diff --git a/examples/FAST-tutorial.ipynb b/examples/FAST-tutorial.ipynb index a60f49f..144cdd6 100644 --- a/examples/FAST-tutorial.ipynb +++ b/examples/FAST-tutorial.ipynb @@ -85,7 +85,7 @@ "from enspara.cluster import KCenters\n", "from enspara.msm import MSM\n", "from fast import AdaptiveSampling\n", - "from fast.md_gen.gromax import Gromax, GromaxProcessing\n", + "from fast.md_gen.gromacs import Gromacs, GromacsProcessing\n", "from fast.msm_gen import ClusterWrap\n", "from fast import DistWrap, PocketWrap\n", "from fast.sampling import rankings, scalings\n", @@ -246,12 +246,12 @@ " gro_submission = LSFSub(\n", " q_name, n_tasks=n_cpus_gromacs, job_name=sim_name, gpu=gpu_info, R='\"span[hosts=1]\"')\n", " \n", - " gro_processing = GromaxProcessing(\n", + " gro_processing = GromacsProcessing(\n", " align_group=10, output_group=10, pbc=pbc, ur=ur)\n", " # In this specific example, 10 is the index for protein. Check your\n", " # .ndx file and select the index that chooses protein.\n", " \n", - " sim_obj = Gromax(\n", + " sim_obj = Gromacs(\n", " top_file=top_filename, mdp_file=mdp_filename, n_cpus=n_cpus_gromacs,\n", " n_gpus=n_gpus_gromacs, processing_obj=gro_processing,\n", " submission_obj=gro_submission, pin='on',\n", @@ -419,7 +419,7 @@ "gro_submission = LSFSub(\n", " q_name, n_tasks=n_cpus_gromacs, job_name=sim_name, gpu=gpu_info, R='\"span[hosts=1]\"')\n", " \n", - "--This gets passed in as a parameter to make a **Gromax** object which will ultimately generate the following:" + "--This gets passed in as a parameter to make a **Gromacs** object which will ultimately generate the following:" ] }, { diff --git a/md_gen/gromax.py b/md_gen/gromax.py deleted file mode 100644 index ac3b228..0000000 --- a/md_gen/gromax.py +++ /dev/null @@ -1,257 +0,0 @@ -# Author: Maxwell I. Zimmerman -# Contributors: -# Copywright (C) 2017, Washington University in St. Louis -# All rights reserved. -# Unauthorized copying of this file, via any medium, is strictly prohibited -# Proprietary and confidential - - -####################################################################### -# imports -####################################################################### - - -import mdtraj as md -import numpy as np -import os -from .. import tools -from .. import submissions -from ..base import base - - -####################################################################### -# code -####################################################################### - - -class GromaxProcessing(base): - """Generates gromacs commands for aligning a trajectory and - determining output coordinates.""" - def __init__( - self, align_group=None, output_group=None, pbc='mol', - ur='compact', index_file=None): - self.align_group = str(align_group) - self.output_group = str(output_group) - self.pbc = pbc - self.ur = ur - if index_file is None: - self.index_file = index_file - else: - self.index_file = os.path.abspath(index_file) - - @property - def class_name(self): - return "GromaxProcessing" - - @property - def config(self): - return { - 'align_group': self.align_group, - 'output_group': self.output_group, - 'pbc': self.pbc, - 'ur': self.ur - } - - def run(self): - if self.align_group is None: - trjconv_cmd = "" - else: - trjconv_alignment = \ - "echo '" + self.align_group + " 0' | gmx trjconv " + \ - "-f frame0.xtc -o frame0_aligned.xtc -s md.tpr -center " + \ - "-pbc "+self.pbc+" -ur "+self.ur - trjconv_output_groups = \ - "echo '" + self.align_group + " " + self.output_group + \ - "' | gmx trjconv -f frame0.xtc -o frame0_masses.xtc" + \ - " -s md.tpr -center -pbc "+self.pbc+" -ur "+self.ur - if self.index_file is not None: - trjconv_alignment += " -n " + self.index_file - trjconv_output_groups += " -n " + self.index_file - trjconv_cmd = trjconv_alignment + "\n" + trjconv_output_groups + "\n" - return trjconv_cmd - - -class Gromax(base): - """Gromacs wrapper for running md simulations or minimizing - structures - - Parameters - ---------- - top_file : str, - Gromacs topology filename. - mdp_file : str, - Gromacs mdp file that specifies simulation parameters. - n_cpus : int, default = 1, - The number of cpus to use with the simulation. - n_gpus : int, default = None, - The number of gpus to use with the simulation. If None, will - only use cpus. - processing_obj : object, default = None, - Object that when run will output commands for processing - trajectory. Look at GromaxProcessing. - index_file : str, default = None, - Optionally supply an index file. - itp_files : list, default = None, - Optionally supply a list of itp files that go along with the - topology file. - submission_obj : object, - Submission object used for running the simulation. Look into - SlurmSub or OSSub. - max_warn : int, default = 2, - Maximum number of gromacs warnings to allow. - min_run : bool, default = False, - Is this a minimization run? Helps with output naming. - source_file : str, default = None, - The path to a gromacs GMXRC file to source before running - simulations. - env_exports : str, default=None, - A list of commands to submit before running a job. - """ - def __init__( - self, top_file, mdp_file, n_cpus=1, n_gpus=None, - processing_obj=None, index_file=None, itp_files=None, - submission_obj=None, max_warn=2, min_run=False, source_file=None, - env_exports=None, **kwargs): - """initialize some gromax files and parameters""" - self.top_file = os.path.abspath(top_file) - self.mdp_file = os.path.abspath(mdp_file) - self.n_cpus = n_cpus - self.n_gpus = n_gpus - if env_exports is None: - self.env_exports = '' - else: - self.env_exports = env_exports - # If processing_obj is not specified use GromaxProcessing as - # default. - if processing_obj is None: - self.processing_obj = GromaxProcessing() - else: - self.processing_obj = processing_obj - # If submission_obj is not specified, use SlurmSub with the - # p100.q queue. - if submission_obj is None: - self.submission_obj = submissions.slurm_subs.SlurmSub( - 'p100.q', n_cpus=self.n_cpus, job_name='gromax_md') - else: - self.submission_obj = submission_obj - # determine index file - if type(index_file) is str: - self.index_file = os.path.abspath(index_file) - else: - self.index_file = index_file - # determine additional topology files - if itp_files is None: - self.itp_files = itp_files - elif type(itp_files) is str: - self.itp_files = np.array([os.path.abspath(itp_files)]) - else: - self.itp_files = np.array( - [os.path.abspath(top_file) for top_file in itp_files]) - # stringify max_warn - self.max_warn = str(max_warn) - self.min_run = min_run - # get full path of source_file - if source_file is None: - self.source_file = source_file - else: - self.source_file = os.path.abspath(source_file) - self.kwargs = kwargs - - @property - def class_name(self): - return "Gromax" - - @property - def config(self): - return { - 'top_file': self.top_file, - 'mdp_file': self.mdp_file, - 'n_cpus': self.n_cpus, - 'n_gpus': self.n_gpus, - 'processing_obj': self.processing_obj, - 'index_file': self.index_file, - 'itp_files': self.itp_files, - 'submission_obj': self.submission_obj, - 'max_warn': self.max_warn, - 'min_run': self.min_run, - 'source_file': self.source_file, - 'env_exports' : self.env_exports - } - - def setup_run(self, struct, output_dir=None): - # set output directory - self.output_dir = output_dir - if self.output_dir is None: - self.output_dir = "./" - self.output_dir = os.path.abspath(self.output_dir) - # generate directory if it doesn't exist - if not os.path.exists(self.output_dir): - tools.run_commands('mkdir ' + self.output_dir) - # determine starting structure filename - if type(struct) is md.Trajectory: - struct.save_gro(self.output_dir + '/start.gro') - self.start_name = self.output_dir + '/start.gro' - else: - self.start_name = os.path.abspath(struct) - # move over additional topology files - if self.itp_files is not None: - cmds = [] - for filename in self.itp_files: - cmds.append('cp ' + filename + ' ' + self.output_dir + ' -r') - tools.run_commands(cmds) - return - - def run(self, struct, output_dir=None, check_continue=True): - # setup_run - self.setup_run(struct=struct, output_dir=output_dir) - if self.min_run: - base_output_name = 'em' - else: - base_output_name = 'md' - # source command - if self.source_file is None: - source_cmd = '' - else: - source_cmd = 'source ' + self.source_file + '\n\n' - # generate grompp command - grompp_cmd = 'gmx grompp -f ' + self.mdp_file + ' -c ' + \ - self.start_name + ' -p ' + self.top_file + ' -o ' + \ - base_output_name + ' -maxwarn ' + self.max_warn - # optionally add an index file - if self.index_file is not None: - grompp_cmd += ' -n ' + self.index_file - grompp_cmd += '\n' - # generate mdrun command - # JRP added '-cpi state -g md' on 07-01-2019 - mdrun_cmd = 'gmx mdrun -cpi state -g md -s ' + base_output_name + ' -o ' + \ - base_output_name + ' -c after_' + base_output_name + ' -v -nt ' + \ - str(self.n_cpus) - # if an MD run, make default name for trajectory - if not self.min_run: - mdrun_cmd += ' -x frame0' - # add gpus to mdrun command - if self.n_gpus is not None: - if self.n_cpus%self.n_gpus != 0: - raise - mdrun_cmd += ' -ntmpi ' + str(self.n_gpus) + ' -ntomp ' + \ - str(int(self.n_cpus/self.n_gpus)) - # adds additional keywords that are not specified - keys = list(self.kwargs.keys()) - values = list(self.kwargs.values()) - additions = " ".join( - ['-' + i[0] + ' ' + i[1] for i in np.transpose([keys, values])]) - mdrun_cmd += ' ' + additions + '\n' - # check for previous tpr for continuation - if check_continue: - tpr_filename = self.output_dir + "/md.tpr" - bash_check_cmd = 'if [ ! -f "%s" ]; then\n' % tpr_filename - bash_check_cmd += ' echo "Didn\'t find md.tpr, running grompp..."\n' - bash_check_cmd += ' ls\n pwd\n %s' % grompp_cmd - bash_check_cmd += 'else\n echo "Found md.tpr, not running grompp"\nfi\n\n' - grompp_cmd = bash_check_cmd - # combine commands and submit to submission object - cmds = [self.env_exports, source_cmd, grompp_cmd, mdrun_cmd] - cmds.append(self.processing_obj.run()) - job_id = self.submission_obj.run(cmds, output_dir=output_dir) - return job_id - diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..e7e48bf --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,41 @@ +[build-system] +requires = ["setuptools>=61.0"] +build-backend = "setuptools.build_meta" + +[project] +name = "fast" +version = "0" +description = "" +readme = "README.md" +requires-python = ">=3.7" +license = { text = "LGPL2.1" } +authors = [] +dependencies = [ + "enspara", +] + +[project.optional-dependencies] +dev = [ + "black", + "ruff", + "pytest" +] +pocketminer = [ + "pypocketminer", + "scipy", + "trimesh", + "networkx", + "manifold3d" # TODO replace with blender +] + +[tool.setuptools] +package-dir = { "" = "src" } + +[tool.setuptools.packages.find] +where = ["src"] + +[tool.pytest.ini_options] +minversion = "6.0" +testpaths = [ + "tests" +] diff --git a/__init__.py b/src/fast/__init__.py similarity index 57% rename from __init__.py rename to src/fast/__init__.py index f517cd9..152e7a3 100644 --- a/__init__.py +++ b/src/fast/__init__.py @@ -3,13 +3,22 @@ from .analysis.minimize import MinimizeWrap from .analysis.rmsd import RMSDWrap from .analysis.pockets import PocketWrap +from .analysis.pockets import SpecificPockets from .analysis.distances import DistWrap +from .analysis.specific_contacts import SpecificContactsWrap +from .analysis.interface_contacts import InterfaceContactWrap, ContactCountWrap +from .analysis.multi_interface_dissociation import ( + MultipleInterfaceDissociationWrap, + ConstrainedTargetInterfaceDissociationWrap, +) +from .analysis.axial_angle import AxialAngleWrap # simulations wrapper -from .md_gen.gromax import Gromax, GromaxProcessing +from .md_gen.gromacs import Gromacs, GromacsProcessing # clustering wrapper from .msm_gen.clustering import ClusterWrap +from .msm_gen.sasa_clustering import SASAClusterWrap # save states wrapper from .msm_gen.save_states import SaveWrap diff --git a/src/fast/analysis/__init__.py b/src/fast/analysis/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/fast/analysis/axial_angle.py b/src/fast/analysis/axial_angle.py new file mode 100644 index 0000000..3293eba --- /dev/null +++ b/src/fast/analysis/axial_angle.py @@ -0,0 +1,224 @@ +# Author: Artur Meller , Maxwell I. Zimmerman +# Contributors: +# Copywright (C) 2017, Washington University in St. Louis +# All rights reserved. +# Unauthorized copying of this file, via any medium, is strictly prohibited +# Proprietary and confidential + + +####################################################################### +# imports +####################################################################### + +import itertools +import mdtraj as md +import numpy as np +import os +from .base_analysis import base_analysis +from .. import tools +import math + +####################################################################### +# code +####################################################################### + + +def dot_product(x, y): + return sum([x[i] * y[i] for i in range(len(x))]) + + +def norm(x): + return np.sqrt(dot_product(x, x)) + + +def normalize(x): + return [x[i] / norm(x) for i in range(len(x))] + + +def project_onto_plane(x, n): + d = dot_product(x, n) / norm(n) + p = [d * normalize(n)[i] for i in range(len(n))] + return [x[i] - p[i] for i in range(len(x))] + + +def angle(v1, v2): + return np.arccos( + np.sum(v1 * v2, axis=1) + / (np.linalg.norm(v1, axis=1) * np.linalg.norm(v2, axis=1)) + ) + + +def _calculate_axial_angle( + traj, + ref_struct1, + ref_struct2, + ref1_sel1, + ref1_sel2, + ref2_sel2, + traj_sel1, + traj_sel2, +): + """ + traj: the trajectory being analyzed + ref_struct1: structure 1 used to build plane (this will be the structure you compute the anlge relative to) + ref_struct2 structure 2 used to build plane + ref1_sel1 (etc): residues used to build a point of a vector (in the format of, for example 'residue 1 and name CA') + """ + p1 = md.compute_center_of_mass( + ref_struct1.atom_slice(ref_struct1.top.select(ref1_sel1)) + ) + p2 = md.compute_center_of_mass( + ref_struct1.atom_slice(ref_struct1.top.select(ref1_sel2)) + ) + p3 = md.compute_center_of_mass( + ref_struct2.atom_slice(ref_struct2.top.select(ref2_sel2)) + ) + + v1 = p2 - p1 + v2 = p3 - p1 + + cross = np.cross(v1, v2) + + p1_traj = md.compute_center_of_mass(traj.atom_slice(traj.top.select(traj_sel1))) + p2_traj = md.compute_center_of_mass(traj.atom_slice(traj.top.select(traj_sel2))) + vec_traj = p2_traj - p1_traj + + proj_vec = [] + for e in vec_traj: + v = project_onto_plane(e, cross[0]) + proj_vec.append(v) + + angs = np.rad2deg(angle(np.array(proj_vec), v1)) + return angs + + +def _align_to_ref1(traj, ref1, alignment_sel_string_ref1, alignment_sel_string_traj): + traj.superpose( + ref1, + ref_atom_indices=ref1.top.select(alignment_sel_string_ref1), + atom_indices=traj.top.select(alignment_sel_string_traj), + ) + return traj + + +class AxialAngleWrap(base_analysis): + """Computes an axial angle for a selected region based on two reference structures. + Parameters + ---------- + ref_struct1: md.Trajectory or str + One of two reference structure used to construct axial plane. This is the structure + we will compute angle relative to. + ref_struct2: md.Trajectory or str + One of two referene structures used to construct axial plane. + ref1_sel1: str + Path to file containing mdtraj selection string used to build point 1 defining axial plane. + These residues will be used to select center of mass for reference structure 1. + ref1_sel2: str + Path to file containing mdtraj selection string used to build point 2 defining axial plane. + These residues will be used to select center of mass for reference structure 1. + ref2_sel1: str + Path to file containing mdtraj selection string used to build point 3 defining axial plane. + These residues will be used to select center of mass for reference structure 2. + traj_sel1: str + Path to file containing mdtraj selection string used to define point 1 for trajectory being + analyzed. We will project vector from point 2 to point 1 onto axial plane. + traj_sel2: str + Path to file containing mdtraj selection string used to define point 2 for trajectory being + analyzed. We will project vector from point 2 to point 1 onto axial plane. + alignment_sel_string_ref1: str + Path to file containing mdtraj selection string for reference atoms to be used for aligning trajectory being analyzed + to the reference structure 1. + alignment_sel_string_traj: str + Path to file containing mdtraj selection string for atoms to be used for aligning trajectory being analyzed + to the reference structure 1. This selection string is specific to the analyzedd + trajectory. + Attributes + ---------- + output_name : str, + The file containing rankings. + """ + + def __init__( + self, + ref_struct1, + ref_struct2, + ref1_sel1, + ref1_sel2, + ref2_sel1, + traj_sel1, + traj_sel2, + alignment_sel_string_ref1, + alignment_sel_string_traj, + base_struct=None, + ): + # load in reference structures + if type(ref_struct1) is str: + self.ref_struct1 = md.load(ref_struct1) + else: + self.ref_struct1 = ref_struct1 + if type(ref_struct2) is str: + self.ref_struct2 = md.load(ref_struct2) + else: + self.ref_struct2 = ref_struct2 + # load in selection strings needed for defining points + with open(ref1_sel1, "r") as f: + self.ref1_sel1 = f.read() + with open(ref1_sel2, "r") as f: + self.ref1_sel2 = f.read() + with open(ref2_sel1, "r") as f: + self.ref2_sel1 = f.read() + with open(traj_sel1, "r") as f: + self.traj_sel1 = f.read() + with open(traj_sel2, "r") as f: + self.traj_sel2 = f.read() + with open(traj_sel2, "r") as f: + self.traj_sel2 = f.read() + with open(alignment_sel_string_ref1, "r") as f: + self.alignment_sel_string_ref1 = f.read() + with open(alignment_sel_string_traj, "r") as f: + self.alignment_sel_string_traj = f.read() + + @property + def class_name(self): + return "AxialAngleWrapper" + + @property + def config(self): + return { + "ref_struct1": self.ref_struct1, + "ref_struct2": self.ref_struct2, + } + + @property + def analysis_folder(self): + return None + + @property + def base_output_name(self): + return "axial_angle_per_state" + + def run(self): + # determine if file already exists + if os.path.exists(self.output_name): + pass + else: + # load centers + centers = md.load("./data/full_centers.xtc", top="./prot_masses.pdb") + # align centers to ref struct 1 + _align_to_ref1( + centers, + self.ref_struct1, + self.alignment_sel_string_ref1, + self.alignment_sel_string_traj, + ) + angles = _calculate_axial_angle( + centers, + self.ref_struct1, + self.ref_struct2, + self.ref1_sel1, + self.ref1_sel2, + self.ref2_sel1, + self.traj_sel1, + self.traj_sel2, + ) + np.save(self.output_name, angles) diff --git a/analysis/base_analysis.py b/src/fast/analysis/base_analysis.py similarity index 86% rename from analysis/base_analysis.py rename to src/fast/analysis/base_analysis.py index 3032b70..291ded0 100644 --- a/analysis/base_analysis.py +++ b/src/fast/analysis/base_analysis.py @@ -26,6 +26,7 @@ class base_analysis(base): a loader for rankings, and a function to set the output to a specific gen number and MSM location. """ + def __init__(self): pass @@ -44,6 +45,12 @@ def set_output(self, msm_dir, gen_num): if self.analysis_folder is not None: self.output_folder = msm_dir + "/" + self.analysis_folder # set ranking output - self.output_name = msm_dir + "/" + self.ranking_folder + "/" + \ - self.base_output_name + str(gen_num) + ".npy" - + self.output_name = ( + msm_dir + + "/" + + self.ranking_folder + + "/" + + self.base_output_name + + str(gen_num) + + ".npy" + ) diff --git a/analysis/contacts.py b/src/fast/analysis/contacts.py similarity index 86% rename from analysis/contacts.py rename to src/fast/analysis/contacts.py index 4dede00..f4d7de2 100644 --- a/analysis/contacts.py +++ b/src/fast/analysis/contacts.py @@ -29,7 +29,7 @@ def best_hummer_q(traj, native, verbose=False, native_cutoff=0.45): """Compute the fraction of native contacts according the definition from Best, Hummer and Eaton [1]. Adapted from: 'http://mdtraj.org/latest/examples/native-contact.html' - + Parameters ---------- traj : md.Trajectory @@ -37,12 +37,12 @@ def best_hummer_q(traj, native, verbose=False, native_cutoff=0.45): native : md.Trajectory The 'native state'. This can be an entire trajecory, or just a single frame. Only the first conformation is used - + Returns ------- q : np.array, shape=(len(traj),) The fraction of native contacts in each frame of `traj` - + References ---------- ..[1] Best, Hummer, and Eaton, "Native contacts determine protein folding @@ -54,13 +54,20 @@ def best_hummer_q(traj, native, verbose=False, native_cutoff=0.45): NATIVE_CUTOFF = native_cutoff # nanometers # get the indices of all of the heavy atoms - heavy = native.topology.select_atom_indices('heavy') + heavy = native.topology.select_atom_indices("heavy") # get the pairs of heavy atoms which are farther than 3 # residues apart heavy_pairs = np.array( - [(i,j) for (i,j) in itertools.combinations(heavy, 2) - if abs(native.topology.atom(i).residue.index - \ - native.topology.atom(j).residue.index) > 3]) + [ + (i, j) + for (i, j) in itertools.combinations(heavy, 2) + if abs( + native.topology.atom(i).residue.index + - native.topology.atom(j).residue.index + ) + > 3 + ] + ) # compute the distances between these pairs in the native state heavy_pairs_distances = md.compute_distances(native[0], heavy_pairs)[0] @@ -73,8 +80,7 @@ def best_hummer_q(traj, native, verbose=False, native_cutoff=0.45): r = md.compute_distances(traj, native_contacts) # and recompute them for just the native state r0 = md.compute_distances(native[0], native_contacts) - q = np.mean( - 1.0 / (1 + np.exp(BETA_CONST * (r - LAMBDA_CONST * r0))), axis=1) + q = np.mean(1.0 / (1 + np.exp(BETA_CONST * (r - LAMBDA_CONST * r0))), axis=1) return q @@ -96,8 +102,8 @@ class ContactsWrap(base_analysis): output_name : str, The file containing rankings. """ - def __init__( - self, base_struct, atom_indices=None): + + def __init__(self, base_struct, atom_indices=None): # determine base_struct self.base_struct = base_struct if type(base_struct) is md.Trajectory: @@ -118,8 +124,8 @@ def class_name(self): @property def config(self): return { - 'base_struct': self.base_struct, - 'atom_indices': self.atom_indices, + "base_struct": self.base_struct, + "atom_indices": self.atom_indices, } @property @@ -137,8 +143,10 @@ def run(self): else: # load centers centers = md.load( - "./data/full_centers.xtc", top=self.base_struct_md, - atom_indices=self.atom_indices_vals) + "./data/full_centers.xtc", + top=self.base_struct_md, + atom_indices=self.atom_indices_vals, + ) # get subset if necessary if self.atom_indices_vals is None: struct_sub = self.base_struct_md @@ -147,4 +155,3 @@ def run(self): # calculate and save contacts contacts = best_hummer_q(centers, struct_sub) np.save(self.output_name, contacts) - diff --git a/analysis/distances.py b/src/fast/analysis/distances.py similarity index 77% rename from analysis/distances.py rename to src/fast/analysis/distances.py index bec324f..748483a 100644 --- a/analysis/distances.py +++ b/src/fast/analysis/distances.py @@ -41,9 +41,8 @@ def load_domain_indices(filename): domain0 = np.array(domain0, dtype=int) domain1 = np.array(domain1, dtype=int) atom_indices = np.array( - list( - itertools.zip_longest( - domain0, domain1, fillvalue=None))) + list(itertools.zip_longest(domain0, domain1, fillvalue=None)) + ) return atom_indices @@ -71,8 +70,8 @@ class DistWrap(base_analysis): output_name : str, The file containing rankings. """ - def __init__( - self, atom_pairs, p_norm=1, set_points=None, center_of_mass=False): + + def __init__(self, atom_pairs, p_norm=1, set_points=None, center_of_mass=False): # set attributes self.atom_pairs = atom_pairs if type(self.atom_pairs) is str: @@ -88,7 +87,7 @@ def __init__( if self.set_points is not None: self.set_points = np.array(set_points) if len(self.set_points) != len(self.atom_pairs): - raise # number of set points does not match atom-pairs!! + raise # number of set points does not match atom-pairs!! self.center_of_mass = center_of_mass @property @@ -98,10 +97,10 @@ def class_name(self): @property def config(self): return { - 'atom_pairs': self.atom_pairs, - 'p_norm': self.p_norm, - 'set_points': self.set_points, - 'center_of_mass': self.center_of_mass + "atom_pairs": self.atom_pairs, + "p_norm": self.p_norm, + "set_points": self.set_points, + "center_of_mass": self.center_of_mass, } @property @@ -118,27 +117,22 @@ def run(self): pass else: # load centers - centers = md.load( - "./data/full_centers.xtc", top="./prot_masses.pdb") + centers = md.load("./data/full_centers.xtc", top="./prot_masses.pdb") # optionall calculate center of mass between pairs if self.center_of_mass: # slice domains - iis_domain0 = self.atom_pairs[:,0] - iis_domain0 = np.array( - iis_domain0[np.where(iis_domain0)], dtype=int) - iis_domain1 = self.atom_pairs[:,1] - iis_domain1 = np.array( - iis_domain1[np.where(iis_domain1)], dtype=int) + iis_domain0 = self.atom_pairs[:, 0] + iis_domain0 = np.array(iis_domain0[np.where(iis_domain0)], dtype=int) + iis_domain1 = self.atom_pairs[:, 1] + iis_domain1 = np.array(iis_domain1[np.where(iis_domain1)], dtype=int) domain0 = centers.atom_slice(iis_domain0) domain1 = centers.atom_slice(iis_domain1) # obtain masses center_of_mass_domain0 = md.compute_center_of_mass(domain0) center_of_mass_domain1 = md.compute_center_of_mass(domain1) # obtain distances - diffs = np.abs( - center_of_mass_domain0 - center_of_mass_domain1) - distances = np.sqrt( - np.einsum('ij,ij->i', diffs, diffs))[:,None] + diffs = np.abs(center_of_mass_domain0 - center_of_mass_domain1) + distances = np.sqrt(np.einsum("ij,ij->i", diffs, diffs))[:, None] else: # get distances of atom pairs distances = md.compute_distances(centers, atom_pairs=self.atom_pairs) @@ -146,5 +140,5 @@ def run(self): diffs = np.abs(distances - self.set_points) else: diffs = np.abs(distances) - norm_dists = np.sum(diffs**self.p_norm, axis=1)**(1/self.p_norm) - np.save(self.output_name, norm_dists) + norm_dists = np.sum(diffs**self.p_norm, axis=1) ** (1 / self.p_norm) + np.save(self.output_name, norm_dists) diff --git a/src/fast/analysis/interface_contacts.py b/src/fast/analysis/interface_contacts.py new file mode 100644 index 0000000..c77d1d6 --- /dev/null +++ b/src/fast/analysis/interface_contacts.py @@ -0,0 +1,309 @@ +# Author: Artur Meller , Maxwell I. Zimmerman +# Contributors: +# Copywright (C) 2017, Washington University in St. Louis +# All rights reserved. +# Unauthorized copying of this file, via any medium, is strictly prohibited +# Proprietary and confidential + + +####################################################################### +# imports +####################################################################### + + +import gc +import glob +import itertools +import mdtraj as md +import numpy as np +import os +import sys +from .base_analysis import base_analysis +from .. import tools +import pickle + + +####################################################################### +# code +####################################################################### + + +def _calculate_number_interface_contacts( + traj, interface_list, dist_cutoff, verbose=False +): + """Compute the number of contacts at the specified interfaces + + Parameters + ---------- + traj : md.Trajectory + The trajectory to do the computation for + interface_list : list of of list of numpy arrays + List containing the interfaces for which to compute scores + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the residue indices (zero indexed) of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_rids, BH_rids], [BH_rids, FH_rids]] + + verbose : boolean + Determines if intermediate scores are printed + + + Returns + ------- + contacts_per_interface : np.array, shape=(len(traj), len(interface_list)) + A contact count for each frame of `traj` and each interface + in the interfacee list + + """ + contacts_per_interface = np.zeros((traj.n_frames, len(interface_list)), dtype=int) + + for i, (interface1_rids, interface2_rids) in enumerate(interface_list): + contacts = np.zeros((traj.n_frames)) + # to avoid out of memory issues iterate over each residue at a time + for j, rid in enumerate(interface2_rids): + rid_pairs = list(itertools.product(interface1_rids, [rid])) + + # returns distances for each residue-residue contact in each frame of the trajectory + # distances is shape=(n_frames, n_pairs) + distances = md.compute_contacts(traj, rid_pairs, scheme="closest")[0] + + contacts = contacts + np.sum(distances < dist_cutoff, axis=1) + + contacts_per_interface[:, i] = contacts + + if verbose: + print(contacts_per_interface) + np.save("./data/contacts_per_interface.npy", contacts_per_interface) + + return contacts_per_interface.sum(axis=1) + + +def _calculate_number_residue_contacts( + traj, interface_list, verbose=False, native_cutoff=0.45 +): + """Compute the total number of residue contacts between a collection of + protein interfaces. + + Parameters + ---------- + traj : md.Trajectory + The trajectory to do the computation for + interface_list : list of of list of numpy arrays + List containing the interfaces for which to compute contacts + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the atom indices of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_heavy_atoms, BH_heavy_atoms], [BH_heavy_atoms, FH_heavy_atoms]] + + + Returns + ------- + contact_counts : np.array, shape=(len(traj),) + The number of residue contacts in each frame of `traj` + + """ + + contact_count_per_interface = np.zeros((traj.n_frames, len(interface_list))) + + for i, (interface1_ais, interface2_ais) in enumerate(interface_list): + # to avoid computing a very large number of distances, we first narrow + # down the list of atoms which make a contact + + adjacent_interface2_ais = md.compute_neighbors( + traj, native_cutoff, interface1_ais, interface2_ais + ) + + unique_adjacent_interface2_ais = np.unique( + np.concatenate(adjacent_interface2_ais) + ) + + adjacent_interface1_ais = md.compute_neighbors( + traj, native_cutoff, unique_adjacent_interface2_ais, interface1_ais + ) + unique_adjacent_interface1_ais = np.unique( + np.concatenate(adjacent_interface1_ais) + ) + + atom_pairs = list( + itertools.product( + unique_adjacent_interface1_ais, unique_adjacent_interface2_ais + ) + ) + dists = md.compute_distances(traj, atom_pairs) + + contact_count = [] + + for cix in range(dists.shape[0]): + contact_pairs = np.array(atom_pairs)[dists[cix] < native_cutoff] + + # Get unique (chain, residue) pair contacts + contact_residues = np.unique( + [ + ( + traj.top.atom(a1).residue.resSeq, + traj.top.atom(a1).residue.chain.index, + traj.top.atom(a2).residue.resSeq, + traj.top.atom(a2).residue.chain.index, + ) + for (a1, a2) in contact_pairs + ], + axis=0, + ) + + contact_count.append(contact_residues.shape[0]) + + contact_count_per_interface[:, i] = contact_count + + if verbose: + print(contact_count_per_interface) + + contact_counts = contact_count_per_interface.sum(axis=1) + + return contact_counts + + +class InterfaceContactWrap(base_analysis): + """Computes the number of total residue contacts at multiple interfaces. + + Parameters + ---------- + interface_list : list of of list of numpy arrays + List containing the interfaces for which to compute scores + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the residue indices (zero indexed) of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_rids, BH_rids], [BH_rids, FH_rids]] + + verbose : boolean + Determines if intermediate scores are printed + + dist_cutoff : double + Cutoff distance that defines what constitutes a contact. Any two residues + that are less than the dist_cutoff apart are considered a contact. + + + Attributes + ---------- + output_name : str, + The file containing rankings. + """ + + def __init__(self, interface_list, dist_cutoff, verbose=False, base_struct=None): + # load in interface list + if type(interface_list) is str: + with open(interface_list, "rb") as f: + self.interface_list = pickle.load(f) + else: + self.interface_list = interface_list + self.dist_cutoff = dist_cutoff + self.verbose = verbose + + @property + def class_name(self): + return "InterfaceContactWrapper" + + @property + def config(self): + return { + "interface_list": self.interface_list, + } + + @property + def analysis_folder(self): + return None + + @property + def base_output_name(self): + return "contacts_per_state" + + def run(self): + # determine if file already exists + if os.path.exists(self.output_name): + pass + else: + # load centers + centers = md.load("./data/full_centers.xtc", top="./prot_masses.pdb") + # calculate and save contacts + scores = _calculate_number_interface_contacts( + centers, self.interface_list, self.dist_cutoff, verbose=self.verbose + ) + np.save(self.output_name, scores) + + +class ContactCountWrap(base_analysis): + """Analyses the number of residue contact pairs at predefined interfaces. + + Parameters + ---------- + base_struct_md : str or md.Trajectory, + Topology for loading centers. This topology must match the structures to analyse. + Can be provided as a pdb location or an md.Trajectory object. + + interface_list : list of of list of numpy arrays + List containing the interfaces for which to compute contacts + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the atom indices of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_heavy_atoms, BH_heavy_atoms], [BH_heavy_atoms, FH_heavy_atoms]] + + verbose : boolean + Determines if the count contact method prints intermediate values + + Attributes + ---------- + output_name : str, + The file containing rankings. + """ + + def __init__(self, base_struct_md, interface_list, verbose=False): + # determine base_struct + if type(base_struct_md) is md.Trajectory: + self.base_struct_md = self.base_struct_md + else: + self.base_struct_md = md.load(base_struct_md) + # load in interface list + if type(interface_list) is str: + with open(interface_list, "rb") as f: + self.interface_list = pickle.load(f) + else: + self.interface_list = interface_list + self.verbose = verbose + + @property + def class_name(self): + return "ContactCountWrap" + + @property + def config(self): + return { + "interface_list": self.interface_list, + } + + @property + def analysis_folder(self): + return None + + @property + def base_output_name(self): + return "contact_count_per_state" + + def run(self): + # determine if file already exists + if os.path.exists(self.output_name): + pass + else: + # load centers + centers = md.load("./data/full_centers.xtc", top=self.base_struct_md) + # calculate and save contacts + contacts = calculate_number_residue_contacts( + centers, self.interface_list, verbose=self.verbose + ) + np.save(self.output_name, contacts) diff --git a/analysis/minimize.py b/src/fast/analysis/minimize.py similarity index 78% rename from analysis/minimize.py rename to src/fast/analysis/minimize.py index 1ac0214..e864613 100644 --- a/analysis/minimize.py +++ b/src/fast/analysis/minimize.py @@ -18,7 +18,7 @@ import os from .base_analysis import base_analysis from .. import tools -from ..md_gen.gromax import Gromax +from ..md_gen.gromacs import Gromacs from ..submissions.os_sub import SPSub, OSWrap from multiprocessing import Pool @@ -32,7 +32,8 @@ def _get_filenames(msm_dir): """Returns pdb filenames""" pdb_filenames = glob.glob(msm_dir + "/centers_masses/State*.pdb") pdb_filenames_full = np.array( - [os.path.abspath(filename) for filename in np.sort(pdb_filenames)]) + [os.path.abspath(filename) for filename in np.sort(pdb_filenames)] + ) return pdb_filenames_full @@ -40,9 +41,9 @@ def _get_state_nums(pdb_filenames): """Determines the unique state numbers from pdb filenames""" state_nums = np.unique( np.array( - [ - filename.split("State")[-1].split("-")[0] - for filename in pdb_filenames])) + [filename.split("State")[-1].split("-")[0] for filename in pdb_filenames] + ) + ) return state_nums @@ -55,15 +56,15 @@ def _minimize_energy(minimize_info): pdb_base_name = pdb_filename.split("/")[-1].split(".pdb")[0] gro_output = output_folder + "/" + pdb_base_name + ".gro" # setup directory - cmd0 = 'mkdir ' + output_folder + cmd0 = "mkdir " + output_folder # source gromacs file if applicable. Must add to line before # gromacs command if minimize_obj.source_file is not None: - cmd1 = 'source ' + minimize_obj.source_file + '\n' + cmd1 = "source " + minimize_obj.source_file + "\n" else: - cmd1 = '' + cmd1 = "" # editconf command - cmd1 += 'gmx editconf -f ' + pdb_filename + ' -o ' + gro_output + cmd1 += "gmx editconf -f " + pdb_filename + " -o " + gro_output cmds = [cmd0, cmd1] _ = tools.run_commands(cmds, supress=True) pid = minimize_obj.run(gro_output, output_dir=output_folder) @@ -85,12 +86,14 @@ def minimize_energies(minimize_obj, pdb_filenames, output_folder, n_cpus): The number of processes to use. """ state_names = np.array( - [filename.split("/")[-1].split("-")[0] for filename in pdb_filenames]) + [filename.split("/")[-1].split("-")[0] for filename in pdb_filenames] + ) output_folders = np.array( - [output_folder + "/" + state_name for state_name in state_names]) + [output_folder + "/" + state_name for state_name in state_names] + ) minimize_info = list( - zip( - itertools.repeat(minimize_obj), pdb_filenames, output_folders)) + zip(itertools.repeat(minimize_obj), pdb_filenames, output_folders) + ) pool = Pool(processes=n_cpus) _ = pool.map(_minimize_energy, minimize_info) pool.terminate() @@ -105,7 +108,7 @@ def _parse_log_for_energy(file_info): f.close() energy = None for line in f_data: - if line.split()[:3] == ['Potential', 'Energy', '=']: + if line.split()[:3] == ["Potential", "Energy", "="]: energy = float(line.split()[-1]) break return energy @@ -152,14 +155,20 @@ class MinimizeWrap(base_analysis): output_name : str, The filename of the final rankings. """ - def __init__( - self, top_file, mdp_file, n_cpus=1, build_full=True, **kwargs): + + def __init__(self, top_file, mdp_file, n_cpus=1, build_full=True, **kwargs): self.top_file = top_file self.mdp_file = mdp_file self.n_cpus = n_cpus - self.g_obj = Gromax( - top_file=top_file, mdp_file=mdp_file, n_cpus=1, n_gpus=None, - submission_obj=SPSub(wait=True), min_run=True, **kwargs) + self.g_obj = Gromacs( + top_file=top_file, + mdp_file=mdp_file, + n_cpus=1, + n_gpus=None, + submission_obj=SPSub(wait=True), + min_run=True, + **kwargs + ) self.build_full = build_full @property @@ -169,16 +178,16 @@ def class_name(self): @property def config(self): return { - 'top_file': self.top_file, - 'mdp_file': self.mdp_file, - 'n_cpus': self.n_cpus, - 'build_full': self.build_full, - 'g_obj': self.g_obj - } + "top_file": self.top_file, + "mdp_file": self.mdp_file, + "n_cpus": self.n_cpus, + "build_full": self.build_full, + "g_obj": self.g_obj, + } @property def analysis_folder(self): - return "gromax_minimize" + return "gromacs_minimize" @property def base_output_name(self): @@ -193,21 +202,20 @@ def run(self): pdb_filenames = _get_filenames(self.msm_dir) # optionally minimize all structures if self.build_full: - cmd = ['mkdir ' + self.output_folder] + cmd = ["mkdir " + self.output_folder] _ = tools.run_commands(cmd) minimize_energies( - self.g_obj, pdb_filenames, self.output_folder, - self.n_cpus) + self.g_obj, pdb_filenames, self.output_folder, self.n_cpus + ) # minimize non-processed states else: - n_processed_states = len( - glob.glob(self.output_folder + "/State*")) + n_processed_states = len(glob.glob(self.output_folder + "/State*")) minimize_energies( - self.g_obj, pdb_filenames[n_processed_states:], - self.output_folder, self.n_cpus) + self.g_obj, + pdb_filenames[n_processed_states:], + self.output_folder, + self.n_cpus, + ) # parses log files for energies and saves them - energies = parse_logs_for_energies( - self.output_folder, n_cpus=self.n_cpus) + energies = parse_logs_for_energies(self.output_folder, n_cpus=self.n_cpus) np.save(self.output_name, energies) - - diff --git a/src/fast/analysis/multi_interface_dissociation.py b/src/fast/analysis/multi_interface_dissociation.py new file mode 100644 index 0000000..65df42c --- /dev/null +++ b/src/fast/analysis/multi_interface_dissociation.py @@ -0,0 +1,498 @@ +# Author: Artur Meller , Maxwell I. Zimmerman +# Contributors: +# Copywright (C) 2017, Washington University in St. Louis +# All rights reserved. +# Unauthorized copying of this file, via any medium, is strictly prohibited +# Proprietary and confidential + + +####################################################################### +# imports +####################################################################### + + +import gc +import glob +import itertools +import mdtraj as md +import numpy as np +import os +import sys +from .base_analysis import base_analysis +from .. import tools +import pickle + + +####################################################################### +# code +####################################################################### + + +def _score_per_interface_calculator( + traj, + interface_list, + center_of_mass=True, + verbose=False, + beta=4.0, + lambda_constant=1.2, + base_struct=None, +): + """Compute the distance between several interfaces, apply a contact function to reward + partial dissociation, and returns a score for each interface. + + Parameters + ---------- + traj : md.Trajectory + The trajectory to do the computation for + interface_list : list of of list of numpy arrays + List containing the interfaces for which to compute scores + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the atom indices of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_heavy_atoms, BH_heavy_atoms], [BH_heavy_atoms, FH_heavy_atoms]] + + center_of_mass : boolean + Determines if COM is used or if pairwise distances are used for distance + calculation + + verbose : boolean + Determines if intermediate scores are printed + + beta : double + Sets the rate of growth in the scoring function. The lower the value the + more gradual the growth in the score. + + lambda_constant : double + Determines the change needed relative to r0 to reach a score of 0.5. + When lambda is 1.2, a 20% increase in the distance will lead to a score of 0.5. + + base_struct: md.Trajectory + The structure that is used to determine r0. Typically the starting + structure for simulations. If None, we assume this is the first + structure in centers. + + Returns + ------- + score_per_interface : np.array, shape=(len(traj), len(interface_list)) + A dissociation score for each frame of `traj` and each interface + in the interfacee list + + """ + score_per_interface = np.zeros((traj.n_frames, len(interface_list))) + if center_of_mass: + for i, (interface1_ais, interface2_ais) in enumerate(interface_list): + # slice domains + domain0 = traj.atom_slice(interface1_ais) + domain1 = traj.atom_slice(interface2_ais) + # obtain masses + center_of_mass_domain0 = md.compute_center_of_mass(domain0) + center_of_mass_domain1 = md.compute_center_of_mass(domain1) + # obtain distances + diffs = np.abs(center_of_mass_domain0 - center_of_mass_domain1) + distances = np.sqrt(np.einsum("ij,ij->i", diffs, diffs))[:, None] + # derive scores from distances + # assumes starting structure is center 0 + if base_struct is None: + r0 = distances[0] + else: + ref_domain0 = base_struct.atom_slice(interface1_ais) + ref_domain1 = base_struct.atom_slice(interface2_ais) + + ref_com_domain0 = md.compute_center_of_mass(ref_domain0) + ref_com_domain1 = md.compute_center_of_mass(ref_domain1) + + diffs = np.abs(ref_com_domain0 - ref_com_domain1) + r0 = np.sqrt(np.einsum("ij,ij->i", diffs, diffs))[0] + + scores = 1.0 / (1.0 + np.exp(-beta * (distances - lambda_constant * r0))) + if verbose: + print(np.hstack((distances, scores))) + score_per_interface[:, i] = scores.flatten() + + return score_per_interface + + else: + POTENTIAL_CONTACT_CUTOFF = 1.0 # nm + for i, (interface1_ais, interface2_ais) in enumerate(interface_list): + # Determine potential contact points in starting structure + atom_pairs = list(itertools.product(interface1_ais, interface2_ais)) + if base_struct is None: + distances = md.compute_distances(traj[0], atom_pairs)[0] + else: + distances = md.compute_distances(base_struct, atom_pairs)[0] + potential_contacts = np.array(atom_pairs)[ + distances < POTENTIAL_CONTACT_CUTOFF + ] + + # Compute distances for all neighbors for all centers + distances = md.compute_distances(traj, potential_contacts) + + # derive scores from distances + if base_struct is None: + r0 = distances[0] + else: + r0 = md.compute_distances(base_struct, potential_contacts) + scores = np.mean( + 1.0 / (1.0 + np.exp(-beta * (distances - lambda_constant * r0))), axis=1 + ) + if verbose: + print(np.hstack((distances, scores))) + score_per_interface[:, i] = scores.flatten() + + return score_per_interface + + +def calculate_dissociation_score( + traj, + interface_list, + center_of_mass=True, + verbose=False, + beta=4.0, + lambda_constant=1.2, + base_struct=None, +): + """Compute the distance between several interfaces, apply a contact function to reward + partial dissociation, and sum scores over interfaces. + + Parameters + ---------- + traj : md.Trajectory + The trajectory to do the computation for + interface_list : list of of list of numpy arrays + List containing the interfaces for which to compute scores + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the atom indices of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_heavy_atoms, BH_heavy_atoms], [BH_heavy_atoms, FH_heavy_atoms]] + + center_of_mass : boolean + Determines if COM is used or if pairwise distances are used for distance + calculation + + verbose : boolean + Determines if intermediate scores are printed + + beta : double + Sets the rate of growth in the scoring function. The lower the value the + more gradual the growth in the score. + + lambda_constant : double + Determines the change needed relative to r0 to reach a score of 0.5. + When lambda is 