748 18.541 1.00 0.00 N +ATOM 5084 NH2 ARG N 135 34.335 34.444 18.767 1.00 0.00 N +ATOM 5087 N ASN N 136 35.113 40.506 13.623 1.00 0.00 N +ATOM 5089 CA ASN N 136 35.996 41.172 12.655 1.00 0.00 C +ATOM 5091 C ASN N 136 37.401 40.519 12.591 1.00 0.00 C +ATOM 5092 O ASN N 136 38.076 40.640 11.567 1.00 0.00 O +ATOM 5093 CB ASN N 136 36.121 42.663 12.980 1.00 0.00 C +ATOM 5096 CG ASN N 136 34.850 43.452 12.835 1.00 0.00 C +ATOM 5097 OD1 ASN N 136 33.924 43.084 12.101 1.00 0.00 O +ATOM 5098 ND2 ASN N 136 34.790 44.586 13.506 1.00 0.00 N +ATOM 5101 N GLY N 137 37.809 39.839 13.670 1.00 0.00 N +ATOM 5103 CA GLY N 137 39.081 39.139 13.781 1.00 0.00 C +ATOM 5106 C GLY N 137 40.240 39.980 14.263 1.00 0.00 C +ATOM 5107 O GLY N 137 41.362 39.487 14.290 1.00 0.00 O +ATOM 5108 N ASP N 138 39.998 41.242 14.641 1.00 0.00 N +ATOM 5110 CA ASP N 138 41.027 42.165 15.132 1.00 0.00 C +ATOM 5112 C ASP N 138 40.777 42.542 16.614 1.00 0.00 C +ATOM 5113 O ASP N 138 41.221 43.610 17.075 1.00 0.00 O +ATOM 5114 CB ASP N 138 41.088 43.416 14.237 1.00 0.00 C +ATOM 5117 CG ASP N 138 39.821 44.248 14.159 1.00 0.00 C +ATOM 5118 OD1 ASP N 138 38.785 43.807 14.691 1.00 0.00 O +ATOM 5119 OD2 ASP N 138 39.869 45.344 13.569 1.00 0.00 O +ATOM 5120 N TRP N 139 40.084 41.622 17.355 1.00 0.00 N +ATOM 5122 CA TRP N 139 39.642 41.704 18.756 1.00 0.00 C +ATOM 5124 C TRP N 139 38.470 42.696 18.897 1.00 0.00 C +ATOM 5125 O TRP N 139 38.217 43.205 19.983 1.00 0.00 O +ATOM 5126 CB TRP N 139 40.794 42.001 19.741 1.00 0.00 C +ATOM 5129 CG TRP N 139 41.772 40.860 19.834 1.00 0.00 C +ATOM 5130 CD1 TRP N 139 42.707 40.502 18.901 1.00 0.00 C +ATOM 5132 CD2 TRP N 139 41.863 39.886 20.884 1.00 0.00 C +ATOM 5133 NE1 TRP N 139 43.363 39.360 19.303 1.00 0.00 N +ATOM 5135 CE2 TRP N 139 42.868 38.963 20.518 1.00 0.00 C +ATOM 5136 CE3 TRP N 139 41.194 39.701 22.101 1.00 0.00 C +ATOM 5138 CZ2 TRP N 139 43.221 37.878 21.326 1.00 0.00 C +ATOM 5140 CZ3 TRP N 139 41.543 38.619 22.899 1.00 0.00 C +ATOM 5142 CH2 TRP N 139 42.536 37.713 22.499 1.00 0.00 C +ATOM 5144 N THR N 140 37.729 42.936 17.807 1.00 0.00 N +ATOM 5146 CA THR N 140 36.534 43.788 17.809 1.00 0.00 C +ATOM 5148 C THR N 140 35.388 43.043 17.111 1.00 0.00 C +ATOM 5149 O THR N 140 35.619 42.230 16.202 1.00 0.00 O +ATOM 5150 CB THR N 140 36.753 45.196 17.180 1.00 0.00 C +ATOM 5152 OG1 THR N 140 37.005 45.093 15.788 1.00 0.00 O +ATOM 5154 CG2 THR N 140 37.848 46.001 17.851 1.00 0.00 C +ATOM 5158 N PHE N 141 34.157 43.313 17.561 1.00 0.00 N +ATOM 5160 CA PHE N 141 32.943 42.750 16.999 1.00 0.00 C +ATOM 5162 C PHE N 141 32.146 43.852 16.357 1.00 0.00 C +ATOM 5163 O PHE N 141 32.427 45.039 16.553 1.00 0.00 O +ATOM 5164 CB PHE N 141 32.089 42.025 18.067 1.00 0.00 C +ATOM 5167 CG PHE N 141 32.689 40.761 18.641 1.00 0.00 C +ATOM 5168 CD1 PHE N 141 32.591 39.553 17.960 1.00 0.00 C +ATOM 5170 CD2 PHE N 141 33.344 40.776 19.864 1.00 0.00 C +ATOM 5172 CE1 PHE N 141 33.148 38.387 18.487 1.00 0.00 C +ATOM 5174 CE2 PHE N 141 33.902 39.611 20.385 1.00 0.00 C +ATOM 5176 CZ PHE N 141 33.799 38.425 