1.2, a 20% increase in the distance will lead to a score of 0.5. + + base_struct: md.Trajectory + The structure that is used to determine r0. Typically the starting + structure for simulations. If None, we assume this is the first + structure in centers. + + Returns + ------- + dissociation_score : np.array, shape=(len(traj),) + A dissociation score for each frame of `traj` + + """ + score_per_interface = _score_per_interface_calculator( + traj, + interface_list, + center_of_mass, + verbose, + beta, + lambda_constant, + base_struct, + ) + + return score_per_interface.sum(axis=1) + + +def calculate_constrained_target_dissociation_score( + traj, + interface_list, + already_open, + center_of_mass=True, + verbose=False, + beta=4.0, + lambda_constant=1.2, + base_struct=None, +): + """Compute the distance between several interfaces, apply a contact function to reward + partial dissociation, and returns a score between 0 and n where n is the number of interfaces + we wish to open. It sums over the interfaces we wish to open and subtracts a penalty for + those interfaces that are already open. + + Parameters + ---------- + traj : md.Trajectory + The trajectory to do the computation for + interface_list : list of of list of numpy arrays + List containing the interfaces for which to compute scores + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the atom indices of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_heavy_atoms, BH_heavy_atoms], [BH_heavy_atoms, FH_heavy_atoms]] + + already_open : array of booleans + Describes which of the interfaces are already open in the initial structure + + center_of_mass : boolean + Determines if COM is used or if pairwise distances are used for distance + calculation + + verbose : boolean + Determines if intermediate scores are printed + + beta : double + Sets the rate of growth in the scoring function. The lower the value the + more gradual the growth in the score. + + lambda_constant : double + Determines the change needed relative to r0 to reach a score of 0.5. + When lambda is 1.2, a 20% increase in the distance will lead to a score of 0.5. + + base_struct: md.Trajectory + The structure that is used to determine r0. Typically the starting + structure for simulations. If None, we assume this is the first + structure in centers. + + Returns + ------- + dissociation_score : np.array, shape=(len(traj),) + A dissociation score for each frame of `traj` + + """ + score_per_interface = _score_per_interface_calculator( + traj, + interface_list, + center_of_mass, + verbose, + beta, + lambda_constant, + base_struct, + ) + + custom_scores = score_per_interface[:, ~already_open].sum(axis=1) - ( + 1 - score_per_interface[:, already_open] + ).sum(axis=1) + + # set any negative scores to 0 + custom_scores = [max(s, 0) for s in custom_scores] + + return custom_scores + + +class ConstrainedTargetInterfaceDissociationWrap(base_analysis): + """Computes a dissociaiton score for a multi-interface dissociation simulation + where one wishes to open a complex at one interface while maintaining an + open state at another interface. This has proven to be advantageous + when opening a complex that already has other interfaces dissociated. + + Parameters + ---------- + interface_list : list of list of numpy arrays + List containing the interfaces for which to compute contacts + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the atom indices of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_heavy_atoms, BH_heavy_atoms], [BH_heavy_atoms, FH_heavy_atoms]] + + center_of_mass : boolean + Determines if COM is used or if pairwise distances are used for distance + calculation + + verbose : boolean + Determines if intermediate scores are printed + + beta : double + Sets the rate of growth in the scoring function. The lower the value the + more gradual the growth in the score. + + lambda_constant : double + Determines the change needed relative to r0 to reach a score of 0.5. + When lambda is 1.2, a 20% increase in the distance will lead to a score of 0.5. + + base_struct: md.Trajectory or str + The structure that is used to determine r0. Typically the starting + structure for simulations. If None, we assume this is the first + structure in centers. + + already_open: np.array of booleans + Describes which of the interfaces are already open in the initial structure + + Attributes + ---------- + output_name : str, + The file containing rankings. + """ + + def __init__( + self, + interface_list, + already_open, + center_of_mass=True, + verbose=False, + beta=4.0, + lambda_constant=1.2, + base_struct=None, + ): + # load in interface list + if type(interface_list) is str: + with open(interface_list, "rb") as f: + self.interface_list = pickle.load(f) + else: + self.interface_list = interface_list + self.already_open = already_open + self.center_of_mass = center_of_mass + self.verbose = verbose + self.beta = beta + self.lambda_constant = lambda_constant + if type(base_struct) is str: + self.base_struct = md.load(base_struct) + else: + self.base_struct = base_struct + + @property + def class_name(self): + return "ConstrainedTargetInterfaceDissociationWrap" + + @property + def config(self): + return { + "interface_list": self.interface_list, + } + + @property + def analysis_folder(self): + return None + + @property + def base_output_name(self): + return "dissociation_score_per_state" + + def run(self): + # determine if file already exists + if os.path.exists(self.output_name): + pass + else: + # load centers + centers = md.load("./data/full_centers.xtc", top="./prot_masses.pdb") + # calculate and save contacts + scores = calculate_constrained_target_dissociation_score( + centers, + self.interface_list, + self.already_open, + center_of_mass=self.center_of_mass, + verbose=self.verbose, + beta=self.beta, + lambda_constant=self.lambda_constant, + base_struct=self.base_struct, + ) + np.save(self.output_name, scores) + + +class MultipleInterfaceDissociationWrap(base_analysis): + """Computes a dissociaiton score for a multi-interface dissociation simulation. + + Parameters + ---------- + interface_list : list of list of numpy arrays + List containing the interfaces for which to compute contacts + Follows the pattern: + [interface1, interface2, ...] where + interfaceN is a 2-element list of numpy arrays containing + the atom indices of one half of the interface and the other half + For example, the following would be a valid input: + [[S2_heavy_atoms, BH_heavy_atoms], [BH_heavy_atoms, FH_heavy_atoms]] + + center_of_mass : boolean + Determines if COM is used or if pairwise distances are used for distance + calculation + + verbose : boolean + Determines if intermediate scores are printed + + beta : double + Sets the rate of growth in the scoring function. The lower the value the + more gradual the growth in the score. + + lambda_constant : double + Determines the change needed relative to r0 to reach a score of 0.5. + When lambda is 1.2, a 20% increase in the distance will lead to a score of 0.5. + + base_struct: md.Trajectory or str + The structure that is used to determine r0. Typically the starting + structure for simulations. If None, we assume this is the first + structure in centers. + + Attributes + ---------- + output_name : str, + The file containing rankings. + """ + + def __init__( + self, + interface_list, + center_of_mass=True, + verbose=False, + beta=4.0, + lambda_constant=1.2, + base_struct=None, + ): + # load in interface list + if type(interface_list) is str: + with open(interface_list, "rb") as f: + self.interface_list = pickle.load(f) + else: + self.interface_list = interface_list + self.center_of_mass = center_of_mass + self.verbose = verbose + self.beta = beta + self.lambda_constant = lambda_constant + if type(base_struct) is str: + self.base_struct = md.load(base_struct) + else: + self.base_struct = base_struct + + @property + def class_name(self): + return "MultipleInterfaceDissociationWrapper" + + @property + def config(self): + return { + "interface_list": self.interface_list, + } + + @property + def analysis_folder(self): + return None + + @property + def base_output_name(self): + return "dissociation_score_per_state" + + def run(self): + # determine if file already exists + if os.path.exists(self.output_name): + pass + else: + # load centers + centers = md.load("./data/full_centers.xtc", top="./prot_masses.pdb") + # calculate and save contacts + scores = calculate_dissociation_score( + centers, + self.interface_list, + center_of_mass=self.center_of_mass, + verbose=self.verbose, + beta=self.beta, + lambda_constant=self.lambda_constant, + base_struct=self.base_struct, + ) + np.save(self.output_name, scores) diff --git a/src/fast/analysis/pocket_predictor.py b/src/fast/analysis/pocket_predictor.py new file mode 100644 index 0000000..3486c03 --- /dev/null +++ b/src/fast/analysis/pocket_predictor.py @@ -0,0 +1,422 @@ +# Authors: Maxwell I. Zimmerman , Artur Meller +# Michael Ward +# Contributors: +# Copywright (C) 2017, Washington University in St. Louis +# All rights reserved. +# Unauthorized copying of this file, via any medium, is strictly prohibited +# Proprietary and confidential + + +####################################################################### +# imports +####################################################################### + + +import itertools +import glob +import mdtraj as md +import numpy as np +import os +from .base_analysis import base_analysis +from .. import tools +from enspara.geometry import pockets +from functools import partial +from multiprocessing import Pool +import tensorflow as tf + + +####################################################################### +# code +####################################################################### + + +def _get_filenames(msm_dir): + """Returns pdb filenames""" + pdb_filenames = glob.glob(msm_dir + "/centers_masses/state*.pdb") + pdb_filenames_full = np.array( + [os.path.abspath(filename) for filename in np.sort(pdb_filenames)] + ) + return pdb_filenames_full + + +def _save_pocket_element(save_info): + """Helper function for parallelizing the saving the pdb of pocket + elements and a data file containing a list of pocket volumes.""" + # gather save info + pocket_element, state_name, output_folder = save_info + # make state analysis directory and save pdb coords + _ = tools.run_commands("mkdir " + output_folder) + pok_output_name = output_folder + "/" + state_name + "_pockets.pdb" + pocket_element.save_pdb(pok_output_name) + # generate pocket size array (first element is the total size) + pok_sizes = np.array( + [len(list(resi.atoms)) for resi in list(pocket_element.top.residues)] + ) + pok_sizes = np.append(pok_sizes.sum(), pok_sizes) + # save pocket sizes + pok_details_output_name = output_folder + "/pocket_sizes.dat" + np.savetxt(pok_details_output_name, pok_sizes, fmt="%d") + return + + +def save_pocket_elements(pocket_func, centers, pdb_filenames, output_folder, n_procs): + """Function to calculate and save pocket elements / pocket info""" + # determine the base state name and output folders tp create + state_names = np.array( + [filename.split("/")[-1].split("-")[0] for filename in pdb_filenames] + ) + output_folders = np.array( + [output_folder + "/" + state_name for state_name in state_names] + ) + # calculate pockets + pocket_elements = pocket_func(centers) + # generate zipped info to send to helper + save_info = list(zip(pocket_elements, state_names, output_folders)) + # paralellize + pool = Pool(processes=n_procs) + pool.map(_save_pocket_element, save_info) + pool.terminate() + return + + +def _parse_pocket_file(pocket_info): + """Helper to parse pocket data file for a pocket volume.""" + # unpack info + filename, pocket_num = pocket_info + # open file and take value at position `pocket_num` + pocket_sizes = np.loadtxt(filename, dtype=int) + if pocket_num is None: + psize = np.sum(pocket_sizes) + else: + psize = pocket_sizes[pocket_num] + return psize + + +class TopPockets: + """Reports pocket volume of a particular pocket. + + Parameters + ---------- + pocket_number : int, default=None, + The pocket number to report volume. If None, will provide the + total pocket volume. + """ + + def __init__(self, pocket_number=None, n_cpus=1): + self.pocket_number = pocket_number + self.n_cpus = n_cpus + + def parse_pockets(self, pockets_dir): + """Searches through output directory for pocket_size files and + parses them for pocket sizes of a given pocket num.""" + pockets_dir = os.path.abspath(pockets_dir) + # get data file names + pocket_files = np.sort(glob.glob(pockets_dir + "/*/pocket_sizes.dat")) + # parallelize the parsing + file_info = list(zip(pocket_files, itertools.repeat(self.pocket_number))) + pool = Pool(processes=self.n_cpus) + pockets = pool.map(_parse_pocket_file, file_info) + pool.terminate() + return np.array(pockets) + + +class ResiduePockets: + """Reports pocket volume around selected residues. + + Parameters + ---------- + atom_indices : array-like, shape=(n_atoms, ), + The atom indices to search around. + distance_cutoff : float, default=1.0, + The distance to search around atoms for pocket volumes. + n_cpus : int, default=1, + The number of cpus to use for determining pocket volumes. + """ + + def __init__(self, atom_indices, distance_cutoff=1.0, n_cpus=1): + self.atom_indices = atom_indices + if isinstance(self.atom_indices, (str)): + try: + self.atom_indices = np.loadtxt(self.atom_indices, dtype=int) + except: + self.atom_indices = np.array(np.load(self.atom_indices), dtype=int) + self.distance_cutoff = distance_cutoff + self.n_cpus = n_cpus + + def parse_pockets(self, pockets_dir): + """Searches through output directory for pdbs and pockets and + parses them for pocket sizes around selected residues.""" + pockets_dir = os.path.abspath(pockets_dir) + # get data file names + pocket_files = np.sort(glob.glob(pockets_dir + "/*/state*.pdb")) + pdb_files = np.sort(glob.glob(pockets_dir + "/../centers_masses/state*.pdb")) + # parallelize the parsing + file_info = list( + zip( + pdb_files, + pocket_files, + itertools.repeat(self.atom_indices), + itertools.repeat(self.distance_cutoff), + ) + ) + pool = Pool(processes=self.n_cpus) + pockets = pool.map(_determine_pocket_neighbors, file_info) + pool.terminate() + return np.array(pockets) + + +def _determine_pocket_neighbors(file_info): + pdb_filename, pocket_filename, atom_indices, distance_cutoff = file_info + pdb = md.load(pdb_filename) + pdb_pockets = md.load(pocket_filename) + pdb_xyz = pdb.xyz[0, atom_indices] + pdb_pockets_xyz = pdb_pockets.xyz[0] + close_iis = [] + for n in np.arange(pdb_xyz.shape[0]): + diffs = np.abs(pdb_pockets_xyz - pdb_xyz[n]) + dists = np.sqrt(np.einsum("ij,ij->i", diffs, diffs)) + close_iis.append(np.where(dists < distance_cutoff)[0]) + close_iis = np.unique(np.concatenate(close_iis)) + return len(close_iis) + + +def make_pocket_predictions(model, nn_path, centers, opt=tf.keras.optimizers.Adam()): + """Predicts a pocket increase probability for each residue + in each state in the centers + + model : object, MQAModel + An object of class MQA Model which specifies the architecture + of the network + + + nn_path : str + A path specifying the location of the input model's index + and dat files. This path is passed to load_checkpoint + + centers : MDTraj trajectory + A trajectory containing the structures for which to make a prediction + """ + from models import MQAModel + from util import load_checkpoint + + # Load model weights from checkpoint + load_checkpoint(model, opt, nn_path) + + aa2index = { + "ALA": 0, + "ARG": 1, + "ASN": 2, + "ASP": 3, + "CYS": 4, + "CYM": 4, + "GLU": 6, + "GLN": 5, + "GLY": 7, + "HIS": 8, + "ILE": 9, + "LEU": 10, + "LYS": 11, + "MET": 12, + "PHE": 13, + "PRO": 14, + "SER": 15, + "THR": 16, + "TRP": 17, + "TYR": 18, + "VAL": 19, + } + + pdbs = [] + for s in centers: + prot_iis = s.top.select("protein and (name N or name CA or name C or name O)") + prot_bb = s.atom_slice(prot_iis) + pdbs.append(prot_bb) + + B = len(centers) + L_max = np.max([pdb.top.n_residues for pdb in pdbs]) + X = np.zeros([B, L_max, 4, 3], dtype=np.float32) + S = np.zeros([B, L_max], dtype=np.int32) + + for i, prot_bb in enumerate(pdbs): + l = prot_bb.top.n_residues + xyz = prot_bb.xyz.reshape(l, 4, 3) + seq = [r.name for r in prot_bb.top.residues] + + S[i, :l] = np.asarray([aa2index[a] for a in seq], dtype=np.int32) + X[i] = np.pad( + xyz, [[0, L_max - l], [0, 0], [0, 0]], "constant", constant_values=(np.nan,) + ) + + isnan = np.isnan(X) + mask = np.isfinite(np.sum(X, (2, 3))).astype(np.float32) + X[isnan] = 0.0 + X = np.nan_to_num(X) + + prediction = model(X, S, mask, train=False, res_level=True) + return prediction + + +class PocketPredictionWrap(base_analysis): + """Analysis wrapper for pocket analysis using ligsite and + pocket prediction using the geometric vector perceptron. + This method balances selecting states with high pocket + volumes and those predicted to have high pocket volumes + in the future. + + Parameters + ---------- + model : object, MQAModel + An object of class MQA Model which specifies the architecture + of the network + nn_path : str + A path specifying the location of the input model's index + and dat files. This path is passed to load_checkpoint + alpha : float, default = 0.6 + Defines how to weight predctive component with the current + pocket volume. This is the percent weight that is given + to the predictive component. + i.e. r_i = (1 - alpha) * current_score + alpha * prediction_score + pocket_reporter : object, default = None, + How to rank pocket volumes. A specific object that calls + `parse_pockets` must be supplied. If None are specified, + will use `TopPockets`, which reports on all pocket volumes. + grid_spacing : float, default = 0.1, + The spacing for grid around the protein. + probe_radius : float, default = 0.14, + The radius of the grid point to probe for pocket elements. + min_rank : int, default = 4, + Minimum rank for defining a pocket element. Ranges from 1-7, 1 + being very shallow and 7 being a fully enclosed pocket element. + min_cluster_size : int, default = 0, + The minimum number of adjacent pocket elements to consider a + true pocket. Trims pockets smaller than this size. + n_cpus : int, + The number of cpus to use for pocket analysis. + build_full : bool, + Flag to either analyze all structures or to continue previous + analysis. + atom_indices : array-like, or string, default=None, + The atom indices to use for calculating pocket volumes. Can be + supplied as a path to a numpy file or a list of indices. + + Attributes + ---------- + msm_dir : str, + The MSM and adaptive sampling analysis directory. + output_folder : str, + The directory within the msm_dir that contains minimizations. + output_name : str, + The filename of the final rankings. + """ + + def __init__( + self, + model, + nn_path, + alpha=0.6, + pocket_reporter=None, + grid_spacing=0.1, + probe_radius=0.14, + min_rank=4, + min_cluster_size=0, + n_cpus=1, + build_full=True, + atom_indices=None, + **kwargs + ): + self.model = model + self.nn_path = nn_path + self.pocket_reporter = pocket_reporter + if self.pocket_reporter is None: + self.pocket_reporter = TopPockets(n_cpus=n_cpus) + self.grid_spacing = grid_spacing + self.probe_radius = probe_radius + self.min_rank = min_rank + self.min_cluster_size = min_cluster_size + self.n_cpus = n_cpus + self.build_full = build_full + self.atom_indices = atom_indices + if isinstance(self.atom_indices, (str)): + try: + self.atom_indices = np.loadtxt(self.atom_indices, dtype=int) + except: + self.atom_indices = np.array(np.load(self.atom_indices), dtype=int) + self.pocket_func = partial( + pockets.get_pockets, + grid_spacing=grid_spacing, + probe_radius=probe_radius, + min_rank=min_rank, + min_cluster_size=min_cluster_size, + n_procs=n_cpus, + ) + + @property + def class_name(self): + return "PocketPredictionWrap" + + @property + def config(self): + return { + "pocket_reporter": self.pocket_reporter, + "grid_spacing": self.grid_spacing, + "probe_radius": self.probe_radius, + "min_rank": self.min_rank, + "min_cluster_size": self.min_cluster_size, + "n_cpus": self.n_cpus, + "build_full": self.build_full, + "atom_indices": self.atom_indices, + } + + @property + def analysis_folder(self): + return "pocket_analysis" + + @property + def base_output_name(self): + return "composite_pocket_rank_per_state" + + def run(self): + # determine if analysis was already done + if os.path.exists(self.output_name): + pass + else: + # get pdb filenames + pdb_filenames = _get_filenames(self.msm_dir) + # get the pdb centers + centers = md.load( + self.msm_dir + "/data/full_centers.xtc", + top=self.msm_dir + "/prot_masses.pdb", + ) + if self.atom_indices is not None: + centers = centers.atom_slice(self.atom_indices) + # optionally determine pockets of all structures + if self.build_full: + cmd = ["mkdir " + self.output_folder] + _ = tools.run_commands(cmd) + save_pocket_elements( + self.pocket_func, + centers, + pdb_filenames, + self.output_folder, + self.n_cpus, + ) + # determine pockets of all non-processed states + else: + n_processed_states = len(glob.glob(self.output_folder + "/state*")) + save_pocket_elements( + self.pocket_func, + centers[n_processed_states:], + pdb_filenames[n_processed_states:], + self.output_folder, + self.n_cpus, + ) + # parses log files for pockets and save them + # pockets contains pocket volumes per state + pockets = self.pocket_reporter.parse_pockets(self.output_folder) + + # make a prediction + predictions = make_pocket_predictions(self.model, self.nn_path, centers) + + # feature scale + # other option is just to use predictions + np.save(self.output_name, predictions) diff --git a/src/fast/analysis/pocketminer.py b/src/fast/analysis/pocketminer.py new file mode 100644 index 0000000..5800c98 --- /dev/null +++ b/src/fast/analysis/pocketminer.py @@ -0,0 +1,295 @@ +# SPDX-License-Identifier: LGPL-2.1-or-later +# Author: Gavin N. John +# Contributors: +# Copyright (C) 2025, University of Pennsylvania AND California Institute of Technology (Joint) + +import numpy as np +import os +from .base_analysis import base_analysis + +from pypocketminer.validate_performance_on_xtals import process_strucs + +import tempfile + +from scipy.spatial import QhullError, Voronoi +from scipy.spatial.distance import cdist +import trimesh +import mdtraj as md +import traceback + +def get_backbone_residue_centers(traj): + """Get geometric centers of protein residues, matching process_strucs() residue order.""" + prot_iis = traj.top.select("protein and (name N or name CA or name C or name O)") + prot_bb = traj.atom_slice(prot_iis) + + residue_centers = [] + for res in prot_bb.top.residues: + atom_indices = [atom.index for atom in res.atoms] + coords = prot_bb.xyz[:, atom_indices, :] # shape: (n_frames, n_atoms_in_res, 3) + center = coords.mean(axis=1) # mean over atoms + residue_centers.append(center) + + return np.stack(residue_centers, axis=1) + +def compute_3d_voronoi_cells(points: np.ndarray, nitpicky: bool = True) -> dict: + """ + Approximates 3D Voronoi cells using Delaunay dual, returns trimesh meshes in-memory. Clips to CHull. + + Parameters: + points (np.ndarray): Nx3 input point cloud. + + Returns: + dict[int, trimesh.Trimesh]: Maps point index to its Voronoi cell mesh. + """ + + + unique_points, inverse_indices = np.unique(points, axis=0, return_inverse=True) + unique_index_to_orig_indices = {} + for orig_idx, unique_idx in enumerate(inverse_indices): + unique_index_to_orig_indices.setdefault(unique_idx, []).append(orig_idx) + + bounding_points = [] + maxes = [np.max(unique_points[:, i]) for i in range(3)] + mins = [np.min(unique_points[:, i]) for i in range(3)] + D = max([maxes[i] - mins[i] for i in range(3)]) + for i in range(2 ** 3): + bounding_points.append([ + maxes[0] + D if i & 0b001 == 0b001 else mins[0] - D, + maxes[1] + D if i & 0b010 == 0b010 else mins[1] - D, + maxes[2] + D if i & 0b100 == 0b100 else mins[2] - D, + ]) + bounding_points = np.array(bounding_points) + + voro = Voronoi(np.vstack([unique_points, bounding_points])) + + unique_voronoi_cells = {} + hull = trimesh.convex.convex_hull(unique_points) + if not hull.is_volume: + raise QhullError(f"CHull is degenerate!") + for i in range(len(unique_points)): + try: + region_idx = voro.point_region[i] + if region_idx < 0: + raise RuntimeError(f"Failed to get region index for points {unique_index_to_orig_indices[i]}") + region_vtx_idx = voro.regions[region_idx] + if any([point < 0 for point in region_vtx_idx]): + raise RuntimeError(f"Failed to get all points for region for points {unique_index_to_orig_indices[i]}") + try: + # Voronoi cells are convex, so taking the CHull of the vertices will get us + # the same region more cheaply and without risking watertightness + cell = trimesh.convex.convex_hull([voro.vertices[j] for j in region_vtx_idx]) + print(f"Initial mesh for points {unique_index_to_orig_indices[i]}: {cell}") + print(f"{cell.vertices}") + # Taking the chull of the intersection is fine because we're already convex + # This serves to repair any issues with the intersection mesh (e.g. holes) + # introduced by floating point artifacts and such + final_mesh = cell.intersection(hull).convex_hull + print(f"Final mesh for points {unique_index_to_orig_indices[i]}: {final_mesh}") + print(f"{final_mesh.vertices}") + if final_mesh.is_volume: + unique_voronoi_cells[i] = final_mesh + else: + raise RuntimeError(f"Failed to get volume for points {unique_index_to_orig_indices[i]}") + except Exception as e: + if nitpicky: + raise + else: + traceback.print_exception(type(e), e, e.__traceback__) + # Set it to empty mesh + unique_voronoi_cells[i] = trimesh.Trimesh(vertices=np.zeros((0, 3)), faces=np.zeros((0, 3), dtype=int)) + except Exception as e: + print(f"Failed for points {unique_index_to_orig_indices[i]}") + raise + + full_voronoi_cells = {} + for unique_idx, orig_idxs in unique_index_to_orig_indices.items(): + mesh = unique_voronoi_cells.get(unique_idx) + if mesh: + for orig_idx in orig_idxs: + full_voronoi_cells[orig_idx] = mesh + + return full_voronoi_cells + + +def physically_capped_voronoi_score(points, probs, power=1, epsilon=1e-3, nitpicky: bool = True): + """ + Computes a geometry-aware score using Voronoi cells, capping infinite regions + by intersecting with the Convex Hull. + + Parameters + ---------- + points : (N, 3) np.ndarray + 3D coordinates of residues. + probs : (N,) np.ndarray + Per-residue probabilities. + + Returns + ------- + score : float + Weighted sum of Voronoi volumes restricted by the CHull. + """ + + if len(points) != len(probs): + raise RuntimeError(f"Number of points ({len(points)}) does not match number of probs ({len(probs)})") + + if len(points) == 0: + return 0.0 + + try: + cells = compute_3d_voronoi_cells(points, nitpicky=nitpicky) + except QhullError as e: + if nitpicky: + raise + else: + traceback.print_exception(type(e), e, e.__traceback__) + print("Points are coplanar, score is zero") + return 0.0 + + total_score = 0.0 + for i, cell_mesh in cells.items(): + total_score += pow(cell_mesh.volume * probs[i], power) + + return total_score + + +class PMExpectedVolumeWrap(base_analysis): + """ + Runs PocketMiner on a trajectory or list of PDBs and returns + the maximum per-residue likelihood for each structure. + + Parameters + ---------- + model : TODO + """ + + def __init__(self, model, power=1): + self.model = model + self.power = power + + @property + def class_name(self): + return "PMExpectedVolumeWrap" + + @property + def config(self): + return { + "model": self.model, + "power": self.power + } + + @property + def base_output_name(self): + return "pocketminer_expected_volume" + + @property + def analysis_folder(self): + return None + + def run(self): + if os.path.exists(self.output_name): + return + + # load centers + traj = md.load(os.path.join(self.msm_dir, "data/full_centers.xtc"), top=os.path.join(self.msm_dir, "prot_masses.pdb")) + + # Calculate scores + scores = np.zeros(traj.n_frames, dtype="float64") + for i in range(traj.n_frames): + X, S, mask = process_strucs([traj[i]]) + preds = np.array(self.model(X, S, mask, train=False, res_level=True))[0] + scores[i] = physically_capped_voronoi_score(get_backbone_residue_centers(traj[i])[0], preds, power=self.power, nitpicky=False) + + np.save(self.output_name, scores) + +class PMExpectedVolumeWrapWithBase(base_analysis): + """ + Runs PocketMiner on a base structure and returns + the maximum per-residue likelihood for each structure. + + Parameters + ---------- + model : TODO + """ + + def __init__(self, model, power=1): + self.model = model + self.power = power + + @property + def class_name(self): + return "PMExpectedVolumeWrapWithBase" + + @property + def config(self): + return { + "model": self.model, + "power": self.power, + } + + @property + def base_output_name(self): + return "pocketminer_expected_volume_with_base" + + @property + def analysis_folder(self): + return None + + def run(self): + if os.path.exists(self.output_name): + return + + # load base + base_top = os.path.join(self.msm_dir, "prot_masses.pdb") + traj_base = md.load(base_top, top=base_top) + X, S, mask = process_strucs([traj_base[0]]) + preds = np.array(self.model(X, S, mask, train=False, res_level=True))[0] + + # load centers + traj = md.load(os.path.join(self.msm_dir, "data/full_centers.xtc"), top=os.path.join(self.msm_dir, "prot_masses.pdb")) + + # Calculate scores + scores = np.zeros(traj.n_frames, dtype="float64") + for i in range(traj.n_frames): + scores[i] = physically_capped_voronoi_score(get_backbone_residue_centers(traj[i])[0], preds, power=self.power, nitpicky=False) + + np.save(self.output_name, scores) + +class PMLikelihoodSumWrap(base_analysis): + def __init__(self, model, power=1): + self.model = model + self.power = power + + @property + def class_name(self): + return "PMLikelihoodSumWrap" + + @property + def config(self): + return { + "model": self.model, + "power": self.power, + } + + @property + def base_output_name(self): + return "pocketminer_likelihood_sum" + + @property + def analysis_folder(self): + return None + + def run(self): + if os.path.exists(self.output_name): + return + + # load centers + traj = md.load(os.path.join(self.msm_dir, "data/full_centers.xtc"), top=os.path.join(self.msm_dir, "prot_masses.pdb")) + + # Calculate scores + scores = np.zeros(traj.n_frames, dtype="float64") + for i in range(traj.n_frames): + X, S, mask = process_strucs([traj[i]]) + preds = np.array(self.model(X, S, mask, train=False, res_level=True))[0] + scores[i] = (preds ** self.power).sum() + + np.save(self.output_name, scores) diff --git a/analysis/pockets.py b/src/fast/analysis/pockets.py similarity index 64% rename from analysis/pockets.py rename to src/fast/analysis/pockets.py index 3b7868b..060a4f1 100644 --- a/analysis/pockets.py +++ b/src/fast/analysis/pockets.py @@ -32,7 +32,8 @@ def _get_filenames(msm_dir): """Returns pdb filenames""" pdb_filenames = glob.glob(msm_dir + "/centers_masses/state*.pdb") pdb_filenames_full = np.array( - [os.path.abspath(filename) for filename in np.sort(pdb_filenames)]) + [os.path.abspath(filename) for filename in np.sort(pdb_filenames)] + ) return pdb_filenames_full @@ -42,35 +43,34 @@ def _save_pocket_element(save_info): # gather save info pocket_element, state_name, output_folder = save_info # make state analysis directory and save pdb coords - _ = tools.run_commands('mkdir ' + output_folder) + _ = tools.run_commands("mkdir " + output_folder) pok_output_name = output_folder + "/" + state_name + "_pockets.pdb" - + pok_details_output_name = output_folder + "/pocket_sizes.dat" if pocket_element is None: - #Recent update to enspara returns None for no pockets instead of empty MDtraj traj - pocket_element=md.Trajectory(np.zeros((0,3)),md.Topology()) - pocket_element.save_pdb(pok_output_name) + # Recent update to enspara returns None for no pockets instead of empty MDtraj traj + pocket_element = md.Trajectory(np.zeros((0, 3)), md.Topology()) + pocket_element.save_pdb(pok_output_name) - else: - pocket_element.save_pdb(pok_output_name) - - # generate pocket size array (first element is the total size) + # generate pocket size array pok_sizes = np.array( - [len(list(resi.atoms)) for resi in list(pocket_element.top.residues)]) - pok_sizes = np.append(pok_sizes.sum(), pok_sizes) + [len(list(resi.atoms)) for resi in list(pocket_element.top.residues)] + ) # save pocket sizes pok_details_output_name = output_folder + "/pocket_sizes.dat" - np.savetxt(pok_details_output_name, pok_sizes, fmt='%d') + np.savetxt(pok_details_output_name, pok_sizes, fmt="%d") + return - -def save_pocket_elements( - pocket_func, centers, pdb_filenames, output_folder, n_procs): + +def save_pocket_elements(pocket_func, centers, pdb_filenames, output_folder, n_procs): """Function to calculate and save pocket elements / pocket info""" # determine the base state name and output folders tp create state_names = np.array( - [filename.split("/")[-1].split("-")[0] for filename in pdb_filenames]) + [filename.split("/")[-1].split("-")[0] for filename in pdb_filenames] + ) output_folders = np.array( - [output_folder + "/" + state_name for state_name in state_names]) + [output_folder + "/" + state_name for state_name in state_names] + ) # calculate pockets pocket_elements = pocket_func(centers) # generate zipped info to send to helper @@ -80,7 +80,7 @@ def save_pocket_elements( pool.map(_save_pocket_element, save_info) pool.terminate() return - + def _parse_pocket_file(pocket_info): """Helper to parse pocket data file for a pocket volume.""" @@ -91,13 +91,13 @@ def _parse_pocket_file(pocket_info): if pocket_num is None: psize = np.sum(pocket_sizes) else: - psize = pocket_sizes[pocket_num] + psize = pocket_sizes[pocket_num - 1] return psize class TopPockets: """Reports pocket volume of a particular pocket. - + Parameters ---------- pocket_number : int, default=None, @@ -109,7 +109,6 @@ def __init__(self, pocket_number=None, n_cpus=1): self.pocket_number = pocket_number self.n_cpus = n_cpus - def parse_pockets(self, pockets_dir): """Searches through output directory for pocket_size files and parses them for pocket sizes of a given pocket num.""" @@ -126,7 +125,7 @@ def parse_pockets(self, pockets_dir): class ResiduePockets: """Reports pocket volume around selected residues. - + Parameters ---------- atom_indices : array-like, shape=(n_atoms, ), @@ -143,8 +142,7 @@ def __init__(self, atom_indices, distance_cutoff=1.0, n_cpus=1): try: self.atom_indices = np.loadtxt(self.atom_indices, dtype=int) except: - self.atom_indices = np.array( - np.load(self.atom_indices), dtype=int) + self.atom_indices = np.array(np.load(self.atom_indices), dtype=int) self.distance_cutoff = distance_cutoff self.n_cpus = n_cpus @@ -158,16 +156,67 @@ def parse_pockets(self, pockets_dir): # parallelize the parsing file_info = list( zip( - pdb_files, pocket_files, + pdb_files, + pocket_files, itertools.repeat(self.atom_indices), - itertools.repeat(self.distance_cutoff))) + itertools.repeat(self.distance_cutoff), + ) + ) + pool = Pool(processes=self.n_cpus) + pockets = pool.map(_determine_neighboring_pockets, file_info) + pool.terminate() + return np.array(pockets) + + +class SpecificPockets: + """Reports pocket volume around selected atom indices. + Pocket grid points must be surrounded by the selected + atom indices to be counted. + + Parameters + ---------- + atom_indices : array-like, shape=(n_atoms, ), + The atom indices to search around. + closest_surrounding_atoms_threshold : int, default=5, + For a pocket grid point to be counted, its n closest + atom neighbors must be part of the atom_indices + n_cpus : int, default=1, + The number of cpus to use for determining pocket volumes. + """ + + def __init__(self, atom_indices, closest_surrounding_atoms_threshold=5, n_cpus=1): + self.atom_indices = atom_indices + if isinstance(self.atom_indices, (str)): + try: + self.atom_indices = np.loadtxt(self.atom_indices, dtype=int) + except: + self.atom_indices = np.array(np.load(self.atom_indices), dtype=int) + self.closest_surrounding_atoms_threshold = closest_surrounding_atoms_threshold + self.n_cpus = n_cpus + + def parse_pockets(self, pockets_dir): + """Searches through output directory for pdbs and pockets and + parses them for pocket sizes around selected residues.""" + pockets_dir = os.path.abspath(pockets_dir) + # get data file names + pocket_files = np.sort(glob.glob(pockets_dir + "/*/state*.pdb")) + pdb_files = np.sort(glob.glob(pockets_dir + "/../centers_masses/state*.pdb")) + # parallelize the parsing + file_info = list( + zip( + pdb_files, + pocket_files, + itertools.repeat(self.atom_indices), + itertools.repeat(self.closest_surrounding_atoms_threshold), + ) + ) pool = Pool(processes=self.n_cpus) pockets = pool.map(_determine_pocket_neighbors, file_info) pool.terminate() return np.array(pockets) -def _determine_pocket_neighbors(file_info): +def _determine_neighboring_pockets(file_info): pdb_filename, pocket_filename, atom_indices, distance_cutoff = file_info pdb = md.load(pdb_filename) pdb_pockets = md.load(pocket_filename) @@ -176,11 +225,29 @@ def _determine_pocket_neighbors(file_info): close_iis = [] for n in np.arange(pdb_xyz.shape[0]): diffs = np.abs(pdb_pockets_xyz - pdb_xyz[n]) - dists = np.sqrt(np.einsum('ij,ij->i', diffs, diffs)) + dists = np.sqrt(np.einsum("ij,ij->i", diffs, diffs)) close_iis.append(np.where(dists < distance_cutoff)[0]) close_iis = np.unique(np.concatenate(close_iis)) return len(close_iis) - + + +def _determine_pocket_neighbors(file_info): + pdb_filename, pocket_filename, atom_indices, closest_surrounding_atoms_threshold = ( + file_info + ) + pdb = md.load(pdb_filename) + pdb_pockets = md.load(pocket_filename) + pdb_xyz = pdb.xyz[0] + pdb_pockets_xyz = pdb_pockets.xyz[0] + pocket_volume = 0 + for pg in pdb_pockets_xyz: + diff = np.abs(pdb_xyz - pg) + dist = np.sqrt(np.einsum("ij,ij->i", diff, diff)) + top_n_closest_atoms = dist.argsort()[:closest_surrounding_atoms_threshold] + if all([ix in atom_indices for ix in top_n_closest_atoms]): + pocket_volume += 1 + return pocket_volume + class PocketWrap(base_analysis): """Analysis wrapper for pocket analysis using ligsite. @@ -219,10 +286,19 @@ class PocketWrap(base_analysis): output_name : str, The filename of the final rankings. """ + def __init__( - self, pocket_reporter=None, grid_spacing=0.1, probe_radius=0.14, - min_rank=4, min_cluster_size=0, n_cpus=1, build_full=True, - atom_indices=None, **kwargs): + self, + pocket_reporter=None, + grid_spacing=0.1, + probe_radius=0.14, + min_rank=4, + min_cluster_size=0, + n_cpus=1, + build_full=True, + atom_indices=None, + **kwargs + ): self.pocket_reporter = pocket_reporter if self.pocket_reporter is None: self.pocket_reporter = TopPockets(n_cpus=n_cpus) @@ -237,12 +313,15 @@ def __init__( try: self.atom_indices = np.loadtxt(self.atom_indices, dtype=int) except: - self.atom_indices = np.array( - np.load(self.atom_indices), dtype=int) + self.atom_indices = np.array(np.load(self.atom_indices), dtype=int) self.pocket_func = partial( - pockets.get_pockets, grid_spacing=grid_spacing, - probe_radius=probe_radius, min_rank=min_rank, - min_cluster_size=min_cluster_size, n_procs=n_cpus) + pockets.get_pockets, + grid_spacing=grid_spacing, + probe_radius=probe_radius, + min_rank=min_rank, + min_cluster_size=min_cluster_size, + n_procs=n_cpus, + ) @property def class_name(self): @@ -251,15 +330,15 @@ def class_name(self): @property def config(self): return { - 'pocket_reporter': self.pocket_reporter, - 'grid_spacing': self.grid_spacing, - 'probe_radius': self.probe_radius, - 'min_rank': self.min_rank, - 'min_cluster_size': self.min_cluster_size, - 'n_cpus': self.n_cpus, - 'build_full': self.build_full, - 'atom_indices': self.atom_indices - } + "pocket_reporter": self.pocket_reporter, + "grid_spacing": self.grid_spacing, + "probe_radius": self.probe_radius, + "min_rank": self.min_rank, + "min_cluster_size": self.min_cluster_size, + "n_cpus": self.n_cpus, + "build_full": self.build_full, + "atom_indices": self.atom_indices, + } @property def analysis_folder(self): @@ -279,26 +358,32 @@ def run(self): # get the pdb centers centers = md.load( self.msm_dir + "/data/full_centers.xtc", - top=self.msm_dir + "/prot_masses.pdb") + top=self.msm_dir + "/prot_masses.pdb", + ) if self.atom_indices is not None: centers = centers.atom_slice(self.atom_indices) # optionally determine pockets of all structures if self.build_full: - cmd = ['mkdir ' + self.output_folder] + cmd = ["mkdir " + self.output_folder] _ = tools.run_commands(cmd) save_pocket_elements( - self.pocket_func, centers, pdb_filenames, - self.output_folder, self.n_cpus) + self.pocket_func, + centers, + pdb_filenames, + self.output_folder, + self.n_cpus, + ) # determine pockets of all non-processed states else: - n_processed_states = len( - glob.glob(self.output_folder + "/state*")) + n_processed_states = len(glob.glob(self.output_folder + "/state*")) save_pocket_elements( - self.pocket_func, centers[n_processed_states:], - pdb_filenames[n_processed_states:], self.output_folder, - self.n_cpus) + self.pocket_func, + centers[n_processed_states:], + pdb_filenames[n_processed_states:], + self.output_folder, + self.n_cpus, + ) # parses log files for pockets and save them pockets = self.pocket_reporter.parse_pockets(self.output_folder) + print(self.output_name, pockets) np.save(self.output_name, pockets) - - diff --git a/analysis/rmsd.py b/src/fast/analysis/rmsd.py similarity index 89% rename from analysis/rmsd.py rename to src/fast/analysis/rmsd.py index 23aed8f..63c7f8d 100644 --- a/analysis/rmsd.py +++ b/src/fast/analysis/rmsd.py @@ -43,8 +43,8 @@ class RMSDWrap(base_analysis): output_name : str, The file containing rankings. """ - def __init__( - self, base_struct, atom_indices=None): + + def __init__(self, base_struct, atom_indices=None): # determine base_struct self.base_struct = base_struct if type(base_struct) is md.Trajectory: @@ -65,8 +65,8 @@ def class_name(self): @property def config(self): return { - 'base_struct': self.base_struct, - 'atom_indices': self.atom_indices, + "base_struct": self.base_struct, + "atom_indices": self.atom_indices, } @property @@ -84,8 +84,10 @@ def run(self): else: # load centers centers = md.load( - "./data/full_centers.xtc", top=self.base_struct_md, - atom_indices=self.atom_indices_vals) + "./data/full_centers.xtc", + top=self.base_struct_md, + atom_indices=self.atom_indices_vals, + ) # get subset if necessary if self.atom_indices_vals is None: struct_sub = self.base_struct_md @@ -94,4 +96,3 @@ def run(self): # calculate and save rmsds rmsds = md.rmsd(centers, struct_sub) np.save(self.output_name, rmsds) - diff --git a/src/fast/analysis/specific_contacts.py b/src/fast/analysis/specific_contacts.py new file mode 100644 index 0000000..e1f4f6b --- /dev/null +++ b/src/fast/analysis/specific_contacts.py @@ -0,0 +1,129 @@ +# Author: Artur Meller , Maxwell Zimmerman +# Modified from code in contacts.py +# Copywright (C) 2017, Washington University in St. Louis +# All rights reserved. +# Unauthorized copying of this file, via any medium, is strictly prohibited +# Proprietary and confidential + + +####################################################################### +# imports +####################################################################### + + +import glob +import itertools +import mdtraj as md +import numpy as np +import os +from .base_analysis import base_analysis +from .. import tools + + +####################################################################### +# code +####################################################################### + + +def best_hummer_q(traj, native, atom_pairs): + """Compute the fraction of contacts present based on predefined list + Best, Hummer and Eaton [1]. + Adapted from: 'http://mdtraj.org/latest/examples/native-contact.html' + + Parameters + ---------- + traj : md.Trajectory + The trajectory to do the computation for + native : md.Trajectory + The 'native state'. This can be an entire trajecory, or just a single frame. + Only the first conformation is used + atom_pairs : np.array + Pairs of atoms for which to determine if contacts are still present + + Returns + ------- + q : np.array, shape=(len(traj),) + The fraction of native contacts in each frame of `traj` + + References + ---------- + ..