19.688 1.00 0.00 C +ATOM 5178 N GLN N 142 31.097 43.441 15.640 1.00 0.00 N +ATOM 5180 CA GLN N 142 30.143 44.237 14.898 1.00 0.00 C +ATOM 5182 C GLN N 142 28.773 43.537 14.988 1.00 0.00 C +ATOM 5183 O GLN N 142 28.718 42.320 15.163 1.00 0.00 O +ATOM 5184 CB GLN N 142 30.659 44.325 13.449 1.00 0.00 C +ATOM 5187 CG GLN N 142 29.920 45.275 12.508 1.00 0.00 C +ATOM 5190 CD GLN N 142 30.595 45.329 11.158 1.00 0.00 C +ATOM 5191 OE1 GLN N 142 31.620 44.672 10.914 1.00 0.00 O +ATOM 5192 NE2 GLN N 142 30.049 46.137 10.248 1.00 0.00 N +ATOM 5195 N ILE N 143 27.677 44.312 14.927 1.00 0.00 N +ATOM 5197 CA ILE N 143 26.293 43.836 14.922 1.00 0.00 C +ATOM 5199 C ILE N 143 25.445 44.923 14.296 1.00 0.00 C +ATOM 5200 O ILE N 143 25.515 46.082 14.716 1.00 0.00 O +ATOM 5201 CB ILE N 143 25.744 43.355 16.298 1.00 0.00 C +ATOM 5203 CG1 ILE N 143 24.408 42.606 16.139 1.00 0.00 C +ATOM 5206 CG2 ILE N 143 25.663 44.457 17.380 1.00 0.00 C +ATOM 5210 CD1 ILE N 143 24.497 41.174 16.363 1.00 0.00 C +ATOM 5214 N LEU N 144 24.683 44.561 13.257 1.00 0.00 N +ATOM 5216 CA LEU N 144 23.829 45.509 12.552 1.00 0.00 C +ATOM 5218 C LEU N 144 22.377 45.101 12.716 1.00 0.00 C +ATOM 5219 O LEU N 144 22.027 43.945 12.459 1.00 0.00 O +ATOM 5220 CB LEU N 144 24.195 45.612 11.058 1.00 0.00 C +ATOM 5223 CG LEU N 144 25.663 45.511 10.645 1.00 0.00 C +ATOM 5225 CD1 LEU N 144 25.769 45.417 9.143 1.00 0.00 C +ATOM 5229 CD2 LEU N 144 26.469 46.697 11.142 1.00 0.00 C +ATOM 5233 N VAL N 145 21.528 46.022 13.167 1.00 0.00 N +ATOM 5235 CA VAL N 145 20.137 45.658 13.394 1.00 0.00 C +ATOM 5237 C VAL N 145 19.237 46.624 12.620 1.00 0.00 C +ATOM 5238 O VAL N 145 19.164 47.818 12.926 1.00 0.00 O +ATOM 5239 CB VAL N 145 19.800 45.517 14.913 1.00 0.00 C +ATOM 5241 CG1 VAL N 145 20.492 46.580 15.761 1.00 0.00 C +ATOM 5245 CG2 VAL N 145 18.296 45.464 15.182 1.00 0.00 C +ATOM 5249 N MET N 146 18.605 46.079 11.559 1.00 0.00 N +ATOM 5251 CA MET N 146 17.700 46.762 10.645 1.00 0.00 C +ATOM 5253 C MET N 146 16.287 46.828 11.243 1.00 0.00 C +ATOM 5254 O MET N 146 15.950 46.059 12.154 1.00 0.00 O +ATOM 5255 CB MET N 146 17.688 46.037 9.289 1.00 0.00 C +ATOM 5258 CG MET N 146 16.249 46.367 9.296 1.00 0.00 C +ATOM 5261 SD MET N 146 15.887 45.005 8.172 1.00 0.00 S +ATOM 5262 CE MET N 146 17.238 43.780 8.076 1.00 0.00 C +ATOM 5266 N LEU N 147 15.472 47.767 10.743 1.00 0.00 N +ATOM 5268 CA LEU N 147 14.082 47.994 11.151 1.00 0.00 C +ATOM 5270 C LEU N 147 13.315 48.587 9.963 1.00 0.00 C +ATOM 5271 O LEU N 147 13.821 49.509 9.315 1.00 0.00 O +ATOM 5272 CB LEU N 147 14.029 48.926 12.380 1.00 0.00 C +ATOM 5275 CG LEU N 147 12.675 49.516 12.755 1.00 0.00 C +ATOM 5277 CD1 LEU N 147 12.286 49.126 14.151 1.00 0.00 C +ATOM 5281 CD2 LEU N 147 12.687 51.018 12.615 1.00 0.00 C +ATOM 5285 N GLU N 148 12.103 48.054 9.679 1.00 0.00 N +ATOM 5287 CA GLU N 148 11.237 48.527 8.592 1.00 0.00 C +ATOM 5289 C GLU N 148 10.568 49.847 8.992 1.00 0.00 C +ATOM 5290 O GLU N 148 10.074 49.961 10.121 1.00 0.00 O +ATOM 5291 CB GLU N 148 10.189 47.465 8.222 1.00 0.00 C +ATOM 5294 CG GLU N 148 10.255 46.641 6.945 1.00 0.00 C +ATOM 5297 CD GLU N 148 9.084 45.842 6.377 1.00 0.00 C +ATOM 5298 OE1 GLU N 148 8.776 46.268 5.266 1.00 0.00 O +ATOM 5299 OE2 GLU N 148 8.316 45.044 6.965 1.00 0.00 O +ATOM 5300 N MET N 149 10.642 50.858 8.077 1.00 0.00 N +ATOM 5302 CA MET N 149 10.125 52.239 8.181 1.00 0.00 C +ATOM 5304 C MET N 149 10.572 52.918 9.492 1.00 0.00 C +ATOM 5305 O MET N 149 11.577 53.632 9.519 1.00 0.00 O +ATOM 5306 CB MET N 149 8.589 52.290 8.039 1.00 0.00 C +ATOM 5309 CG MET N 149 8.070 53.622 7.506 1.00 0.00 C +ATOM 5312 SD MET N 149 7.136 54.596 8.719 1.00 0.00 S +ATOM 5313 CE MET N 149 6.913 56.107 7.817 1.00 0.00 C +ATOM 5317 N ARG N 150 5.885 60.316 10.321 1.00 0.00 N +ATOM 5319 CA ARG N 150 5.077 61.441 10.783 1.00 0.00 C +ATOM 5321 C ARG N 150 5.717 62.838 10.516 1.00 0.00 C +ATOM 5322 O ARG N 150 4.967 63.744 10.151 1.00 0.00 O +ATOM 5323 CB ARG N 150 4.723 61.311 12.271 1.00 0.00 C +ATOM 5326 CG ARG N 150 3.813 62.547 12.394 1.00 0.00 C +ATOM 5329 CD ARG N 150 3.614 63.059 13.774 1.00 0.00 C +ATOM 5332 NE ARG N 150 2.200 63.110 13.370 1.00 0.00 N +ATOM 5334 CZ ARG N 150 1.562 64.199 12.926 1.00 0.00 C +ATOM 5335 NH1 ARG N 150 0.557 64.823 13.619 1.00 0.00 N +ATOM 5338 NH2 ARG N 150 2.326 64.821 12.033 1.00 0.00 N +ATOM 5341 N GLY N 151 7.028 63.055 10.721 1.00 0.00 N +ATOM 5343 CA GLY N 151 8.060 62.104 11.127 1.00 0.00 C +ATOM 5346 C GLY N 151 8.344 62.043 12.613 1.00 0.00 C +ATOM 5347 O GLY N 151 8.928 62.970 13.181 1.00 0.00 O +ATOM 5348 N ASP N 152 7.958 60.918 13.239 1.00 0.00 N +ATOM 5350 CA ASP N 152 8.188 60.615 14.654 1.00 0.00 C +ATOM 5352 C ASP N 152 9.699 60.322 14.910 1.00 0.00 C +ATOM 5353 O ASP N 152 10.452 60.087 13.953 1.00 0.00 O +ATOM 5354 CB ASP N 152 7.291 59.445 15.133 1.00 0.00 C +ATOM 5357 CG ASP N 152 6.952 58.390 14.091 1.00 0.00 C +ATOM 5358 OD1 ASP N 152 6.262 58.728 13.108 1.00 0.00 O +ATOM 5359 OD2 ASP N 152 7.312 57.211 14.300 1.00 0.00 O +ATOM 5360 N VAL N 153 10.134 60.370 16.197 1.00 0.00 N +ATOM 5362 CA VAL N 153 11.537 60.186 16.587 1.00 0.00 C +ATOM 5364 C VAL N 153 11.891 58.701 16.822 1.00 0.00 C +ATOM 5365 O VAL N 153 11.362 58.051 17.736 1.00 0.00 O +ATOM 5366 CB VAL N 153 11.908 61.042 17.823 1.00 0.00 C +ATOM 5368 CG1 VAL N 153 12.350 62.495 18.188 1.00 0.00 C +ATOM 5372 CG2 VAL N 153 11.673 60.146 19.046 1.00 0.00 C +ATOM 5376 N TYR N 154 12.823 58.191 15.985 1.00 0.00 N +ATOM 5378 CA TYR N 154 13.352 56.826 16.021 1.00 0.00 C +ATOM 5380 C TYR N 154 14.638 56.789 16.862 1.00 0.00 C +ATOM 5381 O TYR N 154 15.574 57.550 16.589 1.00 0.00 O +ATOM 5382 CB TYR N 154 13.621 56.305 14.596 1.00 0.00 C +ATOM 5385 CG TYR N 154 12.377 55.926 13.825 1.00 0.00 C +ATOM 5386 CD1 TYR N 154 11.761 54.693 14.018 1.00 0.00 C +ATOM 5388 CD2 TYR N 154 11.840 56.780 12.866 1.00 0.00 C +ATOM 5390 CE1 TYR N 154 10.615 54.337 13.307 1.00 0.00 C +ATOM 5392 CE2 TYR N 154 10.697 56.433 12.146 1.00 0.00 C +ATOM 5394 CZ TYR N 154 10.088 55.209 12.369 1.00 0.00 C +ATOM 5395 OH TYR N 154 8.955 54.862 11.672 1.00 0.00 O +ATOM 5397 N THR N 155 14.681 55.916 17.882 1.00 0.00 N +ATOM 5399 CA THR N 155 15.837 55.816 18.769 1.00 0.00 C +ATOM 5401 C THR N 155 16.365 54.394 18.858 1.00 0.00 C +ATOM 5402 O THR N 155 15.584 53.443 18.963 1.00 0.00 O +ATOM 5403 CB THR N 155 15.491 56.344 20.166 1.00 0.00 C +ATOM 5405 OG1 THR N 155 14.140 55.996 20.484 1.00 0.00 O +ATOM 5407 CG2 THR N 155 15.683 57.851 20.284 1.00 0.00 C +ATOM 5411 N CYS N 156 17.708 54.266 18.823 1.00 0.00 N +ATOM 5413 CA CYS N 156 18.435 53.005 18.955 1.00 0.00 C +ATOM 5415 C CYS N 156 19.104 52.964 20.343 1.00 0.00 C +ATOM 5416 O CYS N 156 19.834 53.893 20.694 1.00 0.00 O +ATOM 5417 CB CYS N 156 19.449 52.835 17.826 1.00 0.00 C +ATOM 5420 SG CYS N 156 20.118 51.159 17.687 1.00 0.00 S +ATOM 5421 N HIS N 157 18.794 51.943 21.159 1.00 0.00 N +ATOM 5423 CA HIS N 157 19.355 51.844 22.503 1.00 0.00 C +ATOM 5425 C HIS N 157 20.218 50.618 22.615 1.00 0.00 C +ATOM 5426 O HIS N 157 19.712 49.490 22.581 1.00 0.00 O +ATOM 5427 CB HIS N 157 18.267 51.843 23.571 1.00 0.00 C +ATOM 5430 CG HIS N 157 18.424 52.947 24.573 1.00 0.00 C +ATOM 5431 ND1 HIS N 157 17.762 54.159 24.427 1.00 0.00 N +ATOM 5433 CD2 HIS N 157 19.158 52.985 25.710 1.00 0.00 C +ATOM 5435 CE1 HIS N 157 18.110 54.884 25.479 1.00 0.00 C +ATOM 5437 NE2 HIS N 157 18.950 54.222 26.278 1.00 0.00 N +ATOM 5438 N VAL N 158 21.538 50.848 22.738 1.00 0.00 N +ATOM 5440 CA VAL N 158 22.554 49.805 22.807 1.00 0.00 C +ATOM 5442 C VAL N 158 23.139 49.697 24.218 1.00 0.00 C +ATOM 5443 O VAL N 158 23.420 50.708 24.871 1.00 0.00 O +ATOM 5444 CB VAL N 158 23.680 50.022 21.763 1.00 0.00 C +ATOM 5446 CG1 VAL N 158 24.412 48.725 21.477 1.00 0.00 C +ATOM 5450 CG2 VAL N 158 23.137 50.597 20.469 1.00 0.00 C +ATOM 5454 N GLU N 159 23.347 48.449 24.658 1.00 0.00 N +ATOM 5456 CA GLU N 159 23.925 48.101 25.945 1.00 0.00 C +ATOM 5458 C GLU N 159 25.156 47.211 25.759 1.00 0.00 C +ATOM 5459 O GLU N 159 25.118 46.248 24.980 1.00 0.00 O +ATOM 5460 CB GLU N 159 22.882 47.403 26.805 1.00 0.00 C +ATOM 5463 CG GLU N 159 22.694 48.076 28.152 1.00 0.00 C +ATOM 5466 CD GLU N 159 21.254 48.316 28.545 1.00 0.00 C +ATOM 5467 OE1 GLU N 159 20.390 47.464 28.234 1.00 0.00 O +ATOM 5468 OE2 GLU N 159 20.995 49.360 29.184 1.00 0.00 O +ATOM 5469 N HIS N 160 26.248 47.543 26.475 1.00 0.00 N +ATOM 5471 CA HIS N 160 27.522 46.820 26.411 1.00 0.00 C +ATOM 5473 C HIS N 160 28.278 46.994 27.757 1.00 0.00 C +ATOM 5474 O HIS N 160 28.110 48.039 28.399 1.00 0.00 O +ATOM 5475 CB HIS N 160 28.347 47.337 25.204 1.00 0.00 C +ATOM 5478 CG HIS N 160 29.657 46.638 24.965 1.00 0.00 C +ATOM 5479 ND1 HIS N 160 30.850 47.176 25.404 1.00 0.00 N +ATOM 5481 CD2 HIS N 160 29.917 45.481 24.314 1.00 0.00 C +ATOM 5483 CE1 HIS N 160 31.786 46.328 25.027 1.00 0.00 C +ATOM 5485 NE2 HIS N 160 31.272 45.290 24.375 1.00 0.00 N +ATOM 5486 N PRO N 161 29.114 46.006 28.195 1.00 0.00 N +ATOM 5487 CA PRO N 161 29.808 46.132 29.495 1.00 0.00 C +ATOM 5489 C PRO N 161 30.724 47.353 29.662 1.00 0.00 C +ATOM 5490 O PRO N 161 30.903 47.799 30.801 1.00 0.00 O +ATOM 5491 CB