[1] Best, Hummer, and Eaton, "Native contacts determine protein folding + mechanisms in atomistic simulations" PNAS (2013) + """ + + BETA_CONST = 10 # 1/nm, decreased to decrease slope + LAMBDA_CONST = 2.5 # increased to encourage large changes + + # compute these distances for the whole trajectory + r = md.compute_distances(traj, atom_pairs) + # and recompute them for just the native state + r0 = md.compute_distances(native[0], atom_pairs) + q = np.mean(1.0 / (1 + np.exp(BETA_CONST * (r - LAMBDA_CONST * r0))), axis=1) + + print("total number of contacts is: %s" % atom_pairs.shape[0]) + print("value of q: %s" % q) + return q + + +class SpecificContactsWrap(base_analysis): + """Analyses the fraction of native contacts present based on a predefined + list of contacts in the starting conformation. + + Parameters + ---------- + base_struct : str or md.Trajectory, + The base structure to compare for native contacts. This + topology must match the structures to analyse. Can be provided + as a pdb location or an md.Trajectory object. + atom_pairs : str or array, + The atom indice pairs to use for computing native contacts. Can be + provided as a data file to load or an array. + + Attributes + ---------- + output_name : str, + The file containing rankings. + """ + + def __init__(self, base_struct, atom_pairs): + # determine base_struct + self.base_struct = base_struct + if type(base_struct) is md.Trajectory: + self.base_struct_md = self.base_struct + else: + self.base_struct_md = md.load(base_struct) + # determine atom indices + self.atom_pairs = atom_pairs + if type(atom_pairs) is str: + self.atom_pairs_vals = np.loadtxt(atom_pairs, dtype=int) + else: + self.atom_pairs_vals = self.atom_pairs + + @property + def class_name(self): + return "SpecificContactsWrap" + + @property + def config(self): + return { + "base_struct": self.base_struct, + "atom_pairs": self.atom_pairs, + } + + @property + def analysis_folder(self): + return None + + @property + def base_output_name(self): + return "specific_contacts_per_state" + + def run(self): + # determine if file already exists + if os.path.exists(self.output_name): + pass + else: + # load centers + centers = md.load("./data/full_centers.xtc", top=self.base_struct_md) + contacts = best_hummer_q(centers, self.base_struct_md, self.atom_pairs_vals) + np.save(self.output_name, contacts) diff --git a/analysis/upside_energy.py b/src/fast/analysis/upside_energy.py similarity index 82% rename from analysis/upside_energy.py rename to src/fast/analysis/upside_energy.py index 914b3b5..918c8b9 100644 --- a/analysis/upside_energy.py +++ b/src/fast/analysis/upside_energy.py @@ -14,10 +14,10 @@ import glob import itertools import mdtraj as md -import mdtraj_upside as mu # has function for parsing Upside trajectories into MDTraj +import mdtraj_upside as mu # has function for parsing Upside trajectories into MDTraj import numpy as np import os -import upside_engine as ue # computing energies +import upside_engine as ue # computing energies from .base_analysis import base_analysis from .. import tools @@ -40,8 +40,8 @@ class UpsideEnergyWrap(base_analysis): output_name : str, The file containing rankings. """ - def __init__( - self, sim_filename): + + def __init__(self, sim_filename): # determine base_struct self.sim_filename = os.path.abspath(sim_filename) @@ -52,7 +52,7 @@ def class_name(self): @property def config(self): return { - 'sim_filename': self.sim_filename, + "sim_filename": self.sim_filename, } @property @@ -69,12 +69,11 @@ def run(self): pass else: # load centers - centers = md.load( - "./data/full_centers.xtc", top="./prot_masses.pdb") + centers = md.load("./data/full_centers.xtc", top="./prot_masses.pdb") pos = mu.extract_bb_pos_angstroms(centers) engine = ue.Upside(self.sim_filename) # calculate and save energies energies = np.zeros(centers.n_frames) for i, pos_i in enumerate(pos): energies[i] = engine.energy(pos_i) - np.save(self.output_name, energies) + np.save(self.output_name, energies) diff --git a/base.py b/src/fast/base.py similarity index 92% rename from base.py rename to src/fast/base.py index 9ab3e54..bea6daa 100644 --- a/base.py +++ b/src/fast/base.py @@ -1,5 +1,6 @@ import numpy as np + class base: def __init__(self): pass @@ -14,7 +15,8 @@ def __str__(self): # convert config keys and values to a list, where each element # is "key=value," s_inputs = np.array( - [str("%s=%s,") % (k,v) for (k,v) in list(zip(keys, values))]) + [str("%s=%s,") % (k, v) for (k, v) in list(zip(keys, values))] + ) # specify the maximum line length for output max_l_len = 79 # initialize string output and length of first line @@ -33,4 +35,3 @@ def __str__(self): # parenthesis s_out = s_out[:-2] + ")" return s_out - diff --git a/exception.py b/src/fast/exception.py similarity index 95% rename from exception.py rename to src/fast/exception.py index 7691e02..3f098b7 100644 --- a/exception.py +++ b/src/fast/exception.py @@ -1,9 +1,10 @@ -"""Custom exceptions. -""" +"""Custom exceptions.""" + class DataInvalid(Exception): """The data provided is structurally invalid (i.e. mismatched array lengths, numbers that are out of range, or unexpected data type).""" + pass @@ -13,15 +14,18 @@ class ImproperlyConfigured(Exception): class MissingData(Exception): """Data is not present or is in the wrong location.""" + pass class UnexpectedResult(Exception): """The process has given an unexpected result that was not accounted for.""" + pass class ConvergenceWarning(Exception): """The iterative proceedure failed to converge""" + pass diff --git a/src/fast/md_gen/__init__.py b/src/fast/md_gen/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/fast/md_gen/gromacs.py b/src/fast/md_gen/gromacs.py new file mode 100644 index 0000000..614dcb4 --- /dev/null +++ b/src/fast/md_gen/gromacs.py @@ -0,0 +1,260 @@ +# Author: Maxwell I. Zimmerman +# Contributors: +# Copywright (C) 2017, Washington University in St. Louis +# All rights reserved. +# Unauthorized copying of this file, via any medium, is strictly prohibited +# Proprietary and confidential + +# Rewritten by: Gavin N. John +# Copyright (C) 2025, University of Pennsylvania AND California Institute of Technology (Joint) +# Licensed under the terms of the GNU Lesser General Public License, version 2.1 or later + +####################################################################### +# imports +####################################################################### + + +import mdtraj as md +import numpy as np +import os +from .. import tools +from .. import submissions +from ..base import base + + +####################################################################### +# code +####################################################################### + + +class GromacsProcessing(base): + """Generates gromacs commands for aligning a trajectory and + determining output coordinates.""" + + def __init__( + self, + *, + align_group=None, + output_group=None, + center_group=None, + pbc="mol", + ur="compact", + index_file=None, + ): + self.align_group = str(align_group) + self.output_group = str(output_group) + self.center_group = str(center_group) + self.pbc = pbc + self.ur = ur + self.index_file = os.path.abspath(index_file) if index_file else None + + @property + def class_name(self): + return "GromacsProcessing" + + @property + def config(self): + return { + "align_group": self.align_group, + "output_group": self.output_group, + "pbc": self.pbc, + "ur": self.ur, + } + + def build_trjconv_command( + self, input_xtc, output_xtc, groups, tpr="md.tpr", tag="align" + ): + base_cmd = f"gmx trjconv -f {input_xtc} -o {output_xtc} -s {tpr} -center -pbc {self.pbc} -ur {self.ur}" + if self.index_file: + base_cmd += f" -n {self.index_file}" + return f"echo '{groups}' | {base_cmd}" + + def run(self): + align_groups, output_groups = self._group_params_by_pbc() + cmd_align = self.build_trjconv_command( + "frame0.xtc", "frame0_aligned.xtc", align_groups + ) + cmd_output = self.build_trjconv_command( + "frame0.xtc", "frame0_masses.xtc", output_groups + ) + return f"{cmd_align}\n{cmd_output}" + + def _group_params_by_pbc(self): + match self.pbc: + case "cluster": + return ( + f"{self.align_group} {self.center_group} 0", + f"{self.align_group} {self.center_group} {self.output_group}", + ) + case "nojump": + return ( + f"{self.center_group} 0", + f"{self.center_group} {self.output_group}", + ) + case "mol": + return ( + f"{self.align_group} 0", + f"{self.align_group} {self.output_group}", + ) + case _: + raise ValueError(f"Unknown pbc: {self.pbc}") + +class Gromacs(base): + """Gromacs wrapper for running md simulations or minimizing + structures + + Parameters + ---------- + top_file : str, + Gromacs topology filename. + mdp_file : str, + Gromacs mdp file that specifies simulation parameters. + n_cpus : int, default = 1, + The number of cpus to use with the simulation. + n_gpus : int, default = None, + The number of gpus to use with the simulation. If None, will + only use cpus. + processing_obj : object, default = None, + Object that when run will output commands for processing + trajectory. Look at GromacsProcessing. + index_file : str, default = None, + Optionally supply an index file. + itp_files : list, default = None, + Optionally supply a list of itp files that go along with the + topology file. + submission_obj : object, + Submission object used for running the simulation. Look into + SlurmSub or OSSub. + max_warn : int, default = 2, + Maximum number of gromacs warnings to allow. + min_run : bool, default = False, + Is this a minimization run? Helps with output naming. + setup_path : str, default = None, + The path to a file to source before running Gromacs. + For example, if using singularity, it should alias gmx + to `singularity run ...` + As another example, if using Gromacs normally with GPU + acceleration but with an unknown GPU type, this script + can detect the GPU type and load the correct module and + GMXRC. + """ + def __init__( + self, + *, + top_file, + mdp_file, + n_cpus=1, + n_gpus=None, + processing_obj, + index_file=None, + itp_files=None, + submission_obj = None, + max_warn=2, + min_run=False, + setup_path=None, + **kwargs, + ): + self.top_file = os.path.abspath(top_file) + self.mdp_file = os.path.abspath(mdp_file) + self.n_cpus = n_cpus + self.n_gpus = n_gpus + self.index_file = os.path.abspath(index_file) if index_file else None + self.processing_obj = processing_obj + self.submission_obj = submission_obj if submission_obj else GromacsProcessing( + index_file=index_file, + **kwargs + ) + self.itp_files = ( + np.array([os.path.abspath(f) for f in itp_files]) if itp_files else None + ) + self.max_warn = str(max_warn) + self.min_run = min_run + self.setup_path = os.path.abspath(setup_path) if setup_path else None + self.kwargs = kwargs + + @property + def class_name(self): + return "Gromacs" + + @property + def config(self): + return { + "top_file": self.top_file, + "mdp_file": self.mdp_file, + "n_cpus": self.n_cpus, + "n_gpus": self.n_gpus, + "processing_obj": self.processing_obj, + "index_file": self.index_file, + "itp_files": self.itp_files, + "submission_obj": self.submission_obj, + "max_warn": self.max_warn, + "min_run": self.min_run, + "setup_path": self.setup_path, + } + + def setup_run(self, struct, output_dir=None): + self.output_dir = os.path.abspath(output_dir or "./") + os.makedirs(self.output_dir, exist_ok=True) + + if isinstance(struct, md.Trajectory): + struct.save_gro(os.path.join(self.output_dir, "start.gro")) + self.start_name = os.path.join(self.output_dir, "start.gro") + else: + self.start_name = os.path.abspath(struct) + + if self.itp_files is not None: + tools.run_commands( + [f"cp {file} {self.output_dir} -r" for file in self.itp_files] + ) + + def generate_grompp_cmd(self, base_output): + cmd = f"gmx grompp -f {self.mdp_file} -c {self.start_name} -p {self.top_file} -o {base_output} -maxwarn {self.max_warn}" + if self.index_file: + cmd += f" -n {self.index_file}" + return cmd + + def generate_mdrun_cmd(self, base_output): + cmd = ( + f"gmx mdrun -cpi state -g md -s {base_output} -o {base_output} " + f"-c after_{base_output} -v -nt {self.n_cpus} " + "-nb gpu -bonded gpu -pme gpu" + ) + if not self.min_run: + cmd += " -x frame0" + if self.n_gpus: + if self.n_cpus % self.n_gpus != 0: + raise ValueError("CPU count must be divisible by GPU count") + cmd += f" -ntmpi {self.n_gpus} -ntomp {self.n_cpus // self.n_gpus}" + cmd += " " + " ".join([f"-{k} {v}" for k, v in self.kwargs.items()]) + return cmd + + def run(self, struct, output_dir=None, check_continue=True): + self.setup_run(struct, output_dir) + base_output = "em" if self.min_run else "md" + grompp_cmd = self.generate_grompp_cmd(base_output) + mdrun_cmd = self.generate_mdrun_cmd(base_output) + + if self.setup_path: + setup_cmd = f"source {self.setup_path}\n" + else: + setup_cmd = "" + + if check_continue: + tpr_check = os.path.join(self.output_dir, "md.tpr") + grompp_cmd = ( + f'if [ ! -f "{tpr_check}" ]; then\n' + ' echo "Didn\'t find md.tpr, running grompp..."\n' + f" {grompp_cmd}\n" + 'else\n echo "Found md.tpr, skipping grompp"\nfi\n' + ) + + cmds = [ + setup_cmd, + "\n\n", + grompp_cmd, + "\n\n", + mdrun_cmd, + "\n\n", + self.processing_obj.run() + ] + return self.submission_obj.run(cmds, output_dir=self.output_dir) diff --git a/md_gen/process_upside.py b/src/fast/md_gen/process_upside.py similarity index 64% rename from md_gen/process_upside.py rename to src/fast/md_gen/process_upside.py index f7ec965..3e3beda 100755 --- a/md_gen/process_upside.py +++ b/src/fast/md_gen/process_upside.py @@ -6,9 +6,10 @@ parser = argparse.ArgumentParser() -parser.add_argument('--input_file', help='input upside file') -parser.add_argument('--output_file', help='output xtc filename') -parser.add_argument('--align', action='store_true', help='flag to align trj') +parser.add_argument("--input_file", help="input upside file") +parser.add_argument("--output_file", help="output xtc filename") +parser.add_argument("--align", action="store_true", help="flag to align trj") + def entry_point(): @@ -23,5 +24,5 @@ def entry_point(): trj.save_xtc(output_file) -if __name__=='__main__': +if __name__ == "__main__": entry_point() diff --git a/md_gen/upside.py b/src/fast/md_gen/upside.py similarity index 57% rename from md_gen/upside.py rename to src/fast/md_gen/upside.py index c664c05..cc269cf 100644 --- a/md_gen/upside.py +++ b/src/fast/md_gen/upside.py @@ -25,6 +25,7 @@ class UpsideProcessing(base): """Generates gromacs commands for aligning a trajectory and determining output coordinates.""" + def __init__(self, align=True): self.align = align @@ -34,12 +35,18 @@ def class_name(self): @property def config(self): - return {'align': self.align} + return {"align": self.align} def run(self, input_file, output_file): - process_cmd = "/home/mizimmer/programs/fast/md_gen/process_upside.py " + \ - " --input_file " + input_file + \ - " --output_file " + output_file + process_upside_path = os.path.join(os.path.dirname(os.path.abspath(__file__)), "process_upside.py") + process_cmd = ( + process_upside_path + + " " + + " --input_file " + + input_file + + " --output_file " + + output_file + ) if self.align: process_cmd += " --align" return process_cmd + "\n" @@ -61,15 +68,24 @@ class Upside(base): to Max's install. processing_obj : object, default = None, Object that when run will output commands for processing - trajectory. Look at GromaxProcessing. + trajectory. Look at GromacsProcessing. submission_obj : object, Submission object used for running the simulation. Look into SlurmSub or OSSub. """ + def __init__( - self, fasta_file, output_name="simulation.up", - output_basename='upside_sim', upside_dir=None, processing_obj=None, - submission_obj=None, duration='1e7', frame_interval='1e2', temperature=0.5): + self, + fasta_file, + output_name="simulation.up", + output_basename="upside_sim", + upside_dir=None, + processing_obj=None, + submission_obj=None, + duration="1e7", + frame_interval="1e2", + temperature=0.5, + ): self.fasta_file = os.path.abspath(fasta_file) self.output_name = output_name self.output_basename = output_basename @@ -91,10 +107,10 @@ def class_name(self): @property def config(self): return { - 'fasta_file': self.fasta_file, - 'output_name': self.output_name, - 'upside_py_dir': self.upside_py_dir, - 'upside_param_dir': self.upside_param_dir + "fasta_file": self.fasta_file, + "output_name": self.output_name, + "upside_py_dir": self.upside_py_dir, + "upside_param_dir": self.upside_param_dir, } def setup_run(self, struct, output_dir=None): @@ -105,15 +121,15 @@ def setup_run(self, struct, output_dir=None): self.output_dir = os.path.abspath(self.output_dir) # generate directory if it doesn't exist if not os.path.exists(self.output_dir): - tools.run_commands('mkdir ' + self.output_dir) + tools.run_commands("mkdir " + self.output_dir) # determine starting structure filename if isinstance(struct, str): - if struct[-3:] == 'gro': + if struct[-3:] == "gro": struct = md.load(struct) if type(struct) is md.Trajectory: - struct.save_pdb(self.output_dir + '/start.pdb') - self.start_name = self.output_dir + '/start.pdb' - elif (struct is None) or (struct == 'None'): + struct.save_pdb(self.output_dir + "/start.pdb") + self.start_name = self.output_dir + "/start.pdb" + elif (struct is None) or (struct == "None"): self.start_name = None else: self.start_name = os.path.abspath(struct) @@ -123,40 +139,69 @@ def run(self, struct, output_dir=None): # setup_run self.setup_run(struct=struct, output_dir=output_dir) # if starting structure is available, process it - upside_config_cmd = self.upside_py_dir + "/upside_config.py" \ - " --output " + self.output_name + \ - " --fasta " + self.fasta_file + \ - " --hbond-energy $(cat " + self.upside_param_dir + "/ff_1/hbond)" + \ - " --dynamic-rotamer-1body " + \ - " --rotamer-placement " + self.upside_param_dir + "/ff_1/sidechain.h5" + \ - " --rotamer-interaction " + self.upside_param_dir + "/ff_1/sidechain.h5" + \ - " --environment " + self.upside_param_dir + "/ff_1/environment.h5" + \ - " --rama-library " + self.upside_param_dir + "/common/rama.dat" + \ - " --rama-sheet-mixing-energy $(cat " + self.upside_param_dir + "/ff_1/sheet)" + \ - " --reference-state-rama " + self.upside_param_dir + "/common/rama_reference.pkl" + upside_config_cmd = ( + self.upside_py_dir + "/upside_config.py" + " --output " + + self.output_name + + " --fasta " + + self.fasta_file + + " --hbond-energy $(cat " + + self.upside_param_dir + + "/ff_1/hbond)" + + " --dynamic-rotamer-1body " + + " --rotamer-placement " + + self.upside_param_dir + + "/ff_1/sidechain.h5" + + " --rotamer-interaction " + + self.upside_param_dir + + "/ff_1/sidechain.h5" + + " --environment " + + self.upside_param_dir + + "/ff_1/environment.h5" + + " --rama-library " + + self.upside_param_dir + + "/common/rama.dat" + + " --rama-sheet-mixing-energy $(cat " + + self.upside_param_dir + + "/ff_1/sheet)" + + " --reference-state-rama " + + self.upside_param_dir + + "/common/rama_reference.pkl" + ) # generate mdrun command - run_cmd = self.upside_obj + \ - " --duration " + self.duration + \ - " --frame-interval " + self.frame_interval + \ - " --temperature " + self.temperature + \ - " --seed $RANDOM " + \ - self.output_name + "\n" + run_cmd = ( + self.upside_obj + + " --duration " + + self.duration + + " --frame-interval " + + self.frame_interval + + " --temperature " + + self.temperature + + " --seed $RANDOM " + + self.output_name + + "\n" + ) if self.start_name is not None: - pdb_process_cmd = self.upside_py_dir + \ - "/PDB_to_initial_structure.py " + self.start_name + " " + \ - self.output_basename + "\n" - upside_config_cmd += " --initial-structure " + self.output_basename + ".initial.pkl\n" + pdb_process_cmd = ( + self.upside_py_dir + + "/PDB_to_initial_structure.py " + + self.start_name + + " " + + self.output_basename + + "\n" + ) + upside_config_cmd += ( + " --initial-structure " + self.output_basename + ".initial.pkl\n" + ) cmds = [pdb_process_cmd, upside_config_cmd, run_cmd] else: - cmds = [upside_config_cmd+"\n", run_cmd] + cmds = [upside_config_cmd + "\n", run_cmd] # combine commands and submit to submission object try: cmds.append(self.processing_obj.run(self.output_name, "frame0_aligned.xtc")) cmds.append(self.processing_obj.run(self.output_name, "frame0_masses.xtc")) except: pass -# print(cmds) + # print(cmds) job_id = self.submission_obj.run(cmds, output_dir=output_dir) return job_id - - diff --git a/msm_gen/__init__.py b/src/fast/msm_gen/__init__.py similarity index 60% rename from msm_gen/__init__.py rename to src/fast/msm_gen/__init__.py index 59e8eef..980bba5 100644 --- a/msm_gen/__init__.py +++ b/src/fast/msm_gen/__init__.py @@ -1,2 +1,3 @@ from .clustering import ClusterWrap +from .sasa_clustering import SASAClusterWrap from .save_states import SaveWrap diff --git a/msm_gen/clustering.py b/src/fast/msm_gen/clustering.py similarity index 73% rename from msm_gen/clustering.py rename to src/fast/msm_gen/clustering.py index 2826dcd..ccb03ee 100644 --- a/msm_gen/clustering.py +++ b/src/fast/msm_gen/clustering.py @@ -42,22 +42,24 @@ def load_trjs(trj_filenames, n_procs=1, **kwargs): """Parallelize loading trajectories from msm directory.""" # get filenames trj_filenames_test = np.array( - [ - os.path.abspath(f) - for f in np.sort(np.array(glob.glob("trajectories/*.xtc")))]) + [os.path.abspath(f) for f in np.sort(np.array(glob.glob("trajectories/*.xtc")))] + ) t0 = time.time() diffs = np.setdiff1d(trj_filenames, trj_filenames_test) while diffs.shape[0] != 0: t1 = time.time() logging.info( - 'waiting on nfs. missing %d files (%0.2f s)' % \ - (trj_filenames.shape[0]-trj_filenames_test.shape[0], t1-t0)) + "waiting on nfs. missing %d files (%0.2f s)" + % (trj_filenames.shape[0] - trj_filenames_test.shape[0], t1 - t0) + ) time.sleep(15) - _ = tools.run_commands('ls trajectories/*.xtc') + _ = tools.run_commands("ls trajectories/*.xtc") trj_filenames_test = np.array( [ - os.path.abspath(f) - for f in np.sort(np.array(glob.glob("trajectories/*.xtc")))]) + os.path.abspath(f) + for f in np.sort(np.array(glob.glob("trajectories/*.xtc"))) + ] + ) diffs = np.setdiff1d(trj_filenames, trj_filenames_test) # parallelize load with **kwargs partial_load = partial(md.load, **kwargs) @@ -88,9 +90,16 @@ class ClusterWrap(base): Saving full cluster centers should be performed by save_states if this is set to True. """ + def __init__( - self, base_struct, base_clust_obj=None, atom_indices=None, - build_full=True, n_procs=1, mem_efficient=False): + self, + base_struct, + base_clust_obj=None, + atom_indices=None, + build_full=True, + n_procs=1, + mem_efficient=False, + ): # determine base_struct self.base_struct = base_struct if type(base_struct) is md.Trajectory: @@ -99,8 +108,7 @@ def __init__( self.base_struct_md = md.load(base_struct) # determine base clustering object if base_clust_obj is None: - self.base_clust_obj = cluster.KCenters( - metric=md.rmsd, cluster_radius=1.0) + self.base_clust_obj = cluster.KCenters(metric=md.rmsd, cluster_radius=1.0) else: self.base_clust_obj = base_clust_obj # determine atom indices @@ -111,8 +119,9 @@ def __init__( except ValueError: print("\n") logging.warning( - ' Atom indices for clustering are not integers!' - ' Attempting to convert to integers\n') + " Atom indices for clustering are not integers!" + " Attempting to convert to integers\n" + ) non_int_vals = np.loadtxt(atom_indices) self.atom_indices_vals = np.array(non_int_vals, dtype=int) # ensure no conversion error @@ -128,12 +137,13 @@ def __init__( def check_clustering(self, msm_dir, gen_num, n_kids, verbose=True): correct_clustering = True total_assignments = (gen_num + 1) * n_kids - assignments = ra.load(msm_dir + '/data/assignments.h5') - n_assignments = len(assignments) + assignments = ra.load(msm_dir + "/data/assignments.h5") + n_assignments = len(assignments) if total_assignments != n_assignments: correct_clustering = False logging.info( - "inconsistent number of trajectories between assignments and data!") + "inconsistent number of trajectories between assignments and data!" + ) return correct_clustering @property @@ -143,56 +153,60 @@ def class_name(self): @property def config(self): return { - 'base_struct': self.base_struct, - 'base_clust_obj': self.base_clust_obj, - 'atom_indices': self.atom_indices, - 'build_full': self.build_full, - 'n_procs': self.n_procs, - 'trj_filenames': self.trj_filenames, - 'mem_efficient': self.mem_efficient, + "base_struct": self.base_struct, + "base_clust_obj": self.base_clust_obj, + "atom_indices": self.atom_indices, + "build_full": self.build_full, + "n_procs": self.n_procs, + "trj_filenames": self.trj_filenames, + "mem_efficient": self.mem_efficient, } def set_filenames(self, msm_dir): self.trj_filenames = np.sort( - np.array(glob.glob(msm_dir + "/trajectories/*.xtc"))) + np.array(glob.glob(msm_dir + "/trajectories/*.xtc")) + ) return def run(self): # load and concat trjs if self.mem_efficient: trj_lengths, xyzs = load_as_concatenated( - filenames=self.trj_filenames, processes=self.n_procs, - top=self.base_struct_md, atom_indices=self.atom_indices_vals) + filenames=self.trj_filenames, + processes=self.n_procs, + top=self.base_struct_md, + atom_indices=self.atom_indices_vals, + ) trjs_sub = md.Trajectory( - xyzs, self.base_struct_md.atom_slice(self.atom_indices_vals).topology) + xyzs, self.base_struct_md.atom_slice(self.atom_indices_vals).topology + ) else: trj_lengths, xyzs = load_as_concatenated( - filenames=self.trj_filenames, processes=self.n_procs, - top=self.base_struct_md) + filenames=self.trj_filenames, + processes=self.n_procs, + top=self.base_struct_md, + ) trjs = md.Trajectory(xyzs, self.base_struct_md.topology) trjs_sub = trjs.atom_slice(self.atom_indices_vals) # determine if rebuilding all msm stuff if self.build_full: - base_struct_centers = self.base_struct_md.atom_slice( - self.atom_indices_vals) + base_struct_centers = self.base_struct_md.atom_slice(self.atom_indices_vals) base_struct_centers.save_pdb("./centers.pdb") self.base_struct_md.save_pdb("./prot_masses.pdb") init_centers = None else: - init_centers = md.load( - "./data/centers.xtc", top="./centers.pdb") + init_centers = md.load("./data/centers.xtc", top="./centers.pdb") # fit data with base clustering object - self.base_clust_obj.fit( - trjs_sub, init_centers=init_centers) - center_indices, distances, assignments, centers = \ + self.base_clust_obj.fit(trjs_sub, init_centers=init_centers) + center_indices, distances, assignments, centers = ( self.base_clust_obj.result_.partition(trj_lengths) + ) # save data ra.save("./data/assignments.h5", assignments) ra.save("./data/distances.h5", distances) trjs_sub = trjs_sub[self.base_clust_obj.center_indices_] trjs_sub.superpose(trjs_sub[0]) - trjs_sub.save_xtc( - "./data/centers.xtc") + trjs_sub.save_xtc("./data/centers.xtc") if not self.mem_efficient: full_centers = trjs[self.base_clust_obj.center_indices_] full_centers.superpose(self.base_struct_md) @@ -201,5 +215,9 @@ def run(self): n_states = len(self.base_clust_obj.center_indices_) unique_states = np.arange(n_states) if init_centers is not None: - unique_states = unique_states[-(n_states-len(init_centers)):] + unique_states = unique_states[-(n_states - len(init_centers)) :] np.save("./data/unique_states.npy", unique_states) + + # save number of states in txt file for ease of inspection + with open("./data/unique_states.txt", "w") as f: + f.write("%d" % unique_states.shape[0]) diff --git a/src/fast/msm_gen/sasa_clustering.py b/src/fast/msm_gen/sasa_clustering.py new file mode 100644 index 0000000..80d0bd1 --- /dev/null +++ b/src/fast/msm_gen/sasa_clustering.py @@ -0,0 +1,465 @@ +# Author: Maxwell I. Zimmerman +# Contributors: +# Copywright (C) 2017, Washington University in St. Louis +# All rights reserved. +# Unauthorized copying of this file, via any medium, is strictly prohibited +# Proprietary and confidential + + +####################################################################### +# imports +####################################################################### + + +import gc +import glob +import itertools +import logging +import mdtraj as md +import numpy as np +import os +import time +from .save_states import save_states +from .. import tools +from ..base import base +from enspara import cluster +from enspara.util import array as ra +from enspara.util.load import load_as_concatenated +from functools import partial +from multiprocessing import Pool + + +logger = logging.getLogger(__name__) +logger.setLevel(logging.INFO) + + +####################################################################### +# code +####################################################################### + + +def map_sasa_core(trajectoryfile, top, probe_radius, **kwargs): + import mdtraj as md + + print("kwargs: ", kwargs) + trj = md.load(trajectoryfile, top=top, **kwargs) + + print( + "computing using threading ", + probe_radius, + "nm sasa for", + trajectoryfile, + "using topology", + top, + ) + sasas = md.shrake_rupley( + trj, + probe_radius=probe_radius, + ) + + return sasas + + +def condense_sasas(sasas, top, residue_indices, sidechain_only=True): + import time + import numpy as np + + assert top.n_atoms == sasas.shape[1], "%s != %s" % (top.n_atoms, sasas.shape[1]) + if sidechain_only: + SELECTION = ( + "not (name N or name C or name CA or name O or " + "name HA or name H or name H1 or name H2 or name " + "H3 or name OXT)" + ) + sc_ids = [ + top.top.select("resid %s and ( %s )" % (r, SELECTION)) + for r in residue_indices + ] + else: + sc_ids = [top.top.select("resid %s" % r) for r in residue_indices] + + rsd_sasas = np.zeros((sasas.shape[0], len(sc_ids)), dtype="float32") + + for i in range(len(sc_ids)): + try: + rsd_sasas[:, i] = sasas[:, sc_ids[i]].sum(axis=1) + except: + print("condensing residue", i, "of", top.n_residues) + print(sc_ids[i]) + print(sasas.shape) + print(rsd_sasas.shape) + raise + + return rsd_sasas + + +def assemble_sasa_h5(sasas, filename): + + import os + import tables + + if not os.path.isdir(os.path.dirname(filename)): + os.mkdir(os.path.dirname(filename)) + + if os.path.isfile(filename): + raise FileExistsError(f"File '{filename}' already exists.") + + compression = tables.Filters(complevel=9, complib="zlib", shuffle=True) + n_zeros = len(str(len(sasas))) + 1 + + print(filename) + with tables.open_file(filename, "a") as handle: + shape = None + + for i, sasa in enumerate(sasas): + # does it need to be transposed? + data = sasa + + atom = tables.Atom.from_dtype(data.dtype) + tag = "sasas_" + str(i).zfill(n_zeros) + + if tag in handle.root: + logger.warn("Tag %s already existed in %s. Overwriting.", tag, filename) + handle.remove_node("/", name=tag) + + if shape is None: + shape = data.shape + elif len(shape) > 1: + assert shape[1] == data.shape[1], ( + "We had %s residues, but then loaded trajectory %s and it had %s." + % (shape[1], i, data.shape[1]) + ) + + node = handle.create_carray( + where="/", name=tag, atom=atom, shape=data.shape, filters=compression + ) + node[:] = data + + return filename + + +def cluster_features( + features, + trj_lengths, + cluster_distance="euclidean", + algorithm="kcenters", + n_clusters=None, + cluster_radius=None, + kmedoids_updates=5, + **kwargs, +): + import os + from enspara import cluster + import subprocess + + # get distance metric + euclidean_distance = cluster.util._get_distance_method(cluster_distance) + if algorithm == "kcenters": + clusterer = cluster.KCenters( + metric=euclidean_distance, + n_clusters=n_clusters, + cluster_radius=cluster_radius, + **kwargs, + ) + elif algorithm == "khybrid": + clusterer = cluster.KHybrid( + metric=euclidean_distance, + n_clusters=n_clusters, + cluster_radius=cluster_radius, + **kwargs, + ) + + clusterer.fit(features) + center_indices, distances, assignments, center_features = ( + clusterer.result_.partition(trj_lengths) + ) + + return center_indices, distances, assignments, center_features + + +def write_struct_ctrs( + trajectoryfiles, topoology, ctr_inds, ctr_structs_file, stride=1, n_procs=1 +): + + import os + import pickle + import mdtraj as md + from enspara.util.load import load_as_concatenated + + top = topoology.top + try: + lengths, xyz = load_as_concatenated( + filenames=[trajectoryfiles[tr] for tr, fr in ctr_inds], + args=[{"frame": fr * stride, "top": top} for tr, fr in ctr_inds], + processes=4, + ) + except IndexError: + print(len(trajectoryfiles), len(ctr_inds), max([tr for tr, fr in ctr_inds])) + raise + + ctr_structs = md.Trajectory(xyz=xyz, topology=top) + # align to first center + ctr_structs.superpose(ctr_structs[0]) + ctr_structs.save(ctr_structs_file) + + return ctr_structs_file + + +def load_trjs(trj_filenames, n_procs=1, **kwargs): + """Parallelize loading trajectories from msm directory.""" + # get filenames + trj_filenames_test = np.array( + [os.path.abspath(f) for f in np.sort(np.array(glob.glob("trajectories/*.xtc")))] + ) + t0 = time.time() + diffs = np.setdiff1d(trj_filenames, trj_filenames_test) + while diffs.shape[0] != 0: + t1 = time.time() + logging.info( + "waiting on nfs. missing %d files (%0.2f s)" + % (trj_filenames.shape[0] - trj_filenames_test.shape[0], t1 - t0) + ) + time.sleep(15) + _ = tools.run_commands("ls trajectories/*.xtc") + trj_filenames_test = np.array( + [ + os.path.abspath(f) + for f in np.sort(np.array(glob.glob("trajectories/*.xtc"))) + ] + ) + diffs = np.setdiff1d(trj_filenames, trj_filenames_test) + # parallelize load with **kwargs + partial_load = partial(md.load, **kwargs) + pool = Pool(processes=n_procs) + trjs = pool.map(partial_load, trj_filenames) + pool.terminate() + return trjs + + +class SASAClusterWrap(base): + """Clustering wrapper function + + Parameters + ---------- + base_struct : str or md.Trajectory, + A structure with the same topology as the trajectories to load. + base_clust_obj : + A callable object with a fit method that will cluster SASA data + probe_radius : float + Probe radius used for SASA calculation + residue_indices : string or np.array, + The residue indices of the base_struct to cluster with. + sidechain_only : boolean + Indicator that determines whether SASA is computed for an entire residue + or only the sidechain atoms + build_full : bool, default = True, + Flag for building from scratch. NEEDS TO BE IMPLEMENTED + n_procs : int, default = 1, + The number of processes to use when loading, clustering and + saving conformations. + """ + + def __init__( + self, + base_struct, + base_clust_obj=None, + probe_radius=0.14, + residue_indices=None, + sidechain_only=True, + n_procs=1, + ): + # determine base_struct + self.base_struct = base_struct + if type(base_struct) is md.Trajectory: + self.base_struct_md = base_struct + else: + self.base_struct_md = md.load(base_struct) + # determine base clustering object + if base_clust_obj is None: + euclidean_distance = cluster.util._get_distance_method(cluster_distance) + self.base_clust_obj = cluster.KCenters( + metric=euclidean_distance, cluster_radius=1.0 + ) + else: + self.base_clust_obj = base_clust_obj + self.probe_radius = probe_radius + self.residue_indices = residue_indices + # determine residue indices + if type(residue_indices) is str: + try: + self.residue_indices_vals = np.loadtxt(residue_indices, dtype=int) + except ValueError: + print("\n") + logging.warning( + "Residue indices for SASA clustering are not integers. " + "Attempting to convert" + ) + non_int_vals = np.loadtxt(residue_indices) + self.residue_indices_vals = np.array(non_int_vals, dtype=int) + # ensure no conversion error + diffs = self.residue_indices_vals - non_int_vals + assert np.all(diffs == np.zeros(non_int_vals.shape[0])) + self.n_procs = n_procs + self.sidechain_only = sidechain_only + # self.build_full = build_full + self.trj_filenames = None + + def check_clustering(self, msm_dir, gen_num, n_kids, verbose=True): + correct_clustering = True + total_assignments = (gen_num + 1) * n_kids + assignments = ra.load(msm_dir + "/data/assignments.h5") + n_assignments = len(assignments) + if total_assignments != n_assignments: + correct_clustering = False + logging.info( + "inconsistent number of trajectories between assignments and data!" + ) + return correct_clustering + + @property + def class_name(self): + return "SASAClusterWrap" + + @property + def config(self): + return { + "base_struct": self.base_struct, + "base_clust_obj": self.base_clust_obj, + "residue_indices": self.residue_indices, + # 'build_full': self.build_full, + "n_procs": self.n_procs, + "trj_filenames": self.trj_filenames, + } + + def set_filenames(self, msm_dir): + self.trj_filenames = np.sort( + np.array(glob.glob(msm_dir + "/trajectories/*.xtc")) + ) + return + + def run(self): + # Determine trajectories + self.set_filenames(".") + self.base_struct_md.save_pdb("./prot_masses.pdb") + print(self.trj_filenames) + + # determine if there is sasas.h5 present already + # we try to avoid deleting sasas.h5 when restarting clustering + # because this can be an expensive step + current_sasa_file = glob.glob("data/sasas.h5") + + if current_sasa_file == []: + # to reduce duplicative computation check for presence + # of old sasa files + + old_sasa_files = glob.glob("old/data*/sasas.h5") + if old_sasa_files == []: + print("no old sasa files available -- in gen0") + completed_sasa_calc_index = 0 + else: + print("will load old sasa file") + # sort by gen num + # pattern of files is old/data0/assignments.h5 + old_sasa_files = sorted( + old_sasa_files, key=lambda x: int(x.split("/")[1][4:]) + ) + old_condensed_sasas = ra.load(old_sasa_files[-1]) + + # old_sasas has shape n_traj, n_timepoints, n_resids + # n_traj is the number of trajectories whose sasas have been computed + completed_sasa_calc_index = old_condensed_sasas.shape[0] + + print("running SASA core") + t0 = time.time() + + # partial_map_sasa = partial(map_sasa_core, top=self.base_struct_md, probe_radius=self.probe_radius) + # pool = Pool(processes=self.n_procs) + # sasas = pool.map(partial_map_sasa, self.trj_filenames) + # pool.terminate() + + new_sasas = [ + map_sasa_core( + trj, + self.base_struct_md, + self.probe_radius, + ) + for trj in self.trj_filenames[completed_sasa_calc_index:] + ] + + t1 = time.time() + total_time = t1 - t0 + print( + f"ran SASA core in {total_time}" + ) # can time to see how much parallelization improves code + print("shape of new_sasas[0] is :", new_sasas[0].shape) + new_trj_lengths = [sasa.shape[0] for sasa in new_sasas] + print(new_trj_lengths) + print("condensing SASA") + new_condensed_sasas = [ + condense_sasas( + sasa, + self.base_struct_md, + self.residue_indices_vals, + self.sidechain_only, + ) + for sasa in new_sasas + ] + print("finished condensing SASA") + + # if gen0 sasas is simply new_sasas + if old_sasa_files == []: + condensed_sasas = np.array(new_condensed_sasas) + trj_lengths = new_trj_lengths + else: + condensed_sasas = np.concatenate( + (old_condensed_sasas, new_condensed_sasas) + ) + old_lengths = [sasa.shape[0] for sasa in old_condensed_sasas] + trj_lengths = np.concatenate((old_lengths, new_trj_lengths)) + + # write out h5 file with all sasas + SC_SASA_FILE = "./data/sasas.h5" + ra.save(SC_SASA_FILE, condensed_sasas) + print(trj_lengths) + # sasa_sidechain_h5 = assemble_sasa_h5( + # sasas=condensed_sasas, + # filename=SC_SASA_FILE) + else: + condensed_sasas = ra.load(current_sasa_file[0]) + trj_lengths = [t.shape[0] for t in condensed_sasas] + print(trj_lengths) + + # center_indices, distances, assignments, centers = ( + # cluster_features(np.concatenate(condensed_sasas), + # trj_lengths, + # algorithm='kcenters', + # n_clusters=None, + # cluster_radius=None,)) + + print(f"condensed_sasas has shape {condensed_sasas.shape}") + print(f"clustering data matrix of size {np.concatenate(condensed_sasas).shape}") + self.base_clust_obj.fit(np.concatenate(condensed_sasas)) + center_indices, distances, assignments, centers = ( + self.base_clust_obj.result_.partition(trj_lengths) + ) + + # Save output + ra.save("./data/assignments.h5", assignments) + ra.save("./data/distances.h5", distances) + np.save("./data/center-indices.npy", center_indices) + np.save("./data/sasa-centers.npy", centers) + # save number of states in txt file for ease of inspection + n_states = len(center_indices) + with open("./data/unique_states.txt", "w") as f: + f.write("%d" % n_states) + + # save unique states npy for save states to use + np.save("./data/unique_states.npy", np.arange(n_states)) + + write_struct_ctrs( + self.trj_filenames, + self.base_struct_md, + center_indices, + "./data/full_centers.xtc", + n_procs=self.n_procs, + ) diff --git a/msm_gen/save_states.py b/src/fast/msm_gen/save_states.py similarity index 65% rename from msm_gen/save_states.py rename to src/fast/msm_gen/save_states.py index dc91efb..f01d20c 100644 --- a/msm_gen/save_states.py +++ b/src/fast/msm_gen/save_states.py @@ -29,65 +29,72 @@ def chunks(lst, n): """Yield successive n-sized chunks from lst.""" for i in range(0, len(lst), n): - yield lst[i:i + n] + yield lst[i : i + n] def _save_states(centers_info): """Save centers found within a single trajectory""" # get state, conf, and frame info. Also the filename and topology. - states = centers_info['state'] - confs = centers_info['conf'] - frames = centers_info['frame'] - trj_filename = centers_info['trj_filename'][0] - save_routine = centers_info['save_routine'][0] - msm_dir = centers_info['msm_dir'][0] - if save_routine == 'full': + states = centers_info["state"] + confs = centers_info["conf"] + frames = centers_info["frame"] + trj_filename = centers_info["trj_filename"][0] + save_routine = centers_info["save_routine"][0] + msm_dir = centers_info["msm_dir"][0] + if save_routine == "full": save_masses = True save_restarts = True - elif save_routine == 'masses': + elif save_routine == "masses": save_masses = True save_restarts = False - elif save_routine == 'restarts': + elif save_routine == "restarts": save_masses = False save_restarts = True else: raise # load structs trajectories if save_masses: - top = md.load(msm_dir+"/prot_masses.pdb") - trj = md.load( - msm_dir + '/trajectories/' + trj_filename, - top=top) - if save_restarts: - trj_full = md.load( - msm_dir + '/trajectories_full/' + trj_filename, - top=msm_dir + "/restart.gro") + top = md.load(msm_dir + "/prot_masses.pdb") + trj = md.load(msm_dir + "/trajectories/" + trj_filename, top=top) for num in range(len(states)): if save_masses: # save center after processing - pdb_filename = msm_dir + \ - "/centers_masses/state%06d-%02d.pdb" % \ - (states[num], confs[num]) + pdb_filename = msm_dir + "/centers_masses/state%06d-%02d.pdb" % ( + states[num], + confs[num], + ) center = trj[frames[num]] center.superpose(top) center.save_pdb(pdb_filename) if save_restarts: # save center for restarting simulations - pdb_filename = msm_dir + \ - "/centers_restarts/state%06d-%02d.gro" % \ - (states[num], confs[num]) - center = trj_full[frames[num]] + pdb_filename = msm_dir + "/centers_restarts/state%06d-%02d.gro" % ( + states[num], + confs[num], + ) + center = md.load_frame( + msm_dir + "/trajectories_full/" + trj_filename, + frames[num], + top=msm_dir + "/restart.gro", + ) center.save_gro(pdb_filename) if save_masses: del trj if save_restarts: - del trj_full + del center return def save_states( - assignments, distances, state_nums=None, save_routine='full', - largest_center=np.inf, n_confs=1, n_procs=1, msm_dir='.'): + assignments, + distances, + state_nums=None, + save_routine="full", + largest_center=np.inf, + n_confs=1, + n_procs=1, + msm_dir=".", +): """Saves specified state-numbers by searching through the assignments and distances and pulling single frames from trajectories. This is a special tailored helper function that has a @@ -132,13 +139,11 @@ def save_states( except: state_nums = np.unique(np.concatenate(assignments)) trj_filenames = np.sort( - np.array( - [ - s.split("/")[-1] - for s in glob.glob(msm_dir + "/trajectories/*.xtc")])) + np.array([s.split("/")[-1] for s in glob.glob(msm_dir + "/trajectories/*.xtc")]) + ) topology = "prot_masses.pdb" # reduce the number of conformations to search through - reduced_iis = ra.where((distances > -0.1)*(distances < largest_center)) + reduced_iis = ra.where((distances > -0.1) * (distances < largest_center)) reduced_assignments = assignments[reduced_iis] reduced_distances = distances[reduced_iis] centers_location = [] @@ -151,11 +156,14 @@ def save_states( center_picks = np.append( center_picks, np.random.choice( - range(1, nconfs_in_state), n_confs-1, replace=False)) + range(1, nconfs_in_state), n_confs - 1, replace=False + ), + ) else: center_picks = np.array([0]) center_picks = np.append( - center_picks, np.random.choice(nconfs_in_state, n_confs - 1)) + center_picks, np.random.choice(nconfs_in_state, n_confs - 1) + ) state_centers = np.argsort(reduced_distances[state_iis])[center_picks] # Obtain information on conformation locations within trajectories trj_locations = reduced_iis[0][state_iis[0][state_centers]] @@ -164,29 +172,43 @@ def save_states( trj_num = trj_locations[conf_num] centers_location.append( ( - state, conf_num, trj_num, - frame_nums[conf_num], trj_filenames[trj_num], - save_routine, msm_dir)) + state, + conf_num, + trj_num, + frame_nums[conf_num], + trj_filenames[trj_num], + save_routine, + msm_dir, + ) + ) if type(topology) == str: centers_location = np.array( - centers_location, dtype=[ - ('state', 'int'), ('conf', 'int'), ('trj_num', 'int'), - ('frame', 'int'), ('trj_filename', np.str_, 800), - ('save_routine', np.str_, 10), ('msm_dir', np.str_, 800)]) - unique_trjs = np.unique(centers_location['trj_num']) + centers_location, + dtype=[ + ("state", "int"), + ("conf", "int"), + ("trj_num", "int"), + ("frame", "int"), + ("trj_filename", np.str_, 800), + ("save_routine", np.str_, 10), + ("msm_dir", np.str_, 800), + ], + ) + unique_trjs = np.unique(centers_location["trj_num"]) partitioned_centers_info = [] for trj in unique_trjs: partitioned_centers_info.append( - centers_location[np.where(centers_location['trj_num'] == trj)]) + centers_location[np.where(centers_location["trj_num"] == trj)] + ) if n_procs == 1: for pci in partitioned_centers_info: _save_states(pci) else: with Pool(processes=n_procs) as pool: pool.map(_save_states, partitioned_centers_info) -# pool = Pool(processes=n_procs) -# pool.map(_save_states, partitioned_centers_info) -# pool.terminate() + # pool = Pool(processes=n_procs) + # pool.map(_save_states, partitioned_centers_info) + # pool.terminate() return @@ -217,13 +239,19 @@ class SaveWrap(base): n_procs : int, default=1, The number of processes to use when saving states. """ + def __init__( - self, save_routine='full', centers='auto', - gen_num=0, largest_center=np.inf, save_xtc_centers=False, - n_procs=1): + self, + save_routine="full", + centers="auto", + gen_num=0, + largest_center=np.inf, + save_xtc_centers=False, + n_procs=1, + ): self.save_routine = save_routine self.centers = centers - self.gen_num = gen_num + self.gen_num = gen_num self.largest_center = largest_center self.save_xtc_centers = save_xtc_centers self.n_procs = n_procs @@ -235,57 +263,69 @@ def class_name(self): @property def config(self): return { - 'save_routine': self.save_routine, - 'centers': self.centers, - 'gen_num': self.gen_num, - 'largest_center': self.largest_center, - 'n_procs': self.n_procs, - 'save_xtc_centers': self.save_xtc_centers, - } + "save_routine": self.save_routine, + "centers": self.centers, + "gen_num": self.gen_num, + "largest_center": self.largest_center, + "n_procs": self.n_procs, + "save_xtc_centers": self.save_xtc_centers, + } def check_save_states(self, msm_dir): - assigns = ra.load(msm_dir + '/data/assignments.h5') + assigns = ra.load(msm_dir + "/data/assignments.h5") unique_states = np.unique(assigns) n_states = unique_states.shape[0] correct_save = True save_masses = False save_restarts = False - if (self.save_routine == 'masses') or (self.save_routine == 'full'): + if (self.save_routine == "masses") or (self.save_routine == "full"): save_masses = True - if (self.save_routine == 'restarts') or (self.save_routine == 'full'): + if (self.save_routine == "restarts") or (self.save_routine == "full"): save_restarts = True - if (self.centers == 'none') or (self.centers == 'restarts'): + if (self.centers == "none") or (self.centers == "restarts"): pass else: if save_masses: - n_masses = len(glob.glob(msm_dir + '/centers_masses/*.pdb')) + n_masses = len(glob.glob(msm_dir + "/centers_masses/*.pdb")) if n_masses != n_states: correct_save = False if save_restarts: - n_restarts = len(glob.glob(msm_dir + '/centers_restarts/*.gro')) + n_restarts = len(glob.glob(msm_dir + "/centers_restarts/*.gro")) if n_restarts != n_states: correct_save = False return correct_save - def run(self, msm_dir='.'): - if self.centers != 'none': + def run(self, msm_dir="."): + if self.centers != "none": assignments = ra.load(msm_dir + "/data/assignments.h5") distances = ra.load(msm_dir + "/data/distances.h5") - if self.centers == 'auto': + if self.centers == "auto": state_nums = np.load(msm_dir + "/data/unique_states.npy") - elif self.centers == 'all': + elif self.centers == "all": state_nums = None - elif self.centers == 'restarts': - states_to_simulate_file = \ - msm_dir + "/rankings/states_to_simulate_gen" + \ - str(self.gen_num) + ".npy" + elif self.centers == "restarts": + states_to_simulate_file = ( + msm_dir + + "/rankings/states_to_simulate_gen" + + str(self.gen_num) + + ".npy" + ) state_nums = np.load(states_to_simulate_file) save_states( - assignments, distances, state_nums=state_nums, - n_procs=self.n_procs, largest_center=self.largest_center, - save_routine=self.save_routine, msm_dir=msm_dir) + assignments, + distances, + state_nums=state_nums, + n_procs=self.n_procs, + largest_center=self.largest_center, + save_routine=self.save_routine, + msm_dir=msm_dir, + ) if self.save_xtc_centers: center_filenames = np.sort(glob.glob("%s/centers_masses/*.pdb" % msm_dir)) - trj_lengths, xyzs = load_as_concatenated(center_filenames, processes=self.n_procs) - centers = md.Trajectory(xyzs, topology=md.load("%s/prot_masses.pdb" % msm_dir).top) + trj_lengths, xyzs = load_as_concatenated( + center_filenames, processes=self.n_procs + ) + centers = md.Trajectory( + xyzs, topology=md.load("%s/prot_masses.pdb" % msm_dir).top + ) centers.save_xtc("%s/data/full_centers.xtc" % msm_dir) diff --git a/src/fast/sampling/__init__.py b/src/fast/sampling/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/sampling/core.py b/src/fast/sampling/core.py similarity index 59% rename from sampling/core.py rename to src/fast/sampling/core.py index 7f80272..2635878 100644 --- a/sampling/core.py +++ b/src/fast/sampling/core.py @@ -21,6 +21,9 @@ import scipy.io import subprocess as sp import time +import tempfile +import shutil +import random from . import rankings from .. import tools from ..base import base @@ -46,24 +49,23 @@ def _setup_directories(output_dir): """Setup adaptive sampling directory structure""" # if output dir already exists raise an error if os.path.exists(output_dir): - raise DataInvalid('output directory already exists!') + raise DataInvalid("output directory already exists!") msm_dir = output_dir + "/msm" - cmd1 = 'mkdir ' + output_dir - cmd2 = 'mkdir ' + msm_dir - cmd3 = 'mkdir ' + msm_dir + '/data' - cmd4 = 'mkdir ' + msm_dir + '/rankings' - cmd5 = 'mkdir ' + msm_dir + '/trajectories' - cmd6 = 'mkdir ' + msm_dir + '/trajectories_full' - cmd7 = 'mkdir ' + msm_dir + '/centers_masses' - cmd8 = 'mkdir ' + msm_dir + '/centers_restarts' - cmd9 = 'mkdir ' + msm_dir + '/submissions' + cmd1 = "mkdir " + output_dir + cmd2 = "mkdir " + msm_dir + cmd3 = "mkdir " + msm_dir + "/data" + cmd4 = "mkdir " + msm_dir + "/rankings" + cmd5 = "mkdir " + msm_dir + "/trajectories" + cmd6 = "mkdir " + msm_dir + "/trajectories_full" + cmd7 = "mkdir " + msm_dir + "/centers_masses" + cmd8 = "mkdir " + msm_dir + "/centers_restarts" + cmd9 = "mkdir " + msm_dir + "/submissions" cmds = [cmd1, cmd2, cmd3, cmd4, cmd5, cmd6, cmd7, cmd8, cmd9] out = tools.run_commands(cmds) return msm_dir -def _gen_initial_sims( - base_dir, initial_struct, trj_obj, n_kids, q_check_obj): +def _gen_initial_sims(base_dir, initial_struct, trj_obj, n_kids, q_check_obj): """Runs the first round of adaptive sampling. Currently runs simulations from a single structure. @@ -75,7 +77,7 @@ def _gen_initial_sims( initial_struct : str or md.Trajectory, The initial structure to start a swarn of sims from. trj_obj : object, - Simulation object used for simulations. See Gromax. + Simulation object used for simulations. See Gromacs. n_kids : int, Number of children gen will have. q_check_obj : object, @@ -84,27 +86,27 @@ def _gen_initial_sims( """ t0 = time.time() # generate initial gen directory - gen0_dir = base_dir + '/gen0' - cmd = 'mkdir ' + gen0_dir + gen0_dir = base_dir + "/gen0" + cmd = "mkdir " + gen0_dir _ = tools.run_commands(cmd) # Spawn simulations pids = [] for kid in range(n_kids): # generate kid directory - kid_dir = gen0_dir + '/kid'+str(kid) - cmd = 'mkdir ' + kid_dir + kid_dir = gen0_dir + "/kid" + str(kid) + cmd = "mkdir " + kid_dir _ = tools.run_commands(cmd) # submit job based on trj_obj and retain pid pid = trj_obj.run(initial_struct, kid_dir) pids.append(pid) # wait for a job to finish if maximum number of simulations are - #still running + # still running q_check_obj.wait_for_pids(np.array(pids)) # gather all pids and wait for every simulation to finish pids = np.array(pids) q_check_obj.wait_for_pids(pids, wait_for_all=True) t1 = time.time() - logging.info("simulations took %0.4f seconds" % (t1-t0)) + logging.info("simulations took %0.4f seconds" % (t1 - t0)) return pids @@ -119,7 +121,7 @@ def _prop_sims(base_dir, trj_obj, gen_num, q_check_obj, new_states): The base adaptive sampling directory that will contain gen directories and the msm directory. trj_obj : object, - Simulation object used for simulations. See Gromax. + Simulation object used for simulations. See Gromacs. gen_num : int, The generation of sampling to propagate new simulations. q_check_obj : object, @@ -130,23 +132,27 @@ def _prop_sims(base_dir, trj_obj, gen_num, q_check_obj, new_states): """ t0 = time.time() # generate gen directory - gen_dir = base_dir + '/gen' + str(gen_num) - cmd = 'mkdir ' + gen_dir + gen_dir = base_dir + "/gen" + str(gen_num) + cmd = "mkdir " + gen_dir _ = tools.run_commands(cmd) pids = [] # propagate simulations for kid in range(len(new_states)): # generate kid directory - kid_dir = gen_dir + '/kid'+str(kid) - cmd = 'mkdir ' + kid_dir + kid_dir = gen_dir + "/kid" + str(kid) + cmd = "mkdir " + kid_dir _ = tools.run_commands(cmd) # run simulation and gather pid - filename = base_dir + '/msm/centers_restarts/state' + \ - ('%06d' % new_states[kid]) + '-00.gro' + filename = ( + base_dir + + "/msm/centers_restarts/state" + + ("%06d" % new_states[kid]) + + "-00.gro" + ) pid = trj_obj.run(filename, kid_dir) pids.append(pid) # wait for a job to finish if maximum number of simulations are - #still running + # still running q_check_obj.wait_for_pids(np.array(pids)) # gather all pids and wait for every simulation to finish pids = np.array(pids) @@ -154,7 +160,7 @@ def _prop_sims(base_dir, trj_obj, gen_num, q_check_obj, new_states): t1 = time.time() logging.info("simulations took %0.4f seconds" % (t1 - t0)) return pids - + def _move_trjs(gen_dir, msm_dir, gen_num, n_kids): """Move finished trajectories to MSM directory. @@ -176,34 +182,45 @@ def _move_trjs(gen_dir, msm_dir, gen_num, n_kids): try: # specify directroy and file names kid_dir = gen_dir + "/kid" + str(kid) - output_full = msm_dir + '/trajectories_full' + '/trj_gen' + \ - ('%03d' % gen_num) + '_kid' + ('%03d' % kid) + '.xtc' - output_masses = msm_dir + '/trajectories' + '/trj_gen' + \ - ('%03d' % gen_num) + '_kid' + ('%03d' % kid) + '.xtc' + output_full = ( + msm_dir + + "/trajectories_full" + + "/trj_gen" + + ("%03d" % gen_num) + + "_kid" + + ("%03d" % kid) + + ".xtc" + ) + output_masses = ( + msm_dir + + "/trajectories" + + "/trj_gen" + + ("%03d" % gen_num) + + "_kid" + + ("%03d" % kid) + + ".xtc" + ) cmds = [] if os.path.exists(output_full): logging.info("file '%s' exists! skipping move." % output_full) else: - cmds.append( - 'mv ' + kid_dir + '/frame0_aligned.xtc ' + output_full) + cmds.append("mv " + kid_dir + "/frame0_aligned.xtc " + output_full) if os.path.exists(output_masses): logging.info("file '%s' exists! skipping move." % output_masses) else: - cmds.append( - 'mv ' + kid_dir + '/frame0_masses.xtc ' +output_masses) + cmds.append("mv " + kid_dir + "/frame0_masses.xtc " + output_masses) if len(cmds) > 0: out = tools.run_commands(cmds) # give sad-face expression except: raise MissingData( - 'trajectory from gen %03d and kid %03d was not found.' % - (gen_num, kid), - 'Simulation may have crahsed!') + "trajectory from gen %03d and kid %03d was not found." % (gen_num, kid), + "Simulation may have crahsed!", + ) return -def _pickle_submit( - msm_dir, base_obj, sub_obj, q_check_obj, gen_num, base_name): +def _pickle_submit(msm_dir, base_obj, sub_obj, q_check_obj, gen_num, base_name, submit_only=False): """Helper function for pickling an object and submitting it to run. Inputs @@ -223,6 +240,8 @@ def _pickle_submit( base_name : str, The base name of the job being submitted. Used to name the output files. + submit_only : bool, default=False + Flag to just run the analysis async and do nothing """ # pickle object base_pickle = msm_dir + "/" + base_name + ".pkl" @@ -231,38 +250,42 @@ def _pickle_submit( home_dir = os.path.abspath("./") os.chdir(msm_dir) # write python file to open and run pickle object - f = open(base_name +".py", "w") + f = open(base_name + ".py", "w") f.write( - 'import pickle\n\n' + \ - 'c = pickle.load(open("' + base_pickle + '", "rb"))\n' + \ - 'c.run()') + "import pickle\n\n" + + 'c = pickle.load(open("' + + base_pickle + + '", "rb"))\n' + + "c.run()" + ) f.close() # generate python run commands for submission - cmd0 = 'sync\n' - cmd1 = 'python ' + base_name + '.py' + cmd0 = "sync\n" + cmd1 = "python " + base_name + ".py" cmds = [cmd0, cmd1] - base_submission = base_name + '_submission' + base_submission = base_name + "_submission" # submit and wait for job to finish pid = sub_obj.run(cmds, output_name=base_submission) + if submit_only: + # TODO: Find a way to copy the files after submission + return q_check_obj.wait_for_pids([pid], wait_for_all=True) # clean up submission sub_script_name = q_check_obj.get_submission_names(pid)[0] - sub_output = 'submissions/' + base_name + '_gen' + \ - ('%03d' % gen_num) + '.out' - base_pickle_output = 'submissions/' + base_name + '_gen' + \ - ('%03d' % gen_num) + '.pkl' - base_python_output = 'submissions/' + base_name + '_gen' + \ - ('%03d' % gen_num) + '.py' - base_sub_output = 'submissions/' + base_submission + '_gen' + \ - ('%03d' % gen_num) - cmd1 = 'mv ' + sub_script_name + ' ' + sub_output + ' --backup=numbered' - cmd2 = 'mv ' + base_pickle + ' ' + base_pickle_output + \ - ' --backup=numbered' - cmd3 = 'mv ' + base_name + ".py" + ' ' + base_python_output + \ - ' --backup=numbered' - cmd4 = 'mv ' + base_submission + ' ' + base_sub_output + \ - ' --backup=numbered' - cmds = [cmd1, cmd2, cmd3, cmd4] + sub_output = "submissions/" + base_name + "_gen" + ("%03d" % gen_num) + ".out" + base_pickle_output = ( + "submissions/" + base_name + "_gen" + ("%03d" % gen_num) + ".pkl" + ) + base_python_output = ( + "submissions/" + base_name + "_gen" + ("%03d" % gen_num) + ".py" + ) + base_sub_output = "submissions/" + base_submission + "_gen" + ("%03d" % gen_num) + cmd0 = "mkdir -p submissions" + cmd1 = "mv " + sub_script_name + " " + sub_output + " --backup=numbered" if os.path.exists(sub_script_name) else "" + cmd2 = "mv " + base_pickle + " " + base_pickle_output + " --backup=numbered" + cmd3 = "mv " + base_name + ".py" + " " + base_python_output + " --backup=numbered" + cmd4 = "mv " + base_submission + " " + base_sub_output + " --backup=numbered" + cmds = [cmd0, cmd1, cmd2, cmd3, cmd4] _ = tools.run_commands(cmds) # change directory back to original os.chdir(home_dir) @@ -272,18 +295,18 @@ def _pickle_submit( def _determine_gen(output_dir, ignore_error=False): """Determines the current generation number.""" # determine number of gen folders - n_gen_folders = len(glob.glob(output_dir+'/gen*')) + n_gen_folders = len(glob.glob(output_dir + "/gen*")) # gets completed sims in msm dir - trj_names = glob.glob(output_dir + '/msm/trajectories/*.xtc') + trj_names = glob.glob(output_dir + "/msm/trajectories/*.xtc") # sorts by unique gen number - trj_gen_nums = np.array( - [int(n.split("gen")[-1].split("_")[0]) for n in trj_names]) + trj_gen_nums = np.array([int(n.split("gen")[-1].split("_")[0]) for n in trj_names]) # error check that completed sims match number of gen folders n_trj_gens = len(np.unique(trj_gen_nums)) if (n_gen_folders != n_trj_gens) and not ignore_error: raise DataInvalid( - 'The number of generations are not consistent with the number ' + \ - 'of trajectories. Maybe a simulation crashed?') + "The number of generations are not consistent with the number " + + "of trajectories. Maybe a simulation crashed?" + ) # subtract 1 for 0 based counting gen_num = int(np.max([n_trj_gens, n_gen_folders]) - 1) return gen_num @@ -293,15 +316,15 @@ def _prop_msm(msm_dir, msm_obj): """Propagate MSM files.""" t0 = time.time() # load assignments and build MSM - assignments = ra.load(msm_dir + '/data/assignments.h5') + assignments = ra.load(msm_dir + "/data/assignments.h5") msm_obj.fit(assignments) # write counts, probs, and popoulations (if applicable) - scipy.io.mmwrite(msm_dir + '/data/tcounts.mtx', msm_obj.tcounts_) - scipy.io.mmwrite(msm_dir + '/data/tprobs.mtx', msm_obj.tprobs_) + scipy.io.mmwrite(msm_dir + "/data/tcounts.mtx", msm_obj.tcounts_) + scipy.io.mmwrite(msm_dir + "/data/tprobs.mtx", msm_obj.tprobs_) if msm_obj.eq_probs_ is not None: - np.save(msm_dir + '/data/populations.npy', msm_obj.eq_probs_) + np.save(msm_dir + "/data/populations.npy", msm_obj.eq_probs_) t1 = time.time() - logging.info("building MSM took %0.4f seconds" % (t1-t0)) + logging.info("building MSM took %0.4f seconds" % (t1 - t0)) return msm_obj @@ -321,39 +344,61 @@ def _move_cluster_data(msm_dir, rebuild_num, analysis_obj=None): information of a folder that also needs to be moved. """ # define old directory to move into. mkdir if first rebuild. - old_dir = msm_dir + '/old' + old_dir = msm_dir + "/old" if rebuild_num == 0: try: - cmd = 'mkdir ' + old_dir + cmd = "mkdir " + old_dir _ = tools.run_commands(cmd) except: pass # move data and centers - backup = ' --backup=numbered' - cmd1 = 'mv ' + msm_dir + '/data ' + old_dir + '/data' + \ - str(rebuild_num) + backup - cmd2 = 'mv ' + msm_dir + '/centers_masses ' + old_dir + \ - '/centers_masses' + str(rebuild_num) + backup - cmd3 = 'mv ' + msm_dir + '/centers_restarts ' + old_dir + \ - '/centers_restarts' + str(rebuild_num) + backup + backup = " --backup=numbered" + cmd1 = "mv " + msm_dir + "/data " + old_dir + "/data" + str(rebuild_num) + backup + cmd2 = ( + "mv " + + msm_dir + + "/centers_masses " + + old_dir + + "/centers_masses" + + str(rebuild_num) + + backup + ) + cmd3 = ( + "mv " + + msm_dir + + "/centers_restarts " + + old_dir + + "/centers_restarts" + + str(rebuild_num) + + backup + ) # rebuild directories - cmd4 = 'mkdir ' + msm_dir + '/data' - cmd5 = 'mkdir ' + msm_dir + '/centers_masses' - cmd6 = 'mkdir ' + msm_dir + '/centers_restarts' + cmd4 = "mkdir " + msm_dir + "/data" + cmd5 = "mkdir " + msm_dir + "/centers_masses" + cmd6 = "mkdir " + msm_dir + "/centers_restarts" cmds = [cmd1, cmd2, cmd3, cmd4, cmd5, cmd6] # if applicable, move analysis folder if hasattr(analysis_obj, "output_folder"): base_folder = analysis_obj.output_folder.split("/")[-1] - cmd = 'mv ' + analysis_obj.output_folder + ' ' + old_dir + \ - "/" + base_folder + str(rebuild_num) + cmd = ( + "mv " + + analysis_obj.output_folder + + " " + + old_dir + + "/" + + base_folder + + str(rebuild_num) + ) cmds.append(cmd) # run move commands + print(cmds) _ = tools.run_commands(cmds) return def _perform_analysis( - analysis_obj, msm_dir, gen_num, sub_obj, q_check_obj, update_data): + analysis_obj, msm_dir, gen_num, sub_obj, q_check_obj, update_data, submit_only=False +): """Performs analysis of cluster centers. Inputs @@ -372,6 +417,8 @@ def _perform_analysis( update_data : bool, Flag for rebuilding whole analysis or analyzing a subset of structures. + submit_only : bool, default=False + Flag to just run the analysis async and do nothing """ t0 = time.time() # determine if there is an analysis object @@ -381,33 +428,36 @@ def _perform_analysis( # set the objects output analysis_obj.set_output(msm_dir, gen_num) # optionally set rebuild or continue analysis - if hasattr(analysis_obj, 'build_full'): + if hasattr(analysis_obj, "build_full"): analysis_obj.build_full = update_data # if the output doesn't exists, pickle submit analysis if not os.path.exists(analysis_obj.output_name): _pickle_submit( - msm_dir, analysis_obj, sub_obj, - q_check_obj, gen_num, 'analysis') + msm_dir, analysis_obj, sub_obj, q_check_obj, gen_num, "analysis", submit_only + ) + if submit_only: + # TODO: Find a way to add logging and the checks + return # get rankings state_rankings = analysis_obj.state_rankings # check that everything went well # number of state rankings should be equal to number of state # in the assignments n_states_ranked = len(state_rankings) - n_states = len(np.unique(ra.load(msm_dir + '/data/assignments.h5'))) + n_states = len(np.unique(ra.load(msm_dir + "/data/assignments.h5"))) if n_states_ranked != n_states: raise DataInvalid( - 'The number of state rankings does not match the number ' + \ - 'of states in the assignments! Analysis may have failed!') + "The number of state rankings does not match the number " + + "of states in the assignments! Analysis may have failed!" + ) t1 = time.time() - logging.info("analysis took %0.4f seconds" %(t1-t0)) + logging.info("analysis took %0.4f seconds" % (t1 - t0)) return state_rankings def push_forward(s, num=0): s_out = s.split("\n") - s_pushed = "\n".join( - ["".join(itertools.repeat(" ", num)) + l for l in s_out]) + s_pushed = "\n".join(["".join(itertools.repeat(" ", num)) + l for l in s_out]) return s_pushed @@ -461,17 +511,35 @@ class AdaptiveSampling(base): q_check_obj_sim : object, default=None, An object that handles checking queueing system for jobs that are still running. + addl_analysis_objs: object[], default=[] + A list of additional analysis objects to run. These won't have + any effect on the rankings but could be useful if you want to + extra information output_dir : str, default='adaptive_sampling', The output directory name for adaptive sampling run. """ def __init__( - self, initial_state, n_gens=1, n_kids=1, sim_obj=None, - cluster_obj=None, save_state_obj=None, msm_obj=None, - analysis_obj=None, ranking_obj=None, spreading_func=None, - update_freq=np.inf, continue_prev=False, sub_obj=None, - q_check_obj=None, q_check_obj_sim=None, - output_dir='adaptive_sampling', verbose=True): + self, + initial_state, + n_gens=1, + n_kids=1, + sim_obj=None, + cluster_obj=None, + save_state_obj=None, + msm_obj=None, + analysis_obj=None, + ranking_obj=None, + spreading_func=None, + update_freq=np.inf, + continue_prev=False, + sub_obj=None, + q_check_obj=None, + q_check_obj_sim=None, + addl_analysis_objs=[], + output_dir="adaptive_sampling", + verbose=True, + ): # Initialize class variables self.sim_obj = sim_obj self.initial_state = initial_state @@ -486,8 +554,7 @@ def __init__( self.save_state_obj = SaveWrap() else: self.save_state_obj = save_state_obj - self.save_restart_obj = SaveWrap( - centers='restarts', save_routine='restarts') + self.save_restart_obj = SaveWrap(centers="restarts", save_routine="restarts") self.analysis_obj = analysis_obj # msm obj default is normalize without eq_probs if msm_obj is None: @@ -505,7 +572,8 @@ def __init__( self.continue_prev = continue_prev if sub_obj is None: self.sub_obj = lsf_subs.LSFSub( - 'bowman', n_tasks=128, R='"model=AMDEPYC_7742"') + "bowman", n_tasks=128, R='"model=AMDEPYC_7742"' + ) else: self.sub_obj = sub_obj if q_check_obj is None: @@ -516,8 +584,9 @@ def __init__( self.q_check_obj_sim = lsf_subs.LSFWrap() else: self.q_check_obj_sim = q_check_obj_sim + self.addl_analysis_objs = addl_analysis_objs self.output_dir = os.path.abspath(output_dir) - self.msm_dir = self.output_dir + '/msm' + self.msm_dir = self.output_dir + "/msm" self.verbose = verbose @property @@ -527,32 +596,34 @@ def class_name(self): @property def config(self): return { - 'initial_state': self.initial_state, - 'n_gens': self.n_gens, - 'n_kids': self.n_kids, - 'sim_obj': self.sim_obj, - 'cluster_obj': self.cluster_obj, - 'msm_obj': self.msm_obj, - 'analysis_obj': self.analysis_obj, - 'ranking_obj': self.ranking_obj, - 'update_freq': self.update_freq, - 'continue_prev': self.continue_prev, - 'sub_obj': self.sub_obj, - 'q_check_obj': self.q_check_obj, - 'q_check_obj_sim': self.q_check_obj_sim, - 'output_dir': self.output_dir, - 'verbose': self.verbose, + "initial_state": self.initial_state, + "n_gens": self.n_gens, + "n_kids": self.n_kids, + "sim_obj": self.sim_obj, + "cluster_obj": self.cluster_obj, + "msm_obj": self.msm_obj, + "analysis_obj": self.analysis_obj, + "ranking_obj": self.ranking_obj, + "update_freq": self.update_freq, + "continue_prev": self.continue_prev, + "sub_obj": self.sub_obj, + "q_check_obj": self.q_check_obj, + "q_check_obj_sim": self.q_check_obj_sim, + "addl_analysis_objs": self.addl_analysis_objs, + "output_dir": self.output_dir, + "verbose": self.verbose, } def print_parameters(self): print( - "\n\n#########################################################" + \ - "####################") + "\n\n#########################################################" + + "####################" + ) + print(" adaptive sampling! ") print( - " adaptive sampling! ") - print( - "###########################################################" + \ - "##################") + "###########################################################" + + "##################" + ) if self.continue_prev: print("\ncontinuing sampling from a previous run!") print("\noutput directory:\n " + str(self.output_dir)) @@ -560,27 +631,26 @@ def print_parameters(self): print("\nnumber of gens:\n " + str(self.n_gens)) print("\nnumber of kids:\n " + str(self.n_kids)) print( - "\nupdating clustering and analysis every:\n " + \ - str(self.update_freq) + " gens") + "\nupdating clustering and analysis every:\n " + + str(self.update_freq) + + " gens" + ) print("\nsimulation object:\n" + push_forward(str(self.sim_obj), 4)) - print( - "\nclustering object:\n" + push_forward(str(self.cluster_obj), 4)) - print( - "\nsave states object:\n" + \ - push_forward(str(self.save_state_obj), 4)) + print("\nclustering object:\n" + push_forward(str(self.cluster_obj), 4)) + print("\nsave states object:\n" + push_forward(str(self.save_state_obj), 4)) print("\nanalysis object:\n" + push_forward(str(self.analysis_obj), 4)) -# print("\nMSM object:\n" + push_forward(str(self.msm_obj), 4)) + # print("\nMSM object:\n" + push_forward(str(self.msm_obj), 4)) print("\nranking object:\n" + push_forward(str(self.ranking_obj), 4)) print("\nsubmission object:\n" + push_forward(str(self.sub_obj), 4)) + print("\nqueue checking object:\n" + push_forward(str(self.q_check_obj), 4)) print( - "\nqueue checking object:\n" + \ - push_forward(str(self.q_check_obj), 4)) + "\nsim queue checking object:\n" + + push_forward(str(self.q_check_obj_sim), 4) + ) print( - "\nsim queue checking object:\n" + \ - push_forward(str(self.q_check_obj_sim), 4)) - print( - "\n###########################################################" + \ - "##################\n") + "\n###########################################################" + + "##################\n" + ) return def run(self): @@ -594,49 +664,54 @@ def run(self): # 5) build the MSM and save transition matrix # 6) rank states for reselection based on structural analysis # (optional) and MSM statistics - # + # # If restarting an adaptive sampling run, attempts to move simulations # from the last gen and recluster self.print_parameters() # set msmdir - msm_dir = self.output_dir + '/msm' + msm_dir = self.output_dir + "/msm" # timeit t0 = time.time() # initilize adaptive sampling if not continuing a previous run # builds directories, generates first run of sampling, and # clusters data - ########################################################### # First generation of sampling # ########################################################### if not self.continue_prev: # build initial directory structure - logging.info('building directories') + logging.info("building directories") gen_num = 0 - gen_dir = self.output_dir + '/gen' + str(gen_num) + gen_dir = self.output_dir + "/gen" + str(gen_num) _setup_directories(self.output_dir) # save starting state in msm directory. Will be used to load # and save trajectories for restarting simulations try: - self.initial_state_md.save_gro(msm_dir + '/restart.gro') + # tools.run_commands('cp ' + self.initial_state + ' restart.gro') + self.initial_state_md.save_gro(msm_dir + "/restart.gro") except: logging.warning( - "Could not save initial state. Initial state is not pdb or gro?") - self.cluster_obj.base_struct_md.save_gro(msm_dir + '/restart.gro') + "Could not save initial state. Initial state is not pdb or gro?" + ) + self.cluster_obj.base_struct_md.save_gro(msm_dir + "/restart.gro") ########################################################### # STEP 1 (simulations) # ########################################################### # initialize first run of sampling - logging.info('starting initial simulations') + logging.info("starting initial simulations") _gen_initial_sims( - self.output_dir, self.initial_state_md, self.sim_obj, - self.n_kids, self.q_check_obj_sim) + self.output_dir, + self.initial_state_md, + self.sim_obj, + self.n_kids, + self.q_check_obj_sim, + ) # move trajectories after sampling - logging.info('moving trajectories') + logging.info("moving trajectories") _move_trjs(gen_dir, self.msm_dir, gen_num, self.n_kids) # wait for nfs to catch up time.sleep(65) @@ -646,19 +721,25 @@ def run(self): ########################################################### # submit clustering job - logging.info('clustering simulation data') + logging.info("clustering simulation data") t_pre = time.time() # since its the first round of sampling, build full msm self.cluster_obj.build_full = True self.cluster_obj.set_filenames(self.msm_dir) _pickle_submit( - self.msm_dir, self.cluster_obj, self.sub_obj, - self.q_check_obj, gen_num, 'clusterer') + self.msm_dir, + self.cluster_obj, + self.sub_obj, + self.q_check_obj, + gen_num, + "clusterer", + ) # check that clustering went well - correct_clust = self.cluster_obj.check_clustering( - self.msm_dir, gen_num, self.n_kids) + correct_clust = self.cluster_obj.check_clustering( + self.msm_dir, gen_num, self.n_kids + ) if not correct_clust: - raise MissingData('clustering job failed!') + raise MissingData("clustering job failed!") # log clustering time t_post = time.time() logging.info("clustering took %0.4f seconds" % (t_post - t_pre)) @@ -668,19 +749,21 @@ def run(self): ########################################################### if self.save_state_obj is not None: - logging.info('saving states') + logging.info("saving states") t_pre = time.time() _pickle_submit( - self.msm_dir, self.save_state_obj, self.sub_obj, - self.q_check_obj, gen_num, 'save_states') - correct_save = self.save_state_obj.check_save_states( - self.msm_dir) + self.msm_dir, + self.save_state_obj, + self.sub_obj, + self.q_check_obj, + gen_num, + "save_states", + ) + correct_save = self.save_state_obj.check_save_states(self.msm_dir) if not correct_save: - raise MissingData('Saving states failed!') + raise MissingData("Saving states failed!") t_post = time.time() - logging.info( - 'saving states took %0.4f seconds' % (t_post - t_pre)) - + logging.info("saving states took %0.4f seconds" % (t_post - t_pre)) ########################################################### # restarting adaptive sampling # @@ -693,17 +776,17 @@ def run(self): # check for valid path to restart from if not os.path.exists(self.output_dir): raise DataInvalid( - "Can't continue run from output directory that doesn't" + \ - " exist!") + "Can't continue run from output directory that doesn't" + " exist!" + ) # determine where adaptive sampling left off (looks at # trajectories and folder numbers). Allows for a discrepancy. gen_num = _determine_gen(self.output_dir, ignore_error=True) - gen_dir = self.output_dir + '/gen' + str(gen_num) - logging.info('continuing adaptive sampling from run %d' % gen_num) + gen_dir = self.output_dir + "/gen" + str(gen_num) + logging.info("continuing adaptive sampling from run %d" % gen_num) # try to move trajectories from current gen and initiate clustering try: # move trajectories - logging.info('moving trajectories') + logging.info("moving trajectories") _move_trjs(gen_dir, self.msm_dir, gen_num, self.n_kids) # wait for nfs to catch up time.sleep(65) @@ -719,41 +802,46 @@ def run(self): ########################################################### # determine if clustering was completed - if os.path.exists(self.msm_dir+"/data/assignments.h5"): + if os.path.exists(self.msm_dir + "/data/assignments.h5"): # check if clustering was successful - correct_clust = self.cluster_obj.check_clustering( - self.msm_dir, gen_num, self.n_kids) + correct_clust = self.cluster_obj.check_clustering( + self.msm_dir, gen_num, self.n_kids + ) else: correct_clust = False # if not, recluster if not correct_clust: # submit clustering job - logging.info('clustering simulation data') - logging.info('updating all cluster centers') + logging.info("clustering simulation data") + logging.info("updating all cluster centers") rebuild_num = int(gen_num / self.update_freq) - 1 # if restarting from first gen, might not need to move # cluster data if gen_num == 0: try: - _move_cluster_data( - self.msm_dir, rebuild_num, self.analysis_obj) + _move_cluster_data(self.msm_dir, rebuild_num, self.analysis_obj) except: pass else: - _move_cluster_data( - self.msm_dir, rebuild_num, self.analysis_obj) + _move_cluster_data(self.msm_dir, rebuild_num, self.analysis_obj) t_pre = time.time() # built in rebuild everything if restarting sims self.cluster_obj.build_full = True self.cluster_obj.set_filenames(self.msm_dir) _pickle_submit( - self.msm_dir, self.cluster_obj, self.sub_obj, - self.q_check_obj, gen_num, 'clusterer') - correct_clust = self.cluster_obj.check_clustering( - self.msm_dir, gen_num, self.n_kids) + self.msm_dir, + self.cluster_obj, + self.sub_obj, + self.q_check_obj, + gen_num, + "clusterer", + ) + correct_clust = self.cluster_obj.check_clustering( + self.msm_dir, gen_num, self.n_kids + ) # if still wrong, raise error if not correct_clust: - raise MissingData('clustering job failed!') + raise MissingData("clustering job failed!") t_post = time.time() logging.info("clustering took %0.4f seconds" % (t_post - t_pre)) @@ -762,21 +850,23 @@ def run(self): ########################################################### if self.save_state_obj is not None: - correct_save = self.save_state_obj.check_save_states( - self.msm_dir) - if not correct_save: - logging.info('saving states') + correct_save = self.save_state_obj.check_save_states(self.msm_dir) + if not correct_save: + logging.info("saving states") t_pre = time.time() _pickle_submit( - self.msm_dir, self.save_state_obj, self.sub_obj, - self.q_check_obj, gen_num, 'save_states') - correct_save = self.save_state_obj.check_save_states( - self.msm_dir) + self.msm_dir, + self.save_state_obj, + self.sub_obj, + self.q_check_obj, + gen_num, + "save_states", + ) + correct_save = self.save_state_obj.check_save_states(self.msm_dir) if not correct_save: - raise MissingData('Saving states failed!') + raise MissingData("Saving states failed!") t_post = time.time() - logging.info( - 'saving states took %0.4f seconds' % (t_post - t_pre)) + logging.info("saving states took %0.4f seconds" % (t_post - t_pre)) # determine if updating data if int(gen_num % self.update_freq) == 0: @@ -789,19 +879,78 @@ def run(self): ########################################################### # run analysis object routine - logging.info('analyzing cluster data') + logging.info("analyzing cluster data") state_rankings = _perform_analysis( - self.analysis_obj, self.msm_dir, gen_num, self.sub_obj, - self.q_check_obj, update_data) + self.analysis_obj, + self.msm_dir, + gen_num, + self.sub_obj, + self.q_check_obj, + update_data, + ) + + ########################################################### + # STEP 4.5 (other analysis) # + ########################################################### + + # TODO: This could be made a lot faster with submit_only but copying over is a problem + + for p_gen_num in range(0, gen_num): + for analysis_obj in self.addl_analysis_objs: + logging.info(f"performing additional analysis for generation {p_gen_num} with {analysis_obj}") + with tempfile.TemporaryDirectory(dir=self.msm_dir, prefix="", suffix=".tmp") as msm_dir_tmp: + for dirnm in [ "centers_masses", "centers_restarts", "data" ]: + shutil.copytree( + os.path.join(self.msm_dir, "old", f"{dirnm}{p_gen_num}"), + os.path.join(msm_dir_tmp, dirnm), + ) + shutil.copytree( + os.path.join(self.msm_dir, "rankings"), + os.path.join(msm_dir_tmp, "rankings"), + ) + shutil.copy2( + os.path.join(self.msm_dir, "prot_masses.pdb"), + os.path.join(msm_dir_tmp, "prot_masses.pdb"), + ) + try: + _perform_analysis( + analysis_obj, + msm_dir_tmp, + p_gen_num, + self.sub_obj, + self.q_check_obj, + update_data + ) + finally: + shutil.copytree( + os.path.join(msm_dir_tmp, "rankings"), + os.path.join(self.msm_dir, "rankings"), + dirs_exist_ok=True, + copy_function=lambda src_file, dst_file: + shutil.copy2(src_file, dst_file) if not os.path.exists(dst_file) else None + ) + if os.path.exists(os.path.join(msm_dir_tmp, "submissions")): + os.makedirs(os.path.join(self.msm_dir, "submissions", "otheran"), exist_ok=True) + shutil.copytree( + os.path.join(msm_dir_tmp, "submissions"), + os.path.join(self.msm_dir, "submissions", "otheran", str(int(random.random() * 100000))) + ) + _perform_analysis( + analysis_obj, + self.msm_dir, + gen_num, + self.sub_obj, + self.q_check_obj, + update_data + ) ########################################################### # STEP 5 (MSM generation) # ########################################################### # build msm - logging.info('building MSM') - self.msm_obj = _prop_msm( - self.msm_dir, self.msm_obj) + logging.info("building MSM") + self.msm_obj = _prop_msm(self.msm_dir, self.msm_obj) ########################################################### # STEP 6 (rank states) # @@ -809,25 +958,28 @@ def run(self): # if ranking uses analysis from state centers, update # the ranking object - if hasattr(self.ranking_obj, 'state_rankings'): + if hasattr(self.ranking_obj, "state_rankings"): self.ranking_obj.state_rankings = state_rankings # if the ranking object uses rmsd information, load cluster # centers and update the ranking object - if hasattr(self.ranking_obj, 'distance_metric'): + if hasattr(self.ranking_obj, "distance_metric"): if self.ranking_obj.distance_metric is not None: - logging.info('loading centers for spreading') + logging.info("loading centers for spreading") self.ranking_obj.state_centers = md.load( - self.msm_dir+'/data/full_centers.xtc', - top=self.msm_dir+'/prot_masses.pdb') - logging.info('ranking states\n') + self.msm_dir + "/data/full_centers.xtc", + top=self.msm_dir + "/prot_masses.pdb", + ) + logging.info("ranking states\n") # rank states new_states = self.ranking_obj.select_states(self.msm_obj, self.n_kids) np.save( - self.msm_dir + '/rankings/states_to_simulate_gen' + \ - str(gen_num) + '.npy', new_states) + self.msm_dir + "/rankings/states_to_simulate_gen" + str(gen_num) + ".npy", + new_states, + ) - if (self.save_state_obj.save_routine == 'masses') or \ - (self.save_state_obj.centers == 'none'): + if (self.save_state_obj.save_routine == "masses") or ( + self.save_state_obj.centers == "none" + ): self.save_restart_obj.gen_num = gen_num self.save_restart_obj.run(self.msm_dir) @@ -842,16 +994,16 @@ def run(self): # STEP 1 (simulations) # ########################################################### - logging.info('STARTING GEN NUM: %d' % gen_num) - gen_dir = self.output_dir + '/gen' + str(gen_num) + logging.info("STARTING GEN NUM: %d" % gen_num) + gen_dir = self.output_dir + "/gen" + str(gen_num) # propagate trajectories str_states = ", ".join([str(state) for state in new_states]) - logging.info('starting simulations for states: ' + str_states) + logging.info("starting simulations for states: " + str_states) _prop_sims( - self.output_dir, self.sim_obj, gen_num, self.q_check_obj_sim, - new_states) + self.output_dir, self.sim_obj, gen_num, self.q_check_obj_sim, new_states + ) # move trajectories - logging.info('moving trajectories') + logging.info("moving trajectories") _move_trjs(gen_dir, self.msm_dir, gen_num, self.n_kids) # ensure proper trajectories gen_num_test = _determine_gen(self.output_dir) @@ -865,94 +1017,126 @@ def run(self): # determine if updating data if int(gen_num % self.update_freq) == 0: - logging.info('updating all cluster centers') - rebuild_num = int(gen_num / self.update_freq) - 1 - _move_cluster_data( - self.msm_dir, rebuild_num, self.analysis_obj) + logging.info("updating all cluster centers") + rebuild_num = int(gen_num / self.update_freq) - 1 + _move_cluster_data(self.msm_dir, rebuild_num, self.analysis_obj) update_data = True else: update_data = False # submit clustering job - logging.info('clustering simulation data') + logging.info("clustering simulation data") t_pre = time.time() self.cluster_obj.build_full = update_data # touch trajectories... - cmd = 'touch %s/trajectories/*.xtc' % self.msm_dir + cmd = "touch %s/trajectories/*.xtc" % self.msm_dir tools.run_commands(cmd) self.cluster_obj.set_filenames(self.msm_dir) _pickle_submit( - self.msm_dir, self.cluster_obj, self.sub_obj, - self.q_check_obj, gen_num, 'clusterer') - correct_clust = self.cluster_obj.check_clustering( - self.msm_dir, gen_num, self.n_kids) + self.msm_dir, + self.cluster_obj, + self.sub_obj, + self.q_check_obj, + gen_num, + "clusterer", + ) + correct_clust = self.cluster_obj.check_clustering( + self.msm_dir, gen_num, self.n_kids + ) if not correct_clust: - raise MissingData('clustering job failed!') + raise MissingData("clustering job failed!") t_post = time.time() logging.info("clustering took %0.4f seconds" % (t_post - t_pre)) - ########################################################### # STEP 3 (saving states) # ########################################################### if self.save_state_obj is not None: - logging.info('saving states') + logging.info("saving states") t_pre = time.time() _pickle_submit( - self.msm_dir, self.save_state_obj, self.sub_obj, - self.q_check_obj, gen_num, 'save_states') - correct_save = self.save_state_obj.check_save_states( - self.msm_dir) + self.msm_dir, + self.save_state_obj, + self.sub_obj, + self.q_check_obj, + gen_num, + "save_states", + ) + correct_save = self.save_state_obj.check_save_states(self.msm_dir) if not correct_save: - raise MissingData('Saving states failed!') + raise MissingData("Saving states failed!") t_post = time.time() - logging.info( - 'saving states took %0.4f seconds' % (t_post - t_pre)) + logging.info("saving states took %0.4f seconds" % (t_post - t_pre)) - ########################################################### # STEP 4 (analysis of centers) # ########################################################### # analysis - logging.info('analyzing cluster data') + logging.info("analyzing cluster data") state_rankings = _perform_analysis( - self.analysis_obj, self.msm_dir, gen_num, self.sub_obj, - self.q_check_obj, update_data) + self.analysis_obj, + self.msm_dir, + gen_num, + self.sub_obj, + self.q_check_obj, + update_data, + ) + + ########################################################### + # STEP 4.5 (other analysis) # + ########################################################### + + for analysis_obj in self.addl_analysis_objs: + logging.info(f"performing additional analysis with {analysis_obj}") + _perform_analysis( + analysis_obj, + self.msm_dir, + gen_num, + self.sub_obj, + self.q_check_obj, + update_data, + submit_only=True + ) ########################################################### # STEP 5 (MSM generation) # ########################################################### # build msm - logging.info('building MSM') - self.msm_obj = _prop_msm( - self.msm_dir, self.msm_obj) + logging.info("building MSM") + self.msm_obj = _prop_msm(self.msm_dir, self.msm_obj) ########################################################### # STEP 6 (rank states) # ########################################################### - # rank states and get new - if hasattr(self.ranking_obj, 'state_rankings'): + # rank states and get new + if hasattr(self.ranking_obj, "state_rankings"): self.ranking_obj.state_rankings = state_rankings - if hasattr(self.ranking_obj, 'distance_metric'): + if hasattr(self.ranking_obj, "distance_metric"): if self.ranking_obj.distance_metric is not None: - logging.info('loading centers for spreading') + logging.info("loading centers for spreading") self.ranking_obj.state_centers = md.load( - self.msm_dir+'/data/full_centers.xtc', - top=self.msm_dir+'/prot_masses.pdb') - logging.info('ranking states\n') + self.msm_dir + "/data/full_centers.xtc", + top=self.msm_dir + "/prot_masses.pdb", + ) + logging.info("ranking states\n") new_states = self.ranking_obj.select_states(self.msm_obj, self.n_kids) np.save( - self.msm_dir + '/rankings/states_to_simulate_gen' + \ - str(gen_num) + '.npy', new_states) + self.msm_dir + + "/rankings/states_to_simulate_gen" + + str(gen_num) + + ".npy", + new_states, + ) # save restarts if not saved previously - if (self.save_state_obj.save_routine == 'masses') or \ - (self.save_state_obj.centers == 'none'): + if (self.save_state_obj.save_routine == "masses") or ( + self.save_state_obj.centers == "none" + ): self.save_restart_obj.gen_num = gen_num self.save_restart_obj.run(self.msm_dir) diff --git a/sampling/rankings.py b/src/fast/sampling/rankings.py similarity index 80% rename from sampling/rankings.py rename to src/fast/sampling/rankings.py index 9fe4205..731613c 100644 --- a/sampling/rankings.py +++ b/src/fast/sampling/rankings.py @@ -12,7 +12,8 @@ import enspara.tpt -#import msmbuilder.tpt + +# import msmbuilder.tpt import numpy as np import time import scipy.sparse as spar @@ -37,9 +38,11 @@ def _evens_select_states(unique_states, n_clones): # generate states to simulate list repeat_states_to_simulate = np.repeat(unique_states, clones_per_state) remainder_states_to_simulate = np.random.choice( - unique_states, remainder_states, replace=False) + unique_states, remainder_states, replace=False + ) total_states_to_simulate = np.concatenate( - [repeat_states_to_simulate, remainder_states_to_simulate]) + [repeat_states_to_simulate, remainder_states_to_simulate] + ) return total_states_to_simulate @@ -71,8 +74,15 @@ def _unbias_state_selection(states, rankings, n_selections, select_max=True): def _select_states_spreading( - rankings, unique_states, n_clones, centers, distance_metric, - select_max=True, width=1.0, non_overlap=True): + rankings, + unique_states, + n_clones, + centers, + distance_metric, + select_max=True, + width=1.0, + non_overlap=True, +): """Selects states that maximize ranking and are structurally unique. This proceeds as follows: 1) select a state that maximizes the ranking 2) penalize states that are structurally similar to @@ -97,7 +107,7 @@ def _select_states_spreading( Gaussian width for calculating penalties. non_overlap : bool, default = True Optionally ensure that states are not sampled with replacement. - + Returns ---------- states_to_simulate : array, shape=(n_clones,) @@ -105,30 +115,32 @@ def _select_states_spreading( """ # pick the first state states_to_simulate = [ - _unbias_state_selection( - unique_states, rankings, 1, select_max=select_max)[0]] + _unbias_state_selection(unique_states, rankings, 1, select_max=select_max)[0] + ] # initialize distance list dist_list = [] # iterate state selection - for num in range(n_clones-1): + for num in range(n_clones - 1): # get distances to previously selected states dist_list.append( - distance_metric( - centers[unique_states], centers[states_to_simulate[-1]])) + distance_metric(centers[unique_states], centers[states_to_simulate[-1]]) + ) # convert distances to gaussian penalties gaussian_weights = np.sum( [ - (1 - np.exp(-(dists**2)/float(2.0*(width**2)))) - for dists in dist_list], axis=0) / len(dist_list) + (1 - np.exp(-(dists**2) / float(2.0 * (width**2)))) + for dists in dist_list + ], + axis=0, + ) / len(dist_list) # generate new rankings new_rankings = rankings + gaussian_weights # if only selecting new states, zero the rankings of those # previously selected if non_overlap: states_to_zero = np.array( - [ - np.where(unique_states == state)[0] - for state in states_to_simulate]) + [np.where(unique_states == state)[0] for state in states_to_simulate] + ) if select_max: new_rankings[states_to_zero] = 0 else: @@ -136,7 +148,9 @@ def _select_states_spreading( # pick next state states_to_simulate.append( _unbias_state_selection( - unique_states, new_rankings, 1, select_max=select_max)[0]) + unique_states, new_rankings, 1, select_max=select_max + )[0] + ) # numpy it and return states_to_simulate = np.array(states_to_simulate) return states_to_simulate @@ -175,24 +189,25 @@ def generate_aij(tcounts, spreading=False): if not spar.isspmatrix(tcounts): iis = np.where(tcounts != 0) tcounts = spar.coo_matrix( - (tcounts[iis], iis), shape=(len(tcounts), len(tcounts))) + (tcounts[iis], iis), shape=(len(tcounts), len(tcounts)) + ) else: tcounts = tcounts.tocoo() # get row and col information row_info = tcounts.row col_info = tcounts.col tcounts.data = np.zeros(len(tcounts.data)) + 1 - tcounts.setdiag(0) # Sets diagonal to zero + tcounts.setdiag(0) # Sets diagonal to zero tcounts = tcounts.tocsr() tcounts.eliminate_zeros() # optionally does spreading if spreading: - tcounts = (tcounts + tcounts.T) / 2. - aij = normalize(tcounts, norm='l1', axis=1) + tcounts = (tcounts + tcounts.T) / 2.0 + aij = normalize(tcounts, norm="l1", axis=1) else: # Set 0 connections to 1 ( # this doesn't change anything and avoids dividing by zero) - connections = tcounts.sum(axis = 1) + connections = tcounts.sum(axis=1) iis = np.where(connections == 0) connections[iis] = 1 # Convert 1/Connections to sparse matrix format @@ -200,14 +215,15 @@ def generate_aij(tcounts, spreading=False): con_len = len(connections) iis = (np.array(range(con_len)), np.array(range(con_len))) inv_connections = spar.coo_matrix( - (connections**-1, iis), shape=(con_len, con_len)) + (connections**-1, iis), shape=(con_len, con_len) + ) aij = tcounts.transpose() * inv_connections return aij def rank_aij(aij, d=0.85, Pi=None, max_iters=100000, norm=True): """Ranks the adjacency matrix. - + Parameters ---------- aij : matrix @@ -231,7 +247,7 @@ def rank_aij(aij, d=0.85, Pi=None, max_iters=100000, norm=True): # if Pi is None, set it to 1/total states if Pi is None: Pi = np.zeros(int(N)) - Pi[:] = 1/N + Pi[:] = 1 / N # set error for page ranks error = 1 / N**2 # first pass of rankings @@ -248,10 +264,11 @@ def rank_aij(aij, d=0.85, Pi=None, max_iters=100000, norm=True): # error out if does not converge if iters > max_iters: raise ConvergenceWarning( - 'page ranking failed to converge in %s steps' % max_iters) + "page ranking failed to converge in %s steps" % max_iters + ) # normalize rankings if norm: - page_rank *= 100./page_rank.sum() + page_rank *= 100.0 / page_rank.sum() return page_rank @@ -272,8 +289,7 @@ def class_name(self): @property def config(self): - return { - } + return {} def rank(self, msm, unique_states=None): return None @@ -288,8 +304,8 @@ class base_ranking(base): independent rankings""" def __init__( - self, maximize_ranking=True, state_centers=None, - distance_metric=None, width=1.0): + self, maximize_ranking=True, state_centers=None, distance_metric=None, width=1.0 + ): self.maximize_ranking = maximize_ranking self.state_centers = state_centers self.distance_metric = distance_metric @@ -310,20 +326,26 @@ def select_states(self, msm, n_clones): # if not enought non-`nan` states are discivered, performs evens if len(non_nan_rank_iis) < n_clones: states_to_simulate = _evens_select_states( - unique_states[non_nan_rank_iis], n_clones) + unique_states[non_nan_rank_iis], n_clones + ) else: if (self.state_centers is None) or (self.distance_metric is None): states_to_simulate = _unbias_state_selection( unique_states[non_nan_rank_iis], - rankings[non_nan_rank_iis], n_clones, - select_max=self.maximize_ranking) + rankings[non_nan_rank_iis], + n_clones, + select_max=self.maximize_ranking, + ) else: states_to_simulate = _select_states_spreading( rankings[non_nan_rank_iis], - unique_states[non_nan_rank_iis], n_clones, + unique_states[non_nan_rank_iis], + n_clones, centers=self.state_centers, distance_metric=self.distance_metric, - select_max=self.maximize_ranking, width=self.width) + select_max=self.maximize_ranking, + width=self.width, + ) return states_to_simulate @@ -331,8 +353,15 @@ class page_ranking(base_ranking): """page ranking. ri = (1-d)*init_ranks + d*aij""" def __init__( - self, d, init_pops=True, max_iters=100000, norm=True, - spreading=False, maximize_ranking=True, **kwargs): + self, + d, + init_pops=True, + max_iters=100000, + norm=True, + spreading=False, + maximize_ranking=True, + **kwargs + ): """ Parameters ---------- @@ -353,8 +382,7 @@ def __init__( self.max_iters = max_iters self.norm = norm self.spreading = spreading - base_ranking.