PRO N 161 30.636 44.852 29.569 1.00 0.00 C +ATOM 5494 CG PRO N 161 29.882 43.877 28.749 1.00 0.00 C +ATOM 5497 CD PRO N 161 29.388 44.683 27.594 1.00 0.00 C +ATOM 5500 N SER N 162 31.291 47.897 28.558 1.00 0.00 N +ATOM 5502 CA SER N 162 32.184 49.065 28.601 1.00 0.00 C +ATOM 5504 C SER N 162 31.472 50.360 29.039 1.00 0.00 C +ATOM 5505 O SER N 162 32.121 51.268 29.566 1.00 0.00 O +ATOM 5506 CB SER N 162 32.820 49.296 27.236 1.00 0.00 C +ATOM 5509 OG SER N 162 31.826 49.606 26.278 1.00 0.00 O +ATOM 5511 N LEU N 163 30.148 50.440 28.805 1.00 0.00 N +ATOM 5513 CA LEU N 163 29.328 51.617 29.068 1.00 0.00 C +ATOM 5515 C LEU N 163 28.754 51.625 30.470 1.00 0.00 C +ATOM 5516 O LEU N 163 28.231 50.605 30.937 1.00 0.00 O +ATOM 5517 CB LEU N 163 28.172 51.695 28.046 1.00 0.00 C +ATOM 5520 CG LEU N 163 28.505 51.443 26.572 1.00 0.00 C +ATOM 5522 CD1 LEU N 163 27.269 51.074 25.802 1.00 0.00 C +ATOM 5526 CD2 LEU N 163 29.215 52.628 25.946 1.00 0.00 C +ATOM 5530 N GLN N 164 28.832 52.798 31.133 1.00 0.00 N +ATOM 5532 CA GLN N 164 28.267 53.030 32.471 1.00 0.00 C +ATOM 5534 C GLN N 164 26.774 53.307 32.354 1.00 0.00 C +ATOM 5535 O GLN N 164 26.020 53.083 33.300 1.00 0.00 O +ATOM 5536 CB GLN N 164 28.976 54.190 33.189 1.00 0.00 C +ATOM 5539 CG GLN N 164 29.884 53.699 34.320 1.00 0.00 C +ATOM 5542 CD GLN N 164 30.319 54.794 35.263 1.00 0.00 C +ATOM 5543 OE1 GLN N 164 31.496 55.168 35.314 1.00 0.00 O +ATOM 5544 NE2 GLN N 164 29.389 55.303 36.064 1.00 0.00 N +ATOM 5547 N ASN N 165 26.364 53.797 31.178 1.00 0.00 N +ATOM 5549 CA ASN N 165 24.990 54.106 30.801 1.00 0.00 C +ATOM 5551 C ASN N 165 24.785 53.754 29.319 1.00 0.00 C +ATOM 5552 O ASN N 165 25.695 53.996 28.521 1.00 0.00 O +ATOM 5553 CB ASN N 165 24.661 55.579 31.073 1.00 0.00 C +ATOM 5556 CG ASN N 165 24.563 55.935 32.544 1.00 0.00 C +ATOM 5557 OD1 ASN N 165 25.453 56.580 33.111 1.00 0.00 O +ATOM 5558 ND2 ASN N 165 23.468 55.542 33.194 1.00 0.00 N +ATOM 5561 N PRO N 166 23.623 53.168 28.926 1.00 0.00 N +ATOM 5562 CA PRO N 166 23.430 52.791 27.512 1.00 0.00 C +ATOM 5564 C PRO N 166 23.474 53.986 26.570 1.00 0.00 C +ATOM 5565 O PRO N 166 22.988 55.060 26.918 1.00 0.00 O +ATOM 5566 CB PRO N 166 22.045 52.135 27.506 1.00 0.00 C +ATOM 5569 CG PRO N 166 21.361 52.662 28.732 1.00 0.00 C +ATOM 5572 CD PRO N 166 22.451 52.788 29.741 1.00 0.00 C +ATOM 5575 N ILE N 167 24.099 53.809 25.400 1.00 0.00 N +ATOM 5577 CA ILE N 167 24.226 54.864 24.390 1.00 0.00 C +ATOM 5579 C ILE N 167 22.949 54.892 23.525 1.00 0.00 C +ATOM 5580 O ILE N 167 22.537 53.859 22.988 1.00 0.00 O +ATOM 5581 CB ILE N 167 25.533 54.727 23.547 1.00 0.00 C +ATOM 5583 CG1 ILE N 167 25.588 55.748 22.378 1.00 0.00 C +ATOM 5586 CG2 ILE N 167 25.764 53.291 23.059 1.00 0.00 C +ATOM 5590 CD1 ILE N 167 26.978 56.311 22.047 1.00 0.00 C +ATOM 5594 N ILE N 168 22.319 56.079 23.432 1.00 0.00 N +ATOM 5596 CA ILE N 168 21.120 56.302 22.630 1.00 0.00 C +ATOM 5598 C ILE N 168 21.471 57.192 21.437 1.00 0.00 C +ATOM 5599 O ILE N 168 22.173 58.190 21.598 1.00 0.00 O +ATOM 5600 CB ILE N 168 19.986 56.907 23.474 1.00 0.00 C +ATOM 5602 CG2 ILE N 168 19.146 58.003 22.915 1.00 0.00 C +ATOM 5606 CG1 ILE N 168 19.045 55.871 23.989 1.00 0.00 C +ATOM 5609 CD1 ILE N 168 18.602 56.370 25.357 1.00 0.00 C +ATOM 5613 N VAL N 169 21.016 56.797 20.237 1.00 0.00 N +ATOM 5615 CA VAL N 169 21.233 57.506 18.965 1.00 0.00 C +ATOM 5617 C VAL N 169 19.850 57.788 18.369 1.00 0.00 C +ATOM 5618 O VAL N 169 19.041 56.865 18.241 1.00 0.00 O +ATOM 5619 CB VAL N 169 22.171 56.714 18.000 1.00 0.00 C +ATOM 5621 CG1 VAL N 169 22.223 57.349 16.609 1.00 0.00 C +ATOM 5625 CG2 VAL N 169 23.579 56.600 18.580 1.00 0.00 C +ATOM 5629 N GLU N 170 19.564 59.063 18.051 1.00 0.00 N +ATOM 5631 CA GLU N 170 18.247 59.458 17.543 1.00 0.00 C +ATOM 5633 C GLU N 170 18.233 59.801 16.035 1.00 0.00 C +ATOM 5634 O GLU N 170 19.265 60.132 15.439 1.00 0.00 O +ATOM 5635 CB GLU N 170 17.663 60.633 18.360 1.00 0.00 C +ATOM 5638 CG GLU N 170 18.321 61.985 18.118 1.00 0.00 C +ATOM 5641 CD GLU N 170 17.406 63.182 18.276 1.00 0.00 C +ATOM 5642 OE1 GLU N 170 17.674 64.008 19.178 1.00 0.00 O +ATOM 5643 OE2 GLU N 170 16.435 63.305 17.493 1.00 0.00 O +ATOM 5644 N TRP N 171 17.024 59.723 15.452 1.00 0.00 N +ATOM 5646 CA TRP N 171 16.684 60.038 14.065 1.00 0.00 C +ATOM 5648 C TRP N 171 15.469 61.007 14.067 1.00 0.00 C +ATOM 5649 O TRP N 171 14.421 60.668 14.623 1.00 0.00 O +ATOM 5650 CB TRP N 171 16.399 58.740 13.279 1.00 0.00 C +ATOM 5653 CG TRP N 171 16.291 58.954 11.799 1.00 0.00 C +ATOM 5654 CD1 TRP N 171 17.274 58.772 10.870 1.00 0.00 C +ATOM 5656 CD2 TRP N 171 15.148 59.446 11.084 1.00 0.00 C +ATOM 5657 NE1 TRP N 171 16.814 59.113 9.620 1.00 0.00 N +ATOM 5659 CE2 TRP N 171 15.509 59.525 9.721 1.00 0.00 C +ATOM 5660 CE3 TRP N 171 13.842 59.817 11.463 1.00 0.00 C +ATOM 5662 CZ2 TRP N 171 14.613 59.957 8.734 1.00 0.00 C +ATOM 5664 CZ3 TRP N 171 12.964 60.267 10.489 1.00 0.00 C +ATOM 5666 CH2 TRP N 171 13.350 60.336 9.143 1.00 0.00 C +ATOM 5668 N ARG N 172 15.624 62.207 13.465 1.00 0.00 N +ATOM 5670 CA ARG N 172 14.615 63.272 13.390 1.00 0.00 C +ATOM 5672 C ARG N 172 13.245 62.833 12.893 1.00 0.00 C +ATOM 5673 O ARG N 172 12.858 63.172 11.782 1.00 0.00 O +ATOM 5674 CB ARG N 172 14.332 64.248 14.558 1.00 0.00 C +ATOM 5677 CG ARG N 172 13.486 65.564 14.562 1.00 0.00 C +ATOM 5680 CD ARG N 172 12.732 66.464 13.565 1.00 0.00 C +ATOM 5683 NE ARG N 172 11.304 66.488 13.834 1.00 0.00 N +ATOM 5685 CZ ARG N 172 10.863 67.442 14.677 1.00 0.00 C +ATOM 5686 NH1 ARG N 172 10.838 67.273 15.976 1.00 0.00 N +ATOM 5689 NH2 ARG N 172 9.545 67.553 14.637 1.00 0.00 N +ATOM 5692 OXT ARG N 172 12.299 62.196 13.408 1.00 0.00 O +ATOM 5694 C GLN P 1 59.059 2.959 18.175 1.00 0.00 C +ATOM 5695 O GLN P 1 58.957 2.917 16.943 1.00 0.00 O +ATOM 5696 CA GLN P 1 58.593 1.662 18.860 1.00 0.00 C +ATOM 5698 N GLN P 1 57.483 0.997 18.096 1.00 0.00 N +ATOM 5702 CB GLN P 1 59.472 0.538 19.537 1.00 0.00 C +ATOM 5705 CG GLN P 1 60.985 0.194 19.663 1.00 0.00 C +ATOM 5708 CD GLN P 1 61.851 1.152 20.543 1.00 0.00 C +ATOM 5709 OE1 GLN P 1 61.881 1.092 21.735 1.00 0.00 O +ATOM 