__init__( - self, maximize_ranking=maximize_ranking, **kwargs) + base_ranking.__init__(self, maximize_ranking=maximize_ranking, **kwargs) @property def class_name(self): @@ -363,12 +391,12 @@ def class_name(self): @property def config(self): return { - 'd': self.d, - 'init_pops': self.init_pops, - 'max_iters': self.max_iters, - 'norm': self.norm, - 'spreading': self.spreading, - 'maximize_ranking': self.maximize_ranking, + "d": self.d, + "init_pops": self.init_pops, + "max_iters": self.max_iters, + "norm": self.norm, + "spreading": self.spreading, + "maximize_ranking": self.maximize_ranking, } def rank(self, msm, unique_states=None): @@ -384,7 +412,8 @@ def rank(self, msm, unique_states=None): else: Pi = None rankings = rank_aij( - aij, d=self.d, Pi=Pi, max_iters=self.max_iters, norm=self.norm) + aij, d=self.d, Pi=Pi, max_iters=self.max_iters, norm=self.norm + ) return rankings @@ -394,8 +423,7 @@ class counts(base_ranking): def __init__(self, maximize_ranking=False, scaling=None, **kwargs): self.scaling = scaling - base_ranking.__init__( - self, maximize_ranking=maximize_ranking, **kwargs) + base_ranking.__init__(self, maximize_ranking=maximize_ranking, **kwargs) @property def class_name(self): @@ -404,7 +432,7 @@ def class_name(self): @property def config(self): return { - 'maximize_ranking': self.maximize_ranking, + "maximize_ranking": self.maximize_ranking, } def rank(self, msm, unique_states=None): @@ -421,12 +449,16 @@ class FAST(base_ranking): """FAST ranking object""" def __init__( - self, state_rankings=None, - directed_scaling = scalings.feature_scale(maximize=True), - statistical_component = counts(), - statistical_scaling = scalings.feature_scale(maximize=False), - alpha = 1, alpha_percent=False, maximize_ranking=True, - **kwargs): + self, + state_rankings=None, + directed_scaling=scalings.feature_scale(maximize=True), + statistical_component=counts(), + statistical_scaling=scalings.feature_scale(maximize=False), + alpha=1, + alpha_percent=False, + maximize_ranking=True, + **kwargs + ): """ Parameters ---------- @@ -456,9 +488,9 @@ def __init__( self.alpha_percent = alpha_percent if self.alpha_percent and ((self.alpha < 0) or (self.alpha > 1)): raise ImproperlyConfigured( - 'alpha_percent is selected, although alpha is not between 0 and 1!') - base_ranking.__init__( - self, maximize_ranking=maximize_ranking, **kwargs) + "alpha_percent is selected, although alpha is not between 0 and 1!" + ) + base_ranking.__init__(self, maximize_ranking=maximize_ranking, **kwargs) @property def class_name(self): @@ -467,13 +499,13 @@ def class_name(self): @property def config(self): return { - 'state_ranking': self.state_rankings, - 'directed_scaling': self.directed_scaling, - 'statistical_component': self.statistical_component, - 'statistical_scaling': self.statistical_scaling, - 'alpha': self.alpha, - 'alpha_percent': self.alpha_percent, - 'maximize_ranking': self.maximize_ranking + "state_ranking": self.state_rankings, + "directed_scaling": self.directed_scaling, + "statistical_component": self.statistical_component, + "statistical_scaling": self.statistical_scaling, + "alpha": self.alpha, + "alpha_percent": self.alpha_percent, + "maximize_ranking": self.maximize_ranking, } def rank(self, msm, unique_states=None): @@ -486,17 +518,18 @@ def rank(self, msm, unique_states=None): # get statistical component statistical_ranking = self.statistical_component.rank(msm) # scale the statistical weights - statistical_weights = self.statistical_scaling.scale( - statistical_ranking) + statistical_weights = self.statistical_scaling.scale(statistical_ranking) # scale the directed weights directed_weights = self.directed_scaling.scale( - self.state_rankings[unique_states]) + self.state_rankings[unique_states] + ) # determine rankings if self.alpha_percent: - total_rankings = (1-self.alpha)*directed_weights + \ - self.alpha*statistical_weights + total_rankings = ( + 1 - self.alpha + ) * directed_weights + self.alpha * statistical_weights else: - total_rankings = directed_weights + self.alpha*statistical_weights + total_rankings = directed_weights + self.alpha * statistical_weights return total_rankings @@ -520,14 +553,19 @@ class string(base_ranking): high statistical components, i.e. favor states with high counts (unlikely to be desireable). """ + def __init__( - self, start_states, end_states, statistical_component=None, - maximize_ranking=False, **kwargs): + self, + start_states, + end_states, + statistical_component=None, + maximize_ranking=False, + **kwargs + ): self.start_states = start_states self.end_states = end_states self.statistical_component = statistical_component - base_ranking.__init__( - self, maximize_ranking=maximize_ranking, **kwargs) + base_ranking.__init__(self, maximize_ranking=maximize_ranking, **kwargs) @property def class_name(self): @@ -536,10 +574,10 @@ def class_name(self): @property def config(self): return { - 'start_states': self.start_states, - 'end_states': self.end_states, - 'statistical_component': self.statistical_component, - 'maximize_ranking': self.maximize_ranking, + "start_states": self.start_states, + "end_states": self.end_states, + "statistical_component": self.statistical_component, + "maximize_ranking": self.maximize_ranking, } def rank(self, msm, unique_states=None): @@ -557,18 +595,15 @@ def rank(self, msm, unique_states=None): else: tprobs = msm.tprobs_ nfm = enspara.tpt.net_fluxes( - tprobs, self.start_states, - self.end_states, populations=msm.eq_probs_) - path, flux = msmbuilder.tpt.top_path( - self.start_states, self.end_states, nfm) + tprobs, self.start_states, self.end_states, populations=msm.eq_probs_ + ) + path, flux = msmbuilder.tpt.top_path(self.start_states, self.end_states, nfm) # make all non-pathway states `nan` path_states = np.unique(path.flatten()) path_iis = np.array( - [ - np.where(unique_states == path_state)[0][0] - for path_state in path]) + [np.where(unique_states == path_state)[0][0] for path_state in path] + ) non_path_iis = np.setdiff1d(range(len(unique_states)), path_iis) new_rankings = np.array(np.copy(statistical_ranking), dtype=float) new_rankings[non_path_iis] = np.nan return new_rankings - diff --git a/sampling/scalings.py b/src/fast/sampling/scalings.py similarity index 92% rename from sampling/scalings.py rename to src/fast/sampling/scalings.py index 4c9757a..745466a 100644 --- a/sampling/scalings.py +++ b/src/fast/sampling/scalings.py @@ -22,6 +22,7 @@ class feature_scale(base): """Feature scales data: (x - xmin) / (xmax - xmin)""" + def __init__(self, maximize=True): self.maximize = maximize @@ -31,9 +32,7 @@ def class_name(self): @property def config(self): - return { - 'maximize': self.maximize - } + return {"maximize": self.maximize} def scale(self, values): value_spread = values.max() - values.min() @@ -49,14 +48,14 @@ def scale(self, values): class sigmoid_scale: """Scales values with a sigmoid""" + def __init__(self, maximize=True, a=3): self.maximize = maximize self.a = a def scale(self, values): sigma = np.median(values) - sig_scale = (1 + ((values/sigma)**self.a))**-1 + sig_scale = (1 + ((values / sigma) ** self.a)) ** -1 if self.maximize: sig_scale = 1 - sig_scale return sig_scale - diff --git a/src/fast/source/__init__.py b/src/fast/source/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/source/conf.py b/src/fast/source/conf.py similarity index 88% rename from source/conf.py rename to src/fast/source/conf.py index 47a888a..3bbc604 100644 --- a/source/conf.py +++ b/src/fast/source/conf.py @@ -17,12 +17,12 @@ # -- Project information ----------------------------------------------------- -project = 'FAST' -copyright = '2020, Maxwell I. Zimmerman' -author = 'Maxwell I. Zimmerman' +project = "FAST" +copyright = "2020, Maxwell I. Zimmerman" +author = "Maxwell I. Zimmerman" # The full version, including alpha/beta/rc tags -release = '2020' +release = "2020" # -- General configuration --------------------------------------------------- @@ -30,11 +30,10 @@ # Add any Sphinx extension module names here, as strings. They can be # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom # ones. -extensions = [ -] +extensions = [] # Add any paths that contain templates here, relative to this directory. -templates_path = ['_templates'] +templates_path = ["_templates"] # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. @@ -47,9 +46,9 @@ # The theme to use for HTML and HTML Help pages. See the documentation for # a list of builtin themes. # -html_theme = 'alabaster' +html_theme = "alabaster" # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] +html_static_path = ["_static"] diff --git a/source/index.rst b/src/fast/source/index.rst similarity index 100% rename from source/index.rst rename to src/fast/source/index.rst diff --git a/submissions/__init__.py b/src/fast/submissions/__init__.py similarity index 100% rename from submissions/__init__.py rename to src/fast/submissions/__init__.py diff --git a/submissions/lsf_subs.py b/src/fast/submissions/lsf_subs.py similarity index 68% rename from submissions/lsf_subs.py rename to src/fast/submissions/lsf_subs.py index 6584b7c..408dc84 100644 --- a/submissions/lsf_subs.py +++ b/src/fast/submissions/lsf_subs.py @@ -28,48 +28,42 @@ def _make_bsub_lines(kwargs): keys = list(kwargs.keys()) values = list(kwargs.values()) additions = "\n".join( - [ - '#BSUB -' + i[0] + ' ' + i[1] \ - for i in np.transpose([keys, values])]) + ["#BSUB -" + i[0] + " " + i[1] for i in np.transpose([keys, values])] + ) return additions -def _gen_header( - queue, n_tasks, max_time, job_name, kwargs): - """Generates an sbatch header file""" - header = '#!/bin/bash\n\n' - header += '# specify resources\n' + \ - '#BSUB -n %d\n' % n_tasks - header += '\n# max wallclock time\n' + \ - '#BSUB -ptl %d:00\n' % max_time - header += '\n# queue\n' + \ - '#BSUB -q %s\n' % queue - header += '\n# name and output\n' + \ - '#BSUB -J %s\n' % job_name - header += '#BSUB -o lsf_output-%J.log\n' - header += '#BSUB -e lsf_output-%J.log\n' +def _gen_header(queue, n_tasks, max_time, job_name, mem_per_cpu, kwargs): + """Generates an bsub header file""" + header = "#!/bin/bash\n\n" + header += "# specify resources\n" + "#BSUB -n %d\n" % n_tasks + if mem_per_cpu is not None: + header += '#BSUB -R "rusage[mem=%s]"\n' % mem_per_cpu + header += "\n# max wallclock time\n" + "#BSUB -W %d:00\n" % max_time + header += "\n# queue\n" + "#BSUB -q %s\n" % queue + header += "\n# name and output\n" + "#BSUB -J %s\n" % job_name + header += "#BSUB -o lsf_output-%J.log\n" + header += "#BSUB -e lsf_output-%J.log\n" additions = _make_bsub_lines(kwargs) - header += '\n# additional specs\n' - header += additions + '\n' - header += '\n' + header += "\n# additional specs\n" + header += additions + "\n" + header += "\n" return header def get_running_jobs(): """Finds jobs that are currently running""" try: - bjobs_output = tools.run_commands('bjobs', supress=True)[0] - if bjobs_output == '': - running_jobs = [''] + bjobs_output = tools.run_commands("bjobs", supress=True)[0] + if bjobs_output == "": + running_jobs = [""] else: job_listing_information = bjobs_output.split("\n")[:-1] - running_jobs = ra.RaggedArray( - [ - s.split() for s in - job_listing_information])[:,0] - if running_jobs[0] != 'JOBID': - raise UnexpectedResult( - 'LSF queue wrapper failed to parse jobs!') + running_jobs = ra.RaggedArray([s.split() for s in job_listing_information])[ + :, 0 + ] + if running_jobs[0] != "JOBID": + raise UnexpectedResult("LSF queue wrapper failed to parse jobs!") else: running_jobs = running_jobs[1:] except: @@ -78,8 +72,7 @@ def get_running_jobs(): logger.log(bjobs_output) logger.log(job_listing_information) logger.log(running_jobs) - raise UnexpectedResult( - 'lsf queue wrapper failed to parse jobs!') + raise UnexpectedResult("lsf queue wrapper failed to parse jobs!") return np.array(running_jobs) @@ -91,6 +84,7 @@ class LSFWrap(base): max_n_procs : int, default = np.inf, The maximum number of jobs to be running at a time. """ + def __init__(self, max_n_procs=np.inf): self.max_n_procs = max_n_procs @@ -100,9 +94,7 @@ def class_name(self): @property def config(self): - return { - 'max_n_procs': self.max_n_procs - } + return {"max_n_procs": self.max_n_procs} def wait_for_pids(self, pids, wait_time=2, wait_for_all=False): # if waiting for all, the maximum number of procs running @@ -133,7 +125,7 @@ def get_submission_names(self, pids): """Returns the submission file name""" if type(pids) is str: pids = [pids] - names = ['lsf_output-%d.log' % int(pid) for pid in pids] + names = ["lsf_output-%d.log" % int(pid) for pid in pids] return names @@ -146,18 +138,23 @@ class LSFSub(base): The queue to submit. n_tasks : int, default=1, The number of tasks for the submission job. + mem_per_cpu : str, default=None, + Memory per CPU (in MB) e.g. '4000'. max_time : int, default = 1500, The maximum time for submission job in hours. job_name : str, default = None, The name of the submission job. """ + def __init__( - self, queue, n_tasks=1, max_time=1500, job_name=None, **kwargs): + self, queue, n_tasks=1, mem_per_cpu=None, max_time=1500, job_name=None, **kwargs + ): self.queue = str(queue) self.n_tasks = n_tasks + self.mem_per_cpu = mem_per_cpu self.max_time = max_time if job_name is None: - self.job_name = 'LSF_Sub' + self.job_name = "LSF_Sub" else: self.job_name = str(job_name) self.kwargs = kwargs @@ -169,18 +166,25 @@ def class_name(self): @property def config(self): config_dict = { - 'queue': self.queue, - 'n_tasks': self.n_tasks, - 'max_time': self.max_time, - 'job_name': self.job_name} + "queue": self.queue, + "n_tasks": self.n_tasks, + "mem_per_cpu": self.mem_per_cpu, + "max_time": self.max_time, + "job_name": self.job_name, + } config_dict.update(self.kwargs) return config_dict def run(self, cmds, output_dir=None, output_name=None): # generate header file header = _gen_header( - self.queue, self.n_tasks, self.max_time, self.job_name, - self.kwargs) + self.queue, + self.n_tasks, + self.max_time, + self.job_name, + self.mem_per_cpu, + self.kwargs, + ) # add commands if type(cmds) is str: sub_file = header + cmds @@ -193,15 +197,13 @@ def run(self, cmds, output_dir=None, output_name=None): if output_dir is None: output_dir = os.path.abspath("./") if output_name is None: - output_name = 'lsf_submission' + output_name = "lsf_submission" os.chdir(output_dir) # write submission file - f = open(output_name, 'w') - f.write(sub_file) - f.close() + with open(output_name, "w") as f: + f.write(sub_file) # run submission file - job_sub = tools.run_commands('bsub < ' + output_name)[0] + job_sub = tools.run_commands("bsub < " + output_name)[0] job_id = job_sub.split()[1].split("<")[-1].split(">")[0] os.chdir(home_dir) return job_id - diff --git a/submissions/os_sub.py b/src/fast/submissions/os_sub.py similarity index 81% rename from submissions/os_sub.py rename to src/fast/submissions/os_sub.py index 914a008..db14d73 100644 --- a/submissions/os_sub.py +++ b/src/fast/submissions/os_sub.py @@ -24,8 +24,8 @@ ####################################################################### -def check_pid(pid): - """ Check For the existence of a unix pid. """ +def check_pid(pid): + """Check For the existence of a unix pid.""" try: os.kill(pid, 0) except OSError: @@ -37,6 +37,7 @@ def check_pid(pid): class OSWrap(base): """Wrapper for the linux operating system.""" + def __init__(self, max_n_procs=np.inf): self.max_n_procs = max_n_procs @@ -46,12 +47,10 @@ def class_name(self): @property def config(self): - return { - 'max_n_procs': self.max_n_procs - } + return {"max_n_procs": self.max_n_procs} def get_submission_names(self, pid=None): - return ['os_output.txt'] + return ["os_output.txt"] def wait_for_pids(self, pids, wait_time=2, wait_for_all=False): # if waiting for all, the maximum number of procs running @@ -87,8 +86,8 @@ class SPSub(base): Optionally submit and wait for each job. When False, will submit a job and return while it is still running. """ - def __init__( - self, wait=False, **kwargs): + + def __init__(self, wait=False, **kwargs): self.wait = wait self.kwargs = kwargs @@ -98,9 +97,7 @@ def class_name(self): @property def config(self): - return { - 'wait': self.wait - } + return {"wait": self.wait} def run(self, cmds, output_dir=None, output_name=None): cmds = np.array(cmds).reshape(-1) @@ -109,23 +106,25 @@ def run(self, cmds, output_dir=None, output_name=None): if output_dir is None: output_dir = os.path.abspath("./") os.chdir(output_dir) - if output_name is None: - output_name = 'os_submission' - f = open(output_name, 'w') - f.write("\n".join(cmds)) - f.close() + if output_name is None: + output_name = "os_submission" + with open(output_name, "w") as f: + f.write("\n".join(cmds)) # submit p = sp.Popen( - "bash %s &> os_output.txt" % output_name, shell=True, stdout=sp.PIPE, stderr=sp.PIPE) + "bash %s &> os_output.txt" % output_name, + shell=True, + stdout=sp.PIPE, + stderr=sp.PIPE, + ) # optionally wait for job to finish if self.wait: - out,err = p.communicate() - print(out.decode('utf-8')) - print(err.decode('utf-8')) + out, err = p.communicate() + print(out.decode("utf-8")) + print(err.decode("utf-8")) job_sub = p.pid else: job_sub = p.pid # return home os.chdir(home_dir) return job_sub - diff --git a/submissions/slurm_subs.py b/src/fast/submissions/slurm_subs.py similarity index 60% rename from submissions/slurm_subs.py rename to src/fast/submissions/slurm_subs.py index 82b6c92..2487a02 100644 --- a/submissions/slurm_subs.py +++ b/src/fast/submissions/slurm_subs.py @@ -28,50 +28,59 @@ def _make_sbatch_lines(kwargs): keys = list(kwargs.keys()) values = list(kwargs.values()) additions = "\n".join( - [ - '#SBATCH --' + i[0] + '=' + i[1] \ - for i in np.transpose([keys, values])]) + ["#SBATCH --" + i[0] + "=" + i[1] for i in np.transpose([keys, values])] + ) return additions def _gen_header( - queue, n_tasks, n_cpus, exclusive, email, max_time, job_name, kwargs): + queue, n_tasks, n_cpus, exclusive, email, max_time, job_name, mem_per_cpu, nice, kwargs +): """Generates an sbatch header file""" - header = '#!/bin/bash\n\n' - header += '# specify resources\n' + \ - '#SBATCH --ntasks=' + n_tasks + '\n'\ - '#SBATCH --cpus-per-task=' + n_cpus + '\n' + header = "#!/bin/bash\n\n" + header += ( + "# specify resources\n" + "#SBATCH --ntasks=" + n_tasks + "\n" + "#SBATCH --cpus-per-task=" + n_cpus + "\n" + ) + if mem_per_cpu is not None: + header += "#SBATCH --mem-per-cpu=" + str(mem_per_cpu) + "\n" if exclusive: - header += '#SBATCH --exclusive\n' - header += '\n# max wallclock time\n' + \ - '#SBATCH --time=' + str(max_time) + ':00:00\n' - header += '\n# jobname\n' + \ - '#SBATCH --job-name=' + job_name + '\n' - header += '\n# queue\n' + \ - '#SBATCH --partition=' + queue + '\n' + header += "#SBATCH --exclusive\n" + header += ( + "\n# max wallclock time\n" + "#SBATCH --time=" + str(max_time) + ":00:00\n" + ) + header += "\n# jobname\n" + "#SBATCH --job-name=" + job_name + "\n" + header += "\n# queue\n" + "#SBATCH --partition=" + queue + "\n" if email is not None: - header += '\n# mail alert' + \ - '#SBATCH --mail-type=ALL\n' + \ - '#SBATCH --mail-user=' + email + '\n' + header += ( + "\n# mail alert\n" + + "#SBATCH --mail-type=ALL\n" + + "#SBATCH --mail-user=" + + email + + "\n" + ) + if nice is not None: + header += ( + "\n# nice value\n" + f"#SBATCH --nice={nice}\n\n" + ) additions = _make_sbatch_lines(kwargs) - header += '\n# additional specs\n' - header += additions + '\n' - header += '\n' + header += "\n# additional specs\n" + header += additions + "\n" + header += "\n" return header def get_running_jobs(): """Finds jobs that are currently running""" try: - squeue_output = tools.run_commands('squeue')[0] + squeue_output = tools.run_commands("squeue")[0] job_listing_information = squeue_output.split("\n")[:-1] - running_jobs = ra.RaggedArray( - [ - s.split() for s in - job_listing_information])[:,0] - if running_jobs[0] != 'JOBID': - raise UnexpectedResult( - 'slurm queue wrapper failed to parse jobs!') + running_jobs = ra.RaggedArray([s.split() for s in job_listing_information])[ + :, 0 + ] + if running_jobs[0] != "JOBID": + raise UnexpectedResult("slurm queue wrapper failed to parse jobs!") else: running_jobs = running_jobs[1:] except: @@ -80,8 +89,7 @@ def get_running_jobs(): logger.log(squeue_output) logger.log(job_listing_information) logger.log(running_jobs) - raise UnexpectedResult( - 'slurm queue wrapper failed to parse jobs!') + raise UnexpectedResult("slurm queue wrapper failed to parse jobs!") return np.array(running_jobs) @@ -93,6 +101,7 @@ class SlurmWrap(base): max_n_procs : int, default = np.inf, The maximum number of jobs to be running at a time. """ + def __init__(self, max_n_procs=np.inf): self.max_n_procs = max_n_procs @@ -102,9 +111,7 @@ def class_name(self): @property def config(self): - return { - 'max_n_procs': self.max_n_procs - } + return {"max_n_procs": self.max_n_procs} def wait_for_pids(self, pids, wait_time=2, wait_for_all=False): # if waiting for all, the maximum number of procs running @@ -135,7 +142,7 @@ def get_submission_names(self, pids): """Returns the submission file name""" if type(pids) is str: pids = [pids] - names = ['slurm-' + str(pid) + '.out' for pid in pids] + names = ["slurm-" + str(pid) + ".out" for pid in pids] return names @@ -150,6 +157,8 @@ class SlurmSub(base): The number of tasks for the submission job. n_cpus : int, default = 1, Number of cpus to use. + mem_per_cpu : str, default='4G', + Memory per CPU (e.g., '8G'). exclusive : bool, default = False, To request exclusive use of a node. email : str, default = None, @@ -158,20 +167,38 @@ class SlurmSub(base): The maximum time for submission job in hours. job_name : str, default = None, The name of the submission job. + nice : str, default = None + An override to the nice value. If you're hammering + the cluster, set this pretty high (10000 is max). """ + def __init__( - self, queue, n_tasks=1, n_cpus=1, exclusive=False, email=None, - max_time=1500, job_name=None, **kwargs): + self, + queue, + n_tasks=1, + n_cpus=1, + mem_per_cpu="4G", + exclusive=False, + email=None, + max_time=1500, + job_name=None, + env_exports=None, + nice=None, + **kwargs + ): self.queue = str(queue) self.n_tasks = str(n_tasks) self.n_cpus = str(n_cpus) + self.mem_per_cpu = mem_per_cpu self.exclusive = exclusive self.email = email self.max_time = str(max_time) if job_name is None: - self.job_name = 'SlurmSub' + self.job_name = "SlurmSub" else: self.job_name = str(job_name) + self.env_exports = env_exports + self.nice = nice self.kwargs = kwargs @property @@ -181,26 +208,42 @@ def class_name(self): @property def config(self): config_dict = { - 'queue': self.queue, - 'n_tasks': self.n_tasks, - 'n_cpus': self.n_cpus, - 'exclusive': self.exclusive, - 'email': self.email, - 'max_time': self.max_time, - 'job_name': self.job_name} + "queue": self.queue, + "n_tasks": self.n_tasks, + "n_cpus": self.n_cpus, + "mem_per_cpu": self.mem_per_cpu, + "exclusive": self.exclusive, + "email": self.email, + "max_time": self.max_time, + "job_name": self.job_name, + "nice": self.nice + } config_dict.update(self.kwargs) return config_dict def run(self, cmds, output_dir=None, output_name=None): # generate header file header = _gen_header( - self.queue, self.n_tasks, self.n_cpus, self.exclusive, self.email, - self.max_time, self.job_name, self.kwargs) + self.queue, + self.n_tasks, + self.n_cpus, + self.exclusive, + self.email, + self.max_time, + self.job_name, + self.mem_per_cpu, + self.nice, + self.kwargs, + ) + # add env exports + if self.env_exports is not None: + sub_file = header + self.env_exports + else: + sub_file = header # add commands if type(cmds) is str: - sub_file = header + cmds + sub_file += cmds else: - sub_file = header for cmd in cmds: sub_file += cmd # catalog home dir and switch to output dir @@ -208,14 +251,12 @@ def run(self, cmds, output_dir=None, output_name=None): if output_dir is None: output_dir = os.path.abspath("./") if output_name is None: - output_name = 'slurm_submission' + output_name = "slurm_submission" os.chdir(output_dir) # write submission file - f = open(output_name, 'w') - f.write(sub_file) - f.close() + with open(output_name, "w") as f: + f.write(sub_file) # run submission file - job_sub = tools.run_commands('sbatch ' + output_name)[0].split()[-1] + job_sub = tools.run_commands("sbatch " + output_name)[0].split()[-1] os.chdir(home_dir) return job_sub - diff --git a/tools.py b/src/fast/tools.py similarity index 92% rename from tools.py rename to src/fast/tools.py index d022016..6f3bd18 100644 --- a/tools.py +++ b/src/fast/tools.py @@ -21,7 +21,7 @@ def convert_to_string(binary): - return binary.decode('utf-8') + return binary.decode("utf-8") def _run_command(cmd_info): @@ -29,7 +29,7 @@ def _run_command(cmd_info): cmd, supress = cmd_info p = sp.Popen(cmd, shell=True, stdout=sp.PIPE, stderr=sp.PIPE) output, err = p.communicate() - if convert_to_string(err) != '' and not supress: + if convert_to_string(err) != "" and not supress: print("\nERROR: " + convert_to_string(err)) raise output = convert_to_string(output) @@ -47,7 +47,7 @@ def run_commands(cmds, supress=False, n_procs=1): outputs.append(_run_command((cmd, supress))) else: cmd_info = list(zip(cmds, itertools.repeat(supress))) - pool = Pool(processes = n_procs) + pool = Pool(processes=n_procs) outputs = pool.map(_run_command, cmd_info) pool.terminate() return outputs diff --git a/tests/data/1EXM.pdb b/tests/data/1EXM.pdb new file mode 100644 index 0000000..2357fb0 --- /dev/null +++ b/tests/data/1EXM.pdb @@ -0,0 +1,6271 @@ +REMARK 1 CREATED WITH MDTraj 1.8.0, 2021-07-19 +CRYST1 93.448 93.448 93.448 60.00 60.00 90.00 P 1 1 +MODEL 0 +ATOM 1 N GLY A 3 94.030 78.450 29.540 1.00 0.00 N +ATOM 2 H GLY A 3 93.310 78.850 30.120 1.00 0.00 H +ATOM 3 H2 GLY A 3 94.430 79.160 28.950 1.00 0.00 H +ATOM 4 H3 GLY A 3 93.630 77.720 28.960 1.00 0.00 H +ATOM 5 CA GLY A 3 95.080 77.870 30.390 1.00 0.00 C +ATOM 6 HA3 GLY A 3 95.870 77.540 29.770 1.00 0.00 H +ATOM 7 HA2 GLY A 3 95.440 78.630 31.030 1.00 0.00 H +ATOM 8 C GLY A 3 94.630 76.700 31.250 1.00 0.00 C +ATOM 9 O GLY A 3 93.570 76.140 30.980 1.00 0.00 O +ATOM 10 N GLU A 4 95.300 76.450 32.380 1.00 0.00 N +ATOM 11 H GLU A 4 96.030 77.080 32.680 1.00 0.00 H +ATOM 12 CA GLU A 4 95.000 75.300 33.210 1.00 0.00 C +ATOM 13 HA GLU A 4 94.600 74.500 32.590 1.00 0.00 H +ATOM 14 CB GLU A 4 96.270 74.820 33.900 1.00 0.00 C +ATOM 15 HB3 GLU A 4 97.070 74.860 33.200 1.00 0.00 H +ATOM 16 HB2 GLU A 4 96.470 75.470 34.710 1.00 0.00 H +ATOM 17 CG GLU A 4 96.160 73.400 34.430 1.00 0.00 C +ATOM 18 HG3 GLU A 4 95.460 73.360 35.300 1.00 0.00 H +ATOM 19 HG2 GLU A 4 95.750 72.720 33.650 1.00 0.00 H +ATOM 20 CD GLU A 4 97.550 72.930 34.850 1.00 0.00 C +ATOM 21 OE1 GLU A 4 98.210 72.380 33.940 1.00 0.00 O +ATOM 22 OE2 GLU A 4 97.920 73.070 36.040 1.00 0.00 O +ATOM 23 C GLU A 4 93.990 75.660 34.290 1.00 0.00 C +ATOM 24 O GLU A 4 93.860 76.830 34.660 1.00 0.00 O +ATOM 25 N PHE A 5 93.170 74.700 34.690 1.00 0.00 N +ATOM 26 H PHE A 5 93.320 73.760 34.350 1.00 0.00 H +ATOM 27 CA PHE A 5 92.040 74.860 35.590 1.00 0.00 C +ATOM 28 HA PHE A 5 91.640 75.870 35.510 1.00 0.00 H +ATOM 29 CB PHE A 5 90.950 73.820 35.380 1.00 0.00 C +ATOM 30 HB3 PHE A 5 90.610 73.860 34.350 1.00 0.00 H +ATOM 31 HB2 PHE A 5 91.360 72.830 35.500 1.00 0.00 H +ATOM 32 CG PHE A 5 89.760 73.990 36.300 1.00 0.00 C +ATOM 33 CD1 PHE A 5 89.810 73.500 37.610 1.00 0.00 C +ATOM 34 HD1 PHE A 5 90.660 72.900 37.910 1.00 0.00 H +ATOM 35 CE1 PHE A 5 88.800 73.790 38.540 1.00 0.00 C +ATOM 36 HE1 PHE A 5 88.880 73.390 39.540 1.00 0.00 H +ATOM 37 CZ PHE A 5 87.700 74.580 38.180 1.00 0.00 C +ATOM 38 HZ PHE A 5 86.960 74.850 38.920 1.00 0.00 H +ATOM 39 CE2 PHE A 5 87.570 75.010 36.860 1.00 0.00 C +ATOM 40 HE2 PHE A 5 86.690 75.530 36.530 1.00 0.00 H +ATOM 41 CD2 PHE A 5 88.630 74.750 35.980 1.00 0.00 C +ATOM 42 HD2 PHE A 5 88.560 75.170 34.980 1.00 0.00 H +ATOM 43 C PHE A 5 92.720 74.670 36.950 1.00 0.00 C +ATOM 44 O PHE A 5 93.430 73.700 37.170 1.00 0.00 O +ATOM 45 N ILE A 6 92.500 75.480 37.990 1.00 0.00 N +ATOM 46 H ILE A 6 91.830 76.220 37.880 1.00 0.00 H +ATOM 47 CA ILE A 6 93.160 75.400 39.280 1.00 0.00 C +ATOM 48 HA ILE A 6 93.770 74.500 39.290 1.00 0.00 H +ATOM 49 CB ILE A 6 94.070 76.590 39.560 1.00 0.00 C +ATOM 50 HB ILE A 6 93.420 77.470 39.530 1.00 0.00 H +ATOM 51 CG2 ILE A 6 94.760 76.620 40.920 1.00 0.00 C +ATOM 52 HG21 ILE A 6 95.310 75.690 41.070 1.00 0.00 H +ATOM 53 HG22 ILE A 6 95.450 77.470 40.960 1.00 0.00 H +ATOM 54 HG23 ILE A 6 94.010 76.730 41.710 1.00 0.00 H +ATOM 55 CG1 ILE A 6 95.100 76.790 38.460 1.00 0.00 C +ATOM 56 HG13 ILE A 6 94.590 76.800 37.560 1.00 0.00 H +ATOM 57 HG12 ILE A 6 95.570 77.690 38.630 1.00 0.00 H +ATOM 58 CD1 ILE A 6 96.180 75.720 38.360 1.00 0.00 C +ATOM 59 HD11 ILE A 6 95.720 74.760 38.120 1.00 0.00 H +ATOM 60 HD12 ILE A 6 96.890 75.990 37.570 1.00 0.00 H +ATOM 61 HD13 ILE A 6 96.710 75.650 39.310 1.00 0.00 H +ATOM 62 C ILE A 6 92.120 75.260 40.380 1.00 0.00 C +ATOM 63 O ILE A 6 91.240 76.110 40.520 1.00 0.00 O +ATOM 64 N ARG A 7 92.110 74.180 41.160 1.00 0.00 N +ATOM 65 H ARG A 7 92.840 73.490 41.070 1.00 0.00 H +ATOM 66 CA ARG A 7 91.090 73.920 42.170 1.00 0.00 C +ATOM 67 HA ARG A 7 90.150 74.330 41.810 1.00 0.00 H +ATOM 68 CB ARG A 7 90.880 72.450 42.520 1.00 0.00 C +ATOM 69 HB3 ARG A 7 91.780 72.080 42.870 1.00 0.00 H +ATOM 70 HB2 ARG A 7 90.160 72.410 43.260 1.00 0.00 H +ATOM 71 CG ARG A 7 90.420 71.560 41.370 1.00 0.00 C +ATOM 72 HG3 ARG A 7 89.410 71.750 41.200 1.00 0.00 H +ATOM 73 HG2 ARG A 7 90.990 71.810 40.530 1.00 0.00 H +ATOM 74 CD ARG A 7 90.580 70.070 41.630 1.00 0.00 C +ATOM 75 HD3 ARG A 7 91.590 69.860 42.020 1.00 0.00 H +ATOM 76 HD2 ARG A 7 89.860 69.740 42.390 1.00 0.00 H +ATOM 77 NE ARG A 7 90.370 69.320 40.390 1.00 0.00 N +ATOM 78 HE ARG A 7 91.210 69.020 39.910 1.00 0.00 H +ATOM 79 CZ ARG A 7 89.200 68.990 39.830 1.00 0.00 C +ATOM 80 NH1 ARG A 7 88.010 69.400 40.270 1.00 0.00 N +ATOM 81 HH11 ARG A 7 87.950 70.000 41.080 1.00 0.00 H +ATOM 82 HH12 ARG A 7 87.160 69.110 39.800 1.00 0.00 H +ATOM 83 NH2 ARG A 7 89.240 68.270 38.690 1.00 0.00 N +ATOM 84 HH21 ARG A 7 90.130 68.010 38.300 1.00 0.00 H +ATOM 85 HH22 ARG A 7 88.380 68.000 38.240 1.00 0.00 H +ATOM 86 C ARG A 7 91.540 74.730 43.380 1.00 0.00 C +ATOM 87 O ARG A 7 92.600 74.450 43.940 1.00 0.00 O +ATOM 88 N THR A 8 90.670 75.660 43.770 1.00 0.00 N +ATOM 89 H THR A 8 89.840 75.830 43.220 1.00 0.00 H +ATOM 90 CA THR A 8 90.840 76.470 44.960 1.00 0.00 C +ATOM 91 HA THR A 8 91.800 76.210 45.410 1.00 0.00 H +ATOM 92 CB THR A 8 90.910 77.920 44.480 1.00 0.00 C +ATOM 93 HB THR A 8 90.890 78.570 45.360 1.00 0.00 H +ATOM 94 CG2 THR A 8 92.210 78.170 43.730 1.00 0.00 C +ATOM 95 HG21 THR A 8 92.630 79.140 44.030 1.00 0.00 H +ATOM 96 HG22 THR A 8 92.930 77.380 43.950 1.00 0.00 H +ATOM 97 HG23 THR A 8 92.010 78.190 42.650 1.00 0.00 H +ATOM 98 OG1 THR A 8 89.920 78.340 43.580 1.00 0.00 O +ATOM 99 HG1 THR A 8 90.240 79.120 43.120 1.00 0.00 H +ATOM 100 C THR A 8 89.760 76.300 46.020 1.00 0.00 C +ATOM 101 O THR A 8 89.950 76.450 47.230 1.00 0.00 O +ATOM 102 N LYS A 9 88.580 75.950 45.520 1.00 0.00 N +ATOM 103 H LYS A 9 88.540 75.740 44.540 1.00 0.00 H +ATOM 104 CA LYS A 9 87.310 75.810 46.220 1.00 0.00 C +ATOM 105 HA LYS A 9 87.520 75.630 47.280 1.00 0.00 H +ATOM 106 CB LYS A 9 86.620 77.160 46.090 1.00 0.00 C +ATOM 107 HB3 LYS A 9 85.720 77.100 46.600 1.00 0.00 H +ATOM 108 HB2 LYS A 9 87.240 77.870 46.500 1.00 0.00 H +ATOM 109 CG LYS A 9 86.300 77.600 44.660 1.00 0.00 C +ATOM 110 HG3 LYS A 9 87.200 77.570 44.080 1.00 0.00 H +ATOM 111 HG2 LYS A 9 85.570 76.920 44.240 1.00 0.00 H +ATOM 112 CD LYS A 9 85.740 79.020 44.630 1.00 0.00 C +ATOM 113 HD3 LYS A 9 85.620 79.290 43.640 1.00 0.00 H +ATOM 114 HD2 LYS A 9 84.830 79.000 45.130 1.00 0.00 H +ATOM 115 CE LYS A 9 86.610 80.070 45.300 1.00 0.00 C +ATOM 116 HE3 LYS A 9 86.570 79.990 46.440 1.00 0.00 H +ATOM 117 HE2 LYS A 9 87.700 79.950 45.020 1.00 0.00 H +ATOM 118 NZ LYS A 9 86.080 81.370 44.850 1.00 0.00 N +ATOM 119 HZ1 LYS A 9 86.460 82.110 45.430 1.00 0.00 H +ATOM 120 HZ2 LYS A 9 86.350 81.530 43.890 1.00 0.00 H +ATOM 121 HZ3 LYS A 9 85.080 81.370 44.920 1.00 0.00 H +ATOM 122 C LYS A 9 86.520 74.620 45.680 1.00 0.00 C +ATOM 123 O LYS A 9 86.850 74.160 44.590 1.00 0.00 O +ATOM 124 N PRO A 10 85.440 74.200 46.340 1.00 0.00 N +ATOM 125 CD PRO A 10 85.120 74.590 47.700 1.00 0.00 C +ATOM 126 HD3 PRO A 10 86.030 74.560 48.350 1.00 0.00 H +ATOM 127 HD2 PRO A 10 84.710 75.630 47.730 1.00 0.00 H +ATOM 128 CG PRO A 10 84.080 73.590 48.200 1.00 0.00 C +ATOM 129 HG3 PRO A 10 84.540 72.910 48.930 1.00 0.00 H +ATOM 130 HG2 PRO A 10 83.250 74.120 48.680 1.00 0.00 H +ATOM 131 CB PRO A 10 83.560 72.800 47.010 1.00 0.00 C +ATOM 132 HB3 PRO A 10 83.540 71.670 47.220 1.00 0.00 H +ATOM 133 HB2 PRO A 10 82.490 73.100 46.730 1.00 0.00 H +ATOM 134 CA PRO A 10 84.550 73.150 45.900 1.00 0.00 C +ATOM 135 HA PRO A 10 85.140 72.260 45.640 1.00 0.00 H +ATOM 136 C PRO A 10 83.810 73.650 44.680 1.00 0.00 C +ATOM 137 O PRO A 10 83.540 74.850 44.570 1.00 0.00 O +ATOM 138 N HIS A 11 83.440 72.750 43.760 1.00 0.00 N +ATOM 139 H HIS A 11 83.760 71.800 43.890 1.00 0.00 H +ATOM 140 CA HIS A 11 82.620 72.980 42.590 1.00 0.00 C +ATOM 141 HA HIS A 11 82.380 74.050 42.540 1.00 0.00 H +ATOM 142 CB HIS A 11 83.480 72.610 41.390 1.00 0.00 C +ATOM 143 HB3 HIS A 11 84.190 73.430 41.170 1.00 0.00 H +ATOM 144 HB2 HIS A 11 84.100 71.740 41.620 1.00 0.00 H +ATOM 145 CG HIS A 11 82.640 72.330 40.170 1.00 0.00 C +ATOM 146 ND1 HIS A 11 81.810 73.190 39.460 1.00 0.00 N +ATOM 147 CE1 HIS A 11 81.020 72.380 38.760 1.00 0.00 C +ATOM 148 HE1 HIS A 11 80.250 72.730 38.080 1.00 0.00 H +ATOM 149 NE2 HIS A 11 81.290 71.090 38.990 1.00 0.00 N +ATOM 150 HE2 HIS A 11 80.820 70.300 38.560 1.00 0.00 H +ATOM 151 CD2 HIS A 11 82.320 71.020 39.910 1.00 0.00 C +ATOM 152 HD2 HIS A 11 82.770 70.130 40.320 1.00 0.00 H +ATOM 153 C HIS A 11 81.330 72.190 42.570 1.00 0.00 C +ATOM 154 O HIS A 11 81.160 71.020 42.910 1.00 0.00 O +ATOM 155 N VAL A 12 80.270 72.900 42.170 1.00 0.00 N +ATOM 156 H VAL A 12 80.430 73.860 41.900 1.00 0.00 H +ATOM 157 CA VAL A 12 78.890 72.450 42.070 1.00 0.00 C +ATOM 158 HA VAL A 12 78.830 71.380 42.240 1.00 0.00 H +ATOM 159 CB VAL A 12 77.950 73.200 43.000 1.00 0.00 C +ATOM 160 HB VAL A 12 77.830 74.240 42.690 1.00 0.00 H +ATOM 161 CG1 VAL A 12 76.600 72.490 43.030 1.00 0.00 C +ATOM 162 HG11 VAL A 12 76.040 72.780 43.920 1.00 0.00 H +ATOM 163 HG12 VAL A 12 76.030 72.760 42.140 1.00 0.00 H +ATOM 164 HG13 VAL A 12 76.750 71.410 43.040 1.00 0.00 H +ATOM 165 CG2 VAL A 12 78.520 73.120 44.410 1.00 0.00 C +ATOM 166 HG21 VAL A 12 78.680 72.080 44.690 1.00 0.00 H +ATOM 167 HG22 VAL A 12 79.470 73.660 44.450 1.00 0.00 H +ATOM 168 HG23 VAL A 12 77.820 73.580 45.120 1.00 0.00 H +ATOM 169 C VAL A 12 78.390 72.800 40.680 1.00 0.00 C +ATOM 170 O VAL A 12 78.690 73.830 40.080 1.00 0.00 O +ATOM 171 N ASN A 13 77.530 71.920 40.170 1.00 0.00 N +ATOM 172 H ASN A 13 77.380 71.050 40.660 1.00 0.00 H +ATOM 173 CA ASN A 13 76.790 72.110 38.940 1.00 0.00 C +ATOM 174 HA ASN A 13 77.320 72.820 38.310 1.00 0.00 H +ATOM 175 CB ASN A 13 76.710 70.760 38.220 1.00 0.00 C +ATOM 176 HB3 ASN A 13 76.110 70.110 38.800 1.00 0.00 H +ATOM 177 HB2 ASN A 13 76.250 70.910 37.280 1.00 0.00 H +ATOM 178 CG ASN A 13 78.060 70.100 37.990 1.00 0.00 C +ATOM 179 OD1 ASN A 13 78.780 70.370 37.030 1.00 0.00 O +ATOM 180 ND2 ASN A 13 78.480 69.270 38.950 1.00 0.00 N +ATOM 181 HD21 ASN A 13 77.910 69.120 39.770 1.00 0.00 H +ATOM 182 HD22 ASN A 13 79.370 68.800 38.860 1.00 0.00 H +ATOM 183 C ASN A 13 75.400 72.650 39.230 1.00 0.00 C +ATOM 184 O ASN A 13 74.630 72.020 39.960 1.00 0.00 O +ATOM 185 N VAL A 14 75.060 73.790 38.640 1.00 0.00 N +ATOM 186 H VAL A 14 75.760 74.250 38.080 1.00 0.00 H +ATOM 187 CA VAL A 14 73.780 74.470 38.710 1.00 0.00 C +ATOM 188 HA VAL A 14 73.090 73.830 39.250 1.00 0.00 H +ATOM 189 CB VAL A 14 73.920 75.770 39.500 1.00 0.00 C +ATOM 190 HB VAL A 14 72.930 76.220 39.520 1.00 0.00 H +ATOM 191 CG1 VAL A 14 74.310 75.580 40.970 1.00 0.00 C +ATOM 192 HG11 VAL A 14 74.310 76.540 41.470 1.00 0.00 H +ATOM 193 HG12 VAL A 14 73.600 74.910 41.450 1.00 0.00 H +ATOM 194 HG13 VAL A 14 75.310 75.140 41.020 1.00 0.00 H +ATOM 195 CG2 VAL A 14 74.860 76.830 38.940 1.00 0.00 C +ATOM 196 HG21 VAL A 14 75.890 76.560 39.150 1.00 0.00 H +ATOM 197 HG22 VAL A 14 74.710 76.910 37.860 1.00 0.00 H +ATOM 198 HG23 VAL A 14 74.630 77.790 39.400 1.00 0.00 H +ATOM 199 C VAL A 14 73.180 74.740 37.330 1.00 0.00 C +ATOM 200 O VAL A 14 73.700 74.280 36.320 1.00 0.00 O +ATOM 201 N GLY A 15 71.980 75.320 37.260 1.00 0.00 N +ATOM 202 H GLY A 15 71.540 75.710 38.090 1.00 0.00 H +ATOM 203 CA GLY A 15 71.270 75.380 36.000 1.00 0.00 C +ATOM 204 HA3 GLY A 15 71.860 75.920 35.320 1.00 0.00 H +ATOM 205 HA2 GLY A 15 71.130 74.400 35.650 1.00 0.00 H +ATOM 206 C GLY A 15 69.900 76.050 36.080 1.00 0.00 C +ATOM 207 O GLY A 15 69.270 76.030 37.140 1.00 0.00 O +ATOM 208 N THR A 16 69.490 76.690 34.990 1.00 0.00 N +ATOM 209 H THR A 16 70.030 76.660 34.140 1.00 0.00 H +ATOM 210 CA THR A 16 68.250 77.430 35.000 1.00 0.00 C +ATOM 211 HA THR A 16 67.900 77.550 36.020 1.00 0.00 H +ATOM 212 CB THR A 16 68.490 78.800 34.380 1.00 0.00 C +ATOM 213 HB THR A 16 67.680 78.980 33.680 1.00 0.00 H +ATOM 214 CG2 THR A 16 68.570 80.020 35.290 1.00 0.00 C +ATOM 215 HG21 THR A 16 67.720 80.020 35.970 1.00 0.00 H +ATOM 216 HG22 THR A 16 69.490 79.980 35.870 1.00 0.00 H +ATOM 217 HG23 THR A 16 68.560 80.930 34.690 1.00 0.00 H +ATOM 218 OG1 THR A 16 69.690 78.840 33.620 1.00 0.00 O +ATOM 219 HG1 THR A 16 69.500 79.250 32.780 1.00 0.00 H +ATOM 220 C THR A 16 67.210 76.650 34.200 1.00 0.00 C +ATOM 221 O THR A 16 67.500 76.340 33.050 1.00 0.00 O +ATOM 222 N ILE A 17 66.020 76.440 34.770 1.00 0.00 N +ATOM 223 H ILE A 17 65.890 76.760 35.720 1.00 0.00 H +ATOM 224 CA ILE A 17 64.870 75.780 34.180 1.00 0.00 C +ATOM 225 HA ILE A 17 65.020 75.770 33.100 1.00 0.00 H +ATOM 226 CB ILE A 17 64.730 74.330 34.630 1.00 0.00 C +ATOM 227 HB ILE A 17 63.690 74.050 34.460 1.00 0.00 H +ATOM 228 CG2 ILE A 17 65.580 73.420 33.750 1.00 0.00 C +ATOM 229 HG21 ILE A 17 65.090 73.290 32.780 1.00 0.00 H +ATOM 230 HG22 ILE A 17 66.560 73.870 33.610 1.00 0.00 H +ATOM 231 HG23 ILE A 17 65.690 72.450 34.230 1.00 0.00 H +ATOM 232 CG1 ILE A 17 64.980 74.180 36.130 1.00 0.00 C +ATOM 233 HG13 ILE A 17 66.020 74.020 36.280 1.00 0.00 H +ATOM 234 HG12 ILE A 17 64.660 75.070 36.620 1.00 0.00 H +ATOM 235 CD1 ILE A 17 64.220 73.000 36.730 1.00 0.00 C +ATOM 236 HD11 ILE A 17 63.160 73.260 36.820 1.00 0.00 H +ATOM 237 HD12 ILE A 17 64.330 72.130 36.090 1.00 0.00 H +ATOM 238 HD13 ILE A 17 64.620 72.770 37.720 1.00 0.00 H +ATOM 239 C ILE A 17 63.600 76.560 34.460 1.00 0.00 C +ATOM 240 O ILE A 17 63.690 77.540 35.210 1.00 0.00 O +ATOM 241 N GLY A 18 62.460 76.240 33.840 1.00 0.00 N +ATOM 242 H GLY A 18 62.520 75.440 33.230 1.00 0.00 H +ATOM 243 CA GLY A 18 61.130 76.830 33.870 1.00 0.00 C +ATOM 244 HA3 GLY A 18 60.450 76.170 34.420 1.00 0.00 H +ATOM 245 HA2 GLY A 18 61.160 77.800 34.390 1.00 0.00 H +ATOM 246 C GLY A 18 60.640 77.020 32.440 1.00 0.00 C +ATOM 247 O GLY A 18 61.360 76.760 31.480 1.00 0.00 O +ATOM 248 N HIS A 19 59.440 77.570 32.320 1.00 0.00 N +ATOM 249 H HIS A 19 58.980 77.910 33.160 1.00 0.00 H +ATOM 250 CA HIS A 19 58.710 77.730 31.080 1.00 0.00 C +ATOM 251 HA HIS A 19 58.670 76.760 30.590 1.00 0.00 H +ATOM 252 CB HIS A 19 57.290 78.120 31.460 1.00 0.00 C +ATOM 253 HB3 HIS A 19 56.940 77.420 32.110 1.00 0.00 H +ATOM 254 HB2 HIS A 19 57.340 79.010 31.960 1.00 0.00 H +ATOM 255 CG HIS A 19 56.250 78.270 30.380 1.00 0.00 C +ATOM 256 ND1 HIS A 19 55.430 77.260 29.900 1.00 0.00 N +ATOM 257 CE1 HIS A 19 54.540 77.900 29.130 1.00 0.00 C +ATOM 258 HE1 HIS A 19 53.700 77.420 28.660 1.00 0.00 H +ATOM 259 NE2 HIS A 19 54.810 79.210 29.000 1.00 0.00 N +ATOM 260 HE2 HIS A 19 54.350 79.860 28.380 1.00 0.00 H +ATOM 261 CD2 HIS A 19 55.840 79.480 29.870 1.00 0.00 C +ATOM 262 HD2 HIS A 19 56.250 80.450 30.110 1.00 0.00 H +ATOM 263 C HIS A 19 59.470 78.680 30.170 1.00 0.00 C +ATOM 264 O HIS A 19 60.200 79.580 30.570 1.00 0.00 O +ATOM 265 N VAL A 20 59.110 78.670 28.880 1.00 0.00 N +ATOM 266 H VAL A 20 58.370 78.050 28.580 1.00 0.00 H +ATOM 267 CA VAL A 20 59.720 79.530 27.890 1.00 0.00 C +ATOM 268 HA VAL A 20 60.780 79.270 27.840 1.00 0.00 H +ATOM 269 CB VAL A 20 59.130 79.260 26.500 1.00 0.00 C +ATOM 270 HB VAL A 20 59.140 78.180 26.400 1.00 0.00 H +ATOM 271 CG1 VAL A 20 57.680 79.670 26.270 1.00 0.00 C +ATOM 272 HG11 VAL A 20 57.040 79.190 27.010 1.00 0.00 H +ATOM 273 HG12 VAL A 20 57.590 80.760 26.360 1.00 0.00 H +ATOM 274 HG13 VAL A 20 57.370 79.360 25.270 1.00 0.00 H +ATOM 275 CG2 VAL A 20 60.020 79.780 25.380 1.00 0.00 C +ATOM 276 HG21 VAL A 20 59.660 79.400 24.420 1.00 0.00 H +ATOM 277 HG22 VAL A 20 60.000 80.870 25.370 1.00 0.00 H +ATOM 278 HG23 VAL A 20 61.050 79.440 25.540 1.00 0.00 H +ATOM 279 C VAL A 20 59.630 81.010 28.200 1.00 0.00 C +ATOM 280 O VAL A 20 58.620 81.560 28.640 1.00 0.00 O +ATOM 281 N ASP A 21 60.700 81.720 27.840 1.00 0.00 N +ATOM 282 H ASP A 21 61.500 81.240 27.450 1.00 0.00 H +ATOM 283 CA ASP A 21 60.800 83.160 27.980 1.00 0.00 C +ATOM 284 HA ASP A 21 61.860 83.350 27.790 1.00 0.00 H +ATOM 285 CB ASP A 21 60.120 83.760 26.750 1.00 0.00 C +ATOM 286 HB3 ASP A 21 59.400 83.060 26.350 1.00 0.00 H +ATOM 287 HB2 ASP A 21 59.580 84.670 27.030 1.00 0.00 H +ATOM 288 CG ASP A 21 61.150 84.100 25.670 1.00 0.00 C +ATOM 289 OD1 ASP A 21 61.850 85.090 25.970 1.00 0.00 O +ATOM 290 OD2 ASP A 21 61.260 83.470 24.600 1.00 0.00 O +ATOM 291 C ASP A 21 60.580 83.740 29.370 1.00 0.00 C +ATOM 292 O ASP A 21 60.490 84.950 29.550 1.00 0.00 O +ATOM 293 N HIS A 22 60.430 82.930 30.410 1.00 0.00 N +ATOM 294 H HIS A 22 60.350 81.930 30.250 1.00 0.00 H +ATOM 295 CA HIS A 22 60.370 83.380 31.790 1.00 0.00 C +ATOM 296 HA HIS A 22 59.610 84.160 31.840 1.00 0.00 H +ATOM 297 CB HIS A 22 59.900 82.230 32.680 1.00 0.00 C +ATOM 298 HB3 HIS A 22 60.400 81.320 32.390 1.00 0.00 H +ATOM 299 HB2 HIS A 22 60.210 82.420 33.700 1.00 0.00 H +ATOM 300 CG HIS A 22 58.410 82.000 32.660 1.00 0.00 C +ATOM 301 ND1 HIS A 22 57.680 81.320 33.630 1.00 0.00 N +ATOM 302 