5710 NE2 GLN P 1 62.384 2.111 19.900 1.00 0.00 N +ATOM 5713 C PRO P 2 57.438 5.408 18.579 1.00 0.00 C +ATOM 5714 O PRO P 2 56.665 5.130 17.665 1.00 0.00 O +ATOM 5715 CA PRO P 2 58.906 5.488 18.363 1.00 0.00 C +ATOM 5717 N PRO P 2 59.324 4.122 18.806 1.00 0.00 N +ATOM 5718 CD PRO P 2 60.019 4.286 20.047 1.00 0.00 C +ATOM 5721 CG PRO P 2 60.803 5.564 19.749 1.00 0.00 C +ATOM 5724 CB PRO P 2 59.651 6.481 19.305 1.00 0.00 C +ATOM 5727 C ASN P 3 55.575 7.127 20.234 1.00 0.00 C +ATOM 5728 O ASN P 3 56.608 7.818 20.283 1.00 0.00 O +ATOM 5729 CA ASN P 3 55.635 5.590 20.101 1.00 0.00 C +ATOM 5731 CB ASN P 3 55.156 4.527 21.149 1.00 0.00 C +ATOM 5734 CG ASN P 3 56.123 3.322 21.494 1.00 0.00 C +ATOM 5735 OD1 ASN P 3 57.323 3.208 21.305 1.00 0.00 O +ATOM 5736 ND2 ASN P 3 55.629 2.215 22.007 1.00 0.00 N +ATOM 5739 N ASN P 3 56.998 5.402 19.819 1.00 0.00 N +ATOM 5741 C GLU P 4 54.488 9.893 20.814 1.00 0.00 C +ATOM 5742 O GLU P 4 54.354 9.374 21.924 1.00 0.00 O +ATOM 5743 CA GLU P 4 54.377 9.076 19.528 1.00 0.00 C +ATOM 5745 CB GLU P 4 53.614 9.236 18.203 1.00 0.00 C +ATOM 5748 CG GLU P 4 52.164 9.679 18.099 1.00 0.00 C +ATOM 5751 CD GLU P 4 51.141 8.513 18.252 1.00 0.00 C +ATOM 5752 OE1 GLU P 4 51.465 7.426 18.771 1.00 0.00 O +ATOM 5753 OE2 GLU P 4 49.956 8.758 17.865 1.00 0.00 O +ATOM 5754 N GLU P 4 54.410 7.683 19.940 1.00 0.00 N +ATOM 5756 C GLN P 5 54.194 12.642 22.242 1.00 0.00 C +ATOM 5757 O GLN P 5 53.456 12.925 21.325 1.00 0.00 O +ATOM 5758 CA GLN P 5 55.396 11.759 21.991 1.00 0.00 C +ATOM 5760 CB GLN P 5 56.848 12.211 22.171 1.00 0.00 C +ATOM 5763 CG GLN P 5 57.813 11.725 21.052 1.00 0.00 C +ATOM 5766 CD GLN P 5 59.240 11.488 21.593 1.00 0.00 C +ATOM 5767 OE1 GLN P 5 60.149 12.286 21.479 1.00 0.00 O +ATOM 5768 NE2 GLN P 5 59.481 10.379 22.289 1.00 0.00 N +ATOM 5771 N GLN P 5 55.117 11.071 20.733 1.00 0.00 N +ATOM 5773 C SER P 6 53.158 15.092 23.802 1.00 0.00 C +ATOM 5774 O SER P 6 54.237 15.315 24.462 1.00 0.00 O +ATOM 5775 CA SER P 6 52.668 13.643 23.796 1.00 0.00 C +ATOM 5777 CB SER P 6 51.902 12.921 24.947 1.00 0.00 C +ATOM 5780 OG SER P 6 51.503 13.593 26.123 1.00 0.00 O +ATOM 5782 N SER P 6 53.867 12.886 23.511 1.00 0.00 N +ATOM 5784 C PRO P 7 52.239 18.198 24.239 1.00 0.00 C +ATOM 5785 O PRO P 7 51.465 17.726 25.059 1.00 0.00 O +ATOM 5786 CA PRO P 7 52.985 17.437 23.194 1.00 0.00 C +ATOM 5788 N PRO P 7 52.521 16.034 23.061 1.00 0.00 N +ATOM 5789 CD PRO P 7 52.288 15.889 21.616 1.00 0.00 C +ATOM 5792 CG PRO P 7 53.432 16.741 21.081 1.00 0.00 C +ATOM 5795 CB PRO P 7 53.249 18.070 21.795 1.00 0.00 C +ATOM 5798 C GLN P 8 52.512 21.318 25.636 1.00 0.00 C +ATOM 5799 O GLN P 8 52.660 22.046 24.644 1.00 0.00 O +ATOM 5800 CA GLN P 8 53.044 19.902 25.695 1.00 0.00 C +ATOM 5802 CB GLN P 8 54.443 19.622 26.220 1.00 0.00 C +ATOM 5805 CG GLN P 8 55.391 20.797 26.504 1.00 0.00 C +ATOM 5808 CD GLN P 8 56.376 20.387 27.612 1.00 0.00 C +ATOM 5809 OE1 GLN P 8 56.069 20.239 28.774 1.00 0.00 O +ATOM 5810 NE2 GLN P 8 57.595 20.027 27.188 1.00 0.00 N +ATOM 5813 N GLN P 8 52.855 19.358 24.401 1.00 0.00 N +ATOM 5815 C PHE P 9 51.137 23.739 27.313 1.00 0.00 C +ATOM 5816 O PHE P 9 51.990 23.550 28.170 1.00 0.00 O +ATOM 5817 CA PHE P 9 50.608 22.579 26.425 1.00 0.00 C +ATOM 5819 CB PHE P 9 49.202 21.921 26.350 1.00 0.00 C +ATOM 5822 CG PHE P 9 48.033 22.258 27.263 1.00 0.00 C +ATOM 5823 CD1 PHE P 9 47.307 23.416 27.054 1.00 0.00 C +ATOM 5825 CD2 PHE P 9 47.563 21.363 28.236 1.00 0.00 C +ATOM 5827 CE1 PHE P 9 46.070 23.669 27.624 1.00 0.00 C +ATOM 5829 CE2 PHE P 9 46.523 21.782 29.088 1.00 0.00 C +ATOM 5831 CZ PHE P 9 45.740 22.894 28.735 1.00 0.00 C +ATOM 5833 N PHE P 9 51.597 21.523 26.564 1.00 0.00 N +ATOM 5835 C SER P 10 51.565 27.309 27.993 1.00 0.00 C +ATOM 5836 O SER P 10 50.787 28.173 27.597 1.00 0.00 O +ATOM 5837 CA SER P 10 51.973 26.047 27.164 1.00 0.00 C +ATOM 5839 CB SER P 10 52.651 26.464 25.855 1.00 0.00 C +ATOM 5842 OG SER P 10 54.043 26.497 26.084 1.00 0.00 O +ATOM 5844 N SER P 10 50.949 25.006 26.882 1.00 0.00 N +ATOM 5846 C GLY P 11 52.957 29.657 29.474 1.00 0.00 C +ATOM 5847 O GLY P 11 53.993 29.456 28.819 1.00 0.00 O +ATOM 5848 CA GLY P 11 52.232 28.484 30.139 1.00 0.00 C +ATOM 5851 N GLY P 11 52.199 27.364 29.191 1.00 0.00 N +ATOM 5853 C GLU P 12 53.955 32.670 30.209 1.00 0.00 C +ATOM 5854 O GLU P 12 53.793 32.474 31.420 1.00 0.00 O +ATOM 5855 CA GLU P 12 53.090 32.041 29.100 1.00 0.00 C +ATOM 5857 CB GLU P 12 52.138 32.639 28.046 1.00 0.00 C +ATOM 5860 CG GLU P 12 52.061 34.120 27.707 1.00 0.00 C +ATOM 5863 CD GLU P 12 50.871 34.779 28.393 1.00 0.00 C +ATOM 5864 OE1 GLU P 12 49.864 34.101 28.601 1.00 0.00 O +ATOM 5865 OE2 GLU P 12 51.025 36.000 28.743 1.00 0.00 O +ATOM 5866 N GLU P 12 52.450 30.868 29.660 1.00 0.00 N +ATOM 5868 C GLY P 13 55.311 34.841 31.462 1.00 0.00 C +ATOM 5869 O GLY P 13 54.638 35.627 30.805 1.00 0.00 O +ATOM 5870 CA GLY P 13 56.065 33.688 30.770 1.00 0.00 C +ATOM 5873 N GLY P 13 55.167 33.071 29.803 1.00 0.00 N +ATOM 5875 C SER P 14 56.232 37.403 32.999 1.00 0.00 C +ATOM 5876 O SER P 14 57.346 36.958 32.659 1.00 0.00 O +ATOM 5877 CA SER P 14 55.152 36.331 33.351 1.00 0.00 C +ATOM 5879 CB SER P 14 54.681 36.171 34.811 1.00 0.00 C +ATOM 5882 OG SER P 14 54.756 34.836 35.252 1.00 0.00 O +ATOM 5884 N SER P 14 55.530 35.048 32.756 1.00 0.00 N +ATOM 5886 C PRO P 15 57.880 40.494 33.015 1.00 0.00 C +ATOM 5887 CA PRO P 15 56.776 39.748 32.051 1.00 0.00 C +ATOM 5889 N PRO P 15 56.007 38.780 32.940 1.00 0.00 N +ATOM 5890 O PRO P 15 58.878 40.014 33.424 1.00 0.00 O +ATOM 5891 OXT PRO P 15 57.721 41.760 33.063 1.00 0.00 O +ATOM 5892 CD PRO P 15 54.696 39.088 32.492 1.00 0.00 C +ATOM 5895 CG PRO P 15 54.961 39.240 30.985 1.00 0.00 C +ATOM 5898 CB PRO P 15 56.026 40.211 30.802 1.00 0.00 C From fbda6e898db01d6724d9b39ee3f42ba75a3eecd2 Mon Sep 17 00:00:00 2001 From: Daniel Rademaker <40323363+DTRademaker@users.noreply.github.com> Date: Tue, 15 Oct 2024 23:04:57 +0200 Subject: [PATCH 21/21] Add files via upload --- images/reverse_peptide.png | Bin 0 -> 239618 bytes 1 file changed, 0 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