CE1 HIS A 22 56.380 81.440 33.340 1.00 0.00 C +ATOM 303 HE1 HIS A 22 55.570 81.020 33.910 1.00 0.00 H +ATOM 304 NE2 HIS A 22 56.250 82.170 32.210 1.00 0.00 N +ATOM 305 HE2 HIS A 22 55.380 82.400 31.760 1.00 0.00 H +ATOM 306 CD2 HIS A 22 57.510 82.550 31.780 1.00 0.00 C +ATOM 307 HD2 HIS A 22 57.730 83.150 30.910 1.00 0.00 H +ATOM 308 C HIS A 22 61.680 83.990 32.250 1.00 0.00 C +ATOM 309 O HIS A 22 61.750 84.680 33.260 1.00 0.00 O +ATOM 310 N GLY A 23 62.800 83.900 31.530 1.00 0.00 N +ATOM 311 H GLY A 23 62.820 83.170 30.820 1.00 0.00 H +ATOM 312 CA GLY A 23 64.000 84.700 31.610 1.00 0.00 C +ATOM 313 HA3 GLY A 23 64.140 85.120 30.690 1.00 0.00 H +ATOM 314 HA2 GLY A 23 63.840 85.410 32.320 1.00 0.00 H +ATOM 315 C GLY A 23 65.300 83.990 31.970 1.00 0.00 C +ATOM 316 O GLY A 23 66.250 84.610 32.450 1.00 0.00 O +ATOM 317 N LYS A 24 65.370 82.660 31.810 1.00 0.00 N +ATOM 318 H LYS A 24 64.530 82.170 31.530 1.00 0.00 H +ATOM 319 CA LYS A 24 66.550 81.840 32.000 1.00 0.00 C +ATOM 320 HA LYS A 24 66.690 81.740 33.080 1.00 0.00 H +ATOM 321 CB LYS A 24 66.320 80.440 31.450 1.00 0.00 C +ATOM 322 HB3 LYS A 24 66.090 80.500 30.390 1.00 0.00 H +ATOM 323 HB2 LYS A 24 67.220 79.840 31.590 1.00 0.00 H +ATOM 324 CG LYS A 24 65.160 79.780 32.180 1.00 0.00 C +ATOM 325 HG3 LYS A 24 65.390 79.710 33.240 1.00 0.00 H +ATOM 326 HG2 LYS A 24 64.260 80.380 32.050 1.00 0.00 H +ATOM 327 CD LYS A 24 64.910 78.380 31.620 1.00 0.00 C +ATOM 328 HD3 LYS A 24 65.840 77.870 31.580 1.00 0.00 H +ATOM 329 HD2 LYS A 24 64.240 77.870 32.270 1.00 0.00 H +ATOM 330 CE LYS A 24 64.310 78.410 30.220 1.00 0.00 C +ATOM 331 HE3 LYS A 24 64.880 79.060 29.630 1.00 0.00 H +ATOM 332 HE2 LYS A 24 64.370 77.440 29.820 1.00 0.00 H +ATOM 333 NZ LYS A 24 62.900 78.840 30.170 1.00 0.00 N +ATOM 334 HZ1 LYS A 24 62.630 78.990 29.200 1.00 0.00 H +ATOM 335 HZ2 LYS A 24 62.310 78.130 30.570 1.00 0.00 H +ATOM 336 HZ3 LYS A 24 62.800 79.710 30.680 1.00 0.00 H +ATOM 337 C LYS A 24 67.880 82.270 31.420 1.00 0.00 C +ATOM 338 O LYS A 24 68.800 82.430 32.220 1.00 0.00 O +ATOM 339 N THR A 25 67.900 82.500 30.100 1.00 0.00 N +ATOM 340 H THR A 25 67.100 82.300 29.520 1.00 0.00 H +ATOM 341 CA THR A 25 69.100 83.060 29.510 1.00 0.00 C +ATOM 342 HA THR A 25 69.910 82.410 29.820 1.00 0.00 H +ATOM 343 CB THR A 25 69.140 83.080 27.990 1.00 0.00 C +ATOM 344 HB THR A 25 68.710 84.030 27.660 1.00 0.00 H +ATOM 345 CG2 THR A 25 70.570 83.020 27.460 1.00 0.00 C +ATOM 346 HG21 THR A 25 70.560 83.160 26.380 1.00 0.00 H +ATOM 347 HG22 THR A 25 71.160 83.800 27.930 1.00 0.00 H +ATOM 348 HG23 THR A 25 71.000 82.040 27.700 1.00 0.00 H +ATOM 349 OG1 THR A 25 68.440 82.050 27.320 1.00 0.00 O +ATOM 350 HG1 THR A 25 68.890 81.220 27.470 1.00 0.00 H +ATOM 351 C THR A 25 69.430 84.430 30.080 1.00 0.00 C +ATOM 352 O THR A 25 70.600 84.580 30.430 1.00 0.00 O +ATOM 353 N THR A 26 68.510 85.390 30.220 1.00 0.00 N +ATOM 354 H THR A 26 67.560 85.200 29.930 1.00 0.00 H +ATOM 355 CA THR A 26 68.780 86.700 30.780 1.00 0.00 C +ATOM 356 HA THR A 26 69.530 87.180 30.150 1.00 0.00 H +ATOM 357 CB THR A 26 67.580 87.630 30.890 1.00 0.00 C +ATOM 358 HB THR A 26 67.000 87.370 31.780 1.00 0.00 H +ATOM 359 CG2 THR A 26 68.130 89.040 31.020 1.00 0.00 C +ATOM 360 HG21 THR A 26 67.440 89.650 31.600 1.00 0.00 H +ATOM 361 HG22 THR A 26 69.090 89.010 31.530 1.00 0.00 H +ATOM 362 HG23 THR A 26 68.270 89.480 30.030 1.00 0.00 H +ATOM 363 OG1 THR A 26 66.810 87.340 29.730 1.00 0.00 O +ATOM 364 HG1 THR A 26 66.140 88.020 29.640 1.00 0.00 H +ATOM 365 C THR A 26 69.340 86.590 32.190 1.00 0.00 C +ATOM 366 O THR A 26 70.260 87.320 32.560 1.00 0.00 O +ATOM 367 N LEU A 27 68.830 85.660 33.000 1.00 0.00 N +ATOM 368 H LEU A 27 68.050 85.090 32.720 1.00 0.00 H +ATOM 369 CA LEU A 27 69.410 85.460 34.320 1.00 0.00 C +ATOM 370 HA LEU A 27 69.480 86.410 34.830 1.00 0.00 H +ATOM 371 CB LEU A 27 68.460 84.540 35.090 1.00 0.00 C +ATOM 372 HB3 LEU A 27 67.500 84.970 35.080 1.00 0.00 H +ATOM 373 HB2 LEU A 27 68.460 83.600 34.620 1.00 0.00 H +ATOM 374 CG LEU A 27 68.880 84.340 36.550 1.00 0.00 C +ATOM 375 HG LEU A 27 69.880 83.900 36.550 1.00 0.00 H +ATOM 376 CD1 LEU A 27 68.950 85.600 37.420 1.00 0.00 C +ATOM 377 HD11 LEU A 27 67.950 86.020 37.520 1.00 0.00 H +ATOM 378 HD12 LEU A 27 69.340 85.340 38.400 1.00 0.00 H +ATOM 379 HD13 LEU A 27 69.610 86.330 36.950 1.00 0.00 H +ATOM 380 CD2 LEU A 27 67.930 83.340 37.200 1.00 0.00 C +ATOM 381 HD21 LEU A 27 66.920 83.760 37.230 1.00 0.00 H +ATOM 382 HD22 LEU A 27 67.920 82.420 36.620 1.00 0.00 H +ATOM 383 HD23 LEU A 27 68.260 83.130 38.210 1.00 0.00 H +ATOM 384 C LEU A 27 70.790 84.830 34.240 1.00 0.00 C +ATOM 385 O LEU A 27 71.660 85.210 35.020 1.00 0.00 O +ATOM 386 N THR A 28 71.020 83.850 33.360 1.00 0.00 N +ATOM 387 H THR A 28 70.260 83.500 32.790 1.00 0.00 H +ATOM 388 CA THR A 28 72.340 83.290 33.190 1.00 0.00 C +ATOM 389 HA THR A 28 72.630 82.910 34.180 1.00 0.00 H +ATOM 390 CB THR A 28 72.230 82.060 32.290 1.00 0.00 C +ATOM 391 HB THR A 28 71.970 82.330 31.270 1.00 0.00 H +ATOM 392 CG2 THR A 28 73.520 81.240 32.340 1.00 0.00 C +ATOM 393 HG21 THR A 28 73.850 81.150 33.370 1.00 0.00 H +ATOM 394 HG22 THR A 28 73.330 80.250 31.930 1.00 0.00 H +ATOM 395 HG23 THR A 28 74.290 81.740 31.750 1.00 0.00 H +ATOM 396 OG1 THR A 28 71.310 81.130 32.830 1.00 0.00 O +ATOM 397 HG1 THR A 28 70.740 80.830 32.120 1.00 0.00 H +ATOM 398 C THR A 28 73.390 84.320 32.820 1.00 0.00 C +ATOM 399 O THR A 28 74.370 84.510 33.530 1.00 0.00 O +ATOM 400 N ALA A 29 73.040 85.220 31.900 1.00 0.00 N +ATOM 401 H ALA A 29 72.150 85.120 31.430 1.00 0.00 H +ATOM 402 CA ALA A 29 73.860 86.350 31.510 1.00 0.00 C +ATOM 403 HA ALA A 29 74.810 85.940 31.190 1.00 0.00 H +ATOM 404 CB ALA A 29 73.240 87.000 30.280 1.00 0.00 C +ATOM 405 HB1 ALA A 29 72.930 86.230 29.570 1.00 0.00 H +ATOM 406 HB2 ALA A 29 72.370 87.590 30.570 1.00 0.00 H +ATOM 407 HB3 ALA A 29 73.970 87.650 29.800 1.00 0.00 H +ATOM 408 C ALA A 29 74.160 87.250 32.700 1.00 0.00 C +ATOM 409 O ALA A 29 75.340 87.410 33.040 1.00 0.00 O +ATOM 410 N ALA A 30 73.170 87.790 33.400 1.00 0.00 N +ATOM 411 H ALA A 30 72.220 87.700 33.050 1.00 0.00 H +ATOM 412 CA ALA A 30 73.330 88.520 34.640 1.00 0.00 C +ATOM 413 HA ALA A 30 73.810 89.470 34.400 1.00 0.00 H +ATOM 414 CB ALA A 30 71.960 88.840 35.230 1.00 0.00 C +ATOM 415 HB1 ALA A 30 72.080 89.460 36.120 1.00 0.00 H +ATOM 416 HB2 ALA A 30 71.360 89.380 34.500 1.00 0.00 H +ATOM 417 HB3 ALA A 30 71.460 87.910 35.500 1.00 0.00 H +ATOM 418 C ALA A 30 74.180 87.850 35.710 1.00 0.00 C +ATOM 419 O ALA A 30 75.050 88.600 36.160 1.00 0.00 O +ATOM 420 N LEU A 31 74.020 86.580 36.080 1.00 0.00 N +ATOM 421 H LEU A 31 73.280 86.050 35.650 1.00 0.00 H +ATOM 422 CA LEU A 31 74.820 85.880 37.070 1.00 0.00 C +ATOM 423 HA LEU A 31 74.700 86.350 38.050 1.00 0.00 H +ATOM 424 CB LEU A 31 74.340 84.430 37.120 1.00 0.00 C +ATOM 425 HB3 LEU A 31 74.080 84.120 36.120 1.00 0.00 H +ATOM 426 HB2 LEU A 31 75.140 83.820 37.490 1.00 0.00 H +ATOM 427 CG LEU A 31 73.130 84.270 38.020 1.00 0.00 C +ATOM 428 HG LEU A 31 72.450 85.100 37.820 1.00 0.00 H +ATOM 429 CD1 LEU A 31 72.360 82.980 37.760 1.00 0.00 C +ATOM 430 HD11 LEU A 31 71.880 83.030 36.790 1.00 0.00 H +ATOM 431 HD12 LEU A 31 73.050 82.130 37.780 1.00 0.00 H +ATOM 432 HD13 LEU A 31 71.600 82.840 38.530 1.00 0.00 H +ATOM 433 CD2 LEU A 31 73.460 84.300 39.510 1.00 0.00 C +ATOM 434 HD21 LEU A 31 72.540 84.240 40.090 1.00 0.00 H +ATOM 435 HD22 LEU A 31 74.100 83.450 39.760 1.00 0.00 H +ATOM 436 HD23 LEU A 31 73.980 85.230 39.750 1.00 0.00 H +ATOM 437 C LEU A 31 76.270 85.950 36.630 1.00 0.00 C +ATOM 438 O LEU A 31 77.020 86.240 37.550 1.00 0.00 O +ATOM 439 N THR A 32 76.720 85.830 35.370 1.00 0.00 N +ATOM 440 H THR A 32 76.080 85.560 34.640 1.00 0.00 H +ATOM 441 CA THR A 32 78.100 86.100 35.020 1.00 0.00 C +ATOM 442 HA THR A 32 78.680 85.500 35.720 1.00 0.00 H +ATOM 443 CB THR A 32 78.510 85.610 33.640 1.00 0.00 C +ATOM 444 HB THR A 32 79.600 85.500 33.620 1.00 0.00 H +ATOM 445 CG2 THR A 32 77.870 84.240 33.440 1.00 0.00 C +ATOM 446 HG21 THR A 32 76.800 84.360 33.270 1.00 0.00 H +ATOM 447 HG22 THR A 32 78.330 83.740 32.590 1.00 0.00 H +ATOM 448 HG23 THR A 32 78.030 83.630 34.340 1.00 0.00 H +ATOM 449 OG1 THR A 32 78.140 86.590 32.700 1.00 0.00 O +ATOM 450 HG1 THR A 32 77.180 86.650 32.680 1.00 0.00 H +ATOM 451 C THR A 32 78.600 87.520 35.220 1.00 0.00 C +ATOM 452 O THR A 32 79.600 87.780 35.890 1.00 0.00 O +ATOM 453 N PHE A 33 77.790 88.490 34.780 1.00 0.00 N +ATOM 454 H PHE A 33 76.920 88.270 34.320 1.00 0.00 H +ATOM 455 CA PHE A 33 78.150 89.880 34.940 1.00 0.00 C +ATOM 456 HA PHE A 33 79.120 90.050 34.460 1.00 0.00 H +ATOM 457 CB PHE A 33 77.140 90.810 34.280 1.00 0.00 C +ATOM 458 HB3 PHE A 33 76.200 90.390 34.400 1.00 0.00 H +ATOM 459 HB2 PHE A 33 77.130 91.690 34.810 1.00 0.00 H +ATOM 460 CG PHE A 33 77.290 91.150 32.810 1.00 0.00 C +ATOM 461 CD1 PHE A 33 76.620 90.360 31.870 1.00 0.00 C +ATOM 462 HD1 PHE A 33 75.940 89.590 32.200 1.00 0.00 H +ATOM 463 CE1 PHE A 33 76.840 90.590 30.510 1.00 0.00 C +ATOM 464 HE1 PHE A 33 76.370 89.950 29.770 1.00 0.00 H +ATOM 465 CZ PHE A 33 77.680 91.630 30.100 1.00 0.00 C +ATOM 466 HZ PHE A 33 77.860 91.800 29.050 1.00 0.00 H +ATOM 467 CE2 PHE A 33 78.270 92.470 31.060 1.00 0.00 C +ATOM 468 HE2 PHE A 33 78.830 93.330 30.740 1.00 0.00 H +ATOM 469 CD2 PHE A 33 78.140 92.190 32.420 1.00 0.00 C +ATOM 470 HD2 PHE A 33 78.680 92.770 33.160 1.00 0.00 H +ATOM 471 C PHE A 33 78.290 90.210 36.420 1.00 0.00 C +ATOM 472 O PHE A 33 79.220 90.860 36.880 1.00 0.00 O +ATOM 473 N VAL A 34 77.410 89.680 37.270 1.00 0.00 N +ATOM 474 H VAL A 34 76.730 89.000 36.950 1.00 0.00 H +ATOM 475 CA VAL A 34 77.400 90.040 38.670 1.00 0.00 C +ATOM 476 HA VAL A 34 77.530 91.130 38.690 1.00 0.00 H +ATOM 477 CB VAL A 34 76.030 89.780 39.300 1.00 0.00 C +ATOM 478 HB VAL A 34 75.700 88.780 39.010 1.00 0.00 H +ATOM 479 CG1 VAL A 34 75.930 89.910 40.820 1.00 0.00 C +ATOM 480 HG11 VAL A 34 74.900 89.780 41.130 1.00 0.00 H +ATOM 481 HG12 VAL A 34 76.550 89.140 41.280 1.00 0.00 H +ATOM 482 HG13 VAL A 34 76.290 90.890 41.120 1.00 0.00 H +ATOM 483 CG2 VAL A 34 75.050 90.800 38.720 1.00 0.00 C +ATOM 484 HG21 VAL A 34 75.430 91.800 38.880 1.00 0.00 H +ATOM 485 HG22 VAL A 34 74.920 90.620 37.660 1.00 0.00 H +ATOM 486 HG23 VAL A 34 74.080 90.690 39.220 1.00 0.00 H +ATOM 487 C VAL A 34 78.570 89.480 39.460 1.00 0.00 C +ATOM 488 O VAL A 34 79.110 90.170 40.320 1.00 0.00 O +ATOM 489 N THR A 35 78.960 88.250 39.120 1.00 0.00 N +ATOM 490 H THR A 35 78.500 87.710 38.400 1.00 0.00 H +ATOM 491 CA THR A 35 80.090 87.710 39.840 1.00 0.00 C +ATOM 492 HA THR A 35 79.970 87.930 40.910 1.00 0.00 H +ATOM 493 CB THR A 35 80.060 86.200 39.640 1.00 0.00 C +ATOM 494 HB THR A 35 80.940 85.740 40.080 1.00 0.00 H +ATOM 495 CG2 THR A 35 78.800 85.540 40.200 1.00 0.00 C +ATOM 496 HG21 THR A 35 78.860 85.500 41.280 1.00 0.00 H +ATOM 497 HG22 THR A 35 77.920 86.120 39.900 1.00 0.00 H +ATOM 498 HG23 THR A 35 78.710 84.530 39.800 1.00 0.00 H +ATOM 499 OG1 THR A 35 80.010 85.930 38.260 1.00 0.00 O +ATOM 500 HG1 THR A 35 79.130 86.120 37.940 1.00 0.00 H +ATOM 501 C THR A 35 81.430 88.250 39.370 1.00 0.00 C +ATOM 502 O THR A 35 82.350 88.420 40.180 1.00 0.00 O +ATOM 503 N ALA A 36 81.610 88.510 38.080 1.00 0.00 N +ATOM 504 H ALA A 36 80.860 88.240 37.450 1.00 0.00 H +ATOM 505 CA ALA A 36 82.750 89.130 37.430 1.00 0.00 C +ATOM 506 HA ALA A 36 83.580 88.440 37.580 1.00 0.00 H +ATOM 507 CB ALA A 36 82.550 89.210 35.920 1.00 0.00 C +ATOM 508 HB1 ALA A 36 82.250 88.230 35.540 1.00 0.00 H +ATOM 509 HB2 ALA A 36 81.760 89.930 35.700 1.00 0.00 H +ATOM 510 HB3 ALA A 36 83.480 89.520 35.450 1.00 0.00 H +ATOM 511 C ALA A 36 83.190 90.460 38.020 1.00 0.00 C +ATOM 512 O ALA A 36 84.350 90.840 38.120 1.00 0.00 O +ATOM 513 N ALA A 37 82.200 91.240 38.480 1.00 0.00 N +ATOM 514 H ALA A 37 81.240 90.960 38.320 1.00 0.00 H +ATOM 515 CA ALA A 37 82.420 92.480 39.190 1.00 0.00 C +ATOM 516 HA ALA A 37 83.050 93.100 38.550 1.00 0.00 H +ATOM 517 CB ALA A 37 81.090 93.210 39.320 1.00 0.00 C +ATOM 518 HB1 ALA A 37 80.520 92.800 40.150 1.00 0.00 H +ATOM 519 HB2 ALA A 37 81.270 94.270 39.500 1.00 0.00 H +ATOM 520 HB3 ALA A 37 80.520 93.100 38.390 1.00 0.00 H +ATOM 521 C ALA A 37 83.150 92.350 40.520 1.00 0.00 C +ATOM 522 O ALA A 37 83.840 93.280 40.930 1.00 0.00 O +ATOM 523 N GLU A 38 83.000 91.200 41.190 1.00 0.00 N +ATOM 524 H GLU A 38 82.390 90.490 40.800 1.00 0.00 H +ATOM 525 CA GLU A 38 83.640 90.880 42.440 1.00 0.00 C +ATOM 526 HA GLU A 38 84.030 91.820 42.840 1.00 0.00 H +ATOM 527 CB GLU A 38 82.660 90.340 43.480 1.00 0.00 C +ATOM 528 HB3 GLU A 38 81.850 90.920 43.430 1.00 0.00 H +ATOM 529 HB2 GLU A 38 82.460 89.400 43.210 1.00 0.00 H +ATOM 530 CG GLU A 38 83.070 90.300 44.940 1.00 0.00 C +ATOM 531 HG3 GLU A 38 82.240 89.980 45.520 1.00 0.00 H +ATOM 532 HG2 GLU A 38 83.850 89.590 45.050 1.00 0.00 H +ATOM 533 CD GLU A 38 83.550 91.640 45.490 1.00 0.00 C +ATOM 534 OE1 GLU A 38 82.660 92.420 45.890 1.00 0.00 O +ATOM 535 OE2 GLU A 38 84.780 91.840 45.630 1.00 0.00 O +ATOM 536 C GLU A 38 84.840 89.960 42.260 1.00 0.00 C +ATOM 537 O GLU A 38 85.790 89.950 43.030 1.00 0.00 O +ATOM 538 N ASN A 39 84.910 89.130 41.220 1.00 0.00 N +ATOM 539 H ASN A 39 84.180 89.170 40.530 1.00 0.00 H +ATOM 540 CA ASN A 39 85.950 88.150 40.970 1.00 0.00 C +ATOM 541 HA ASN A 39 86.790 88.400 41.620 1.00 0.00 H +ATOM 542 CB ASN A 39 85.480 86.750 41.360 1.00 0.00 C +ATOM 543 HB3 ASN A 39 85.070 86.800 42.330 1.00 0.00 H +ATOM 544 HB2 ASN A 39 84.740 86.450 40.680 1.00 0.00 H +ATOM 545 CG ASN A 39 86.580 85.690 41.370 1.00 0.00 C +ATOM 546 OD1 ASN A 39 87.460 85.720 40.510 1.00 0.00 O +ATOM 547 ND2 ASN A 39 86.470 84.720 42.270 1.00 0.00 N +ATOM 548 HD21 ASN A 39 85.690 84.710 42.910 1.00 0.00 H +ATOM 549 HD22 ASN A 39 87.170 83.990 42.320 1.00 0.00 H +ATOM 550 C ASN A 39 86.440 88.320 39.540 1.00 0.00 C +ATOM 551 O ASN A 39 85.630 88.080 38.640 1.00 0.00 O +ATOM 552 N PRO A 40 87.720 88.600 39.290 1.00 0.00 N +ATOM 553 CD PRO A 40 88.830 88.620 40.220 1.00 0.00 C +ATOM 554 HD3 PRO A 40 88.710 89.450 40.960 1.00 0.00 H +ATOM 555 HD2 PRO A 40 88.890 87.670 40.780 1.00 0.00 H +ATOM 556 CG PRO A 40 90.110 88.830 39.410 1.00 0.00 C +ATOM 557 HG3 PRO A 40 90.870 89.460 39.980 1.00 0.00 H +ATOM 558 HG2 PRO A 40 90.610 87.840 39.150 1.00 0.00 H +ATOM 559 CB PRO A 40 89.600 89.550 38.160 1.00 0.00 C +ATOM 560 HB3 PRO A 40 89.470 90.700 38.320 1.00 0.00 H +ATOM 561 HB2 PRO A 40 90.320 89.440 37.250 1.00 0.00 H +ATOM 562 CA PRO A 40 88.270 88.830 37.970 1.00 0.00 C +ATOM 563 HA PRO A 40 87.600 89.510 37.450 1.00 0.00 H +ATOM 564 C PRO A 40 88.380 87.560 37.130 1.00 0.00 C +ATOM 565 O PRO A 40 88.560 87.700 35.920 1.00 0.00 O +ATOM 566 N ASN A 41 88.310 86.380 37.730 1.00 0.00 N +ATOM 567 H ASN A 41 88.070 86.290 38.710 1.00 0.00 H +ATOM 568 CA ASN A 41 88.600 85.180 36.970 1.00 0.00 C +ATOM 569 HA ASN A 41 89.440 85.430 36.310 1.00 0.00 H +ATOM 570 CB ASN A 41 89.090 84.050 37.860 1.00 0.00 C +ATOM 571 HB3 ASN A 41 88.300 83.750 38.450 1.00 0.00 H +ATOM 572 HB2 ASN A 41 89.380 83.270 37.250 1.00 0.00 H +ATOM 573 CG ASN A 41 90.260 84.360 38.790 1.00 0.00 C +ATOM 574 OD1 ASN A 41 91.300 84.820 38.310 1.00 0.00 O +ATOM 575 ND2 ASN A 41 90.140 84.170 40.110 1.00 0.00 N +ATOM 576 HD21 ASN A 41 89.280 83.820 40.490 1.00 0.00 H +ATOM 577 HD22 ASN A 41 90.920 84.380 40.720 1.00 0.00 H +ATOM 578 C ASN A 41 87.470 84.740 36.050 1.00 0.00 C +ATOM 579 O ASN A 41 87.650 84.020 35.070 1.00 0.00 O +ATOM 580 N VAL A 42 86.280 85.250 36.360 1.00 0.00 N +ATOM 581 H VAL A 42 86.220 85.930 37.110 1.00 0.00 H +ATOM 582 CA VAL A 42 85.030 84.910 35.700 1.00 0.00 C +ATOM 583 HA VAL A 42 85.060 83.840 35.520 1.00 0.00 H +ATOM 584 CB VAL A 42 83.850 85.150 36.650 1.00 0.00 C +ATOM 585 HB VAL A 42 83.950 86.180 37.010 1.00 0.00 H +ATOM 586 CG1 VAL A 42 82.500 85.070 35.940 1.00 0.00 C +ATOM 587 HG11 VAL A 42 81.700 85.080 36.680 1.00 0.00 H +ATOM 588 HG12 VAL A 42 82.390 85.920 35.270 1.00 0.00 H +ATOM 589 HG13 VAL A 42 82.450 84.140 35.370 1.00 0.00 H +ATOM 590 CG2 VAL A 42 83.960 84.250 37.870 1.00 0.00 C +ATOM 591 HG21 VAL A 42 83.110 84.420 38.530 1.00 0.00 H +ATOM 592 HG22 VAL A 42 83.960 83.200 37.550 1.00 0.00 H +ATOM 593 HG23 VAL A 42 84.890 84.460 38.400 1.00 0.00 H +ATOM 594 C VAL A 42 84.910 85.580 34.340 1.00 0.00 C +ATOM 595 O VAL A 42 85.080 86.800 34.330 1.00 0.00 O +ATOM 596 N GLU A 43 84.600 84.840 33.290 1.00 0.00 N +ATOM 597 H GLU A 43 84.440 83.850 33.410 1.00 0.00 H +ATOM 598 CA GLU A 43 84.470 85.350 31.940 1.00 0.00 C +ATOM 599 HA GLU A 43 85.100 86.230 31.820 1.00 0.00 H +ATOM 600 CB GLU A 43 84.870 84.280 30.930 1.00 0.00 C +ATOM 601 HB3 GLU A 43 85.830 83.940 31.180 1.00 0.00 H +ATOM 602 HB2 GLU A 43 84.170 83.490 30.990 1.00 0.00 H +ATOM 603 CG GLU A 43 84.910 84.780 29.490 1.00 0.00 C +ATOM 604 HG3 GLU A 43 83.920 85.060 29.210 1.00 0.00 H +ATOM 605 HG2 GLU A 43 85.530 85.640 29.450 1.00 0.00 H +ATOM 606 CD GLU A 43 85.430 83.760 28.490 1.00 0.00 C +ATOM 607 OE1 GLU A 43 86.600 83.340 28.560 1.00 0.00 O +ATOM 608 OE2 GLU A 43 84.690 83.360 27.560 1.00 0.00 O +ATOM 609 C GLU A 43 83.010 85.740 31.720 1.00 0.00 C +ATOM 610 O GLU A 43 82.110 84.920 31.840 1.00 0.00 O +ATOM 611 N VAL A 44 82.770 86.990 31.310 1.00 0.00 N +ATOM 612 H VAL A 44 83.560 87.600 31.160 1.00 0.00 H +ATOM 613 CA VAL A 44 81.470 87.570 31.040 1.00 0.00 C +ATOM 614 HA VAL A 44 80.820 87.300 31.870 1.00 0.00 H +ATOM 615 CB VAL A 44 81.610 89.090 31.070 1.00 0.00 C +ATOM 616 HB VAL A 44 82.460 89.390 30.460 1.00 0.00 H +ATOM 617 CG1 VAL A 44 80.340 89.720 30.510 1.00 0.00 C +ATOM 618 HG11 VAL A 44 79.470 89.280 31.010 1.00 0.00 H +ATOM 619 HG12 VAL A 44 80.350 90.790 30.680 1.00 0.00 H +ATOM 620 HG13 VAL A 44 80.270 89.520 29.440 1.00 0.00 H +ATOM 621 CG2 VAL A 44 81.750 89.680 32.470 1.00 0.00 C +ATOM 622 HG21 VAL A 44 82.720 89.410 32.880 1.00 0.00 H +ATOM 623 HG22 VAL A 44 81.660 90.760 32.420 1.00 0.00 H +ATOM 624 HG23 VAL A 44 80.960 89.280 33.110 1.00 0.00 H +ATOM 625 C VAL A 44 80.800 87.090 29.760 1.00 0.00 C +ATOM 626 O VAL A 44 81.440 86.790 28.760 1.00 0.00 O +ATOM 627 N LYS A 45 79.510 86.760 29.920 1.00 0.00 N +ATOM 628 H LYS A 45 79.080 86.920 30.820 1.00 0.00 H +ATOM 629 CA LYS A 45 78.660 86.170 28.900 1.00 0.00 C +ATOM 630 HA LYS A 45 79.190 86.190 27.950 1.00 0.00 H +ATOM 631 CB LYS A 45 78.350 84.730 29.270 1.00 0.00 C +ATOM 632 HB3 LYS A 45 77.900 84.720 30.230 1.00 0.00 H +ATOM 633 HB2 LYS A 45 77.680 84.340 28.550 1.00 0.00 H +ATOM 634 CG LYS A 45 79.590 83.840 29.310 1.00 0.00 C +ATOM 635 HG3 LYS A 45 80.320 84.340 29.870 1.00 0.00 H +ATOM 636 HG2 LYS A 45 79.330 82.940 29.760 1.00 0.00 H +ATOM 637 CD LYS A 45 80.180 83.540 27.930 1.00 0.00 C +ATOM 638 HD3 LYS A 45 79.400 83.230 27.330 1.00 0.00 H +ATOM 639 HD2 LYS A 45 80.610 84.400 27.580 1.00 0.00 H +ATOM 640 CE LYS A 45 81.250 82.450 27.900 1.00 0.00 C +ATOM 641 HE3 LYS A 45 81.770 82.440 28.840 1.00 0.00 H +ATOM 642 HE2 LYS A 45 80.770 81.490 27.770 1.00 0.00 H +ATOM 643 NZ LYS A 45 82.220 82.640 26.810 1.00 0.00 N +ATOM 644 HZ1 LYS A 45 81.740 82.940 25.970 1.00 0.00 H +ATOM 645 HZ2 LYS A 45 82.880 83.360 27.080 1.00 0.00 H +ATOM 646 HZ3 LYS A 45 82.710 81.780 26.640 1.00 0.00 H +ATOM 647 C LYS A 45 77.370 86.970 28.770 1.00 0.00 C +ATOM 648 O LYS A 45 76.580 86.990 29.710 1.00 0.00 O +ATOM 649 N ASP A 46 77.120 87.550 27.600 1.00 0.00 N +ATOM 650 H ASP A 46 77.820 87.470 26.870 1.00 0.00 H +ATOM 651 CA ASP A 46 75.940 88.310 27.240 1.00 0.00 C +ATOM 652 HA ASP A 46 75.640 88.860 28.140 1.00 0.00 H +ATOM 653 CB ASP A 46 76.260 89.360 26.180 1.00 0.00 C +ATOM 654 HB3 ASP A 46 77.330 89.480 26.130 1.00 0.00 H +ATOM 655 HB2 ASP A 46 75.920 89.010 25.230 1.00 0.00 H +ATOM 656 CG ASP A 46 75.630 90.710 26.480 1.00 0.00 C +ATOM 657 OD1 ASP A 46 74.480 90.750 26.960 1.00 0.00 O +ATOM 658 OD2 ASP A 46 76.310 91.710 26.160 1.00 0.00 O +ATOM 659 C ASP A 46 74.760 87.420 26.880 1.00 0.00 C +ATOM 660 O ASP A 46 74.940 86.200 26.950 1.00 0.00 O +ATOM 661 N TYR A 47 73.580 87.990 26.610 1.00 0.00 N +ATOM 662 H TYR A 47 73.500 88.980 26.810 1.00 0.00 H +ATOM 663 CA TYR A 47 72.390 87.370 26.080 1.00 0.00 C +ATOM 664 HA TYR A 47 72.100 86.610 26.800 1.00 0.00 H +ATOM 665 CB TYR A 47 71.300 88.440 26.120 1.00 0.00 C +ATOM 666 HB3 TYR A 47 71.390 88.920 27.010 1.00 0.00 H +ATOM 667 HB2 TYR A 47 71.510 89.120 25.400 1.00 0.00 H +ATOM 668 CG TYR A 47 69.850 88.050 25.960 1.00 0.00 C +ATOM 669 CD1 TYR A 47 69.270 87.160 26.880 1.00 0.00 C +ATOM 670 HD1 TYR A 47 69.810 86.790 27.750 1.00 0.00 H +ATOM 671 CE1 TYR A 47 67.950 86.790 26.590 1.00 0.00 C +ATOM 672 HE1 TYR A 47 67.450 86.130 27.290 1.00 0.00 H +ATOM 673 CZ TYR A 47 67.240 87.230 25.460 1.00 0.00 C +ATOM 674 OH TYR A 47 65.930 86.880 25.320 1.00 0.00 O +ATOM 675 HH TYR A 47 65.470 87.410 24.660 1.00 0.00 H +ATOM 676 CE2 TYR A 47 67.860 88.070 24.510 1.00 0.00 C +ATOM 677 HE2 TYR A 47 67.340 88.410 23.620 1.00 0.00 H +ATOM 678 CD2 TYR A 47 69.170 88.450 24.800 1.00 0.00 C +ATOM 679 HD2 TYR A 47 69.700 89.070 24.100 1.00 0.00 H +ATOM 680 C TYR A 47 72.600 86.640 24.760 1.00 0.00 C +ATOM 681 O TYR A 47 72.160 85.500 24.680 1.00 0.00 O +ATOM 682 N GLY A 48 73.250 87.240 23.750 1.00 0.00 N +ATOM 683 H GLY A 48 73.590 88.180 23.890 1.00 0.00 H +ATOM 684 CA GLY A 48 73.500 86.630 22.470 1.00 0.00 C +ATOM 685 HA3 GLY A 48 72.700 85.940 22.240 1.00 0.00 H +ATOM 686 HA2 GLY A 48 73.530 87.400 21.710 1.00 0.00 H +ATOM 687 C GLY A 48 74.820 85.870 22.460 1.00 0.00 C +ATOM 688 O GLY A 48 75.180 85.220 21.480 1.00 0.00 O +ATOM 689 N ASP A 49 75.580 85.980 23.550 1.00 0.00 N +ATOM 690 H ASP A 49 75.390 86.720 24.220 1.00 0.00 H +ATOM 691 CA ASP A 49 76.680 85.080 23.840 1.00 0.00 C +ATOM 692 HA ASP A 49 77.240 84.970 22.910 1.00 0.00 H +ATOM 693 CB ASP A 49 77.640 85.670 24.860 1.00 0.00 C +ATOM 694 HB3 ASP A 49 77.100 85.920 25.660 1.00 0.00 H +ATOM 695 HB2 ASP A 49 78.280 84.950 25.100 1.00 0.00 H +ATOM 696 CG ASP A 49 78.480 86.890 24.510 1.00 0.00 C +ATOM 697 OD1 ASP A 49 78.440 87.370 23.350 1.00 0.00 O +ATOM 698 OD2 ASP A 49 79.240 87.340 25.390 1.00 0.00 O +ATOM 699 C ASP A 49 76.360 83.660 24.310 1.00 0.00 C +ATOM 700 O ASP A 49 77.110 82.710 24.120 1.00 0.00 O +ATOM 701 N ILE A 50 75.150 83.470 24.840 1.00 0.00 N +ATOM 702 H ILE A 50 74.520 84.260 24.920 1.00 0.00 H +ATOM 703 CA ILE A 50 74.670 82.190 25.310 1.00 0.00 C +ATOM 704 HA ILE A 50 75.540 81.540 25.390 1.00 0.00 H +ATOM 705 CB ILE A 50 74.120 82.360 26.720 1.00 0.00 C +ATOM 706 HB ILE A 50 73.190 82.930 26.630 1.00 0.00 H +ATOM 707 CG2 ILE A 50 73.750 81.000 27.320 1.00 0.00 C +ATOM 708 HG21 ILE A 50 74.640 80.550 27.760 1.00 0.00 H +ATOM 709 HG22 ILE A 50 72.990 81.140 28.080 1.00 0.00 H +ATOM 710 HG23 ILE A 50 73.360 80.350 26.530 1.00 0.00 H +ATOM 711 CG1 ILE A 50 75.000 83.080 27.730 1.00 0.00 C +ATOM 712 HG13 ILE A 50 75.840 82.460 27.950 1.00 0.00 H +ATOM 713 HG12 ILE A 50 75.330 84.000 27.300 1.00 0.00 H +ATOM 714 CD1 ILE A 50 74.270 83.390 29.030 1.00 0.00 C +ATOM 715 HD11 ILE A 50 73.290 83.820 28.810 1.00 0.00 H +ATOM 716 HD12 ILE A 50 74.140 82.470 29.600 1.00 0.00 H +ATOM 717 HD13 ILE A 50 74.850 84.100 29.620 1.00 0.00 H +ATOM 718 C ILE A 50 73.770 81.580 24.240 1.00 0.00 C +ATOM 719 O ILE A 50 74.100 80.550 23.650 1.00 0.00 O +ATOM 720 N ASP A 51 72.740 82.310 23.820 1.00 0.00 N +ATOM 721 H ASP A 51 72.560 83.180 24.310 1.00 0.00 H +ATOM 722 CA ASP A 51 71.820 82.020 22.740 1.00 0.00 C +ATOM 723 HA ASP A 51 71.650 80.940 22.740 1.00 0.00 H +ATOM 724 CB ASP A 51 70.470 82.690 22.920 1.00 0.00 C +ATOM 725 HB3 ASP A 51 70.630 83.690 23.230 1.00 0.00 H +ATOM 726 HB2 ASP A 51 69.970 82.710 21.980 1.00 0.00 H +ATOM 727 CG ASP A 51 69.560 82.010 23.930 1.00 0.00 C +ATOM 728 OD1 ASP A 51 69.620 80.790 24.210 1.00 0.00 O +ATOM 729 OD2 ASP A 51 68.690 82.790 24.360 1.00 0.00 O +ATOM 730 C ASP A 51 72.410 82.380 21.390 1.00 0.00 C +ATOM 731 O ASP A 51 71.860 83.230 20.680 1.00 0.00 O +ATOM 732 N LYS A 52 73.610 81.840 21.130 1.00 0.00 N +ATOM 733 H LYS A 52 74.030 81.200 21.790 1.00 0.00 H +ATOM 734 CA LYS A 52 74.330 82.150 19.920 1.00 0.00 C +ATOM 735 HA LYS A 52 74.170 83.210 19.730 1.00 0.00 H +ATOM 736 CB LYS A 52 75.820 81.990 20.190 1.00 0.00 C +ATOM 737 HB3 LYS A 52 76.350 82.340 19.350 1.00 0.00 H +ATOM 738 HB2 LYS A 52 76.060 82.560 21.040 1.00 0.00 H +ATOM 739 CG LYS A 52 76.250 80.550 20.450 1.00 0.00 C +ATOM 740 HG3 LYS A 52 75.780 80.260 21.280 1.00 0.00 H +ATOM 741 HG2 LYS A 52 75.950 80.020 19.650 1.00 0.00 H +ATOM 742 CD LYS A 52 77.730 80.240 20.650 1.00 0.00 C +ATOM 743 HD3 LYS A 52 78.270 80.350 19.700 1.00 0.00 H +ATOM 744 HD2 LYS A 52 78.160 80.940 21.390 1.00 0.00 H +ATOM 745 CE LYS A 52 77.850 78.800 21.150 1.00 0.00 C +ATOM 746 HE3 LYS A 52 77.020 78.590 21.770 1.00 0.00 H +ATOM 747 HE2 LYS A 52 77.820 78.150 20.320 1.00 0.00 H +ATOM 748 NZ LYS A 52 79.080 78.530 21.920 1.00 0.00 N +ATOM 749 HZ1 LYS A 52 79.880 78.710 21.330 1.00 0.00 H +ATOM 750 HZ2 LYS A 52 79.110 79.130 22.730 1.00 0.00 H +ATOM 751 HZ3 LYS A 52 79.080 77.570 22.210 1.00 0.00 H +ATOM 752 C LYS A 52 73.910 81.440 18.640 1.00 0.00 C +ATOM 753 O LYS A 52 74.190 82.050 17.610 1.00 0.00 O +ATOM 754 N ALA A 53 73.490 80.170 18.630 1.00 0.00 N +ATOM 755 H ALA A 53 73.290 79.730 19.520 1.00 0.00 H +ATOM 756 CA ALA A 53 73.270 79.360 17.460 1.00 0.00 C +ATOM 757 HA ALA A 53 74.240 79.200 16.990 1.00 0.00 H +ATOM 758 CB ALA A 53 72.730 77.980 17.840 1.00 0.00 C +ATOM 759 HB1 ALA A 53 73.470 77.450 18.440 1.00 0.00 H +ATOM 760 HB2 ALA A 53 71.810 78.090 18.410 1.00 0.00 H +ATOM 761 HB3 ALA A 53 72.530 77.410 16.930 1.00 0.00 H +ATOM 762 C ALA A 53 72.360 79.990 16.410 1.00 0.00 C +ATOM 763 O ALA A 53 71.410 80.670 16.780 1.00 0.00 O +ATOM 764 N PRO A 54 72.610 79.760 15.120 1.00 0.00 N +ATOM 765 CD PRO A 54 73.830 79.170 14.580 1.00 0.00 C +ATOM 766 HD3 PRO A 54 74.720 79.700 14.980 1.00 0.00 H +ATOM 767 HD2 PRO A 54 73.900 78.100 14.880 1.00 0.00 H +ATOM 768 CG PRO A 54 73.760 79.300 13.070 1.00 0.00 C +ATOM 769 HG3 PRO A 54 74.450 80.120 12.690 1.00 0.00 H +ATOM 770 HG2 PRO A 54 74.070 78.340 12.550 1.00 0.00 H +ATOM 771 CB PRO A 54 72.300 79.640 12.780 1.00 0.00 C +ATOM 772 HB3 PRO A 54 72.220 80.370 11.940 1.00 0.00 H +ATOM 773 HB2 PRO A 54 71.730 78.710 12.490 1.00 0.00 H +ATOM 774 CA PRO A 54 71.740 80.230 14.070 1.00 0.00 C +ATOM 775 HA PRO A 54 71.810 81.320 14.010 1.00 0.00 H +ATOM 776 C PRO A 54 70.280 79.850 14.270 1.00 0.00 C +ATOM 777 O PRO A 54 69.400 80.630 13.900 1.00 0.00 O +ATOM 778 N GLU A 55 70.020 78.640 14.770 1.00 0.00 N +ATOM 779 H GLU A 55 70.800 78.000 14.860 1.00 0.00 H +ATOM 780 CA GLU A 55 68.750 78.100 15.200 1.00 0.00 C +ATOM 781 HA GLU A 55 68.060 78.080 14.360 1.00 0.00 H +ATOM 782 CB GLU A 55 68.990 76.670 15.680 1.00 0.00 C +ATOM 783 HB3 GLU A 55 69.770 76.690 16.400 1.00 0.00 H +ATOM 784 HB2 GLU A 55 68.100 76.310 16.120 1.00 0.00 H +ATOM 785 CG GLU A 55 69.390 75.730 14.550 1.00 0.00 C +ATOM 786 HG3 GLU A 55 68.890 74.790 14.680 1.00 0.00 H +ATOM 787 HG2 GLU A 55 69.060 76.150 13.610 1.00 0.00 H +ATOM 788 CD GLU A 55 70.890 75.490 14.490 1.00 0.00 C +ATOM 789 OE1 GLU A 55 71.330 74.330 14.530 1.00 0.00 O +ATOM 790 OE2 GLU A 55 71.700 76.450 14.470 1.00 0.00 O +ATOM 791 C GLU A 55 68.090 78.850 16.360 1.00 0.00 C +ATOM 792 O GLU A 55 66.880 79.000 16.390 1.00 0.00 O +ATOM 793 N GLU A 56 68.940 79.380 17.240 1.00 0.00 N +ATOM 794 H GLU A 56 69.940 79.260 17.100 1.00 0.00 H +ATOM 795 CA GLU A 56 68.520 80.130 18.410 1.00 0.00 C +ATOM 796 HA GLU A 56 67.620 79.650 18.800 1.00 0.00 H +ATOM 797 CB GLU A 56 69.570 80.120 19.520 1.00 0.00 C +ATOM 798 HB3 GLU A 56 70.610 80.190 19.090 1.00 0.00 H +ATOM 799 HB2 GLU A 56 69.420 80.990 20.210 1.00 0.00 H +ATOM 800 CG GLU A 56 69.380 78.790 20.250 1.00 0.00 C +ATOM 801 HG3 GLU A 56 68.610 78.920 20.910 1.00 0.00 H +ATOM 802 HG2 GLU A 56 69.110 78.100 19.550 1.00 0.00 H +ATOM 803 CD GLU A 56 70.550 78.220 21.030 1.00 0.00 C +ATOM 804 OE1 GLU A 56 71.680 78.730 20.840 1.00 0.00 O +ATOM 805 OE2 GLU A 56 70.450 77.290 21.850 1.00 0.00 O +ATOM 806 C GLU A 56 68.160 81.540 17.980 1.00 0.00 C +ATOM 807 O GLU A 56 67.120 82.050 18.370 1.00 0.00 O +ATOM 808 N ARG A 57 68.920 82.120 17.050 1.00 0.00 N +ATOM 809 H ARG A 57 69.790 81.690 16.760 1.00 0.00 H +ATOM 810 CA ARG A 57 68.540 83.370 16.430 1.00 0.00 C +ATOM 811 HA ARG A 57 68.320 84.080 17.220 1.00 0.00 H +ATOM 812 CB ARG A 57 69.690 83.940 15.610 1.00 0.00 C +ATOM 813 HB3 ARG A 57 69.840 83.320 14.760 1.00 0.00 H +ATOM 814 HB2 ARG A 57 69.440 84.920 15.300 1.00 0.00 H +ATOM 815 CG ARG A 57 71.000 84.000 16.390 1.00 0.00 C +ATOM 816 HG3 ARG A 57 71.230 83.010 16.770 1.00 0.00 H +ATOM 817 HG2 ARG A 57 71.800 84.330 15.740 1.00 0.00 H +ATOM 818 CD ARG A 57 70.870 84.970 17.560 1.00 0.00 C +ATOM 819 HD3 ARG A 57 70.570 85.900 17.180 1.00 0.00 H +ATOM 820 HD2 ARG A 57 70.120 84.610 18.200 1.00 0.00 H +ATOM 821 NE ARG A 57 72.090 85.170 18.340 1.00 0.00 N +ATOM 822 HE ARG A 57 72.130 84.680 19.230 1.00 0.00 H +ATOM 823 CZ ARG A 57 73.150 85.920 18.000 1.00 0.00 C +ATOM 824 NH1 ARG A 57 73.250 86.570 16.830 1.00 0.00 N +ATOM 825 HH11 ARG A 57 72.500 86.510 16.160 1.00 0.00 H +ATOM 826 HH12 ARG A 57 74.070 87.120 16.630 1.00 0.00 H +ATOM 827 NH2 ARG A 57 74.240 85.940 18.780 1.00 0.00 N +ATOM 828 HH21 ARG A 57 74.260 85.390 19.630 1.00 0.00 H +ATOM 829 HH22 ARG A 57 75.030 86.500 18.520 1.00 0.00 H +ATOM 830 C ARG A 57 67.290 83.240 15.570 1.00 0.00 C +ATOM 831 O ARG A 57 66.480 84.160 15.500 1.00 0.00 O +ATOM 832 N ALA A 58 67.080 82.130 14.850 1.00 0.00 N +ATOM 833 H ALA A 58 67.680 81.330 14.990 1.00 0.00 H +ATOM 834 CA ALA A 58 66.030 82.000 13.850 1.00 0.00 C +ATOM 835 HA ALA A 58 66.030 82.920 13.270 1.00 0.00 H +ATOM 836 CB ALA A 58 66.290 80.860 12.870 1.00 0.00 C +ATOM 837 HB1 ALA A 58 66.530 79.950 13.420 1.00 0.00 H +ATOM 838 HB2 ALA A 58 65.400 80.700 12.260 1.00 0.00 H +ATOM 839 HB3 ALA A 58 67.130 81.120 12.220 1.00 0.00 H +ATOM 840 C ALA A 58 64.680 81.910 14.540 1.00 0.00 C +ATOM 841 O ALA A 58 63.820 82.700 14.140 1.00 0.00 O +ATOM 842 N ARG A 59 64.450 80.970 15.450 1.00 0.00 N +ATOM 843 H ARG A 59 65.160 80.280 15.670 1.00 0.00 H +ATOM 844 CA ARG A 59 63.190 80.920 16.160 1.00 0.00 C +ATOM 845 HA ARG A 59 62.420 81.240 15.450 1.00 0.00 H +ATOM 846 CB ARG A 59 62.890 79.470 16.520 1.00 0.00 C +ATOM 847 HB3 ARG A 59 63.800 78.980 16.660 1.00 0.00 H +ATOM 848 HB2 ARG A 59 62.320 79.460 17.390 1.00 0.00 H +ATOM 849 CG ARG A 59 62.120 78.700 15.450 1.00 0.00 C +ATOM 850 HG3 ARG A 59 61.200 79.210 15.270 1.00 0.00 H +ATOM 851 HG2 ARG A 59 62.700 78.680 14.560 1.00 0.00 H +ATOM 852 CD ARG A 59 61.800 77.270 15.860 1.00 0.00 C +ATOM 853 HD3 ARG A 59 61.470 76.750 15.010 1.00 0.00 H +ATOM 854 HD2 ARG A 59 62.690 76.830 16.200 1.00 0.00 H +ATOM 855 NE ARG A 59 60.790 77.120 16.910 1.00 0.00 N +ATOM 856 HE ARG A 59 60.440 77.980 17.300 1.00 0.00 H +ATOM 857 CZ ARG A 59 60.290 75.980 17.400 1.00 0.00 C +ATOM 858 NH1 ARG A 59 60.540 74.800 16.810 1.00 0.00 N +ATOM 859 HH11 ARG A 59 61.120 74.770 15.980 1.00 0.00 H +ATOM 860 HH12 ARG A 59 60.160 73.950 17.190 1.00 0.00 H +ATOM 861 NH2 ARG A 59 59.460 75.960 18.450 1.00 0.00 N +ATOM 862 HH21 ARG A 59 59.200 76.830 18.900 1.00 0.00 H +ATOM 863 HH22 ARG A 59 59.100 75.090 18.800 1.00 0.00 H +ATOM 864 C ARG A 59 63.070 81.820 17.380 1.00 0.00 C +ATOM 865 O ARG A 59 61.960 81.910 17.900 1.00 0.00 O +ATOM 866 N GLY A 60 64.110 82.530 17.820 1.00 0.00 N +ATOM 867 H GLY A 60 65.010 82.350 17.400 1.00 0.00 H +ATOM 868 CA GLY A 60 64.100 83.560 18.840 1.00 0.00 C +ATOM 869 HA3 GLY A 60 65.040 84.100 18.820 1.00 0.00 H +ATOM 870 HA2 GLY A 60 63.290 84.260 18.630 1.00 0.00 H +ATOM 871 C GLY A 60 63.890 82.950 20.210 1.00 0.00 C +ATOM 872 O GLY A 60 63.360 83.630 21.090 1.00 0.00 O +ATOM 873 N ILE A 61 64.290 81.700 20.500 1.00 0.00 N +ATOM 874 H ILE A 61 64.620 81.130 19.730 1.00 0.00 H +ATOM 875 CA ILE A 61 64.320 81.060 21.800 1.00 0.00 C +ATOM 876 HA ILE A 61 64.270 81.840 22.560 1.00 0.00 H +ATOM 877 CB ILE A 61 63.150 80.110 22.010 1.00 0.00 C +ATOM 878 HB ILE A 61 63.340 79.550 22.920 1.00 0.00 H +ATOM 879 CG2 ILE A 61 61.840 80.880 22.220 1.00 0.00 C +ATOM 880 HG21 ILE A 61 61.090 80.210 22.660 1.00 0.00 H +ATOM 881 HG22 ILE A 61 62.010 81.720 22.890 1.00 0.00 H +ATOM 882 HG23 ILE A 61 61.480 81.240 21.260 1.00 0.00 H +ATOM 883 CG1 ILE A 61 62.970 79.120 20.870 1.00 0.00 C +ATOM 884 HG13 ILE A 61 62.660 79.640 19.970 1.00 0.00 H +ATOM 885 HG12 ILE A 61 63.920 78.600 20.680 1.00 0.00 H +ATOM 886 CD1 ILE A 61 61.900 78.100 21.260 1.00 0.00 C +ATOM 887 HD11 ILE A 61 62.170 77.640 22.210 1.00 0.00 H +ATOM 888 HD12 ILE A 61 60.940 78.600 21.360 1.00 0.00 H +ATOM 889 HD13 ILE A 61 61.840 77.330 20.490 1.00 0.00 H +ATOM 890 C ILE A 61 65.640 80.320 21.980 1.00 0.00 C +ATOM 891 O ILE A 61 66.330 80.010 21.010 1.00 0.00 O +ATOM 892 N THR A 62 65.880 79.820 23.190 1.00 0.00 N +ATOM 893 H THR A 62 65.320 80.130 23.970 1.00 0.00 H +ATOM 894 CA THR A 62 66.910 78.830 23.450 1.00 0.00 C +ATOM 895 HA THR A 62 67.840 79.150 22.990 1.00 0.00 H +ATOM 896 CB THR A 62 67.100 78.710 24.960 1.00 0.00 C +ATOM 897 HB THR A 62 66.130 78.470 25.410 1.00 0.00 H +ATOM 898 CG2 THR A 62 68.120 77.670 25.410 1.00 0.00 C +ATOM 899 HG21 THR A 62 69.060 77.840 24.900 1.00 0.00 H +ATOM 900 HG22 THR A 62 68.270 77.740 26.490 1.00 0.00 H +ATOM 901 HG23 THR A 62 67.750 76.670 25.160 1.00 0.00 H +ATOM 902 OG1 THR A 62 67.510 79.970 25.440 1.00 0.00 O +ATOM 903 HG1 THR A 62 68.250 80.270 24.910 1.00 0.00 H +ATOM 904 C THR A 62 66.500 77.470 22.920 1.00 0.00 C +ATOM 905 O THR A 62 65.330 77.100 22.960 1.00 0.00 O +ATOM 906 N ILE A 63 67.470 76.710 22.400 1.00 0.00 N +ATOM 907 H ILE A 63 68.420 77.070 22.380 1.00 0.00 H +ATOM 908 CA ILE A 63 67.260 75.390 21.840 1.00 0.00 C +ATOM 909 HA ILE A 63 66.250 75.070 22.080 1.00 0.00 H +ATOM 910 CB ILE A 63 67.380 75.540 20.330 1.00 0.00 C +ATOM 911 HB ILE A 63 68.210 76.200 20.100 1.00 0.00 H +ATOM 912 CG2 ILE A 63 67.590 74.190 19.650 1.00 0.00 C +ATOM 913 HG21 ILE A 63 66.770 73.520 19.910 1.00 0.00 H +ATOM 914 HG22 ILE A 63 67.620 74.330 18.570 1.00 0.00 H +ATOM 915 HG23 ILE A 63 68.530 73.760 20.000 1.00 0.00 H +ATOM 916 CG1 ILE A 63 66.090 76.150 19.770 1.00 0.00 C +ATOM 917 HG13 ILE A 63 65.340 75.420 19.830 1.00 0.00 H +ATOM 918 HG12 ILE A 63 65.850 76.980 20.350 1.00 0.00 H +ATOM 919 CD1 ILE A 63 66.200 76.590 18.310 1.00 0.00 C +ATOM 920 HD11 ILE A 63 65.490 77.400 18.120 1.00 0.00 H +ATOM 921 HD12 ILE A 63 67.210 76.950 18.120 1.00 0.00 H +ATOM 922 HD13 ILE A 63 65.980 75.750 17.650 1.00 0.00 H +ATOM 923 C ILE A 63 68.240 74.450 22.540 1.00 0.00 C +ATOM 924 O ILE A 63 67.860 73.460 23.170 1.00 0.00 O +ATOM 925 N ASN A 64 69.530 74.750 22.430 1.00 0.00 N +ATOM 926 H ASN A 64 69.810 75.590 21.940 1.00 0.00 H +ATOM 927 CA ASN A 64 70.580 73.930 22.990 1.00 0.00 C +ATOM 928 HA ASN A 64 70.350 72.870 22.910 1.00 0.00 H +ATOM 929 CB ASN A 64 71.900 74.270 22.290 1.00 0.00 C +ATOM 930 HB3 ASN A 64 72.130 75.270 22.510 1.00 0.00 H +ATOM 931 HB2 ASN A 64 72.650 73.650 22.690 1.00 0.00 H +ATOM 932 CG ASN A 64 71.890 74.100 20.780 1.00 0.00 C +ATOM 933 OD1 ASN A 64 72.370 73.060 20.340 1.00 0.00 O +ATOM 934 ND2 ASN A 64 71.370 75.050 20.000 1.00 0.00 N +ATOM 935 HD21 ASN A 64 70.980 75.890 20.420 1.00 0.00 H +ATOM 936 HD22 ASN A 64 71.360 74.940 19.000 1.00 0.00 H +ATOM 937 C ASN A 64 70.700 74.360 24.450 1.00 0.00 C +ATOM 938 O ASN A 64 70.470 75.530 24.750 1.00 0.00 O +ATOM 939 N THR A 65 71.100 73.430 25.330 1.00 0.00 N +ATOM 940 H THR A 65 70.990 72.450 25.120 1.00 0.00 H +ATOM 941 CA THR A 65 71.680 73.800 26.600 1.00 0.00 C +ATOM 942 HA THR A 65 71.020 74.530 27.080 1.00 0.00 H +ATOM 943 CB THR A 65 71.890 72.630 27.560 1.00 0.00 C +ATOM 944 HB THR A 65 72.430 72.980 28.440 1.00 0.00 H +ATOM 945 CG2 THR A 65 70.540 72.060 27.980 1.00 0.00 C +ATOM 946 HG21 THR A 65 70.010 72.790 28.590 1.00 0.00 H +ATOM 947 HG22 THR A 65 69.960 71.810 27.100 1.00 0.00 H +ATOM 948 HG23 THR A 65 70.710 71.150 28.570 1.00 0.00 H +ATOM 949 OG1 THR A 65 72.630 71.620 26.910 1.00 0.00 O +ATOM 950 HG1 THR A 65 73.530 71.940 26.770 1.00 0.00 H +ATOM 951 C THR A 65 73.040 74.460 26.390 1.00 0.00 C +ATOM 952 O THR A 65 73.870 74.090 25.560 1.00 0.00 O +ATOM 953 N ALA A 66 73.280 75.440 27.260 1.00 0.00 N +ATOM 954 H ALA A 66 72.580 75.710 27.940 1.00 0.00 H +ATOM 955 CA ALA A 66 74.550 76.130 27.250 1.00 0.00 C +ATOM 956 HA ALA A 66 75.170 75.740 26.440 1.00 0.00 H +ATOM 957 CB ALA A 66 74.290 77.620 27.010 1.00 0.00 C +ATOM 958 HB1 ALA A 66 73.860 77.760 26.020 1.00 0.00 H +ATOM 959 HB2 ALA A 66 73.600 77.990 27.770 1.00 0.00 H +ATOM 960 HB3 ALA A 66 75.230 78.170 27.080 1.00 0.00 H +ATOM 961 C ALA A 66 75.270 75.930 28.580 1.00 0.00 C +ATOM 962 O ALA A 66 74.540 75.850 29.570 1.00 0.00 O +ATOM 963 N HIS A 67 76.570 76.150 28.710 1.00 0.00 N +ATOM 964 H HIS A 67 77.130 76.370 27.890 1.00 0.00 H +ATOM 965 CA HIS A 67 77.250 76.100 29.990 1.00 0.00 C +ATOM 966 HA HIS A 67 76.530 76.000 30.800 1.00 0.00 H +ATOM 967 CB HIS A 67 78.110 74.840 29.880 1.00 0.00 C +ATOM 968 HB3 HIS A 67 78.650 74.920 29.030 1.00 0.00 H +ATOM 969 HB2 HIS A 67 78.760 74.860 30.650 1.00 0.00 H +ATOM 970 CG HIS A 67 77.470 73.480 29.880 1.00 0.00 C +ATOM 971 ND1 HIS A 67 76.430 72.970 29.100 1.00 0.00 N +ATOM 972 CE1 HIS A 67 76.270 71.670 29.360 1.00 0.00 C +ATOM 973 HE1 HIS A 67 75.470 71.050 28.960 1.00 0.00 H +ATOM 974 NE2 HIS A 67 77.250 71.250 30.180 1.00 0.00 N +ATOM 975 HE2 HIS A 67 77.400 70.310 30.500 1.00 0.00 H +ATOM 976 CD2 HIS A 67 77.990 72.370 30.490 1.00 0.00 C +ATOM 977 HD2 HIS A 67 78.860 72.370 31.120 1.00 0.00 H +ATOM 978 C HIS A 67 78.100 77.350 30.180 1.00 0.00 C +ATOM 979 O HIS A 67 79.230 77.440 29.720 1.00 0.00 O +ATOM 980 N VAL A 68 77.600 78.340 30.930 1.00 0.00 N +ATOM 981 H VAL A 68 76.600 78.400 31.090 1.00 0.00 H +ATOM 982 CA VAL A 68 78.470 79.330 31.530 1.00 0.00 C +ATOM 983 HA VAL A 68 79.230 79.560 30.780 1.00 0.00 H +ATOM 984 CB VAL A 68 77.720 80.630 31.810 1.00 0.00 C +ATOM 985 HB VAL A 68 78.490 81.360 32.070 1.00 0.00 H +ATOM 986 CG1 VAL A 68 76.990 81.220 30.610 1.00 0.00 C +ATOM 987 HG11 VAL A 68 76.720 82.260 30.820 1.00 0.00 H +ATOM 988 HG12 VAL A 68 77.630 81.180 29.730 1.00 0.00 H +ATOM 989 HG13 VAL A 68 76.080 80.650 30.420 1.00 0.00 H +ATOM 990 CG2 VAL A 68 76.770 80.590 33.000 1.00 0.00 C +ATOM 991 HG21 VAL A 68 76.250 81.550 33.090 1.00 0.00 H +ATOM 992 HG22 VAL A 68 76.030 79.800 32.850 1.00 0.00 H +ATOM 993 HG23 VAL A 68 77.330 80.400 33.910 1.00 0.00 H +ATOM 994 C VAL A 68 79.210 78.850 32.770 1.00 0.00 C +ATOM 995 O VAL A 68 78.840 77.860 33.380 1.00 0.00 O +ATOM 996 N GLU A 69 80.160 79.680 33.210 1.00 0.00 N +ATOM 997 H GLU A 69 80.310 80.550 32.710 1.00 0.00 H +ATOM 998 CA GLU A 69 81.010 79.450 34.360 1.00 0.00 C +ATOM 999 HA GLU A 69 80.550 78.720 35.030 1.00 0.00 H +ATOM 1000 CB GLU A 69 82.360 78.940 33.860 1.00 0.00 C +ATOM 1001 HB3 GLU A 69 82.210 78.010 33.370 1.00 0.00 H +ATOM 1002 HB2 GLU A 69 82.770 79.650 33.180 1.00 0.00 H +ATOM 1003 CG GLU A 69 83.350 78.730 35.000 1.00 0.00 C +ATOM 1004 HG3 GLU A 69 83.210 79.500 35.680 1.00 0.00 H +ATOM 1005 HG2 GLU A 69 83.130 77.830 35.450 1.00 0.00 H +ATOM 1006 CD GLU A 69 84.830 78.710 34.620 1.00 0.00 C +ATOM 1007 OE1 GLU A 69 85.220 79.630 33.870 1.00 0.00 O +ATOM 1008 OE2 GLU A 69 85.590 77.790 34.990 1.00 0.00 O +ATOM 1009 C GLU A 69 81.140 80.800 35.050 1.00 0.00 C +ATOM 1010 O GLU A 69 81.350 81.870 34.490 1.00 0.00 O +ATOM 1011 N TYR A 70 80.870 80.800 36.360 1.00 0.00 N +ATOM 1012 H TYR A 70 80.510 79.940 36.740 1.00 0.00 H +ATOM 1013 CA TYR A 70 81.000 81.860 37.340 1.00 0.00 C +ATOM 1014 HA TYR A 70 81.820 82.500 37.010 1.00 0.00 H +ATOM 1015 CB TYR A 70 79.760 82.740 37.410 1.00 0.00 C +ATOM 1016 HB3 TYR A 70 79.950 83.530 38.060 1.00 0.00 H +ATOM 1017 HB2 TYR A 70 79.620 83.180 36.470 1.00 0.00 H +ATOM 1018 CG TYR A 70 78.450 82.100 37.820 1.00 0.00 C +ATOM 1019 CD1 TYR A 70 78.130 81.820 39.150 1.00 0.00 C +ATOM 1020 HD1 TYR A 70 78.830 82.080 39.930 1.00 0.00 H +ATOM 1021 CE1 TYR A 70 76.920 81.210 39.480 1.00 0.00 C +ATOM 1022 HE1 TYR A 70 76.690 80.980 40.520 1.00 0.00 H +ATOM 1023 CZ TYR A 70 75.990 80.880 38.480 1.00 0.00 C +ATOM 1024 OH TYR A 70 74.830 80.260 38.850 1.00 0.00 O +ATOM 1025 HH TYR A 70 74.260 80.050 38.110 1.00 0.00 H +ATOM 1026 CE2 TYR A 70 76.370 81.080 37.130 1.00 0.00 C +ATOM 1027 HE2 TYR A 70 75.690 80.790 36.340 1.00 0.00 H +ATOM 1028 CD2 TYR A 70 77.600 81.650 36.800 1.00 0.00 C +ATOM 1029 HD2 TYR A 70 77.890 81.750 35.760 1.00 0.00 H +ATOM 1030 C TYR A 70 81.430 81.240 38.660 1.00 0.00 C +ATOM 1031 O TYR A 70 81.560 80.030 38.830 1.00 0.00 O +ATOM 1032 N GLU A 71 81.770 82.060 39.650 1.00 0.00 N +ATOM 1033 H GLU A 71 81.810 83.050 39.480 1.00 0.00 H +ATOM 1034 CA GLU A 71 82.100 81.610 40.990 1.00 0.00 C +ATOM 1035 HA GLU A 71 81.430 80.780 41.230 1.00 0.00 H +ATOM 1036 CB GLU A 71 83.530 81.060 41.050 1.00 0.00 C +ATOM 1037 HB3 GLU A 71 83.700 80.730 42.010 1.00 0.00 H +ATOM 1038 HB2 GLU A 71 83.590 80.290 40.360 1.00 0.00 H +ATOM 1039 CG GLU A 71 84.630 82.070 40.710 1.00 0.00 C +ATOM 1040 HG3 GLU A 71 84.550 82.360 39.660 1.00 0.00 H +ATOM 1041 HG2 GLU A 71 84.500 82.970 41.310 1.00 0.00 H +ATOM 1042 CD GLU A 71 86.000 81.460 40.980 1.00 0.00 C +ATOM 1043 OE1 GLU A 71 86.400 80.780 40.010 1.00 0.00 O +ATOM 1044 OE2 GLU A 71 86.550 81.620 42.090 1.00 0.00 O +ATOM 1045 C GLU A 71 81.840 82.700 42.020 1.00 0.00 C +ATOM 1046 O GLU A 71 81.900 83.900 41.750 1.00 0.00 O +ATOM 1047 N THR A 72 81.510 82.320 43.250 1.00 0.00 N +ATOM 1048 H THR A 72 81.340 81.330 43.380 1.00 0.00 H +ATOM 1049 CA THR A 72 81.370 83.090 44.470 1.00 0.00 C +ATOM 1050 HA THR A 72 81.380 84.150 44.190 1.00 0.00 H +ATOM 1051 CB THR A 72 80.050 82.840 45.200 1.00 0.00 C +ATOM 1052 HB THR A 72 79.980 83.520 46.040 1.00 0.00 H +ATOM 1053 CG2 THR A 72 78.760 82.940 44.390 1.00 0.00 C +ATOM 1054 HG21 THR A 72 78.590 83.980 44.100 1.00 0.00 H +ATOM 1055 HG22 THR A 72 78.830 82.320 43.500 1.00 0.00 H +ATOM 1056 HG23 THR A 72 77.920 82.600 45.000 1.00 0.00 H +ATOM 1057 OG1 THR A 72 80.090 81.520 45.700 1.00 0.00 O +ATOM 1058 HG1 THR A 72 79.240 81.320 46.100 1.00 0.00 H +ATOM 1059 C THR A 72 82.580 82.830 45.340 1.00 0.00 C +ATOM 1060 O THR A 72 83.230 81.800 45.170 1.00 0.00 O +ATOM 1061 N ALA A 73 82.830 83.600 46.400 1.00 0.00 N +ATOM 1062 H ALA A 73 82.240 84.410 46.520 1.00 0.00 H +ATOM 1063 CA ALA A 73 83.840 83.440 47.430 1.00 0.00 C +ATOM 1064 HA ALA A 73 84.820 83.610 46.990 1.00 0.00 H +ATOM 1065 CB ALA A 73 83.660 84.420 48.590 1.00 0.00 C +ATOM 1066 HB1 ALA A 73 82.720 84.200 49.110 1.00 0.00 H +ATOM 1067 HB2 ALA A 73 84.490 84.320 49.280 1.00 0.00 H +ATOM 1068 HB3 ALA A 73 83.620 85.440 48.210 1.00 0.00 H +ATOM 1069 C ALA A 73 83.780 82.010 47.950 1.00 0.00 C +ATOM 1070 O ALA A 73 84.790 81.350 48.180 1.00 0.00 O +ATOM 1071 N LYS A 74 82.580 81.440 48.060 1.00 0.00 N +ATOM 1072 H LYS A 74 81.770 82.000 47.840 1.00 0.00 H +ATOM 1073 CA LYS A 74 82.310 80.070 48.460 1.00 0.00 C +ATOM 1074 HA LYS A 74 82.920 79.920 49.350 1.00 0.00 H +ATOM 1075 CB LYS A 74 80.880 79.810 48.950 1.00 0.00 C +ATOM 1076 HB3 LYS A 74 80.310 80.530 48.570 1.00 0.00 H +ATOM 1077 HB2 LYS A 74 80.630 78.910 48.600 1.00 0.00 H +ATOM 1078 CG LYS A 74 80.620 79.780 50.450 1.00 0.00 C +ATOM 1079 HG3 LYS A 74 79.610 79.530 50.590 1.00 0.00 H +ATOM 1080 HG2 LYS A 74 81.240 79.060 50.870 1.00 0.00 H +ATOM 1081 CD LYS A 74 80.880 81.100 51.170 1.00 0.00 C +ATOM 1082 HD3 LYS A 74 81.120 80.900 52.210 1.00 0.00 H +ATOM 1083 HD2 LYS A 74 81.720 81.600 50.690 1.00 0.00 H +ATOM 1084 CE LYS A 74 79.650 81.990 51.080 1.00 0.00 C +ATOM 1085 HE3 LYS A 74 79.940 82.960 51.350 1.00 0.00 H +ATOM 1086 HE2 LYS A 74 79.320 81.990 50.090 1.00 0.00 H +ATOM 1087 NZ LYS A 74 78.520 81.600 51.940 1.00 0.00 N +ATOM 1088 HZ1 LYS A 74 78.770 81.740 52.910 1.00 0.00 H +ATOM 1089 HZ2 LYS A 74 77.720 82.170 51.720 1.00 0.00 H +ATOM 1090 HZ3 LYS A 74 78.300 80.630 51.780 1.00 0.00 H +ATOM 1091 C LYS A 74 82.820 79.040 47.460 1.00 0.00 C +ATOM 1092 O LYS A 74 83.760 78.330 47.800 1.00 0.00 O +ATOM 1093 N ARG A 75 82.260 78.920 46.260 1.00 0.00 N +ATOM 1094 H ARG A 75 81.710 79.710 45.930 1.00 0.00 H +ATOM 1095 CA ARG A 75 82.330 77.810 45.330 1.00 0.00 C +ATOM 1096 HA ARG A 75 83.210 77.230 45.600 1.00 0.00 H +ATOM 1097 CB ARG A 75 81.130 76.860 45.400 1.00 0.00 C +ATOM 1098 HB3 ARG A 75 80.250 77.430 45.310 1.00 0.00 H +ATOM 1099 HB2 ARG A 75 81.210 76.170 44.600 1.00 0.00 H +ATOM 1100 CG ARG A 75 81.070 76.080 46.710 1.00 0.00 C +ATOM 1101 HG3 ARG A 75 81.870 75.470 46.720 1.00 0.00 H +ATOM 1102 HG2 ARG A 75 81.110 76.760 47.450 1.00 0.00 H +ATOM 1103 CD ARG A 75 79.840 75.210 46.970 1.00 0.00 C +ATOM 1104 HD3 ARG A 75 79.890 74.380 46.330 1.00 0.00 H +ATOM 1105 HD2 ARG A 75 79.880 74.880 47.960 1.00 0.00 H +ATOM 1106 NE ARG A 75 78.550 75.870 46.760 1.00 0.00 N +ATOM 1107 HE ARG A 75 78.480 76.700 46.200 1.00 0.00 H +ATOM 1108 CZ ARG A 75 77.480 75.310 47.340 1.00 0.00 C +ATOM 1109 NH1 ARG A 75 77.470 74.110 47.920 1.00 0.00 N +ATOM 1110 HH11 ARG A 75 78.310 73.550 47.950 1.00 0.00 H +ATOM 1111 HH12 ARG A 75 76.620 73.750 48.340 1.00 0.00 H +ATOM 1112 NH2 ARG A 75 76.280 75.890 47.240 1.00 0.00 N +ATOM 1113 HH21 ARG A 75 76.180 76.760 46.730 1.00 0.00 H +ATOM 1114 HH22 ARG A 75 75.470 75.470 47.680 1.00 0.00 H +ATOM 1115 C ARG A 75 82.540 78.290 43.900 1.00 0.00 C +ATOM 1116 O ARG A 75 82.270 79.440 43.570 1.00 0.00 O +ATOM 1117 N HIS A 76 82.890 77.350 43.010 1.00 0.00 N +ATOM 1118 H HIS A 76 83.210 76.470 43.380 1.00 0.00 H +ATOM 1119 CA HIS A 76 82.860 77.440 41.570 1.00 0.00 C +ATOM 1120 HA HIS A 76 82.800 78.480 41.270 1.00 0.00 H +ATOM 1121 CB HIS A 76 84.200 76.860 41.110 1.00 0.00 C +ATOM 1122 HB3 HIS A 76 85.010 77.460 41.520 1.00 0.00 H +ATOM 1123 HB2 HIS A 76 84.330 75.870 41.530 1.00 0.00 H +ATOM 1124 CG HIS A 76 84.330 76.800 39.610 1.00 0.00 C +ATOM 1125 ND1 HIS A 76 83.790 75.770 38.840 1.00 0.00 N +ATOM 1126 CE1 HIS A 76 84.160 76.080 37.590 1.00 0.00 C +ATOM 1127 HE1 HIS A 76 83.900 75.460 36.750 1.00 0.00 H +ATOM 1128 NE2 HIS A 76 84.860 77.220 37.470 1.00 0.00 N +ATOM 1129 HE2 HIS A 76 85.200 77.650 36.630 1.00 0.00 H +ATOM 1130 CD2 HIS A 76 85.020 77.640 38.780 1.00 0.00 C +ATOM 1131 HD2 HIS A 76 85.590 78.500 39.090 1.00 0.00 H +ATOM 1132 C HIS A 76 81.650 76.700 41.020 1.00 0.00 C +ATOM 1133 O HIS A 76 81.120 75.760 41.610 1.00 0.00 O +ATOM 1134 N TYR A 77 81.080 77.250 39.940 1.00 0.00 N +ATOM 1135 H TYR A 77 81.550 78.030 39.500 1.00 0.00 H +ATOM 1136 CA TYR A 77 79.840 76.820 39.330 1.00 0.00 C +ATOM 1137 HA TYR A 77 79.540 75.880 39.790 1.00 0.00 H +ATOM 1138 CB TYR A 77 78.740 77.850 39.590 1.00 0.00 C +ATOM 1139 HB3 TYR A 77 79.010 78.810 39.140 1.00 0.00 H +ATOM 1140 HB2 TYR A 77 77.820 77.550 39.070 1.00 0.00 H +ATOM 1141 CG TYR A 77 78.450 78.050 41.060 1.00 0.00 C +ATOM 1142 CD1 TYR A 77 77.700 77.000 41.620 1.00 0.00 C +ATOM 1143 HD1 TYR A 77 77.380 76.160 41.020 1.00 0.00 H +ATOM 1144 CE1 TYR A 77 77.400 77.100 42.980 1.00 0.00 C +ATOM 1145 HE1 TYR A 77 76.820 76.300 43.420 1.00 0.00 H +ATOM 1146 CZ TYR A 77 77.790 78.160 43.820 1.00 0.00 C +ATOM 1147 OH TYR A 77 77.390 78.140 45.120 1.00 0.00 O +ATOM 1148 HH TYR A 77 77.570 78.970 45.580 1.00 0.00 H +ATOM 1149 CE2 TYR A 77 78.510 79.210 43.210 1.00 0.00 C +ATOM 1150 HE2 TYR A 77 78.810 80.070 43.800 1.00 0.00 H +ATOM 1151 CD2 TYR A 77 78.820 79.140 41.850 1.00 0.00 C +ATOM 1152 HD2 TYR A 77 79.360 79.960 41.390 1.00 0.00 H +ATOM 1153 C TYR A 77 79.950 76.600 37.830 1.00 0.00 C +ATOM 1154 O TYR A 77 80.210 77.500 37.030 1.00 0.00 O +ATOM 1155 N SER A 78 79.660 75.360 37.420 1.00 0.00 N +ATOM 1156 H SER A 78 79.750 74.570 38.050 1.00 0.00 H +ATOM 1157 CA SER A 78 79.210 75.120 36.060 1.00 0.00 C +ATOM 1158 HA SER A 78 79.680 75.820 35.360 1.00 0.00 H +ATOM 1159 CB SER A 78 79.510 73.680 35.670 1.00 0.00 C +ATOM 1160 HB3 SER A 78 79.060 73.030 36.390 1.00 0.00 H +ATOM 1161 HB2 SER A 78 79.100 73.490 34.710 1.00 0.00 H +ATOM 1162 OG SER A 78 80.900 73.410 35.640 1.00 0.00 O +ATOM 1163 HG SER A 78 81.050 72.530 35.970 1.00 0.00 H +ATOM 1164 C SER A 78 77.700 75.290 36.080 1.00 0.00 C +ATOM 1165 O SER A 78 76.900 74.590 36.700 1.00 0.00 O +ATOM 1166 N HIS A 79 77.260 76.310 35.350 1.00 0.00 N +ATOM 1167 H HIS A 79 77.930 76.940 34.920 1.00 0.00 H +ATOM 1168 CA HIS A 79 75.850 76.590 35.120 1.00 0.00 C +ATOM 1169 HA HIS A 79 75.280 76.040 35.870 1.00 0.00 H +ATOM 1170 CB HIS A 79 75.690 78.080 35.400 1.00 0.00 C +ATOM 1171 HB3 HIS A 79 76.140 78.310 36.370 1.00 0.00 H +ATOM 1172 HB2 HIS A 79 76.260 78.650 34.670 1.00 0.00 H +ATOM 1173 CG HIS A 79 74.260 78.540 35.390 1.00 0.00 C +ATOM 1174 ND1 HIS A 79 73.480 78.790 36.520 1.00 0.00 N +ATOM 1175 CE1 HIS A 79 72.270 79.040 36.010 1.00 0.00 C +ATOM 1176 HE1 HIS A 79 71.400 79.260 36.610 1.00 0.00 H +ATOM 1177 NE2 HIS A 79 72.250 79.000 34.670 1.00 0.00 N +ATOM 1178 HE2 HIS A 79 71.450 79.170 34.080 1.00 0.00 H +ATOM 1179 CD2 HIS A 79 73.530 78.690 34.250 1.00 0.00 C +ATOM 1180 HD2 HIS A 79 73.870 78.580 33.230 1.00 0.00 H +ATOM 1181 C HIS A 79 75.360 76.150 33.750 1.00 0.00 C +ATOM 1182 O HIS A 79 75.890 76.600 32.740 1.00 0.00 O +ATOM 1183 N VAL A 80 74.390 75.230 33.750 1.00 0.00 N +ATOM 1184 H VAL A 80 74.070 74.880 34.650 1.00 0.00 H +ATOM 1185 CA VAL A 80 73.730 74.650 32.590 1.00 0.00 C +ATOM 1186 HA VAL A 80 74.390 74.820 31.740 1.00 0.00 H +ATOM 1187 CB VAL A 80 73.540 73.140 32.720 1.00 0.00 C +ATOM 1188 HB VAL A 80 73.000 72.940 33.650 1.00 0.00 H +ATOM 1189 CG1 VAL A 80 72.820 72.430 31.580 1.00 0.00 C +ATOM 1190 HG11 VAL A 80 73.410 72.510 30.670 1.00 0.00 H +ATOM 1191 HG12 VAL A 80 72.680 71.380 31.830 1.00 0.00 H +ATOM 1192 HG13 VAL A 80 71.840 72.900 31.410 1.00 0.00 H +ATOM 1193 CG2 VAL A 80 74.930 72.520 32.810 1.00 0.00 C +ATOM 1194 HG21 VAL A 80 75.550 72.910 32.010 1.00 0.00 H +ATOM 1195 HG22 VAL A 80 75.370 72.770 33.770 1.00 0.00 H +ATOM 1196 HG23 VAL A 80 74.840 71.440 32.720 1.00 0.00 H +ATOM 1197 C VAL A 80 72.440 75.400 32.320 1.00 0.00 C +ATOM 1198 O VAL A 80 71.450 75.200 33.020 1.00 0.00 O +ATOM 1199 N ASP A 81 72.360 76.300 31.330 1.00 0.00 N +ATOM 1200 H ASP A 81 73.200 76.530 30.830 1.00 0.00 H +ATOM 1201 CA ASP A 81 71.150 76.980 30.900 1.00 0.00 C +ATOM 1202 HA ASP A 81 70.600 77.280 31.790 1.00 0.00 H +ATOM 1203 CB ASP A 81 71.550 78.260 30.160 1.00 0.00 C +ATOM 1204 HB3 ASP A 81 72.370 78.710 30.670 1.00 0.00 H +ATOM 1205 HB2 ASP A 81 71.870 77.990 29.170 1.00 0.00 H +ATOM 1206 CG ASP A 81 70.420 79.270 30.050 1.00 0.00 C +ATOM 1207 OD1 ASP A 81 69.840 79.620 31.100 1.00 0.00 O +ATOM 1208 OD2 ASP A 81 70.200 79.830 28.950 1.00 0.00 O +ATOM 1209 C ASP A 81 70.250 76.070 30.080 1.00 0.00 C +ATOM 1210 O ASP A 81 70.690 75.610 29.030 1.00 0.00 O +ATOM 1211 N CYS A 82 69.080 75.640 30.560 1.00 0.00 N +ATOM 1212 H CYS A 82 68.820 75.860 31.510 1.00 0.00 H +ATOM 1213 CA CYS A 82 68.150 74.880 29.760 1.00 0.00 C +ATOM 1214 HA CYS A 82 68.740 74.220 29.120 1.00 0.00 H +ATOM 1215 CB CYS A 82 67.310 73.970 30.670 1.00 0.00 C +ATOM 1216 HB3 CYS A 82 66.920 74.550 31.540 1.00 0.00 H +ATOM 1217 HB2 CYS A 82 66.460 73.540 30.110 1.00 0.00 H +ATOM 1218 SG CYS A 82 68.440 72.670 31.220 1.00 0.00 S +ATOM 1219 HG CYS A 82 69.550 73.420 31.170 1.00 0.00 H +ATOM 1220 C CYS A 82 67.280 75.730 28.850 1.00 0.00 C +ATOM 1221 O CYS A 82 66.840 76.850 29.120 1.00 0.00 O +ATOM 1222 N PRO A 83 66.820 75.130 27.750 1.00 0.00 N +ATOM 1223 CD PRO A 83 67.210 73.870 27.160 1.00 0.00 C +ATOM 1224 HD3 PRO A 83 68.230 73.940 26.650 1.00 0.00 H +ATOM 1225 HD2 PRO A 83 67.290 73.040 27.940 1.00 0.00 H +ATOM 1226 CG PRO A 83 66.110 73.570 26.140 1.00 0.00 C +ATOM 1227 HG3 PRO A 83 66.520 73.030 25.240 1.00 0.00 H +ATOM 1228 HG2 PRO A 83 65.300 72.930 26.600 1.00 0.00 H +ATOM 1229 CB PRO A 83 65.560 74.940 25.750 1.00 0.00 C +ATOM 1230 HB3 PRO A 83 66.170 75.420 24.890 1.00 0.00 H +ATOM 1231 HB2 PRO A 83 64.470 74.880 25.390 1.00 0.00 H +ATOM 1232 CA PRO A 83 65.690 75.710 27.060 1.00 0.00 C +ATOM 1233 HA PRO A 83 65.890 76.770 26.850 1.00 0.00 H +ATOM 1234 C PRO A 83 64.440 75.580 27.910 1.00 0.00 C +ATOM 1235 O PRO A 83 64.370 74.790 28.850 1.00 0.00 O +ATOM 1236 N GLY A 84 63.410 76.330 27.530 1.00 0.00 N +ATOM 1237 H GLY A 84 63.500 76.930 26.720 1.00 0.00 H +ATOM 1238 CA GLY A 84 62.150 76.340 28.240 1.00 0.00 C +ATOM 1239 HA3 GLY A 84 62.240 75.750 29.160 1.00 0.00 H +ATOM 1240 HA2 GLY A 84 61.880 77.360 28.510 1.00 0.00 H +ATOM 1241 C GLY A 84 61.060 75.740 27.360 1.00 0.00 C +ATOM 1242 O GLY A 84 60.150 75.110 27.880 1.00 0.00 O +ATOM 1243 N HIS A 85 61.180 75.990 26.050 1.00 0.00 N +ATOM 1244 H HIS A 85 62.000 76.460 25.690 1.00 0.00 H +ATOM 1245 CA HIS A 85 60.150 75.590 25.100 1.00 0.00 C +ATOM 1246 HA HIS A 85 59.200 75.960 25.490 1.00 0.00 H +ATOM 1247 CB HIS A 85 60.350 76.230 23.730 1.00 0.00 C +ATOM 1248 HB3 HIS A 85 60.510 77.260 23.870 1.00 0.00 H +ATOM 1249 HB2 HIS A 85 61.220 75.840 23.300 1.00 0.00 H +ATOM 1250 CG HIS A 85 59.220 76.070 22.740 1.00 0.00 C +ATOM 1251 ND1 HIS A 85 58.810 74.970 21.990 1.00 0.00 N +ATOM 1252 CE1 HIS A 85 57.670 75.290 21.380 1.00 0.00 C +ATOM 1253 HE1 HIS A 85 57.050 74.610 20.820 1.00 0.00 H +ATOM 1254 NE2 HIS A 85 57.440 76.600 21.570 1.00 0.00 N +ATOM 1255 HE2 HIS A 85 56.680 77.120 21.150 1.00 0.00 H +ATOM 1256 CD2 HIS A 85 58.380 77.110 22.440 1.00 0.00 C +ATOM 1257 HD2 HIS A 85 58.450 78.120 22.800 1.00 0.00 H +ATOM 1258 C HIS A 85 60.040 74.080 25.030 1.00 0.00 C +ATOM 1259 O HIS A 85 61.030 73.360 25.030 1.00 0.00 O +ATOM 1260 N ALA A 86 58.770 73.650 24.930 1.00 0.00 N +ATOM 1261 H ALA A 86 58.060 74.370 24.890 1.00 0.00 H +ATOM 1262 CA ALA A 86 58.270 72.300 24.850 1.00 0.00 C +ATOM 1263 HA ALA A 86 58.490 71.790 25.790 1.00 0.00 H +ATOM 1264 CB ALA A 86 56.770 72.530 24.760 1.00 0.00 C +ATOM 1265 HB1 ALA A 86 56.580 73.450 24.200 1.00 0.00 H +ATOM 1266 HB2 ALA A 86 56.300 71.690 24.250 1.00 0.00 H +ATOM 1267 HB3 ALA A 86 56.360 72.630 25.760 1.00 0.00 H +ATOM 1268 C ALA A 86 58.830 71.460 23.710 1.00 0.00 C +ATOM 1269 O ALA A 86 59.050 70.260 23.880 1.00 0.00 O +ATOM 1270 N ASP A 87 59.220 71.980 22.550 1.00 0.00 N +ATOM 1271 H ASP A 87 59.010 72.950 22.380 1.00 0.00 H +ATOM 1272 CA ASP A 87 59.910 71.290 21.480 1.00 0.00 C +ATOM 1273 HA ASP A 87 59.280 70.430 21.240 1.00 0.00 H +ATOM 1274 CB ASP A 87 59.980 72.090 20.180 1.00 0.00 C +ATOM 1275 HB3 ASP A 87 60.530 72.980 20.370 1.00 0.00 H +ATOM 1276 HB2 ASP A 87 60.500 71.520 19.460 1.00 0.00 H +ATOM 1277 CG ASP A 87 58.630 72.480 19.600 1.00 0.00 C +ATOM 1278 OD1 ASP A 87 57.570 71.970 20.020 1.00 0.00 O +ATOM 1279 OD2 ASP A 87 58.730 73.260 18.630 1.00 0.00 O +ATOM 1280 C ASP A 87 61.250 70.700 21.890 1.00 0.00 C +ATOM 1281 O ASP A 87 61.740 69.760 21.260 1.00 0.00 O +ATOM 1282 N TYR A 88 61.880 71.280 22.910 1.00 0.00 N +ATOM 1283 H TYR A 88 61.380 71.950 23.480 1.00 0.00 H +ATOM 1284 CA TYR A 88 63.260 71.020 23.260 1.00 0.00 C +ATOM 1285 HA TYR A 88 63.650 70.270 22.570 1.00 0.00 H +ATOM 1286 CB TYR A 88 64.050 72.310 23.030 1.00 0.00 C +ATOM 1287 HB3 TYR A 88 63.730 73.070 23.750 1.00 0.00 H +ATOM 1288 HB2 TYR A 88 65.110 72.140 23.270 1.00 0.00 H +ATOM 1289 CG TYR A 88 63.930 72.860 21.630 1.00 0.00 C +ATOM 1290 CD1 TYR A 88 64.550 72.120 20.620 1.00 0.00 C +ATOM 1291 HD1 TYR A 88 65.200 71.290 20.870 1.00 0.00 H +ATOM 1292 CE1 TYR A 88 64.330 72.460 19.280 1.00 0.00 C +ATOM 1293 HE1 TYR A 88 64.790 71.880 18.490 1.00 0.00 H +ATOM 1294 CZ TYR A 88 63.510 73.560 18.960 1.00 0.00 C +ATOM 1295 OH TYR A 88 63.350 73.870 17.650 1.00 0.00 O +ATOM 1296 HH TYR A 88 62.940 74.730 17.510 1.00 0.00 H +ATOM 1297 CE2 TYR A 88 62.940 74.360 19.980 1.00 0.00 C +ATOM 1298 HE2 TYR A 88 62.340 75.220 19.730 1.00 0.00 H +ATOM 1299 CD2 TYR A 88 63.180 73.990 21.310 1.00 0.00 C +ATOM 1300 HD2 TYR A 88 62.760 74.600 22.100 1.00 0.00 H +ATOM 1301 C TYR A 88 63.340 70.470 24.670 1.00 0.00 C +ATOM 1302 O TYR A 88 64.410 70.560 25.270 1.00 0.00 O +ATOM 1303 N ILE A 89 62.290 69.890 25.240 1.00 0.00 N +ATOM 1304 H ILE A 89 61.410 69.870 24.740 1.00 0.00 H +ATOM 1305 CA ILE A 89 62.310 69.260 26.540 1.00 0.00 C +ATOM 1306 HA ILE A 89 62.480 70.040 27.280 1.00 0.00 H +ATOM 1307 CB ILE A 89 60.930 68.670 26.810 1.00 0.00 C +ATOM 1308 HB ILE A 89 60.590 68.160 25.900 1.00 0.00 H +ATOM 1309 CG2 ILE A 89 60.920 67.650 27.950 1.00 0.00 C +ATOM 1310 HG21 ILE A 89 59.890 67.410 28.220 1.00 0.00 H +ATOM 1311 HG22 ILE A 89 61.440 66.750 27.640 1.00 0.00 H +ATOM 1312 HG23 ILE A 89 61.420 68.080 28.820 1.00 0.00 H +ATOM 1313 CG1 ILE A 89 59.930 69.770 27.140 1.00 0.00 C +ATOM 1314 HG13 ILE A 89 60.020 70.440 26.430 1.00 0.00 H +ATOM 1315 HG12 ILE A 89 59.040 69.350 27.140 1.00 0.00 H +ATOM 1316 CD1 ILE A 89 60.030 70.540 28.450 1.00 0.00 C +ATOM 1317 HD11 ILE A 89 61.070 70.830 28.620 1.00 0.00 H +ATOM 1318 HD12 ILE A 89 59.400 71.420 28.410 1.00 0.00 H +ATOM 1319 HD13 ILE A 89 59.700 69.900 29.270 1.00 0.00 H +ATOM 1320 C ILE A 89 63.410 68.220 26.720 1.00 0.00 C +ATOM 1321 O ILE A 89 64.030 68.330 27.770 1.00 0.00 O +ATOM 1322 N LYS A 90 63.670 67.380 25.710 1.00 0.00 N +ATOM 1323 H LYS A 90 63.010 67.370 24.940 1.00 0.00 H +ATOM 1324 CA LYS A 90 64.770 66.450 25.570 1.00 0.00 C +ATOM 1325 HA LYS A 90 64.640 65.640 26.290 1.00 0.00 H +ATOM 1326 CB LYS A 90 64.730 65.870 24.160 1.00 0.00 C +ATOM 1327 HB3 LYS A 90 63.950 65.210 24.130 1.00 0.00 H +ATOM 1328 HB2 LYS A 90 64.590 66.640 23.520 1.00 0.00 H +ATOM 1329 CG LYS A 90 65.970 65.110 23.690 1.00 0.00 C +ATOM 1330 HG3 LYS A 90 66.810 65.800 23.650 1.00 0.00 H +ATOM 1331 HG2 LYS A 90 66.190 64.310 24.380 1.00 0.00 H +ATOM 1332 CD LYS A 90 65.730 64.530 22.300 1.00 0.00 C +ATOM 1333 HD3 LYS A 90 64.890 63.900 22.350 1.00 0.00 H +ATOM 1334 HD2 LYS A 90 65.560 65.320 21.630 1.00 0.00 H +ATOM 1335 CE LYS A 90 66.900 63.700 21.770 1.00 0.00 C +ATOM 1336 HE3 LYS A 90 67.620 63.690 22.500 1.00 0.00 H +ATOM 1337 HE2 LYS A 90 66.560 62.750 21.600 1.00 0.00 H +ATOM 1338 NZ LYS A 90 67.550 64.170 20.530 1.00 0.00 N +ATOM 1339 HZ1 LYS A 90 66.910 64.060 19.760 1.00 0.00 H +ATOM 1340 HZ2 LYS A 90 67.800 65.140 20.620 1.00 0.00 H +ATOM 1341 HZ3 LYS A 90 68.380 63.620 20.360 1.00 0.00 H +ATOM 1342 C LYS A 90 66.100 67.140 25.870 1.00 0.00 C +ATOM 1343 O LYS A 90 66.980 66.640 26.550 1.00 0.00 O +ATOM 1344 N ASN A 91 66.340 68.360 25.400 1.00 0.00 N +ATOM 1345 H ASN A 91 65.680 68.800 24.770 1.00 0.00 H +ATOM 1346 CA ASN A 91 67.530 69.120 25.730 1.00 0.00 C +ATOM 1347 HA ASN A 91 68.380 68.450 25.610 1.00 0.00 H +ATOM 1348 CB ASN A 91 67.740 70.280 24.760 1.00 0.00 C +ATOM 1349 HB3 ASN A 91 66.850 70.920 24.760 1.00 0.00 H +ATOM 1350 HB2 ASN A 91 68.580 70.890 25.080 1.00 0.00 H +ATOM 1351 CG ASN A 91 67.990 69.760 23.350 1.00 0.00 C +ATOM 1352 OD1 ASN A 91 68.060 68.570 23.050 1.00 0.00 O +ATOM 1353 ND2 ASN A 91 68.110 70.660 22.370 1.00 0.00 N +ATOM 1354 HD21 ASN A 91 68.040 71.640 22.580 1.00 0.00 H +ATOM 1355 HD22 ASN A 91 68.280 70.350 21.420 1.00 0.00 H +ATOM 1356 C ASN A 91 67.550 69.620 27.170 1.00 0.00 C +ATOM 1357 O ASN A 91 68.610 69.530 27.780 1.00 0.00 O +ATOM 1358 N MET A 92 66.420 70.040 27.740 1.00 0.00 N +ATOM 1359 H MET A 92 65.600 70.120 27.160 1.00 0.00 H +ATOM 1360 CA MET A 92 66.240 70.410 29.130 1.00 0.00 C +ATOM 1361 HA MET A 92 66.920 71.230 29.370 1.00 0.00 H +ATOM 1362 CB MET A 92 64.810 70.850 29.410 1.00 0.00 C +ATOM 1363 HB3 MET A 92 64.640 71.770 28.910 1.00 0.00 H +ATOM 1364 HB2 MET A 92 64.150 70.110 29.040 1.00 0.00 H +ATOM 1365 CG MET A 92 64.520 71.060 30.900 1.00 0.00 C +ATOM 1366 HG3 MET A 92 65.470 71.090 31.460 1.00 0.00 H +ATOM 1367 HG2 MET A 92 64.090 72.060 31.060 1.00 0.00 H +ATOM 1368 SD MET A 92 63.440 69.790 31.590 1.00 0.00 S +ATOM 1369 CE MET A 92 63.960 69.970 33.320 1.00 0.00 C +ATOM 1370 HE1 MET A 92 64.900 69.430 33.470 1.00 0.00 H +ATOM 1371 HE2 MET A 92 64.110 71.020 33.540 1.00 0.00 H +ATOM 1372 HE3 MET A 92 63.200 69.560 33.980 1.00 0.00 H +ATOM 1373 C MET A 92 66.500 69.260 30.090 1.00 0.00 C +ATOM 1374 O MET A 92 67.260 69.400 31.040 1.00 0.00 O +ATOM 1375 N ILE A 93 66.040 68.030 29.840 1.00 0.00 N +ATOM 1376 H ILE A 93 65.440 67.930 29.030 1.00 0.00 H +ATOM 1377 CA ILE A 93 66.260 66.800 30.570 1.00 0.00 C +ATOM 1378 HA ILE A 93 65.850 66.910 31.580 1.00 0.00 H +ATOM 1379 CB ILE A 93 65.570 65.630 29.870 1.00 0.00 C +ATOM 1380 HB ILE A 93 65.840 65.680 28.820 1.00 0.00 H +ATOM 1381 CG2 ILE A 93 65.820 64.200 30.340 1.00 0.00 C +ATOM 1382 HG21 ILE A 93 65.520 63.510 29.550 1.00 0.00 H +ATOM 1383 HG22 ILE A 93 66.870 64.070 30.560 1.00 0.00 H +ATOM 1384 HG23 ILE A 93 65.230 64.000 31.230 1.00 0.00 H +ATOM 1385 CG1 ILE A 93 64.050 65.790 29.950 1.00 0.00 C +ATOM 1386 HG13 ILE A 93 63.760 65.660 30.950 1.00 0.00 H +ATOM 1387 HG12 ILE A 93 63.810 66.760 29.620 1.00 0.00 H +ATOM 1388 CD1 ILE A 93 63.300 64.780 29.090 1.00 0.00 C +ATOM 1389 HD11 ILE A 93 63.120 63.880 29.670 1.00 0.00 H +ATOM 1390 HD12 ILE A 93 62.340 65.210 28.790 1.00 0.00 H +ATOM 1391 HD13 ILE A 93 63.890 64.540 28.210 1.00 0.00 H +ATOM 1392 C ILE A 93 67.760 66.550 30.670 1.00 0.00 C +ATOM 1393 O ILE A 93 68.340 66.400 31.740 1.00 0.00 O +ATOM 1394 N THR A 94 68.430 66.520 29.520 1.00 0.00 N +ATOM 1395 H THR A 94 67.920 66.690 28.660 1.00 0.00 H +ATOM 1396 CA THR A 94 69.850 66.280 29.360 1.00 0.00 C +ATOM 1397 HA THR A 94 70.040 65.270 29.740 1.00 0.00 H +ATOM 1398 CB THR A 94 70.270 66.300 27.900 1.00 0.00 C +ATOM 1399 HB THR A 94 69.790 67.170 27.460 1.00 0.00 H +ATOM 1400 CG2 THR A 94 71.740 66.380 27.480 1.00 0.00 C +ATOM 1401 HG21 THR A 94 71.810 66.860 26.510 1.00 0.00 H +ATOM 1402 HG22 THR A 94 72.290 66.970 28.220 1.00 0.00 H +ATOM 1403 HG23 THR A 94 72.160 65.380 27.430 1.00 0.00 H +ATOM 1404 OG1 THR A 94 69.650 65.180 27.300 1.00 0.00 O +ATOM 1405 HG1 THR A 94 69.450 64.540 27.980 1.00 0.00 H +ATOM 1406 C THR A 94 70.700 67.230 30.200 1.00 0.00 C +ATOM 1407 O THR A 94 71.810 66.890 30.600 1.00 0.00 O +ATOM 1408 N GLY A 95 70.300 68.490 30.370 1.00 0.00 N +ATOM 1409 H GLY A 95 69.420 68.750 29.950 1.00 0.00 H +ATOM 1410 CA GLY A 95 70.970 69.550 31.090 1.00 0.00 C +ATOM 1411 HA3 GLY A 95 72.020 69.440 30.950 1.00 0.00 H +ATOM 1412 HA2 GLY A 95 70.660 70.490 30.690 1.00 0.00 H +ATOM 1413 C GLY A 95 70.680 69.530 32.580 1.00 0.00 C +ATOM 1414 O GLY A 95 71.550 69.530 33.450 1.00 0.00 O +ATOM 1415 N ALA A 96 69.430 69.240 32.950 1.00 0.00 N +ATOM 1416 H ALA A 96 68.700 69.220 32.240 1.00 0.00 H +ATOM 1417 CA ALA A 96 69.030 68.950 34.310 1.00 0.00 C +ATOM 1418 HA ALA A 96 69.280 69.830 34.900 1.00 0.00 H +ATOM 1419 CB ALA A 96 67.500 68.850 34.320 1.00 0.00 C +ATOM 1420 HB1 ALA A 96 67.070 69.850 34.350 1.00 0.00 H +ATOM 1421 HB2 ALA A 96 67.170 68.340 33.410 1.00 0.00 H +ATOM 1422 HB3 ALA A 96 67.180 68.290 35.190 1.00 0.00 H +ATOM 1423 C ALA A 96 69.800 67.790 34.900 1.00 0.00 C +ATOM 1424 O ALA A 96 70.190 67.810 36.070 1.00 0.00 O +ATOM 1425 N ALA A 97 69.990 66.700 34.160 1.00 0.00 N +ATOM 1426 H ALA A 97 69.540 66.690 33.250 1.00 0.00 H +ATOM 1427 CA ALA A 97 70.760 65.510 34.460 1.00 0.00 C +ATOM 1428 HA ALA A 97 70.280 65.000 35.290 1.00 0.00 H +ATOM 1429 CB ALA A 97 70.560 64.650 33.210 1.00 0.00 C +ATOM 1430 HB1 ALA A 97 71.240 63.800 33.240 1.00 0.00 H +ATOM 1431 HB2 ALA A 97 69.530 64.290 33.180 1.00 0.00 H +ATOM 1432 HB3 ALA A 97 70.750 65.250 32.320 1.00 0.00 H +ATOM 1433 C ALA A 97 72.220 65.740 34.840 1.00 0.00 C +ATOM 1434 O ALA A 97 72.920 64.890 35.380 1.00 0.00 O +ATOM 1435 N GLN A 98 72.650 66.990 34.670 1.00 0.00 N +ATOM 1436 H GLN A 98 72.030 67.650 34.200 1.00 0.00 H +ATOM 1437 CA GLN A 98 73.940 67.520 35.070 1.00 0.00 C +ATOM 1438 HA GLN A 98 74.560 66.650 35.280 1.00 0.00 H +ATOM 1439 CB GLN A 98 74.580 68.230 33.890 1.00 0.00 C +ATOM 1440 HB3 GLN A 98 74.000 69.080 33.660 1.00 0.00 H +ATOM 1441 HB2 GLN A 98 75.560 68.520 34.160 1.00 0.00 H +ATOM 1442 CG GLN A 98 74.670 67.360 32.640 1.00 0.00 C +ATOM 1443 HG3 GLN A 98 75.360 66.540 32.820 1.00 0.00 H +ATOM 1444 HG2 GLN A 98 73.700 66.940 32.420 1.00 0.00 H +ATOM 1445 CD GLN A 98 75.150 68.160 31.430 1.00 0.00 C +ATOM 1446 OE1 GLN A 98 76.340 68.470 31.460 1.00 0.00 O +ATOM 1447 NE2 GLN A 98 74.340 68.290 30.380 1.00 0.00 N +ATOM 1448 HE21 GLN A 98 73.420 67.870 30.400 1.00 0.00 H +ATOM 1449 HE22 GLN A 98 74.640 68.810 29.570 1.00 0.00 H +ATOM 1450 C GLN A 98 73.960 68.360 36.340 1.00 0.00 C +ATOM 1451 O GLN A 98 75.060 68.700 36.780 1.00 0.00 O +ATOM 1452 N MET A 99 72.790 68.790 36.810 1.00 0.00 N +ATOM 1453 H MET A 99 71.940 68.490 36.350 1.00 0.00 H +ATOM 1454 CA MET A 99 72.650 69.670 37.950 1.00 0.00 C +ATOM 1455 HA MET A 99 73.470 70.390 37.930 1.00 0.00 H +ATOM 1456 CB MET A 99 71.340 70.440 37.810 1.00 0.00 C +ATOM 1457 HB3 MET A 99 70.610 69.770 37.890 1.00 0.00 H +ATOM 1458 HB2 MET A 99 71.320 71.100 38.550 1.00 0.00 H +ATOM 1459 CG MET A 99 71.060 71.220 36.530 1.00 0.00 C +ATOM 1460 HG3 MET A 99 71.900 71.950 36.320 1.00 0.00 H +ATOM 1461 HG2 MET A 99 71.100 70.540 35.630 1.00 0.00 H +ATOM 1462 SD MET A 99 69.480 72.090 36.630 1.00 0.00 S +ATOM 1463 CE MET A 99 69.260 72.430 34.870 1.00 0.00 C +ATOM 1464 HE1 MET A 99 68.530 71.740 34.450 1.00 0.00 H +ATOM 1465 HE2 MET A 99 68.900 73.450 34.740 1.00 0.00 H +ATOM 1466 HE3 MET A 99 70.220 72.320 34.360 1.00 0.00 H +ATOM 1467 C MET A 99 72.700 68.940 39.280 1.00 0.00 C +ATOM 1468 O MET A 99 72.050 67.900 39.380 1.00 0.00 O +ATOM 1469 N ASP A 100 73.280 69.590 40.290 1.00 0.00 N +ATOM 1470 H ASP A 100 73.800 70.420 40.040 1.00 0.00 H +ATOM 1471 CA ASP A 100 73.300 69.320 41.720 1.00 0.00 C +ATOM 1472 HA ASP A 100 73.050 68.270 41.860 1.00 0.00 H +ATOM 1473 CB ASP A 100 74.710 69.550 42.250 1.00 0.00 C +ATOM 1474 HB3 ASP A 100 74.930 70.580 42.180 1.00 0.00 H +ATOM 1475 HB2 ASP A 100 74.730 69.270 43.270 1.00 0.00 H +ATOM 1476 CG ASP A 100 75.800 68.780 41.520 1.00 0.00 C +ATOM 1477 OD1 ASP A 100 75.800 67.530 41.460 1.00 0.00 O +ATOM 1478 OD2 ASP A 100 76.860 69.370 41.260 1.00 0.00 O +ATOM 1479 C ASP A 100 72.260 70.160 42.450 1.00 0.00 C +ATOM 1480 O ASP A 100 72.230 70.120 43.680 1.00 0.00 O +ATOM 1481 N GLY A 101 71.460 70.940 41.720 1.00 0.00 N +ATOM 1482 H GLY A 101 71.480 70.820 40.720 1.00 0.00 H +ATOM 1483 CA GLY A 101 70.550 71.950 42.210 1.00 0.00 C +ATOM 1484 HA3 GLY A 101 69.640 71.490 42.480 1.00 0.00 H +ATOM 1485 HA2 GLY A 101 70.980 72.410 43.060 1.00 0.00 H +ATOM 1486 C GLY A 101 70.240 73.040 41.200 1.00 0.00 C +ATOM 1487 O GLY A 101 71.130 73.740 40.710 1.00 0.00 O +ATOM 1488 N ALA A 102 68.960 73.220 40.880 1.00 0.00 N +ATOM 1489 H ALA A 102 68.270 72.700 41.410 1.00 0.00 H +ATOM 1490 CA ALA A 102 68.410 74.090 39.860 1.00 0.00 C +ATOM 1491 HA ALA A 102 69.220 74.340 39.170 1.00 0.00 H +ATOM 1492 CB ALA A 102 67.340 73.360 39.060 1.00 0.00 C +ATOM 1493 HB1 ALA A 102 66.540 73.040 39.730 1.00 0.00 H +ATOM 1494 HB2 ALA A 102 66.940 74.030 38.300 1.00 0.00 H +ATOM 1495 HB3 ALA A 102 67.780 72.490 38.580 1.00 0.00 H +ATOM 1496 C ALA A 102 67.820 75.410 40.350 1.00 0.00 C +ATOM 1497 O ALA A 102 67.480 75.470 41.530 1.00 0.00 O +ATOM 1498 N ILE A 103 67.770 76.400 39.460 1.00 0.00 N +ATOM 1499 H ILE A 103 68.190 76.200 38.560 1.00 0.00 H +ATOM 1500 CA ILE A 103 67.210 77.730 39.560 1.00 0.00 C +ATOM 1501 HA ILE A 103 66.950 77.940 40.600 1.00 0.00 H +ATOM 1502 CB ILE A 103 68.190 78.770 39.030 1.00 0.00 C +ATOM 1503 HB ILE A 103 68.350 78.530 37.980 1.00 0.00 H +ATOM 1504 CG2 ILE A 103 67.540 80.150 39.080 1.00 0.00 C +ATOM 1505 HG21 ILE A 103 68.320 80.910 39.120 1.00 0.00 H +ATOM 1506 HG22 ILE A 103 66.940 80.290 38.180 1.00 0.00 H +ATOM 1507 HG23 ILE A 103 66.910 80.220 39.960 1.00 0.00 H +ATOM 1508 CG1 ILE A 103 69.560 78.740 39.700 1.00 0.00 C +ATOM 1509 HG13 ILE A 103 69.430 79.020 40.650 1.00 0.00 H +ATOM 1510 HG12 ILE A 103 69.890 77.800 39.630 1.00 0.00 H +ATOM 1511 CD1 ILE A 103 70.670 79.620 39.130 1.00 0.00 C +ATOM 1512 HD11 ILE A 103 70.850 80.460 39.810 1.00 0.00 H +ATOM 1513 HD12 ILE A 103 71.580 79.040 39.020 1.00 0.00 H +ATOM 1514 HD13 ILE A 103 70.360 80.010 38.160 1.00 0.00 H +ATOM 1515 C ILE A 103 65.950 77.650 38.710 1.00 0.00 C +ATOM 1516 O ILE A 103 65.980 77.590 37.480 1.00 0.00 O +ATOM 1517 N LEU A 104 64.830 77.590 39.440 1.00 0.00 N +ATOM 1518 H LEU A 104 64.900 77.430 40.430 1.00 0.00 H +ATOM 1519 CA LEU A 104 63.500 77.730 38.880 1.00 0.00 C +ATOM 1520 HA LEU A 104 63.480 77.150 37.960 1.00 0.00 H +ATOM 1521 CB LEU A 104 62.440 77.120 39.800 1.00 0.00 C +ATOM 1522 HB3 LEU A 104 62.760 76.170 40.050 1.00 0.00 H +ATOM 1523 HB2 LEU A 104 62.360 77.720 40.630 1.00 0.00 H +ATOM 1524 CG LEU A 104 61.040 76.990 39.190 1.00 0.00 C +ATOM 1525 HG LEU A 104 60.820 77.950 38.730 1.00 0.00 H +ATOM 1526 CD1 LEU A 104 61.060 75.960 38.060 1.00 0.00 C +ATOM 1527 HD11 LEU A 104 61.050 74.960 38.490 1.00 0.00 H +ATOM 1528 HD12 LEU A 104 60.190 76.100 37.430 1.00 0.00 H +ATOM 1529 HD13 LEU A 104 61.970 76.090 37.470 1.00 0.00 H +ATOM 1530 CD2 LEU A 104 59.910 76.720 40.180 1.00 0.00 C +ATOM 1531 HD21 LEU A 104 58.960 76.780 39.670 1.00 0.00 H +ATOM 1532 HD22 LEU A 104 60.030 75.720 40.610 1.00 0.00 H +ATOM 1533 HD23 LEU A 104 59.940 77.460 40.980 1.00 0.00 H +ATOM 1534 C LEU A 104 63.200 79.170 38.490 1.00 0.00 C +ATOM 1535 O LEU A 104 62.870 79.960 39.380 1.00 0.00 O +ATOM 1536 N VAL A 105 63.390 79.550 37.230 1.00 0.00 N +ATOM 1537 H VAL A 105 63.810 78.920 36.550 1.00 0.00 H +ATOM 1538 CA VAL A 105 63.000 80.870 36.800 1.00 0.00 C +ATOM 1539 HA VAL A 105 63.160 81.570 37.620 1.00 0.00 H +ATOM 1540 CB VAL A 105 63.840 81.300 35.600 1.00 0.00 C +ATOM 1541 HB VAL A 105 63.590 80.700 34.730 1.00 0.00 H +ATOM 1542 CG1 VAL A 105 63.480 82.760 35.340 1.00 0.00 C +ATOM 1543 HG11 VAL A 105 62.670 82.810 34.610 1.00 0.00 H +ATOM 1544 HG12 VAL A 105 63.160 83.230 36.270 1.00 0.00 H +ATOM 1545 HG13 VAL A 105 64.350 83.290 34.960 1.00 0.00 H +ATOM 1546 CG2 VAL A 105 65.350 81.320 35.800 1.00 0.00 C +ATOM 1547 HG21 VAL A 105 65.820 81.910 35.010 1.00 0.00 H +ATOM 1548 HG22 VAL A 105 65.590 81.770 36.770 1.00 0.00 H +ATOM 1549 HG23 VAL A 105 65.740 80.300 35.770 1.00 0.00 H +ATOM 1550 C VAL A 105 61.520 80.890 36.420 1.00 0.00 C +ATOM 1551 O VAL A 105 61.160 80.140 35.520 1.00 0.00 O +ATOM 1552 N VAL A 106 60.770 81.750 37.100 1.00 0.00 N +ATOM 1553 H VAL A 106 61.200 82.300 37.830 1.00 0.00 H +ATOM 1554 CA VAL A 106 59.350 81.960 36.890 1.00 0.00 C +ATOM 1555 HA VAL A 106 59.140 81.550 35.900 1.00 0.00 H +ATOM 1556 CB VAL A 106 58.340 81.300 37.830 1.00 0.00 C +ATOM 1557 HB VAL A 106 58.190 81.920 38.710 1.00 0.00 H +ATOM 1558 CG1 VAL A 106 57.020 81.010 37.130 1.00 0.00 C +ATOM 1559 HG11 VAL A 106 56.540 81.950 36.840 1.00 0.00 H +ATOM 1560 HG12 VAL A 106 57.190 80.400 36.250 1.00 0.00 H +ATOM 1561 HG13 VAL A 106 56.360 80.480 37.810 1.00 0.00 H +ATOM 1562 CG2 VAL A 106 58.820 79.910 38.210 1.00 0.00 C +ATOM 1563 HG21 VAL A 106 58.050 79.420 38.810 1.00 0.00 H +ATOM 1564 HG22 VAL A 106 59.000 79.320 37.310 1.00 0.00 H +ATOM 1565 HG23 VAL A 106 59.740 79.980 38.790 1.00 0.00 H +ATOM 1566 C VAL A 106 59.080 83.460 36.770 1.00 0.00 C +ATOM 1567 O VAL A 106 59.510 84.270 37.590 1.00 0.00 O +ATOM 1568 N SER A 107 58.290 83.760 35.730 1.00 0.00 N +ATOM 1569 H SER A 107 57.980 83.050 35.080 1.00 0.00 H +ATOM 1570 CA SER A 107 57.890 85.140 35.550 1.00 0.00 C +ATOM 1571 HA SER A 107 58.770 85.750 35.760 1.00 0.00 H +ATOM 1572 CB SER A 107 57.500 85.420 34.110 1.00 0.00 C +ATOM 1573 HB3 SER A 107 58.370 85.500 33.550 1.00 0.00 H +ATOM 1574 HB2 SER A 107 56.920 84.620 33.770 1.00 0.00 H +ATOM 1575 OG SER A 107 56.760 86.600 33.910 1.00 0.00 O +ATOM 1576 HG SER A 107 56.250 86.510 33.100 1.00 0.00 H +ATOM 1577 C SER A 107 56.830 85.550 36.570 1.00 0.00 C +ATOM 1578 O SER A 107 55.820 84.860 36.710 1.00 0.00 O +ATOM 1579 N ALA A 108 57.050 86.730 37.140 1.00 0.00 N +ATOM 1580 H ALA A 108 57.900 87.250 36.960 1.00 0.00 H +ATOM 1581 CA ALA A 108 56.060 87.290 38.040 1.00 0.00 C +ATOM 1582 HA ALA A 108 55.790 86.540 38.770 1.00 0.00 H +ATOM 1583 CB ALA A 108 56.800 88.420 38.740 1.00 0.00 C +ATOM 1584 HB1 ALA A 108 57.520 88.000 39.450 1.00 0.00 H +ATOM 1585 HB2 ALA A 108 57.340 89.020 38.010 1.00 0.00 H +ATOM 1586 HB3 ALA A 108 56.090 89.050 39.280 1.00 0.00 H +ATOM 1587 C ALA A 108 54.790 87.810 37.370 1.00 0.00 C +ATOM 1588 O ALA A 108 53.710 87.720 37.950 1.00 0.00 O +ATOM 1589 N ALA A 109 54.990 88.230 36.120 1.00 0.00 N +ATOM 1590 H ALA A 109 55.890 88.120 35.680 1.00 0.00 H +ATOM 1591 CA ALA A 109 53.920 88.870 35.370 1.00 0.00 C +ATOM 1592 HA ALA A 109 53.340 89.490 36.040 1.00 0.00 H +ATOM 1593 CB ALA A 109 54.560 89.750 34.290 1.00 0.00 C +ATOM 1594 HB1 ALA A 109 53.790 90.380 33.850 1.00 0.00 H +ATOM 1595 HB2 ALA A 109 55.330 90.370 34.740 1.00 0.00 H +ATOM 1596 HB3 ALA A 109 55.000 89.120 33.520 1.00 0.00 H +ATOM 1597 C ALA A 109 53.000 87.840 34.720 1.00 0.00 C +ATOM 1598 O ALA A 109 51.850 88.180 34.460 1.00 0.00 O +ATOM 1599 N ASP A 110 53.460 86.590 34.570 1.00 0.00 N +ATOM 1600 H ASP A 110 54.420 86.420 34.850 1.00 0.00 H +ATOM 1601 CA ASP A 110 52.780 85.420 34.050 1.00 0.00 C +ATOM 1602 HA ASP A 110 51.930 85.760 33.450 1.00 0.00 H +ATOM 1603 CB ASP A 110 53.760 84.700 33.140 1.00 0.00 C +ATOM 1604 HB3 ASP A 110 54.700 84.540 33.670 1.00 0.00 H +ATOM 1605 HB2 ASP A 110 53.360 83.730 32.880 1.00 0.00 H +ATOM 1606 CG ASP A 110 54.040 85.490 31.870 1.00 0.00 C +ATOM 1607 OD1 ASP A 110 55.070 86.200 31.880 1.00 0.00 O +ATOM 1608 OD2 ASP A 110 53.250 85.480 30.900 1.00 0.00 O +ATOM 1609 C ASP A 110 52.270 84.410 35.070 1.00 0.00 C +ATOM 1610 O ASP A 110 51.180 83.890 34.880 1.00 0.00 O +ATOM 1611 N GLY A 111 52.970 84.170 36.180 1.00 0.00 N +ATOM 1612 H GLY A 111 53.710 84.800 36.450 1.00 0.00 H +ATOM 1613 CA GLY A 111 52.730 83.020 37.040 1.00 0.00 C +ATOM 1614 HA3 GLY A 111 53.160 83.220 37.980 1.00 0.00 H +ATOM 1615 HA2 GLY A 111 51.690 82.900 37.140 1.00 0.00 H +ATOM 1616 C GLY A 111 53.310 81.720 36.520 1.00 0.00 C +ATOM 1617 O GLY A 111 53.710 81.540 35.360 1.00 0.00 O +ATOM 1618 N PRO A 112 53.300 80.650 37.320 1.00 0.00 N +ATOM 1619 CD PRO A 112 52.990 80.650 38.740 1.00 0.00 C +ATOM 1620 HD3 PRO A 112 53.830 81.130 39.350 1.00 0.00 H +ATOM 1621 HD2 PRO A 112 52.040 81.230 38.960 1.00 0.00 H +ATOM 1622 CG PRO A 112 52.840 79.160 39.070 1.00 0.00 C +ATOM 1623 HG3 PRO A 112 53.170 78.960 40.110 1.00 0.00 H +ATOM 1624 HG2 PRO A 112 51.780 78.850 38.960 1.00 0.00 H +ATOM 1625 CB PRO A 112 53.720 78.400 38.080 1.00 0.00 C +ATOM 1626 HB3 PRO A 112 54.810 78.270 38.460 1.00 0.00 H +ATOM 1627 HB2 PRO A 112 53.330 77.340 37.860 1.00 0.00 H +ATOM 1628 CA PRO A 112 53.640 79.320 36.860 1.00 0.00 C +ATOM 1629 HA PRO A 112 54.640 79.380 36.440 1.00 0.00 H +ATOM 1630 C PRO A 112 52.720 78.870 35.730 1.00 0.00 C +ATOM 1631 O PRO A 112 51.490 78.940 35.760 1.00 0.00 O +ATOM 1632 N MET A 113 53.380 78.300 34.720 1.00 0.00 N +ATOM 1633 H MET A 113 54.370 78.160 34.860 1.00 0.00 H +ATOM 1634 CA MET A 113 52.900 77.830 33.440 1.00 0.00 C +ATOM 1635 HA MET A 113 51.810 77.910 33.450 1.00 0.00 H +ATOM 1636 CB MET A 113 53.410 78.830 32.400 1.00 0.00 C +ATOM 1637 HB3 MET A 113 54.400 79.040 32.630 1.00 0.00 H +ATOM 1638 HB2 MET A 113 53.320 78.390 31.470 1.00 0.00 H +ATOM 1639 CG MET A 113 52.660 80.160 32.360 1.00 0.00 C +ATOM 1640 HG3 MET A 113 52.850 80.730 33.280 1.00 0.00 H +ATOM 1641 HG2 MET A 113 53.070 80.800 31.570 1.00 0.00 H +ATOM 1642 SD MET A 113 50.870 79.980 32.130 1.00 0.00 S +ATOM 1643 CE MET A 113 50.260 81.330 33.160 1.00 0.00 C +ATOM 1644 HE1 MET A 113 50.850 81.380 34.080 1.00 0.00 H +ATOM 1645 HE2 MET A 113 50.360 82.280 32.620 1.00 0.00 H +ATOM 1646 HE3 MET A 113 49.220 81.160 33.410 1.00 0.00 H +ATOM 1647 C MET A 113 53.250 76.370 33.200 1.00 0.00 C +ATOM 1648 O MET A 113 53.970 75.810 34.030 1.00 0.00 O +ATOM 1649 N PRO A 114 52.810 75.660 32.170 1.00 0.00 N +ATOM 1650 CD PRO A 114 51.870 76.170 31.190 1.00 0.00 C +ATOM 1651 HD3 PRO A 114 51.180 76.820 31.690 1.00 0.00 H +ATOM 1652 HD2 PRO A 114 52.410 76.710 30.440 1.00 0.00 H +ATOM 1653 CG PRO A 114 51.090 75.040 30.530 1.00 0.00 C +ATOM 1654 HG3 PRO A 114 50.040 74.800 31.040 1.00 0.00 H +ATOM 1655 HG2 PRO A 114 50.810 75.240 29.390 1.00 0.00 H +ATOM 1656 CB PRO A 114 52.150 73.960 30.730 1.00 0.00 C +ATOM 1657 HB3 PRO A 114 51.670 73.000 30.800 1.00 0.00 H +ATOM 1658 HB2 PRO A 114 52.830 73.970 29.890 1.00 0.00 H +ATOM 1659 CA PRO A 114 52.940 74.220 32.010 1.00 0.00 C +ATOM 1660 HA PRO A 114 52.410 73.740 32.840 1.00 0.00 H +ATOM 1661 C PRO A 114 54.340 73.620 31.930 1.00 0.00 C +ATOM 1662 O PRO A 114 54.560 72.570 32.530 1.00 0.00 O +ATOM 1663 N GLN A 115 55.330 74.330 31.390 1.00 0.00 N +ATOM 1664 H GLN A 115 55.150 75.160 30.850 1.00 0.00 H +ATOM 1665 CA GLN A 115 56.700 73.900 31.590 1.00 0.00 C +ATOM 1666 HA GLN A 115 56.630 72.810 31.600 1.00 0.00 H +ATOM 1667 CB GLN A 115 57.660 74.180 30.430 1.00 0.00 C +ATOM 1668 HB3 GLN A 115 57.470 75.170 30.050 1.00 0.00 H +ATOM 1669 HB2 GLN A 115 58.670 74.110 30.780 1.00 0.00 H +ATOM 1670 CG GLN A 115 57.460 73.170 29.300 1.00 0.00 C +ATOM 1671 HG3 GLN A 115 58.190 73.340 28.540 1.00 0.00 H +ATOM 1672 HG2 GLN A 115 57.600 72.180 29.690 1.00 0.00 H +ATOM 1673 CD GLN A 115 56.070 73.250 28.670 1.00 0.00 C +ATOM 1674 OE1 GLN A 115 55.440 74.280 28.480 1.00 0.00 O +ATOM 1675 NE2 GLN A 115 55.440 72.080 28.500 1.00 0.00 N +ATOM 1676 HE21 GLN A 115 55.890 71.220 28.790 1.00 0.00 H +ATOM 1677 HE22 GLN A 115 54.520 72.060 28.090 1.00 0.00 H +ATOM 1678 C GLN A 115 57.350 74.230 32.920 1.00 0.00 C +ATOM 1679 O GLN A 115 58.250 73.490 33.310 1.00 0.00 O +ATOM 1680 N THR A 116 56.830 75.200 33.680 1.00 0.00 N +ATOM 1681 H THR A 116 56.160 75.850 33.280 1.00 0.00 H +ATOM 1682 CA THR A 116 57.200 75.360 35.070 1.00 0.00 C +ATOM 1683 HA THR A 116 58.260 75.600 35.120 1.00 0.00 H +ATOM 1684 CB THR A 116 56.400 76.490 35.700 1.00 0.00 C +ATOM 1685 HB THR A 116 55.370 76.200 35.900 1.00 0.00 H +ATOM 1686 CG2 THR A 116 57.120 76.960 36.960 1.00 0.00 C +ATOM 1687 HG21 THR A 116 56.650 77.870 37.330 1.00 0.00 H +ATOM 1688 HG22 THR A 116 57.060 76.190 37.730 1.00 0.00 H +ATOM 1689 HG23 THR A 116 58.160 77.160 36.730 1.00 0.00 H +ATOM 1690 OG1 THR A 116 56.480 77.630 34.880 1.00 0.00 O +ATOM 1691 HG1 THR A 116 57.220 78.170 35.190 1.00 0.00 H +ATOM 1692 C THR A 116 56.950 74.060 35.830 1.00 0.00 C +ATOM 1693 O THR A 116 57.890 73.630 36.490 1.00 0.00 O +ATOM 1694 N ARG A 117 55.810 73.400 35.650 1.00 0.00 N +ATOM 1695 H ARG A 117 55.080 73.860 35.130 1.00 0.00 H +ATOM 1696 CA ARG A 117 55.480 72.060 36.120 1.00 0.00 C +ATOM 1697 HA ARG A 117 55.680 72.080 37.190 1.00 0.00 H +ATOM 1698 CB ARG A 117 54.000 71.710 35.980 1.00 0.00 C +ATOM 1699 HB3 ARG A 117 53.430 72.460 36.480 1.00 0.00 H +ATOM 1700 HB2 ARG A 117 53.760 71.680 34.950 1.00 0.00 H +ATOM 1701 CG ARG A 117 53.660 70.360 36.600 1.00 0.00 C +ATOM 1702 HG3 ARG A 117 54.390 69.610 36.270 1.00 0.00 H +ATOM 1703 HG2 ARG A 117 53.670 70.430 37.690 1.00 0.00 H +ATOM 1704 CD ARG A 117 52.260 69.950 36.130 1.00 0.00 C +ATOM 1705 HD3 ARG A 117 52.220 70.010 35.060 1.00 0.00 H +ATOM 1706 HD2 ARG A 117 52.090 68.920 36.410 1.00 0.00 H +ATOM 1707 NE ARG A 117 51.200 70.780 36.700 1.00 0.00 N +ATOM 1708 HE ARG A 117 50.960 71.560 36.110 1.00 0.00 H +ATOM 1709 CZ ARG A 117 50.510 70.690 37.840 1.00 0.00 C +ATOM 1710 NH1 ARG A 117 50.960 69.780 38.720 1.00 0.00 N +ATOM 1711 HH11 ARG A 117 51.770 69.210 38.490 1.00 0.00 H +ATOM 1712 HH12 ARG A 117 50.490 69.650 39.600 1.00 0.00 H +ATOM 1713 NH2 ARG A 117 49.480 71.500 38.110 1.00 0.00 N +ATOM 1714 HH21 ARG A 117 49.200 72.200 37.430 1.00 0.00 H +ATOM 1715 HH22 ARG A 117 48.970 71.410 38.980 1.00 0.00 H +ATOM 1716 C ARG A 117 56.370 70.960 35.560 1.00 0.00 C +ATOM 1717 O ARG A 117 56.960 70.200 36.320 1.00 0.00 O +ATOM 1718 N GLU A 118 56.360 70.850 34.230 1.00 0.00 N +ATOM 1719 H GLU A 118 55.790 71.480 33.700 1.00 0.00 H +ATOM 1720 CA GLU A 118 57.120 69.870 33.470 1.00 0.00 C +ATOM 1721 HA GLU A 118 56.740 68.890 33.740 1.00 0.00 H +ATOM 1722 CB GLU A 118 56.860 70.050 31.980 1.00 0.00 C +ATOM 1723 HB3 GLU A 118 55.780 70.060 31.780 1.00 0.00 H +ATOM 1724 HB2 GLU A 118 57.300 71.010 31.630 1.00 0.00 H +ATOM 1725 CG GLU A 118 57.520 68.880 31.260 1.00 0.00 C +ATOM 1726 HG3 GLU A 118 58.580 69.050 31.210 1.00 0.00 H +ATOM 1727 HG2 GLU A 118 57.350 67.980 31.820 1.00 0.00 H +ATOM 1728 CD GLU A 118 56.980 68.690 29.850 1.00 0.00 C +ATOM 1729 OE1 GLU A 118 56.560 69.700 29.250 1.00 0.00 O +ATOM 1730 OE2 GLU A 118 56.750 67.510 29.490 1.00 0.00 O +ATOM 1731 C GLU A 118 58.580 69.900 33.890 1.00 0.00 C +ATOM 1732 O GLU A 118 59.220 68.860 34.040 1.00 0.00 O +ATOM 1733 N HIS A 119 59.200 71.060 34.150 1.00 0.00 N +ATOM 1734 H HIS A 119 58.680 71.920 34.060 1.00 0.00 H +ATOM 1735 CA HIS A 119 60.590 71.150 34.550 1.00 0.00 C +ATOM 1736 HA HIS A 119 61.140 70.480 33.900 1.00 0.00 H +ATOM 1737 CB HIS A 119 61.090 72.560 34.240 1.00 0.00 C +ATOM 1738 HB3 HIS A 119 60.360 73.280 34.580 1.00 0.00 H +ATOM 1739 HB2 HIS A 119 61.980 72.750 34.810 1.00 0.00 H +ATOM 1740 CG HIS A 119 61.370 72.800 32.780 1.00 0.00 C +ATOM 1741 ND1 HIS A 119 62.360 73.670 32.320 1.00 0.00 N +ATOM 1742 CE1 HIS A 119 62.220 73.720 31.000 1.00 0.00 C +ATOM 1743 HE1 HIS A 119 62.790 74.350 30.330 1.00 0.00 H +ATOM 1744 NE2 HIS A 119 61.250 72.870 30.630 1.00 0.00 N +ATOM 1745 HE2 HIS A 119 60.970 72.690 29.680 1.00 0.00 H +ATOM 1746 CD2 HIS A 119 60.660 72.280 31.730 1.00 0.00 C +ATOM 1747 HD2 HIS A 119 59.850 71.570 31.760 1.00 0.00 H +ATOM 1748 C HIS A 119 60.800 70.640 35.970 1.00 0.00 C +ATOM 1749 O HIS A 119 61.790 69.970 36.250 1.00 0.00 O +ATOM 1750 N ILE A 120 59.930 70.980 36.920 1.00 0.00 N +ATOM 1751 H ILE A 120 59.190 71.640 36.740 1.00 0.00 H +ATOM 1752 CA ILE A 120 60.040 70.390 38.240 1.00 0.00 C +ATOM 1753 HA ILE A 120 61.040 70.620 38.620 1.00 0.00 H +ATOM 1754 CB ILE A 120 59.030 71.000 39.210 1.00 0.00 C +ATOM 1755 HB ILE A 120 58.030 70.920 38.770 1.00 0.00 H +ATOM 1756 CG2 ILE A 120 59.070 70.160 40.490 1.00 0.00 C +ATOM 1757 HG21 ILE A 120 60.080 70.180 40.900 1.00 0.00 H +ATOM 1758 HG22 ILE A 120 58.370 70.570 41.210 1.00 0.00 H +ATOM 1759 HG23 ILE A 120 58.790 69.130 40.250 1.00 0.00 H +ATOM 1760 CG1 ILE A 120 59.310 72.470 39.530 1.00 0.00 C +ATOM 1761 HG13 ILE A 120 60.130 72.490 40.140 1.00 0.00 H +ATOM 1762 HG12 ILE A 120 59.490 72.940 38.640 1.00 0.00 H +ATOM 1763 CD1 ILE A 120 58.200 73.230 40.240 1.00 0.00 C +ATOM 1764 HD11 ILE A 120 57.940 72.730 41.170 1.00 0.00 H +ATOM 1765 HD12 ILE A 120 58.540 74.250 40.460 1.00 0.00 H +ATOM 1766 HD13 ILE A 120 57.320 73.280 39.600 1.00 0.00 H +ATOM 1767 C ILE A 120 59.920 68.880 38.130 1.00 0.00 C +ATOM 1768 O ILE A 120 60.780 68.180 38.680 1.00 0.00 O +ATOM 1769 N LEU A 121 58.870 68.340 37.510 1.00 0.00 N +ATOM 1770 H LEU A 121 58.200 68.920 37.040 1.00 0.00 H +ATOM 1771 CA LEU A 121 58.680 66.900 37.510 1.00 0.00 C +ATOM 1772 HA LEU A 121 58.680 66.580 38.550 1.00 0.00 H +ATOM 1773 CB LEU A 121 57.290 66.620 36.950 1.00 0.00 C +ATOM 1774 HB3 LEU A 121 56.710 66.830 37.650 1.00 0.00 H +ATOM 1775 HB2 LEU A 121 57.210 67.180 36.220 1.00 0.00 H +ATOM 1776 CG LEU A 121 56.830 65.250 36.460 1.00 0.00 C +ATOM 1777 HG LEU A 121 55.740 65.290 36.420 1.00 0.00 H +ATOM 1778 CD1 LEU A 121 57.280 64.840 35.060 1.00 0.00 C +ATOM 1779 HD11 LEU A 121 58.370 64.900 35.000 1.00 0.00 H +ATOM 1780 HD12 LEU A 121 56.960 63.820 34.850 1.00 0.00 H +ATOM 1781 HD13 LEU A 121 56.840 65.520 34.320 1.00 0.00 H +ATOM 1782 CD2 LEU A 121 57.180 64.110 37.400 1.00 0.00 C +ATOM 1783 HD21 LEU A 121 57.100 64.450 38.430 1.00 0.00 H +ATOM 1784 HD22 LEU A 121 56.500 63.270 37.240 1.00 0.00 H +ATOM 1785 HD23 LEU A 121 58.200 63.780 37.210 1.00 0.00 H +ATOM 1786 C LEU A 121 59.840 66.180 36.830 1.00 0.00 C +ATOM 1787 O LEU A 121 60.240 65.140 37.350 1.00 0.00 O +ATOM 1788 N LEU A 122 60.370 66.640 35.690 1.00 0.00 N +ATOM 1789 H LEU A 122 59.940 67.430 35.240 1.00 0.00 H +ATOM 1790 CA LEU A 122 61.540 66.090 35.040 1.00 0.00 C +ATOM 1791 HA LEU A 122 61.400 65.010 34.970 1.00 0.00 H +ATOM 1792 CB LEU A 122 61.760 66.610 33.620 1.00 0.00 C +ATOM 1793 HB3 LEU A 122 61.920 67.660 33.670 1.00 0.00 H +ATOM 1794 HB2 LEU A 122 62.620 66.130 33.210 1.00 0.00 H +ATOM 1795 CG LEU A 122 60.570 66.320 32.720 1.00 0.00 C +ATOM 1796 HG LEU A 122 59.630 66.660 33.170 1.00 0.00 H +ATOM 1797 CD1 LEU A 122 60.880 67.070 31.430 1.00 0.00 C +ATOM 1798 HD11 LEU A 122 60.030 66.990 30.740 1.00 0.00 H +ATOM 1799 HD12 LEU A 122 61.060 68.120 31.650 1.00 0.00 H +ATOM 1800 HD13 LEU A 122 61.760 66.640 30.960 1.00 0.00 H +ATOM 1801 CD2 LEU A 122 60.540 64.830 32.410 1.00 0.00 C +ATOM 1802 HD21 LEU A 122 60.180 64.280 33.290 1.00 0.00 H +ATOM 1803 HD22 LEU A 122 59.880 64.640 31.570 1.00 0.00 H +ATOM 1804 HD23 LEU A 122 61.550 64.490 32.170 1.00 0.00 H +ATOM 1805 C LEU A 122 62.800 66.330 35.860 1.00 0.00 C +ATOM 1806 O LEU A 122 63.520 65.330 35.960 1.00 0.00 O +ATOM 1807 N ALA A 123 63.090 67.450 36.530 1.00 0.00 N +ATOM 1808 H ALA A 123 62.390 68.180 36.500 1.00 0.00 H +ATOM 1809 CA ALA A 123 64.260 67.800 37.310 1.00 0.00 C +ATOM 1810 HA ALA A 123 65.140 67.720 36.680 1.00 0.00 H +ATOM 1811 CB ALA A 123 64.110 69.250 37.780 1.00 0.00 C +ATOM 1812 HB1 ALA A 123 64.080 69.900 36.910 1.00 0.00 H +ATOM 1813 HB2 ALA A 123 63.190 69.360 38.350 1.00 0.00 H +ATOM 1814 HB3 ALA A 123 64.960 69.510 38.410 1.00 0.00 H +ATOM 1815 C ALA A 123 64.370 66.780 38.440 1.00 0.00 C +ATOM 1816 O ALA A 123 65.430 66.180 38.630 1.00 0.00 O +ATOM 1817 N ARG A 124 63.280 66.350 39.080 1.00 0.00 N +ATOM 1818 H ARG A 124 62.390 66.800 38.940 1.00 0.00 H +ATOM 1819 CA ARG A 124 63.340 65.230 40.000 1.00 0.00 C +ATOM 1820 HA ARG A 124 64.060 65.480 40.780 1.00 0.00 H +ATOM 1821 CB ARG A 124 61.980 65.030 40.680 1.00 0.00 C +ATOM 1822 HB3 ARG A 124 61.650 65.960 41.020 1.00 0.00 H +ATOM 1823 HB2 ARG A 124 61.320 64.630 39.960 1.00 0.00 H +ATOM 1824 CG ARG A 124 62.030 64.070 41.870 1.00 0.00 C +ATOM 1825 HG3 ARG A 124 62.500 63.140 41.570 1.00 0.00 H +ATOM 1826 HG2 ARG A 124 62.610 64.530 42.680 1.00 0.00 H +ATOM 1827 CD ARG A 124 60.600 63.800 42.340 1.00 0.00 C +ATOM 1828 HD3 ARG A 124 60.640 63.470 43.360 1.00 0.00 H +ATOM 1829 HD2 ARG A 124 60.050 64.710 42.310 1.00 0.00 H +ATOM 1830 NE ARG A 124 59.900 62.800 41.550 1.00 0.00 N +ATOM 1831 HE ARG A 124 60.500 62.110 41.110 1.00 0.00 H +ATOM 1832 CZ ARG A 124 58.590 62.680 41.330 1.00 0.00 C +ATOM 1833 NH1 ARG A 124 57.690 63.430 41.990 1.00 0.00 N +ATOM 1834 HH11 ARG A 124 58.010 64.100 42.680 1.00 0.00 H +ATOM 1835 HH12 ARG A 124 56.710 63.320 41.810 1.00 0.00 H +ATOM 1836 NH2 ARG A 124 58.120 61.730 40.510 1.00 0.00 N +ATOM 1837 HH21 ARG A 124 58.760 61.100 40.050 1.00 0.00 H +ATOM 1838 HH22 ARG A 124 57.130 61.640 40.350 1.00 0.00 H +ATOM 1839 C ARG A 124 63.810 63.940 39.340 1.00 0.00 C +ATOM 1840 O ARG A 124 64.730 63.280 39.820 1.00 0.00 O +ATOM 1841 N GLN A 125 63.100 63.550 38.280 1.00 0.00 N +ATOM 1842 H GLN A 125 62.340 64.130 37.950 1.00 0.00 H +ATOM 1843 CA GLN A 125 63.330 62.320 37.560 1.00 0.00 C +ATOM 1844 HA GLN A 125 63.210 61.500 38.260 1.00 0.00 H +ATOM 1845 CB GLN A 125 62.160 62.250 36.580 1.00 0.00 C +ATOM 1846 HB3 GLN A 125 62.050 63.200 36.140 1.00 0.00 H +ATOM 1847 HB2 GLN A 125 62.380 61.520 35.850 1.00 0.00 H +ATOM 1848 CG GLN A 125 60.840 61.870 37.250 1.00 0.00 C +ATOM 1849 HG3 GLN A 125 60.440 62.730 37.610 1.00 0.00 H +ATOM 1850 HG2 GLN A 125 60.240 61.480 36.530 1.00 0.00 H +ATOM 1851 CD GLN A 125 60.870 60.870 38.390 1.00 0.00 C +ATOM 1852 OE1 GLN A 125 61.080 61.260 39.540 1.00 0.00 O +ATOM 1853 NE2 GLN A 125 60.700 59.580 38.080 1.00 0.00 N +ATOM 1854 HE21 GLN A 125 60.560 59.310 37.110 1.00 0.00 H +ATOM 1855 HE22 GLN A 125 60.710 58.880 38.800 1.00 0.00 H +ATOM 1856 C GLN A 125 64.710 62.160 36.930 1.00 0.00 C +ATOM 1857 O GLN A 125 65.040 61.000 36.690 1.00 0.00 O +ATOM 1858 N VAL A 126 65.520 63.200 36.730 1.00 0.00 N +ATOM 1859 H VAL A 126 65.130 64.120 36.870 1.00 0.00 H +ATOM 1860 CA VAL A 126 66.910 63.200 36.320 1.00 0.00 C +ATOM 1861 HA VAL A 126 67.110 62.170 36.020 1.00 0.00 H +ATOM 1862 CB VAL A 126 67.280 64.040 35.100 1.00 0.00 C +ATOM 1863 HB VAL A 126 68.290 63.780 34.780 1.00 0.00 H +ATOM 1864 CG1 VAL A 126 66.310 63.780 33.960 1.00 0.00 C +ATOM 1865 HG11 VAL A 126 65.900 62.780 34.050 1.00 0.00 H +ATOM 1866 HG12 VAL A 126 65.500 64.510 34.000 1.00 0.00 H +ATOM 1867 HG13 VAL A 126 66.830 63.880 33.010 1.00 0.00 H +ATOM 1868 CG2 VAL A 126 67.220 65.540 35.380 1.00 0.00 C +ATOM 1869 HG21 VAL A 126 66.280 65.770 35.880 1.00 0.00 H +ATOM 1870 HG22 VAL A 126 68.060 65.830 36.010 1.00 0.00 H +ATOM 1871 HG23 VAL A 126 67.270 66.080 34.430 1.00 0.00 H +ATOM 1872 C VAL A 126 67.820 63.430 37.520 1.00 0.00 C +ATOM 1873 O VAL A 126 69.000 63.680 37.300 1.00 0.00 O +ATOM 1874 N GLY A 127 67.270 63.410 38.730 1.00 0.00 N +ATOM 1875 H GLY A 127 66.260 63.380 38.800 1.00 0.00 H +ATOM 1876 CA GLY A 127 67.990 63.420 39.990 1.00 0.00 C +ATOM 1877 HA3 GLY A 127 67.410 62.960 40.670 1.00 0.00 H +ATOM 1878 HA2 GLY A 127 68.850 62.910 39.840 1.00 0.00 H +ATOM 1879 C GLY A 127 68.370 64.780 40.570 1.00 0.00 C +ATOM 1880 O GLY A 127 69.330 64.810 41.350 1.00 0.00 O +ATOM 1881 N VAL A 128 67.710 65.890 40.260 1.00 0.00 N +ATOM 1882 H VAL A 128 66.950 65.820 39.600 1.00 0.00 H +ATOM 1883 CA VAL A 128 67.960 67.210 40.790 1.00 0.00 C +ATOM 1884 HA VAL A 128 69.040 67.380 40.770 1.00 0.00 H +ATOM 1885 CB VAL A 128 67.310 68.320 39.970 1.00 0.00 C +ATOM 1886 HB VAL A 128 66.230 68.190 40.030 1.00 0.00 H +ATOM 1887 CG1 VAL A 128 67.630 69.750 40.400 1.00 0.00 C +ATOM 1888 HG11 VAL A 128 67.240 69.930 41.400 1.00 0.00 H +ATOM 1889 HG12 VAL A 128 68.710 69.900 40.400 1.00 0.00 H +ATOM 1890 HG13 VAL A 128 67.170 70.450 39.700 1.00 0.00 H +ATOM 1891 CG2 VAL A 128 67.720 68.220 38.510 1.00 0.00 C +ATOM 1892 HG21 VAL A 128 67.190 68.980 37.930 1.00 0.00 H +ATOM 1893 HG22 VAL A 128 68.800 68.380 38.420 1.00 0.00 H +ATOM 1894 HG23 VAL A 128 67.470 67.240 38.120 1.00 0.00 H +ATOM 1895 C VAL A 128 67.510 67.290 42.240 1.00 0.00 C +ATOM 1896 O VAL A 128 66.300 67.360 42.430 1.00 0.00 O +ATOM 1897 N PRO A 129 68.390 67.320 43.250 1.00 0.00 N +ATOM 1898 CD PRO A 129 69.800 67.630 43.150 1.00 0.00 C +ATOM 1899 HD3 PRO A 129 70.240 67.190 42.220 1.00 0.00 H +ATOM 1900 HD2 PRO A 129 69.960 68.740 43.120 1.00 0.00 H +ATOM 1901 CG PRO A 129 70.460 67.020 44.390 1.00 0.00 C +ATOM 1902 HG3 PRO A 129 70.980 66.080 44.130 1.00 0.00 H +ATOM 1903 HG2 PRO A 129 71.200 67.730 44.820 1.00 0.00 H +ATOM 1904 CB PRO A 129 69.340 66.760 45.390 1.00 0.00 C +ATOM 1905 HB3 PRO A 129 69.300 65.660 45.680 1.00 0.00 H +ATOM 1906 HB2 PRO A 129 69.480 67.350 46.340 1.00 0.00 H +ATOM 1907 CA PRO A 129 68.070 67.180 44.660 1.00 0.00 C +ATOM 1908 HA PRO A 129 67.330 66.380 44.760 1.00 0.00 H +ATOM 1909 C PRO A 129 67.510 68.440 45.310 1.00 0.00 C +ATOM 1910 O PRO A 129 66.650 68.240 46.170 1.00 0.00 O +ATOM 1911 N TYR A 130 67.920 69.630 44.870 1.00 0.00 N +ATOM 1912 H TYR A 130 68.620 69.640 44.140 1.00 0.00 H +ATOM 1913 CA TYR A 130 67.480 70.940 45.310 1.00 0.00 C +ATOM 1914 HA TYR A 130 66.660 70.810 46.010 1.00 0.00 H +ATOM 1915 CB TYR A 130 68.630 71.630 46.030 1.00 0.00 C +ATOM 1916 HB3 TYR A 130 69.590 71.690 45.370 1.00 0.00 H +ATOM 1917 HB2 TYR A 130 68.400 72.750 46.240 1.00 0.00 H +ATOM 1918 CG TYR A 130 68.870 70.850 47.300 1.00 0.00 C +ATOM 1919 CD1 TYR A 130 69.980 70.010 47.330 1.00 0.00 C +ATOM 1920 HD1 TYR A 130 70.630 69.970 46.470 1.00 0.00 H +ATOM 1921 CE1 TYR A 130 70.290 69.210 48.440 1.00 0.00 C +ATOM 1922 HE1 TYR A 130 71.150 68.550 48.450 1.00 0.00 H +ATOM 1923 CZ TYR A 130 69.410 69.320 49.530 1.00 0.00 C +ATOM 1924 OH TYR A 130 69.650 68.600 50.660 1.00 0.00 O +ATOM 1925 HH TYR A 130 69.080 68.850 51.390 1.00 0.00 H +ATOM 1926 CE2 TYR A 130 68.340 70.230 49.550 1.00 0.00 C +ATOM 1927 HE2 TYR A 130 67.730 70.310 50.440 1.00 0.00 H +ATOM 1928 CD2 TYR A 130 68.060 71.020 48.430 1.00 0.00 C +ATOM 1929 HD2 TYR A 130 67.240 71.730 48.440 1.00 0.00 H +ATOM 1930 C TYR A 130 67.010 71.850 44.180 1.00 0.00 C +ATOM 1931 O TYR A 130 67.380 71.780 43.010 1.00 0.00 O +ATOM 1932 N ILE A 131 66.090 72.750 44.540 1.00 0.00 N +ATOM 1933 H ILE A 131 65.680 72.650 45.460 1.00 0.00 H +ATOM 1934 CA ILE A 131 65.600 73.870 43.770 1.00 0.00 C +ATOM 1935 HA ILE A 131 66.260 74.050 42.920 1.00 0.00 H +ATOM 1936 CB ILE A 131 64.210 73.500 43.260 1.00 0.00 C +ATOM 1937 HB ILE A 131 63.590 73.200 44.110 1.00 0.00 H +ATOM 1938 CG2 ILE A 131 63.600 74.730 42.600 1.00 0.00 C +ATOM 1939 HG21 ILE A 131 62.660 74.450 42.120 1.00 0.00 H +ATOM 1940 HG22 ILE A 131 63.420 75.490 43.350 1.00 0.00 H +ATOM 1941 HG23 ILE A 131 64.290 75.110 41.840 1.00 0.00 H +ATOM 1942 CG1 ILE A 131 64.300 72.330 42.280 1.00 0.00 C +ATOM 1943 HG13 ILE A 131 64.850 72.650 41.440 1.00 0.00 H +ATOM 1944 HG12 ILE A 131 64.780 71.530 42.760 1.00 0.00 H +ATOM 1945 CD1 ILE A 131 62.930 71.850 41.800 1.00 0.00 C +ATOM 1946 HD11 ILE A 131 63.060 70.970 41.170 1.00 0.00 H +ATOM 1947 HD12 ILE A 131 62.310 71.600 42.660 1.00 0.00 H +ATOM 1948 HD13 ILE A 131 62.450 72.640 41.220 1.00 0.00 H +ATOM 1949 C ILE A 131 65.550 75.130 44.630 1.00 0.00 C +ATOM 1950 O ILE A 131 65.030 75.180 45.740 1.00 0.00 O +ATOM 1951 N VAL A 132 66.130 76.180 44.050 1.00 0.00 N +ATOM 1952 H VAL A 132 66.680 76.030 43.220 1.00 0.00 H +ATOM 1953 CA VAL A 132 66.040 77.550 44.520 1.00 0.00 C +ATOM 1954 HA VAL A 132 65.500 77.540 45.470 1.00 0.00 H +ATOM 1955 CB VAL A 132 67.430 78.130 44.780 1.00 0.00 C +ATOM 1956 HB VAL A 132 67.960 78.220 43.840 1.00 0.00 H +ATOM 1957 CG1 VAL A 132 67.350 79.500 45.450 1.00 0.00 C +ATOM 1958 HG11 VAL A 132 66.740 80.160 44.840 1.00 0.00 H +ATOM 1959 HG12 VAL A 132 66.900 79.400 46.440 1.00 0.00 H +ATOM 1960 HG13 VAL A 132 68.350 79.920 45.550 1.00 0.00 H +ATOM 1961 CG2 VAL A 132 68.190 77.160 45.690 1.00 0.00 C +ATOM 1962 HG21 VAL A 132 68.500 76.290 45.110 1.00 0.00 H +ATOM 1963 HG22 VAL A 132 69.070 77.660 46.090 1.00 0.00 H +ATOM 1964 HG23 VAL A 132 67.540 76.850 46.510 1.00 0.00 H +ATOM 1965 C VAL A 132 65.200 78.320 43.520 1.00 0.00 C +ATOM 1966 O VAL A 132 65.420 78.090 42.330 1.00 0.00 O +ATOM 1967 N VAL A 133 64.330 79.240 43.940 1.00 0.00 N +ATOM 1968 H VAL A 133 64.210 79.440 44.930 1.00 0.00 H +ATOM 1969 CA VAL A 133 63.530 79.970 42.970 1.00 0.00 C +ATOM 1970 HA VAL A 133 63.580 79.400 42.040 1.00 0.00 H +ATOM 1971 CB VAL A 133 62.060 80.090 43.350 1.00 0.00 C +ATOM 1972 HB VAL A 133 62.050 80.640 44.290 1.00 0.00 H +ATOM 1973 CG1 VAL A 133 61.100 80.850 42.440 1.00 0.00 C +ATOM 1974 HG11 VAL A 133 61.370 81.910 42.430 1.00 0.00 H +ATOM 1975 HG12 VAL A 133 61.170 80.450 41.430 1.00 0.00 H +ATOM 1976 HG13 VAL A 133 60.080 80.740 42.810 1.00 0.00 H +ATOM 1977 CG2 VAL A 133 61.470 78.720 43.690 1.00 0.00 C +ATOM 1978 HG21 VAL A 133 62.180 78.160 44.290 1.00 0.00 H +ATOM 1979 HG22 VAL A 133 60.540 78.850 44.240 1.00 0.00 H +ATOM 1980 HG23 VAL A 133 61.270 78.180 42.770 1.00 0.00 H +ATOM 1981 C VAL A 133 64.070 81.360 42.670 1.00 0.00 C +ATOM 1982 O VAL A 133 64.580 82.070 43.540 1.00 0.00 O +ATOM 1983 N PHE A 134 63.830 81.800 41.440 1.00 0.00 N +ATOM 1984 H PHE A 134 63.590 81.130 40.720 1.00 0.00 H +ATOM 1985 CA PHE A 134 63.900 83.190 41.030 1.00 0.00 C +ATOM 1986 HA PHE A 134 63.910 83.810 41.930 1.00 0.00 H +ATOM 1987 CB PHE A 134 65.180 83.500 40.250 1.00 0.00 C +ATOM 1988 HB3 PHE A 134 65.970 83.010 40.730 1.00 0.00 H +ATOM 1989 HB2 PHE A 134 65.100 83.050 39.300 1.00 0.00 H +ATOM 1990 CG PHE A 134 65.550 84.950 40.070 1.00 0.00 C +ATOM 1991 CD1 PHE A 134 66.380 85.520 41.050 1.00 0.00 C +ATOM 1992 HD1 PHE A 134 66.670 84.950 41.920 1.00 0.00 H +ATOM 1993 CE1 PHE A 134 66.810 86.830 40.860 1.00 0.00 C +ATOM 1994 HE1 PHE A 134 67.470 87.260 41.610 1.00 0.00 H +ATOM 1995 CZ PHE A 134 66.440 87.620 39.770 1.00 0.00 C +ATOM 1996 HZ PHE A 134 66.770 88.640 39.690 1.00 0.00 H +ATOM 1997 CE2 PHE A 134 65.630 87.070 38.770 1.00 0.00 C +ATOM 1998 HE2 PHE A 134 65.350 87.620 37.890 1.00 0.00 H +ATOM 1999 CD2 PHE A 134 65.190 85.750 38.980 1.00 0.00 C +ATOM 2000 HD2 PHE A 134 64.520 85.330 38.250 1.00 0.00 H +ATOM 2001 C PHE A 134 62.650 83.560 40.230 1.00 0.00 C +ATOM 2002 O PHE A 134 62.400 83.160 39.090 1.00 0.00 O +ATOM 2003 N MET A 135 61.870 84.400 40.910 1.00 0.00 N +ATOM 2004 H MET A 135 62.060 84.530 41.900 1.00 0.00 H +ATOM 2005 CA MET A 135 60.750 85.140 40.360 1.00 0.00 C +ATOM 2006 HA MET A 135 60.250 84.500 39.630 1.00 0.00 H +ATOM 2007 CB MET A 135 59.760 85.450 41.470 1.00 0.00 C +ATOM 2008 HB3 MET A 135 59.580 84.560 42.050 1.00 0.00 H +ATOM 2009 HB2 MET A 135 60.160 86.220 42.100 1.00 0.00 H +ATOM 2010 CG MET A 135 58.430 85.930 40.900 1.00 0.00 C +ATOM 2011 HG3 MET A 135 58.620 86.550 40.040 1.00 0.00 H +ATOM 2012 HG2 MET A 135 57.890 85.090 40.490 1.00 0.00 H +ATOM 2013 SD MET A 135 57.350 86.820 42.050 1.00 0.00 S +ATOM 2014 CE MET A 135 57.340 85.780 43.530 1.00 0.00 C +ATOM 2015 HE1 MET A 135 58.350 85.670 43.910 1.00 0.00 H +ATOM 2016 HE2 MET A 135 56.710 86.250 44.290 1.00 0.00 H +ATOM 2017 HE3 MET A 135 56.930 84.800 43.280 1.00 0.00 H +ATOM 2018 C MET A 135 61.310 86.350 39.630 1.00 0.00 C +ATOM 2019 O MET A 135 61.470 87.460 40.140 1.00 0.00 O +ATOM 2020 N ASN A 136 61.510 86.100 38.340 1.00 0.00 N +ATOM 2021 H ASN A 136 61.300 85.180 37.970 1.00 0.00 H +ATOM 2022 CA ASN A 136 62.040 87.080 37.410 1.00 0.00 C +ATOM 2023 HA ASN A 136 62.830 87.660 37.880 1.00 0.00 H +ATOM 2024 CB ASN A 136 62.590 86.340 36.190 1.00 0.00 C +ATOM 2025 HB3 ASN A 136 63.260 85.570 36.530 1.00 0.00 H +ATOM 2026 HB2 ASN A 136 61.780 85.870 35.670 1.00 0.00 H +ATOM 2027 CG ASN A 136 63.340 87.250 35.230 1.00 0.00 C +ATOM 2028 OD1 ASN A 136 63.960 88.200 35.710 1.00 0.00 O +ATOM 2029 ND2 ASN A 136 63.450 86.940 33.940 1.00 0.00 N +ATOM 2030 HD21 ASN A 136 63.030 86.090 33.580 1.00 0.00 H +ATOM 2031 HD22 ASN A 136 63.950 87.560 33.310 1.00 0.00 H +ATOM 2032 C ASN A 136 60.920 88.010 36.950 1.00 0.00 C +ATOM 2033 O ASN A 136 59.730 87.810 37.180 1.00 0.00 O +ATOM 2034 N LYS A 137 61.270 89.100 36.260 1.00 0.00 N +ATOM 2035 H LYS A 137 62.250 89.240 36.070 1.00 0.00 H +ATOM 2036 CA LYS A 137 60.390 90.130 35.750 1.00 0.00 C +ATOM 2037 HA LYS A 137 61.030 90.870 35.270 1.00 0.00 H +ATOM 2038 CB LYS A 137 59.590 89.470 34.630 1.00 0.00 C +ATOM 2039 HB3 LYS A 137 59.030 88.730 35.050 1.00 0.00 H +ATOM 2040 HB2 LYS A 137 59.000 90.200 34.220 1.00 0.00 H +ATOM 2041 CG LYS A 137 60.400 88.850 33.500 1.00 0.00 C +ATOM 2042 HG3 LYS A 137 61.070 89.610 33.030 1.00 0.00 H +ATOM 2043 HG2 LYS A 137 61.040 88.010 33.890 1.00 0.00 H +ATOM 2044 CD LYS A 137 59.390 88.320 32.490 1.00 0.00 C +ATOM 2045 HD3 LYS A 137 58.690 87.680 33.000 1.00 0.00 H +ATOM 2046 HD2 LYS A 137 58.860 89.150 32.050 1.00 0.00 H +ATOM 2047 CE LYS A 137 60.080 87.530 31.390 1.00 0.00 C +ATOM 2048 HE3 LYS A 137 60.940 88.090 31.010 1.00 0.00 H +ATOM 2049 HE2 LYS A 137 60.460 86.580 31.790 1.00 0.00 H +ATOM 2050 NZ LYS A 137 59.150 87.260 30.280 1.00 0.00 N +ATOM 2051 HZ1 LYS A 137 58.440 86.610 30.590 1.00 0.00 H +ATOM 2052 HZ2 LYS A 137 58.720 88.120 29.980 1.00 0.00 H +ATOM 2053 HZ3 LYS A 137 59.660 86.850 29.510 1.00 0.00 H +ATOM 2054 C LYS A 137 59.570 90.890 36.790 1.00 0.00 C +ATOM 2055 O LYS A 137 58.500 91.360 36.410 1.00 0.00 O +ATOM 2056 N VAL A 138 59.980 91.000 38.050 1.00 0.00 N +ATOM 2057 H VAL A 138 60.830 90.530 38.360 1.00 0.00 H +ATOM 2058 CA VAL A 138 59.250 91.790 39.020 1.00 0.00 C +ATOM 2059 HA VAL A 138 58.270 91.300 39.060 1.00 0.00 H +ATOM 2060 CB VAL A 138 59.770 91.680 40.450 1.00 0.00 C +ATOM 2061 HB VAL A 138 59.020 92.200 41.050 1.00 0.00 H +ATOM 2062 CG1 VAL A 138 59.710 90.240 40.940 1.00 0.00 C +ATOM 2063 HG11 VAL A 138 58.780 89.780 40.610 1.00 0.00 H +ATOM 2064 HG12 VAL A 138 60.560 89.680 40.530 1.00 0.00 H +ATOM 2065 HG13 VAL A 138 59.760 90.220 42.030 1.00 0.00 H +ATOM 2066 CG2 VAL A 138 61.050 92.480 40.690 1.00 0.00 C +ATOM 2067 HG21 VAL A 138 60.840 93.540 40.610 1.00 0.00 H +ATOM 2068 HG22 VAL A 138 61.440 92.260 41.680 1.00 0.00 H +ATOM 2069 HG23 VAL A 138 61.800 92.200 39.940 1.00 0.00 H +ATOM 2070 C VAL A 138 58.930 93.230 38.660 1.00 0.00 C +ATOM 2071 O VAL A 138 57.970 93.780 39.200 1.00 0.00 O +ATOM 2072 N ASP A 139 59.730 93.850 37.790 1.00 0.00 N +ATOM 2073 H ASP A 139 60.530 93.330 37.460 1.00 0.00 H +ATOM 2074 CA ASP A 139 59.610 95.180 37.240 1.00 0.00 C +ATOM 2075 HA ASP A 139 59.510 95.880 38.070 1.00 0.00 H +ATOM 2076 CB ASP A 139 60.890 95.520 36.490 1.00 0.00 C +ATOM 2077 HB3 ASP A 139 60.790 96.460 36.100 1.00 0.00 H +ATOM 2078 HB2 ASP A 139 61.660 95.510 37.170 1.00 0.00 H +ATOM 2079 CG ASP A 139 61.300 94.590 35.350 1.00 0.00 C +ATOM 2080 OD1 ASP A 139 61.410 93.390 35.660 1.00 0.00 O +ATOM 2081 OD2 ASP A 139 61.460 95.060 34.200 1.00 0.00 O +ATOM 2082 C ASP A 139 58.370 95.340 36.360 1.00 0.00 C +ATOM 2083 O ASP A 139 58.000 96.450 36.000 1.00 0.00 O +ATOM 2084 N MET A 140 57.770 94.230 35.900 1.00 0.00 N +ATOM 2085 H MET A 140 58.250 93.350 35.980 1.00 0.00 H +ATOM 2086 CA MET A 140 56.460 94.230 35.300 1.00 0.00 C +ATOM 2087 HA MET A 140 56.400 95.150 34.720 1.00 0.00 H +ATOM 2088 CB MET A 140 56.390 93.100 34.270 1.00 0.00 C +ATOM 2089 HB3 MET A 140 56.410 92.190 34.790 1.00 0.00 H +ATOM 2090 HB2 MET A 140 55.500 93.210 33.730 1.00 0.00 H +ATOM 2091 CG MET A 140 57.550 93.100 33.270 1.00 0.00 C +ATOM 2092 HG3 MET A 140 58.520 93.000 33.810 1.00 0.00 H +ATOM 2093 HG2 MET A 140 57.520 92.170 32.650 1.00 0.00 H +ATOM 2094 SD MET A 140 57.550 94.570 32.220 1.00 0.00 S +ATOM 2095 CE MET A 140 55.930 94.500 31.420 1.00 0.00 C +ATOM 2096 HE1 MET A 140 55.760 93.490 31.040 1.00 0.00 H +ATOM 2097 HE2 MET A 140 55.160 94.750 32.150 1.00 0.00 H +ATOM 2098 HE3 MET A 140 55.900 95.210 30.600 1.00 0.00 H +ATOM 2099 C MET A 140 55.230 94.250 36.200 1.00 0.00 C +ATOM 2100 O MET A 140 54.160 94.600 35.700 1.00 0.00 O +ATOM 2101 N VAL A 141 55.450 93.950 37.480 1.00 0.00 N +ATOM 2102 H VAL A 141 56.390 93.760 37.810 1.00 0.00 H +ATOM 2103 CA VAL A 141 54.370 93.860 38.450 1.00 0.00 C +ATOM 2104 HA VAL A 141 53.430 94.050 37.930 1.00 0.00 H +ATOM 2105 CB VAL A 141 54.300 92.460 39.050 1.00 0.00 C +ATOM 2106 HB VAL A 141 55.310 92.120 39.280 1.00 0.00 H +ATOM 2107 CG1 VAL A 141 53.450 92.310 40.310 1.00 0.00 C +ATOM 2108 HG11 VAL A 141 53.910 92.860 41.130 1.00 0.00 H +ATOM 2109 HG12 VAL A 141 52.450 92.710 40.120 1.00 0.00 H +ATOM 2110 HG13 VAL A 141 53.370 91.260 40.570 1.00 0.00 H +ATOM 2111 CG2 VAL A 141 53.680 91.480 38.060 1.00 0.00 C +ATOM 2112 HG21 VAL A 141 52.670 91.810 37.810 1.00 0.00 H +ATOM 2113 HG22 VAL A 141 54.280 91.440 37.150 1.00 0.00 H +ATOM 2114 HG23 VAL A 141 53.630 90.490 38.510 1.00 0.00 H +ATOM 2115 C VAL A 141 54.540 94.910 39.540 1.00 0.00 C +ATOM 2116 O VAL A 141 55.400 94.860 40.410 1.00 0.00 O +ATOM 2117 N ASP A 142 53.690 95.930 39.450 1.00 0.00 N +ATOM 2118 H ASP A 142 53.140 96.030 38.600 1.00 0.00 H +ATOM 2119 CA ASP A 142 53.460 96.920 40.480 1.00 0.00 C +ATOM 2120 HA ASP A 142 54.440 97.120 40.920 1.00 0.00 H +ATOM 2121 CB ASP A 142 53.050 98.220 39.790 1.00 0.00 C +ATOM 2122 HB3 ASP A 142 52.860 98.960 40.540 1.00 0.00 H +ATOM 2123 HB2 ASP A 142 53.860 98.570 39.190 1.00 0.00 H +ATOM 2124 CG ASP A 142 51.810 98.070 38.920 1.00 0.00 C +ATOM 2125 OD1 ASP A 142 51.890 97.400 37.870 1.00 0.00 O +ATOM 2126 OD2 ASP A 142 50.730 98.530 39.340 1.00 0.00 O +ATOM 2127 C ASP A 142 52.550 96.580 41.640 1.00 0.00 C +ATOM 2128 O ASP A 142 52.380 97.460 42.480 1.00 0.00 O +ATOM 2129 N ASP A 143 52.040 95.370 41.890 1.00 0.00 N +ATOM 2130 H ASP A 143 52.360 94.640 41.270 1.00 0.00 H +ATOM 2131 CA ASP A 143 51.110 94.870 42.890 1.00 0.00 C +ATOM 2132 HA ASP A 143 50.950 95.680 43.610 1.00 0.00 H +ATOM 2133 CB ASP A 143 49.780 94.600 42.200 1.00 0.00 C +ATOM 2134 HB3 ASP A 143 49.480 95.470 41.640 1.00 0.00 H +ATOM 2135 HB2 ASP A 143 49.900 93.780 41.510 1.00 0.00 H +ATOM 2136 CG ASP A 143 48.690 94.250 43.200 1.00 0.00 C +ATOM 2137 OD1 ASP A 143 48.920 94.220 44.430 1.00 0.00 O +ATOM 2138 OD2 ASP A 143 47.540 94.000 42.770 1.00 0.00 O +ATOM 2139 C ASP A 143 51.750 93.710 43.640 1.00 0.00 C +ATOM 2140 O ASP A 143 51.790 92.600 43.110 1.00 0.00 O +ATOM 2141 N PRO A 144 52.200 93.930 44.880 1.00 0.00 N +ATOM 2142 CD PRO A 144 52.420 95.250 45.430 1.00 0.00 C +ATOM 2143 HD3 PRO A 144 52.810 95.950 44.650 1.00 0.00 H +ATOM 2144 HD2 PRO A 144 51.460 95.680 45.830 1.00 0.00 H +ATOM 2145 CG PRO A 144 53.430 95.080 46.560 1.00 0.00 C +ATOM 2146 HG3 PRO A 144 54.500 95.240 46.190 1.00 0.00 H +ATOM 2147 HG2 PRO A 144 53.260 95.830 47.400 1.00 0.00 H +ATOM 2148 CB PRO A 144 53.200 93.650 47.020 1.00 0.00 C +ATOM 2149 HB3 PRO A 144 54.140 93.190 47.460 1.00 0.00 H +ATOM 2150 HB2 PRO A 144 52.390 93.600 47.820 1.00 0.00 H +ATOM 2151 CA PRO A 144 52.760 92.920 45.750 1.00 0.00 C +ATOM 2152 HA PRO A 144 53.650 92.500 45.270 1.00 0.00 H +ATOM 2153 C PRO A 144 51.820 91.780 46.120 1.00 0.00 C +ATOM 2154 O PRO A 144 52.290 90.740 46.570 1.00 0.00 O +ATOM 2155 N GLU A 145 50.520 91.910 45.860 1.00 0.00 N +ATOM 2156 H GLU A 145 50.140 92.790 45.540 1.00 0.00 H +ATOM 2157 CA GLU A 145 49.620 90.790 46.040 1.00 0.00 C +ATOM 2158 HA GLU A 145 49.830 90.350 47.010 1.00 0.00 H +ATOM 2159 CB GLU A 145 48.170 91.260 46.060 1.00 0.00 C +ATOM 2160 HB3 GLU A 145 48.010 91.790 45.210 1.00 0.00 H +ATOM 2161 HB2 GLU A 145 47.580 90.420 46.100 1.00 0.00 H +ATOM 2162 CG GLU A 145 47.770 92.150 47.240 1.00 0.00 C +ATOM 2163 HG3 GLU A 145 48.310 91.840 48.090 1.00 0.00 H +ATOM 2164 HG2 GLU A 145 48.040 93.150 47.010 1.00 0.00 H +ATOM 2165 CD GLU A 145 46.290 92.120 47.570 1.00 0.00 C +ATOM 2166 OE1 GLU A 145 45.580 93.150 47.580 1.00 0.00 O +ATOM 2167 OE2 GLU A 145 45.830 91.000 47.910 1.00 0.00 O +ATOM 2168 C GLU A 145 49.910 89.720 44.990 1.00 0.00 C +ATOM 2169 O GLU A 145 49.830 88.530 45.270 1.00 0.00 O +ATOM 2170 N LEU A 146 50.280 90.070 43.750 1.00 0.00 N +ATOM 2171 H LEU A 146 50.430 91.050 43.570 1.00 0.00 H +ATOM 2172 CA LEU A 146 50.480 89.190 42.620 1.00 0.00 C +ATOM 2173 HA LEU A 146 49.700 88.440 42.650 1.00 0.00 H +ATOM 2174 CB LEU A 146 50.280 89.980 41.330 1.00 0.00 C +ATOM 2175 HB3 LEU A 146 50.640 90.980 41.470 1.00 0.00 H +ATOM 2176 HB2 LEU A 146 50.820 89.500 40.530 1.00 0.00 H +ATOM 2177 CG LEU A 146 48.800 90.030 40.940 1.00 0.00 C +ATOM 2178 HG LEU A 146 48.450 89.020 40.730 1.00 0.00 H +ATOM 2179 CD1 LEU A 146 47.870 90.690 41.960 1.00 0.00 C +ATOM 2180 HD11 LEU A 146 46.950 91.000 41.460 1.00 0.00 H +ATOM 2181 HD12 LEU A 146 47.630 89.970 42.750 1.00 0.00 H +ATOM 2182 HD13 LEU A 146 48.360 91.560 42.400 1.00 0.00 H +ATOM 2183 CD2 LEU A 146 48.620 90.900 39.700 1.00 0.00 C +ATOM 2184 HD21 LEU A 146 48.960 91.910 39.910 1.00 0.00 H +ATOM 2185 HD22 LEU A 146 49.200 90.480 38.880 1.00 0.00 H +ATOM 2186 HD23 LEU A 146 47.560 90.920 39.420 1.00 0.00 H +ATOM 2187 C LEU A 146 51.800 88.450 42.780 1.00 0.00 C +ATOM 2188 O LEU A 146 51.890 87.240 42.580 1.00 0.00 O +ATOM 2189 N LEU A 147 52.850 89.080 43.320 1.00 0.00 N +ATOM 2190 H LEU A 147 52.750 90.070 43.500 1.00 0.00 H +ATOM 2191 CA LEU A 147 54.130 88.500 43.670 1.00 0.00 C +ATOM 2192 HA LEU A 147 54.480 87.920 42.830 1.00 0.00 H +ATOM 2193 CB LEU A 147 55.200 89.530 44.030 1.00 0.00 C +ATOM 2194 HB3 LEU A 147 54.880 90.060 44.860 1.00 0.00 H +ATOM 2195 HB2 LEU A 147 56.080 89.010 44.240 1.00 0.00 H +ATOM 2196 CG LEU A 147 55.510 90.530 42.920 1.00 0.00 C +ATOM 2197 HG LEU A 147 54.590 90.830 42.430 1.00 0.00 H +ATOM 2198 CD1 LEU A 147 56.250 91.770 43.430 1.00 0.00 C +ATOM 2199 HD11 LEU A 147 57.220 91.480 43.820 1.00 0.00 H +ATOM 2200 HD12 LEU A 147 56.380 92.480 42.620 1.00 0.00 H +ATOM 2201 HD13 LEU A 147 55.660 92.240 44.230 1.00 0.00 H +ATOM 2202 CD2 LEU A 147 56.480 89.980 41.880 1.00 0.00 C +ATOM 2203 HD21 LEU A 147 56.000 89.190 41.310 1.00 0.00 H +ATOM 2204 HD22 LEU A 147 56.780 90.790 41.200 1.00 0.00 H +ATOM 2205 HD23 LEU A 147 57.370 89.580 42.380 1.00 0.00 H +ATOM 2206 C LEU A 147 53.930 87.570 44.860 1.00 0.00 C +ATOM 2207 O LEU A 147 54.370 86.420 44.870 1.00 0.00 O +ATOM 2208 N ASP A 148 53.100 87.880 45.850 1.00 0.00 N +ATOM 2209 H ASP A 148 52.670 88.800 45.860 1.00 0.00 H +ATOM 2210 CA ASP A 148 52.740 86.990 46.930 1.00 0.00 C +ATOM 2211 HA ASP A 148 53.670 86.640 47.370 1.00 0.00 H +ATOM 2212 CB ASP A 148 51.960 87.670 48.060 1.00 0.00 C +ATOM 2213 HB3 ASP A 148 51.390 88.490 47.660 1.00 0.00 H +ATOM 2214 HB2 ASP A 148 51.270 86.960 48.500 1.00 0.00 H +ATOM 2215 CG ASP A 148 52.890 88.190 49.150 1.00 0.00 C +ATOM 2216 OD1 ASP A 148 54.080 88.550 49.000 1.00 0.00 O +ATOM 2217 OD2 ASP A 148 52.360 88.370 50.260 1.00 0.00 O +ATOM 2218 C ASP A 148 51.990 85.750 46.470 1.00 0.00 C +ATOM 2219 O ASP A 148 52.180 84.670 47.020 1.00 0.00 O +ATOM 2220 N LEU A 149 51.130 85.890 45.460 1.00 0.00 N +ATOM 2221 H LEU A 149 50.970 86.810 45.060 1.00 0.00 H +ATOM 2222 CA LEU A 149 50.410 84.770 44.900 1.00 0.00 C +ATOM 2223 HA LEU A 149 50.070 84.140 45.720 1.00 0.00 H +ATOM 2224 CB LEU A 149 49.190 85.370 44.220 1.00 0.00 C +ATOM 2225 HB3 LEU A 149 48.700 86.050 44.900 1.00 0.00 H +ATOM 2226 HB2 LEU A 149 49.500 85.910 43.330 1.00 0.00 H +ATOM 2227 CG LEU A 149 48.210 84.270 43.820 1.00 0.00 C +ATOM 2228 HG LEU A 149 48.610 83.740 42.950 1.00 0.00 H +ATOM 2229 CD1 LEU A 149 47.820 83.230 44.870 1.00 0.00 C +ATOM 2230 HD11 LEU A 149 46.870 82.760 44.580 1.00 0.00 H +ATOM 2231 HD12 LEU A 149 48.590 82.460 44.930 1.00 0.00 H +ATOM 2232 HD13 LEU A 149 47.700 83.710 45.840 1.00 0.00 H +ATOM 2233 CD2 LEU A 149 46.910 84.950 43.410 1.00 0.00 C +ATOM 2234 HD21 LEU A 149 46.250 84.220 42.940 1.00 0.00 H +ATOM 2235 HD22 LEU A 149 46.420 85.360 44.290 1.00 0.00 H +ATOM 2236 HD23 LEU A 149 47.120 85.750 42.710 1.00 0.00 H +ATOM 2237 C LEU A 149 51.220 83.890 43.950 1.00 0.00 C +ATOM 2238 O LEU A 149 50.990 82.680 43.970 1.00 0.00 O +ATOM 2239 N VAL A 150 52.170 84.450 43.200 1.00 0.00 N +ATOM 2240 H VAL A 150 52.240 85.450 43.150 1.00 0.00 H +ATOM 2241 CA VAL A 150 53.120 83.660 42.440 1.00 0.00 C +ATOM 2242 HA VAL A 150 52.540 82.930 41.870 1.00 0.00 H +ATOM 2243 CB VAL A 150 53.880 84.490 41.410 1.00 0.00 C +ATOM 2244 HB VAL A 150 54.320 85.330 41.940 1.00 0.00 H +ATOM 2245 CG1 VAL A 150 55.030 83.730 40.760 1.00 0.00 C +ATOM 2246 HG11 VAL A 150 55.720 83.390 41.530 1.00 0.00 H +ATOM 2247 HG12 VAL A 150 54.640 82.870 40.220 1.00 0.00 H +ATOM 2248 HG13 VAL A 150 55.560 84.380 40.060 1.00 0.00 H +ATOM 2249 CG2 VAL A 150 53.040 85.080 40.280 1.00 0.00 C +ATOM 2250 HG21 VAL A 150 52.590 86.020 40.600 1.00 0.00 H +ATOM 2251 HG22 VAL A 150 53.670 85.260 39.410 1.00 0.00 H +ATOM 2252 HG23 VAL A 150 52.250 84.380 40.010 1.00 0.00 H +ATOM 2253 C VAL A 150 54.020 82.870 43.370 1.00 0.00 C +ATOM 2254 O VAL A 150 54.460 81.760 43.060 1.00 0.00 O +ATOM 2255 N GLU A 151 54.470 83.420 44.500 1.00 0.00 N +ATOM 2256 H GLU A 151 54.300 84.390 44.690 1.00 0.00 H +ATOM 2257 CA GLU A 151 55.210 82.670 45.510 1.00 0.00 C +ATOM 2258 HA GLU A 151 56.080 82.240 45.030 1.00 0.00 H +ATOM 2259 CB GLU A 151 55.680 83.610 46.610 1.00 0.00 C +ATOM 2260 HB3 GLU A 151 56.230 84.450 46.160 1.00 0.00 H +ATOM 2261 HB2 GLU A 151 54.820 84.000 47.150 1.00 0.00 H +ATOM 2262 CG GLU A 151 56.600 82.860 47.560 1.00 0.00 C +ATOM 2263 HG3 GLU A 151 56.020 82.160 48.120 1.00 0.00 H +ATOM 2264 HG2 GLU A 151 57.320 82.320 46.990 1.00 0.00 H +ATOM 2265 CD GLU A 151 57.340 83.770 48.540 1.00 0.00 C +ATOM 2266 OE1 GLU A 151 57.790 84.880 48.190 1.00 0.00 O +ATOM 2267 OE2 GLU A 151 57.520 83.330 49.700 1.00 0.00 O +ATOM 2268 C GLU A 151 54.360 81.530 46.050 1.00 0.00 C +ATOM 2269 O GLU A 151 54.830 80.400 46.080 1.00 0.00 O +ATOM 2270 N MET A 152 53.070 81.820 46.260 1.00 0.00 N +ATOM 2271 H MET A 152 52.730 82.760 46.120 1.00 0.00 H +ATOM 2272 CA MET A 152 52.120 80.810 46.690 1.00 0.00 C +ATOM 2273 HA MET A 152 52.540 80.330 47.570 1.00 0.00 H +ATOM 2274 CB MET A 152 50.770 81.380 47.100 1.00 0.00 C +ATOM 2275 HB3 MET A 152 50.920 82.320 47.630 1.00 0.00 H +ATOM 2276 HB2 MET A 152 50.160 81.550 46.220 1.00 0.00 H +ATOM 2277 CG MET A 152 50.040 80.400 48.020 1.00 0.00 C +ATOM 2278 HG3 MET A 152 49.730 79.630 47.450 1.00 0.00 H +ATOM 2279 HG2 MET A 152 50.730 80.010 48.650 1.00 0.00 H +ATOM 2280 SD MET A 152 48.640 80.930 49.040 1.00 0.00 S +ATOM 2281 CE MET A 152 49.640 81.800 50.260 1.00 0.00 C +ATOM 2282 HE1 MET A 152 50.180 82.620 49.780 1.00 0.00 H +ATOM 2283 HE2 MET A 152 49.000 82.210 51.040 1.00 0.00 H +ATOM 2284 HE3 MET A 152 50.360 81.110 50.710 1.00 0.00 H +ATOM 2285 C MET A 152 51.930 79.720 45.640 1.00 0.00 C +ATOM 2286 O MET A 152 52.100 78.550 45.970 1.00 0.00 O +ATOM 2287 N GLU A 153 51.680 80.040 44.370 1.00 0.00 N +ATOM 2288 H GLU A 153 51.660 81.010 44.100 1.00 0.00 H +ATOM 2289 CA GLU A 153 51.450 79.070 43.320 1.00 0.00 C +ATOM 2290 HA GLU A 153 50.660 78.380 43.630 1.00 0.00 H +ATOM 2291 CB GLU A 153 51.040 79.770 42.030 1.00 0.00 C +ATOM 2292 HB3 GLU A 153 51.690 80.570 41.880 1.00 0.00 H +ATOM 2293 HB2 GLU A 153 51.110 79.080 41.250 1.00 0.00 H +ATOM 2294 CG GLU A 153 49.610 80.330 42.030 1.00 0.00 C +ATOM 2295 HG3 GLU A 153 48.900 79.500 42.120 1.00 0.00 H +ATOM 2296 HG2 GLU A 153 49.480 80.970 42.900 1.00 0.00 H +ATOM 2297 CD GLU A 153 49.330 81.110 40.760 1.00 0.00 C +ATOM 2298 OE1 GLU A 153 49.800 80.660 39.690 1.00 0.00 O +ATOM 2299 OE2 GLU A 153 48.600 82.120 40.820 1.00 0.00 O +ATOM 2300 C GLU A 153 52.730 78.300 43.030 1.00 0.00 C +ATOM 2301 O GLU A 153 52.610 77.150 42.610 1.00 0.00 O +ATOM 2302 N VAL A 154 53.920 78.840 43.290 1.00 0.00 N +ATOM 2303 H VAL A 154 53.930 79.790 43.650 1.00 0.00 H +ATOM 2304 CA VAL A 154 55.220 78.230 43.110 1.00 0.00 C +ATOM 2305 HA VAL A 154 55.140 77.690 42.160 1.00 0.00 H +ATOM 2306 CB VAL A 154 56.360 79.220 42.890 1.00 0.00 C +ATOM 2307 HB VAL A 154 56.220 80.030 43.600 1.00 0.00 H +ATOM 2308 CG1 VAL A 154 57.780 78.700 43.100 1.00 0.00 C +ATOM 2309 HG11 VAL A 154 58.490 79.440 42.740 1.00 0.00 H +ATOM 2310 HG12 VAL A 154 57.950 78.510 44.160 1.00 0.00 H +ATOM 2311 HG13 VAL A 154 57.910 77.770 42.540 1.00 0.00 H +ATOM 2312 CG2 VAL A 154 56.170 79.810 41.500 1.00 0.00 C +ATOM 2313 HG21 VAL A 154 56.660 79.170 40.760 1.00 0.00 H +ATOM 2314 HG22 VAL A 154 55.110 79.880 41.270 1.00 0.00 H +ATOM 2315 HG23 VAL A 154 56.620 80.810 41.460 1.00 0.00 H +ATOM 2316 C VAL A 154 55.600 77.150 44.120 1.00 0.00 C +ATOM 2317 O VAL A 154 56.170 76.150 43.700 1.00 0.00 O +ATOM 2318 N ARG A 155 55.350 77.430 45.400 1.00 0.00 N +ATOM 2319 H ARG A 155 54.920 78.320 45.600 1.00 0.00 H +ATOM 2320 CA ARG A 155 55.610 76.620 46.570 1.00 0.00 C +ATOM 2321 HA ARG A 155 56.660 76.320 46.540 1.00 0.00 H +ATOM 2322 CB ARG A 155 55.360 77.320 47.900 1.00 0.00 C +ATOM 2323 HB3 ARG A 155 54.410 77.800 47.870 1.00 0.00 H +ATOM 2324 HB2 ARG A 155 55.370 76.590 48.680 1.00 0.00 H +ATOM 2325 CG ARG A 155 56.430 78.370 48.200 1.00 0.00 C +ATOM 2326 HG3 ARG A 155 57.390 77.920 48.080 1.00 0.00 H +ATOM 2327 HG2 ARG A 155 56.310 79.180 47.510 1.00 0.00 H +ATOM 2328 CD ARG A 155 56.310 78.910 49.620 1.00 0.00 C +ATOM 2329 HD3 ARG A 155 55.280 79.220 49.810 1.00 0.00 H +ATOM 2330 HD2 ARG A 155 56.550 78.120 50.340 1.00 0.00 H +ATOM 2331 NE ARG A 155 57.210 80.050 49.810 1.00 0.00 N +ATOM 2332 HE ARG A 155 56.740 80.940 49.850 1.00 0.00 H +ATOM 2333 CZ ARG A 155 58.540 80.100 49.950 1.00 0.00 C +ATOM 2334 NH1 ARG A 155 59.300 79.000 49.840 1.00 0.00 N +ATOM 2335 HH11 ARG A 155 58.860 78.100 49.650 1.00 0.00 H +ATOM 2336 HH12 ARG A 155 60.300 79.060 49.940 1.00 0.00 H +ATOM 2337 NH2 ARG A 155 59.230 81.220 50.200 1.00 0.00 N +ATOM 2338 HH21 ARG A 155 58.730 82.100 50.310 1.00 0.00 H +ATOM 2339 HH22 ARG A 155 60.230 81.200 50.290 1.00 0.00 H +ATOM 2340 C ARG A 155 54.770 75.360 46.480 1.00 0.00 C +ATOM 2341 O ARG A 155 55.270 74.280 46.770 1.00 0.00 O +ATOM 2342 N ASP A 156 53.510 75.530 46.060 1.00 0.00 N +ATOM 2343 H ASP A 156 53.180 76.450 45.790 1.00 0.00 H +ATOM 2344 CA ASP A 156 52.580 74.420 45.990 1.00 0.00 C +ATOM 2345 HA ASP A 156 52.620 73.850 46.920 1.00 0.00 H +ATOM 2346 CB ASP A 156 51.190 75.020 45.820 1.00 0.00 C +ATOM 2347 HB3 ASP A 156 50.990 75.710 46.630 1.00 0.00 H +ATOM 2348 HB2 ASP A 156 51.140 75.570 44.890 1.00 0.00 H +ATOM 2349 CG ASP A 156 50.120 73.930 45.810 1.00 0.00 C +ATOM 2350 OD1 ASP A 156 49.480 73.780 46.870 1.00 0.00 O +ATOM 2351 OD2 ASP A 156 49.970 73.210 44.800 1.00 0.00 O +ATOM 2352 C ASP A 156 52.960 73.520 44.830 1.00 0.00 C +ATOM 2353 O ASP A 156 52.950 72.290 44.950 1.00 0.00 O +ATOM 2354 N LEU A 157 53.450 74.020 43.690 1.00 0.00 N +ATOM 2355 H LEU A 157 53.460 75.020 43.560 1.00 0.00 H +ATOM 2356 CA LEU A 157 53.960 73.210 42.600 1.00 0.00 C +ATOM 2357 HA LEU A 157 53.180 72.500 42.340 1.00 0.00 H +ATOM 2358 CB LEU A 157 54.290 73.990 41.330 1.00 0.00 C +ATOM 2359 HB3 LEU A 157 54.410 74.930 41.610 1.00 0.00 H +ATOM 2360 HB2 LEU A 157 55.110 73.600 40.960 1.00 0.00 H +ATOM 2361 CG LEU A 157 53.280 74.020 40.180 1.00 0.00 C +ATOM 2362 HG LEU A 157 52.430 74.600 40.550 1.00 0.00 H +ATOM 2363 CD1 LEU A 157 53.880 74.850 39.050 1.00 0.00 C +ATOM 2364 HD11 LEU A 157 54.780 74.350 38.670 1.00 0.00 H +ATOM 2365 HD12 LEU A 157 53.150 74.940 38.240 1.00 0.00 H +ATOM 2366 HD13 LEU A 157 54.140 75.840 39.420 1.00 0.00 H +ATOM 2367 CD2 LEU A 157 52.720 72.650 39.830 1.00 0.00 C +ATOM 2368 HD21 LEU A 157 53.510 71.900 39.910 1.00 0.00 H +ATOM 2369 HD22 LEU A 157 51.910 72.400 40.510 1.00 0.00 H +ATOM 2370 HD23 LEU A 157 52.340 72.670 38.800 1.00 0.00 H +ATOM 2371 C LEU A 157 55.160 72.400 43.090 1.00 0.00 C +ATOM 2372 O LEU A 157 55.490 71.340 42.550 1.00 0.00 O +ATOM 2373 N LEU A 158 55.990 72.950 43.970 1.00 0.00 N +ATOM 2374 H LEU A 158 55.840 73.880 44.330 1.00 0.00 H +ATOM 2375 CA LEU A 158 57.140 72.190 44.410 1.00 0.00 C +ATOM 2376 HA LEU A 158 57.610 71.720 43.550 1.00 0.00 H +ATOM 2377 CB LEU A 158 58.110 73.210 45.000 1.00 0.00 C +ATOM 2378 HB3 LEU A 158 57.550 73.940 45.420 1.00 0.00 H +ATOM 2379 HB2 LEU A 158 58.670 72.720 45.700 1.00 0.00 H +ATOM 2380 CG LEU A 158 59.080 73.880 44.030 1.00 0.00 C +ATOM 2381 HG LEU A 158 58.550 74.400 43.240 1.00 0.00 H +ATOM 2382 CD1 LEU A 158 59.870 74.860 44.900 1.00 0.00 C +ATOM 2383 HD11 LEU A 158 60.430 74.310 45.650 1.00 0.00 H +ATOM 2384 HD12 LEU A 158 60.560 75.420 44.270 1.00 0.00 H +ATOM 2385 HD13 LEU A 158 59.180 75.540 45.390 1.00 0.00 H +ATOM 2386 CD2 LEU A 158 60.020 72.830 43.460 1.00 0.00 C +ATOM 2387 HD21 LEU A 158 59.520 72.290 42.650 1.00 0.00 H +ATOM 2388 HD22 LEU A 158 60.910 73.320 43.060 1.00 0.00 H +ATOM 2389 HD23 LEU A 158 60.310 72.130 44.240 1.00 0.00 H +ATOM 2390 C LEU A 158 56.650 71.090 45.350 1.00 0.00 C +ATOM 2391 O LEU A 158 56.980 69.920 45.160 1.00 0.00 O +ATOM 2392 N ASN A 159 55.770 71.380 46.300 1.00 0.00 N +ATOM 2393 H ASN A 159 55.500 72.340 46.450 1.00 0.00 H +ATOM 2394 CA ASN A 159 55.160 70.390 47.170 1.00 0.00 C +ATOM 2395 HA ASN A 159 55.950 69.900 47.730 1.00 0.00 H +ATOM 2396 CB ASN A 159 54.250 71.100 48.170 1.00 0.00 C +ATOM 2397 HB3 ASN A 159 53.750 71.890 47.670 1.00 0.00 H +ATOM 2398 HB2 ASN A 159 53.530 70.410 48.530 1.00 0.00 H +ATOM 2399 CG ASN A 159 55.000 71.690 49.360 1.00 0.00 C +ATOM 2400 OD1 ASN A 159 56.150 71.350 49.630 1.00 0.00 O +ATOM 2401 ND2 ASN A 159 54.360 72.530 50.180 1.00 0.00 N +ATOM 2402 HD21 ASN A 159 53.400 72.780 50.000 1.00 0.00 H +ATOM 2403 HD22 ASN A 159 54.840 72.930 50.970 1.00 0.00 H +ATOM 2404 C ASN A 159 54.310 69.310 46.510 1.00 0.00 C +ATOM 2405 O ASN A 159 54.170 68.220 47.070 1.00 0.00 O +ATOM 2406 N GLN A 160 53.870 69.630 45.300 1.00 0.00 N +ATOM 2407 H GLN A 160 53.940 70.570 44.920 1.00 0.00 H +ATOM 2408 CA GLN A 160 53.250 68.570 44.530 1.00 0.00 C +ATOM 2409 HA GLN A 160 52.500 68.100 45.160 1.00 0.00 H +ATOM 2410 CB GLN A 160 52.530 69.240 43.370 1.00 0.00 C +ATOM 2411 HB3 GLN A 160 53.000 70.180 43.160 1.00 0.00 H +ATOM 2412 HB2 GLN A 160 52.590 68.600 42.500 1.00 0.00 H +ATOM 2413 CG GLN A 160 51.060 69.490 43.700 1.00 0.00 C +ATOM 2414 HG3 GLN A 160 50.560 68.530 43.940 1.00 0.00 H +ATOM 2415 HG2 GLN A 160 50.970 70.130 44.590 1.00 0.00 H +ATOM 2416 CD GLN A 160 50.380 70.150 42.500 1.00 0.00 C +ATOM 2417 OE1 GLN A 160 50.200 69.620 41.410 1.00 0.00 O +ATOM 2418 NE2 GLN A 160 49.990 71.420 42.610 1.00 0.00 N +ATOM 2419 HE21 GLN A 160 50.150 71.930 43.470 1.00 0.00 H +ATOM 2420 HE22 GLN A 160 49.540 71.870 41.830 1.00 0.00 H +ATOM 2421 C GLN A 160 54.170 67.480 44.000 1.00 0.00 C +ATOM 2422 O GLN A 160 53.670 66.380 43.770 1.00 0.00 O +ATOM 2423 N TYR A 161 55.460 67.740 43.820 1.00 0.00 N +ATOM 2424 H TYR A 161 55.810 68.660 44.060 1.00 0.00 H +ATOM 2425 CA TYR A 161 56.430 66.800 43.300 1.00 0.00 C +ATOM 2426 HA TYR A 161 55.900 65.880 43.060 1.00 0.00 H +ATOM 2427 CB TYR A 161 56.910 67.410 41.990 1.00 0.00 C +ATOM 2428 HB3 TYR A 161 57.250 68.420 42.170 1.00 0.00 H +ATOM 2429 HB2 TYR A 161 57.780 66.880 41.640 1.00 0.00 H +ATOM 2430 CG TYR A 161 55.870 67.430 40.890 1.00 0.00 C +ATOM 2431 CD1 TYR A 161 55.530 66.300 40.130 1.00 0.00 C +ATOM 2432 HD1 TYR A 161 56.160 65.420 40.170 1.00 0.00 H +ATOM 2433 CE1 TYR A 161 54.390 66.280 39.320 1.00 0.00 C +ATOM 2434 HE1 TYR A 161 54.160 65.390 38.750 1.00 0.00 H +ATOM 2435 CZ TYR A 161 53.540 67.400 39.220 1.00 0.00 C +ATOM 2436 OH TYR A 161 52.380 67.350 38.500 1.00 0.00 O +ATOM 2437 HH TYR A 161 52.050 66.460 38.390 1.00 0.00 H +ATOM 2438 CE2 TYR A 161 53.820 68.520 40.040 1.00 0.00 C +ATOM 2439 HE2 TYR A 161 53.140 69.360 40.070 1.00 0.00 H +ATOM 2440 CD2 TYR A 161 54.990 68.510 40.810 1.00 0.00 C +ATOM 2441 HD2 TYR A 161 55.220 69.390 41.370 1.00 0.00 H +ATOM 2442 C TYR A 161 57.510 66.440 44.310 1.00 0.00 C +ATOM 2443 O TYR A 161 58.600 66.090 43.860 1.00 0.00 O +ATOM 2444 N GLU A 162 57.150 66.460 45.600 1.00 0.00 N +ATOM 2445 H GLU A 162 56.200 66.710 45.820 1.00 0.00 H +ATOM 2446 CA GLU A 162 58.010 66.150 46.720 1.00 0.00 C +ATOM 2447 HA GLU A 162 57.450 66.350 47.640 1.00 0.00 H +ATOM 2448 CB GLU A 162 58.320 64.650 46.680 1.00 0.00 C +ATOM 2449 HB3 GLU A 162 58.850 64.490 45.820 1.00 0.00 H +ATOM 2450 HB2 GLU A 162 58.870 64.440 47.510 1.00 0.00 H +ATOM 2451 CG GLU A 162 57.130 63.700 46.660 1.00 0.00 C +ATOM 2452 HG3 GLU A 162 56.550 63.890 47.510 1.00 0.00 H +ATOM 2453 HG2 GLU A 162 56.570 63.910 45.810 1.00 0.00 H +ATOM 2454 CD GLU A 162 57.480 62.220 46.650 1.00 0.00 C +ATOM 2455 OE1 GLU A 162 58.380 61.760 45.910 1.00 0.00 O +ATOM 2456 OE2 GLU A 162 56.790 61.450 47.350 1.00 0.00 O +ATOM 2457 C GLU A 162 59.300 66.960 46.770 1.00 0.00 C +ATOM 2458 O GLU A 162 60.320 66.450 47.230 1.00 0.00 O +ATOM 2459 N PHE A 163 59.220 68.260 46.490 1.00 0.00 N +ATOM 2460 H PHE A 163 58.450 68.600 45.940 1.00 0.00 H +ATOM 2461 CA PHE A 163 60.190 69.240 46.940 1.00 0.00 C +ATOM 2462 HA PHE A 163 61.080 68.700 47.240 1.00 0.00 H +ATOM 2463 CB PHE A 163 60.560 70.080 45.710 1.00 0.00 C +ATOM 2464 HB3 PHE A 163 59.680 70.330 45.210 1.00 0.00 H +ATOM 2465 HB2 PHE A 163 60.970 70.980 46.050 1.00 0.00 H +ATOM 2466 CG PHE A 163 61.520 69.480 44.710 1.00 0.00 C +ATOM 2467 CD1 PHE A 163 62.870 69.310 45.040 1.00 0.00 C +ATOM 2468 HD1 PHE A 163 63.200 69.560 46.040 1.00 0.00 H +ATOM 2469 CE1 PHE A 163 63.810 68.840 44.110 1.00 0.00 C +ATOM 2470 HE1 PHE A 163 64.840 68.690 44.370 1.00 0.00 H +ATOM 2471 CZ PHE A 163 63.320 68.580 42.830 1.00 0.00 C +ATOM 2472 HZ PHE A 163 64.020 68.220 42.090 1.00 0.00 H +ATOM 2473 CE2 PHE A 163 61.990 68.750 42.420 1.00 0.00 C +ATOM 2474 HE2 PHE A 163 61.660 68.530 41.420 1.00 0.00 H +ATOM 2475 CD2 PHE A 163 61.100 69.220 43.400 1.00 0.00 C +ATOM 2476 HD2 PHE A 163 60.070 69.390 43.140 1.00 0.00 H +ATOM 2477 C PHE A 163 59.670 69.990 48.160 1.00 0.00 C +ATOM 2478 O PHE A 163 58.470 70.240 48.210 1.00 0.00 O +ATOM 2479 N PRO A 164 60.550 70.450 49.050 1.00 0.00 N +ATOM 2480 CD PRO A 164 61.970 70.140 49.110 1.00 0.00 C +ATOM 2481 HD3 PRO A 164 62.120 69.050 49.160 1.00 0.00 H +ATOM 2482 HD2 PRO A 164 62.490 70.530 48.210 1.00 0.00 H +ATOM 2483 CG PRO A 164 62.520 70.810 50.370 1.00 0.00 C +ATOM 2484 HG3 PRO A 164 63.250 70.140 50.910 1.00 0.00 H +ATOM 2485 HG2 PRO A 164 63.060 71.770 50.120 1.00 0.00 H +ATOM 2486 CB PRO A 164 61.290 71.090 51.240 1.00 0.00 C +ATOM 2487 HB3 PRO A 164 61.080 70.230 51.970 1.00 0.00 H +ATOM 2488 HB2 PRO A 164 61.420 72.040 51.860 1.00 0.00 H +ATOM 2489 CA PRO A 164 60.180 71.240 50.200 1.00 0.00 C +ATOM 2490 HA PRO A 164 59.290 70.780 50.630 1.00 0.00 H +ATOM 2491 C PRO A 164 59.790 72.650 49.780 1.00 0.00 C +ATOM 2492 O PRO A 164 60.570 73.590 49.930 1.00 0.00 O +ATOM 2493 N GLY A 165 58.540 72.770 49.330 1.00 0.00 N +ATOM 2494 H GLY A 165 57.940 71.950 49.270 1.00 0.00 H +ATOM 2495 CA GLY A 165 57.980 74.040 48.930 1.00 0.00 C +ATOM 2496 HA3 GLY A 165 58.450 74.310 48.080 1.00 0.00 H +ATOM 2497 HA2 GLY A 165 56.990 73.900 48.770 1.00 0.00 H +ATOM 2498 C GLY A 165 58.100 75.220 49.890 1.00 0.00 C +ATOM 2499 O GLY A 165 58.650 76.260 49.530 1.00 0.00 O +ATOM 2500 N ASP A 166 57.600 74.910 51.090 1.00 0.00 N +ATOM 2501 H ASP A 166 57.150 74.020 51.220 1.00 0.00 H +ATOM 2502 CA ASP A 166 57.650 75.790 52.240 1.00 0.00 C +ATOM 2503 HA ASP A 166 57.090 76.700 52.000 1.00 0.00 H +ATOM 2504 CB ASP A 166 56.880 75.050 53.330 1.00 0.00 C +ATOM 2505 HB3 ASP A 166 57.300 74.050 53.440 1.00 0.00 H +ATOM 2506 HB2 ASP A 166 57.010 75.560 54.270 1.00 0.00 H +ATOM 2507 CG ASP A 166 55.400 74.930 53.010 1.00 0.00 C +ATOM 2508 OD1 ASP A 166 54.690 75.920 53.310 1.00 0.00 O +ATOM 2509 OD2 ASP A 166 54.940 73.920 52.440 1.00 0.00 O +ATOM 2510 C ASP A 166 59.040 76.200 52.690 1.00 0.00 C +ATOM 2511 O ASP A 166 59.170 77.230 53.350 1.00 0.00 O +ATOM 2512 N GLU A 167 60.140 75.540 52.330 1.00 0.00 N +ATOM 2513 H GLU A 167 60.060 74.710 51.760 1.00 0.00 H +ATOM 2514 CA GLU A 167 61.480 75.950 52.710 1.00 0.00 C +ATOM 2515 HA GLU A 167 61.400 76.680 53.510 1.00 0.00 H +ATOM 2516 CB GLU A 167 62.260 74.740 53.220 1.00 0.00 C +ATOM 2517 HB3 GLU A 167 62.430 74.060 52.400 1.00 0.00 H +ATOM 2518 HB2 GLU A 167 63.200 75.070 53.630 1.00 0.00 H +ATOM 2519 CG GLU A 167 61.470 74.020 54.310 1.00 0.00 C +ATOM 2520 HG3 GLU A 167 61.160 74.740 55.030 1.00 0.00 H +ATOM 2521 HG2 GLU A 167 60.610 73.600 53.870 1.00 0.00 H +ATOM 2522 CD GLU A 167 62.230 72.920 55.030 1.00 0.00 C +ATOM 2523 OE1 GLU A 167 63.280 72.390 54.620 1.00 0.00 O +ATOM 2524 OE2 GLU A 167 61.700 72.420 56.040 1.00 0.00 O +ATOM 2525 C GLU A 167 62.300 76.570 51.580 1.00 0.00 C +ATOM 2526 O GLU A 167 63.190 77.340 51.930 1.00 0.00 O +ATOM 2527 N VAL A 168 61.970 76.360 50.300 1.00 0.00 N +ATOM 2528 H VAL A 168 61.130 75.860 50.050 1.00 0.00 H +ATOM 2529 CA VAL A 168 62.840 76.880 49.270 1.00 0.00 C +ATOM 2530 HA VAL A 168 63.830 76.450 49.480 1.00 0.00 H +ATOM 2531 CB VAL A 168 62.510 76.460 47.840 1.00 0.00 C +ATOM 2532 HB VAL A 168 63.240 76.950 47.200 1.00 0.00 H +ATOM 2533 CG1 VAL A 168 62.590 74.970 47.540 1.00 0.00 C +ATOM 2534 HG11 VAL A 168 63.570 74.600 47.810 1.00 0.00 H +ATOM 2535 HG12 VAL A 168 61.830 74.440 48.110 1.00 0.00 H +ATOM 2536 HG13 VAL A 168 62.420 74.810 46.470 1.00 0.00 H +ATOM 2537 CG2 VAL A 168 61.130 76.830 47.280 1.00 0.00 C +ATOM 2538 HG21 VAL A 168 60.390 76.140 47.680 1.00 0.00 H +ATOM 2539 HG22 VAL A 168 60.880 77.850 47.580 1.00 0.00 H +ATOM 2540 HG23 VAL A 168 61.150 76.760 46.200 1.00 0.00 H +ATOM 2541 C VAL A 168 63.040 78.390 49.290 1.00 0.00 C +ATOM 2542 O VAL A 168 62.070 79.130 49.450 1.00 0.00 O +ATOM 2543 N PRO A 169 64.260 78.920 49.200 1.00 0.00 N +ATOM 2544 CD PRO A 169 65.550 78.260 49.200 1.00 0.00 C +ATOM 2545 HD3 PRO A 169 65.560 77.390 49.920 1.00 0.00 H +ATOM 2546 HD2 PRO A 169 65.800 77.850 48.170 1.00 0.00 H +ATOM 2547 CG PRO A 169 66.530 79.340 49.620 1.00 0.00 C +ATOM 2548 HG3 PRO A 169 66.730 79.300 50.720 1.00 0.00 H +ATOM 2549 HG2 PRO A 169 67.510 79.220 49.090 1.00 0.00 H +ATOM 2550 CB PRO A 169 65.870 80.670 49.240 1.00 0.00 C +ATOM 2551 HB3 PRO A 169 66.020 81.430 50.050 1.00 0.00 H +ATOM 2552 HB2 PRO A 169 66.320 81.070 48.290 1.00 0.00 H +ATOM 2553 CA PRO A 169 64.390 80.350 49.050 1.00 0.00 C +ATOM 2554 HA PRO A 169 63.820 80.850 49.830 1.00 0.00 H +ATOM 2555 C PRO A 169 63.830 80.740 47.690 1.00 0.00 C +ATOM 2556 O PRO A 169 64.300 80.370 46.620 1.00 0.00 O +ATOM 2557 N VAL A 170 62.840 81.640 47.740 1.00 0.00 N +ATOM 2558 H VAL A 170 62.440 81.860 48.650 1.00 0.00 H +ATOM 2559 CA VAL A 170 62.260 82.340 46.610 1.00 0.00 C +ATOM 2560 HA VAL A 170 62.580 81.820 45.710 1.00 0.00 H +ATOM 2561 CB VAL A 170 60.740 82.280 46.670 1.00 0.00 C +ATOM 2562 HB VAL A 170 60.430 82.770 47.590 1.00 0.00 H +ATOM 2563 CG1 VAL A 170 60.110 83.030 45.510 1.00 0.00 C +ATOM 2564 HG11 VAL A 170 59.030 82.860 45.500 1.00 0.00 H +ATOM 2565 HG12 VAL A 170 60.300 84.100 45.610 1.00 0.00 H +ATOM 2566 HG13 VAL A 170 60.530 82.670 44.570 1.00 0.00 H +ATOM 2567 CG2 VAL A 170 60.210 80.850 46.710 1.00 0.00 C +ATOM 2568 HG21 VAL A 170 59.610 80.710 47.610 1.00 0.00 H +ATOM 2569 HG22 VAL A 170 59.590 80.670 45.830 1.00 0.00 H +ATOM 2570 HG23 VAL A 170 61.040 80.150 46.720 1.00 0.00 H +ATOM 2571 C VAL A 170 62.760 83.770 46.530 1.00 0.00 C +ATOM 2572 O VAL A 170 62.490 84.510 47.470 1.00 0.00 O +ATOM 2573 N ILE A 171 63.500 84.180 45.490 1.00 0.00 N +ATOM 2574 H ILE A 171 63.700 83.510 44.760 1.00 0.00 H +ATOM 2575 CA ILE A 171 64.050 85.510 45.320 1.00 0.00 C +ATOM 2576 HA ILE A 171 63.970 86.030 46.270 1.00 0.00 H +ATOM 2577 CB ILE A 171 65.520 85.510 44.900 1.00 0.00 C +ATOM 2578 HB ILE A 171 65.640 84.760 44.120 1.00 0.00 H +ATOM 2579 CG2 ILE A 171 65.980 86.850 44.330 1.00 0.00 C +ATOM 2580 HG21 ILE A 171 67.050 86.820 44.140 1.00 0.00 H +ATOM 2581 HG22 ILE A 171 65.450 87.050 43.400 1.00 0.00 H +ATOM 2582 HG23 ILE A 171 65.760 87.640 45.050 1.00 0.00 H +ATOM 2583 CG1 ILE A 171 66.480 85.160 46.030 1.00 0.00 C +ATOM 2584 HG13 ILE A 171 67.440 85.480 45.750 1.00 0.00 H +ATOM 2585 HG12 ILE A 171 66.170 85.660 46.890 1.00 0.00 H +ATOM 2586 CD1 ILE A 171 66.560 83.670 46.350 1.00 0.00 C +ATOM 2587 HD11 ILE A 171 66.460 83.100 45.430 1.00 0.00 H +ATOM 2588 HD12 ILE A 171 67.510 83.450 46.820 1.00 0.00 H +ATOM 2589 HD13 ILE A 171 65.750 83.410 47.030 1.00 0.00 H +ATOM 2590 C ILE A 171 63.230 86.270 44.290 1.00 0.00 C +ATOM 2591 O ILE A 171 62.980 85.730 43.220 1.00 0.00 O +ATOM 2592 N ARG A 172 62.850 87.510 44.620 1.00 0.00 N +ATOM 2593 H ARG A 172 63.060 87.860 45.540 1.00 0.00 H +ATOM 2594 CA ARG A 172 62.150 88.410 43.730 1.00 0.00 C +ATOM 2595 HA ARG A 172 61.580 87.830 43.000 1.00 0.00 H +ATOM 2596 CB ARG A 172 61.180 89.200 44.610 1.00 0.00 C +ATOM 2597 HB3 ARG A 172 61.740 89.740 45.350 1.00 0.00 H +ATOM 2598 HB2 ARG A 172 60.640 89.900 43.990 1.00 0.00 H +ATOM 2599 CG ARG A 172 60.190 88.270 45.300 1.00 0.00 C +ATOM 2600 HG3 ARG A 172 59.660 87.680 44.550 1.00 0.00 H +ATOM 2601 HG2 ARG A 172 60.720 87.600 45.960 1.00 0.00 H +ATOM 2602 CD ARG A 172 59.190 89.100 46.100 1.00 0.00 C +ATOM 2603 HD3 ARG A 172 59.720 89.790 46.840 1.00 0.00 H +ATOM 2604 HD2 ARG A 172 58.570 89.790 45.420 1.00 0.00 H +ATOM 2605 NE ARG A 172 58.340 88.120 46.780 1.00 0.00 N +ATOM 2606 HE ARG A 172 58.760 87.210 46.900 1.00 0.00 H +ATOM 2607 CZ ARG A 172 57.100 88.270 47.270 1.00 0.00 C +ATOM 2608 NH1 ARG A 172 56.460 89.450 47.260 1.00 0.00 N +ATOM 2609 HH11 ARG A 172 56.910 90.270 46.890 1.00 0.00 H +ATOM 2610 HH12 ARG A 172 55.520 89.520 47.640 1.00 0.00 H +ATOM 2611 NH2 ARG A 172 56.400 87.280 47.830 1.00 0.00 N +ATOM 2612 HH21 ARG A 172 56.800 86.360 47.910 1.00 0.00 H +ATOM 2613 HH22 ARG A 172 55.470 87.460 48.180 1.00 0.00 H +ATOM 2614 C ARG A 172 63.160 89.280 43.010 1.00 0.00 C +ATOM 2615 O ARG A 172 63.980 89.920 43.670 1.00 0.00 O +ATOM 2616 N GLY A 173 63.150 89.370 41.670 1.00 0.00 N +ATOM 2617 H GLY A 173 62.520 88.780 41.140 1.00 0.00 H +ATOM 2618 CA GLY A 173 64.010 90.280 40.950 1.00 0.00 C +ATOM 2619 HA3 GLY A 173 64.000 91.210 41.450 1.00 0.00 H +ATOM 2620 HA2 GLY A 173 64.990 89.880 40.960 1.00 0.00 H +ATOM 2621 C GLY A 173 63.600 90.500 39.500 1.00 0.00 C +ATOM 2622 O GLY A 173 62.590 90.050 38.960 1.00 0.00 O +ATOM 2623 N SER A 174 64.600 91.130 38.900 1.00 0.00 N +ATOM 2624 H SER A 174 65.380 91.500 39.420 1.00 0.00 H +ATOM 2625 CA SER A 174 64.580 91.310 37.460 1.00 0.00 C +ATOM 2626 HA SER A 174 63.860 90.610 37.030 1.00 0.00 H +ATOM 2627 CB SER A 174 64.130 92.730 37.120 1.00 0.00 C +ATOM 2628 HB3 SER A 174 63.170 92.870 37.510 1.00 0.00 H +ATOM 2629 HB2 SER A 174 64.810 93.410 37.560 1.00 0.00 H +ATOM 2630 OG SER A 174 64.090 92.990 35.730 1.00 0.00 O +ATOM 2631 HG SER A 174 63.170 93.030 35.460 1.00 0.00 H +ATOM 2632 C SER A 174 65.920 91.100 36.760 1.00 0.00 C +ATOM 2633 O SER A 174 66.870 91.850 36.990 1.00 0.00 O +ATOM 2634 N ALA A 175 66.110 89.990 36.050 1.00 0.00 N +ATOM 2635 H ALA A 175 65.340 89.380 35.830 1.00 0.00 H +ATOM 2636 CA ALA A 175 67.440 89.640 35.580 1.00 0.00 C +ATOM 2637 HA ALA A 175 68.150 89.640 36.410 1.00 0.00 H +ATOM 2638 CB ALA A 175 67.290 88.240 35.000 1.00 0.00 C +ATOM 2639 HB1 ALA A 175 68.200 87.970 34.460 1.00 0.00 H +ATOM 2640 HB2 ALA A 175 67.130 87.530 35.810 1.00 0.00 H +ATOM 2641 HB3 ALA A 175 66.440 88.220 34.320 1.00 0.00 H +ATOM 2642 C ALA A 175 67.880 90.630 34.510 1.00 0.00 C +ATOM 2643 O ALA A 175 69.070 90.900 34.340 1.00 0.00 O +ATOM 2644 N LEU A 176 66.910 91.190 33.780 1.00 0.00 N +ATOM 2645 H LEU A 176 65.970 90.850 33.930 1.00 0.00 H +ATOM 2646 CA LEU A 176 67.020 92.230 32.780 1.00 0.00 C +ATOM 2647 HA LEU A 176 67.790 91.900 32.090 1.00 0.00 H +ATOM 2648 CB LEU A 176 65.740 92.340 31.950 1.00 0.00 C +ATOM 2649 HB3 LEU A 176 65.440 91.370 31.670 1.00 0.00 H +ATOM 2650 HB2 LEU A 176 64.990 92.800 32.540 1.00 0.00 H +ATOM 2651 CG LEU A 176 65.930 93.170 30.680 1.00 0.00 C +ATOM 2652 HG LEU A 176 65.980 94.220 30.980 1.00 0.00 H +ATOM 2653 CD1 LEU A 176 67.150 92.880 29.810 1.00 0.00 C +ATOM 2654 HD11 LEU A 176 68.050 93.160 30.350 1.00 0.00 H +ATOM 2655 HD12 LEU A 176 67.180 91.820 29.570 1.00 0.00 H +ATOM 2656 HD13 LEU A 176 67.080 93.460 28.890 1.00 0.00 H +ATOM 2657 CD2 LEU A 176 64.640 93.000 29.870 1.00 0.00 C +ATOM 2658 HD21 LEU A 176 64.650 92.020 29.390 1.00 0.00 H +ATOM 2659 HD22 LEU A 176 63.780 93.060 30.540 1.00 0.00 H +ATOM 2660 HD23 LEU A 176 64.580 93.780 29.120 1.00 0.00 H +ATOM 2661 C LEU A 176 67.540 93.510 33.420 1.00 0.00 C +ATOM 2662 O LEU A 176 68.630 93.920 33.030 1.00 0.00 O +ATOM 2663 N LEU A 177 66.820 94.090 34.380 1.00 0.00 N +ATOM 2664 H LEU A 177 65.910 93.730 34.640 1.00 0.00 H +ATOM 2665 CA LEU A 177 67.350 95.240 35.080 1.00 0.00 C +ATOM 2666 HA LEU A 177 67.530 95.980 34.290 1.00 0.00 H +ATOM 2667 CB LEU A 177 66.320 95.910 35.990 1.00 0.00 C +ATOM 2668 HB3 LEU A 177 65.690 95.150 36.400 1.00 0.00 H +ATOM 2669 HB2 LEU A 177 66.840 96.410 36.770 1.00 0.00 H +ATOM 2670 CG LEU A 177 65.440 96.920 35.250 1.00 0.00 C +ATOM 2671 HG LEU A 177 66.080 97.720 34.890 1.00 0.00 H +ATOM 2672 CD1 LEU A 177 64.680 96.330 34.070 1.00 0.00 C +ATOM 2673 HD11 LEU A 177 64.180 97.140 33.530 1.00 0.00 H +ATOM 2674 HD12 LEU A 177 65.370 95.820 33.400 1.00 0.00 H +ATOM 2675 HD13 LEU A 177 63.930 95.630 34.430 1.00 0.00 H +ATOM 2676 CD2 LEU A 177 64.410 97.520 36.200 1.00 0.00 C +ATOM 2677 HD21 LEU A 177 63.880 96.710 36.720 1.00 0.00 H +ATOM 2678 HD22 LEU A 177 64.920 98.150 36.940 1.00 0.00 H +ATOM 2679 HD23 LEU A 177 63.700 98.110 35.640 1.00 0.00 H +ATOM 2680 C LEU A 177 68.720 94.990 35.690 1.00 0.00 C +ATOM 2681 O LEU A 177 69.530 95.910 35.730 1.00 0.00 O +ATOM 2682 N ALA A 178 69.030 93.800 36.200 1.00 0.00 N +ATOM 2683 H ALA A 178 68.320 93.080 36.230 1.00 0.00 H +ATOM 2684 CA ALA A 178 70.330 93.440 36.740 1.00 0.00 C +ATOM 2685 HA ALA A 178 70.610 94.160 37.500 1.00 0.00 H +ATOM 2686 CB ALA A 178 70.220 92.060 37.370 1.00 0.00 C +ATOM 2687 HB1 ALA A 178 71.190 91.760 37.770 1.00 0.00 H +ATOM 2688 HB2 ALA A 178 69.490 92.090 38.180 1.00 0.00 H +ATOM 2689 HB3 ALA A 178 69.900 91.340 36.620 1.00 0.00 H +ATOM 2690 C ALA A 178 71.380 93.440 35.630 1.00 0.00 C +ATOM 2691 O ALA A 178 72.410 94.090 35.770 1.00 0.00 O +ATOM 2692 N LEU A 179 71.090 92.940 34.430 1.00 0.00 N +ATOM 2693 H LEU A 179 70.190 92.510 34.320 1.00 0.00 H +ATOM 2694 CA LEU A 179 71.930 92.930 33.250 1.00 0.00 C +ATOM 2695 HA LEU A 179 72.920 92.610 33.570 1.00 0.00 H +ATOM 2696 CB LEU A 179 71.410 91.860 32.300 1.00 0.00 C +ATOM 2697 HB3 LEU A 179 71.410 90.950 32.810 1.00 0.00 H +ATOM 2698 HB2 LEU A 179 70.440 92.120 32.010 1.00 0.00 H +ATOM 2699 CG LEU A 179 72.240 91.680 31.030 1.00 0.00 C +ATOM 2700 HG LEU A 179 72.550 92.660 30.660 1.00 0.00 H +ATOM 2701 CD1 LEU A 179 73.480 90.840 31.300 1.00 0.00 C +ATOM 2702 HD11 LEU A 179 74.050 91.270 32.130 1.00 0.00 H +ATOM 2703 HD12 LEU A 179 73.180 89.820 31.560 1.00 0.00 H +ATOM 2704 HD13 LEU A 179 74.110 90.820 30.410 1.00 0.00 H +ATOM 2705 CD2 LEU A 179 71.410 90.970 29.970 1.00 0.00 C +ATOM 2706 HD21 LEU A 179 70.830 91.700 29.410 1.00 0.00 H +ATOM 2707 HD22 LEU A 179 72.070 90.420 29.300 1.00 0.00 H +ATOM 2708 HD23 LEU A 179 70.730 90.270 30.460 1.00 0.00 H +ATOM 2709 C LEU A 179 72.120 94.260 32.530 1.00 0.00 C +ATOM 2710 O LEU A 179 73.260 94.540 32.150 1.00 0.00 O +ATOM 2711 N GLU A 180 71.130 95.150 32.520 1.00 0.00 N +ATOM 2712 H GLU A 180 70.230 94.820 32.850 1.00 0.00 H +ATOM 2713 CA GLU A 180 71.110 96.540 32.110 1.00 0.00 C +ATOM 2714 HA GLU A 180 71.460 96.600 31.080 1.00 0.00 H +ATOM 2715 CB GLU A 180 69.680 97.060 32.170 1.00 0.00 C +ATOM 2716 HB3 GLU A 180 69.020 96.340 31.710 1.00 0.00 H +ATOM 2717 HB2 GLU A 180 69.390 97.210 33.210 1.00 0.00 H +ATOM 2718 CG GLU A 180 69.580 98.390 31.420 1.00 0.00 C +ATOM 2719 HG3 GLU A 180 70.180 98.320 30.590 1.00 0.00 H +ATOM 2720 HG2 GLU A 180 68.600 98.510 31.140 1.00 0.00 H +ATOM 2721 CD GLU A 180 69.990 99.650 32.170 1.00 0.00 C +ATOM 2722 OE1 GLU A 180 69.900 99.820 33.410 1.00 0.00 O +ATOM 2723 OE2 GLU A 180 70.350 100.630 31.490 1.00 0.00 O +ATOM 2724 C GLU A 180 72.040 97.390 32.980 1.00 0.00 C +ATOM 2725 O GLU A 180 72.890 98.120 32.480 1.00 0.00 O +ATOM 2726 N GLN A 181 71.960 97.190 34.300 1.00 0.00 N +ATOM 2727 H GLN A 181 71.290 96.520 34.650 1.00 0.00 H +ATOM 2728 CA GLN A 181 72.780 97.880 35.280 1.00 0.00 C +ATOM 2729 HA GLN A 181 72.610 98.950 35.190 1.00 0.00 H +ATOM 2730 CB GLN A 181 72.480 97.450 36.710 1.00 0.00 C +ATOM 2731 HB3 GLN A 181 71.520 97.780 36.950 1.00 0.00 H +ATOM 2732 HB2 GLN A 181 72.530 96.410 36.750 1.00 0.00 H +ATOM 2733 CG GLN A 181 73.430 98.000 37.770 1.00 0.00 C +ATOM 2734 HG3 GLN A 181 73.060 97.750 38.640 1.00 0.00 H +ATOM 2735 HG2 GLN A 181 74.290 97.560 37.610 1.00 0.00 H +ATOM 2736 CD GLN A 181 73.730 99.490 37.860 1.00 0.00 C +ATOM 2737 OE1 GLN A 181 72.810 100.280 37.640 1.00 0.00 O +ATOM 2738 NE2 GLN A 181 74.920 99.880 38.320 1.00 0.00 N +ATOM 2739 HE21 GLN A 181 75.600 99.190 38.600 1.00 0.00 H +ATOM 2740 HE22 GLN A 181 75.140 100.870 38.390 1.00 0.00 H +ATOM 2741 C GLN A 181 74.240 97.580 34.970 1.00 0.00 C +ATOM 2742 O GLN A 181 75.070 98.460 35.140 1.00 0.00 O +ATOM 2743 N MET A 182 74.540 96.300 34.710 1.00 0.00 N +ATOM 2744 H MET A 182 73.800 95.610 34.640 1.00 0.00 H +ATOM 2745 CA MET A 182 75.910 95.870 34.540 1.00 0.00 C +ATOM 2746 HA MET A 182 76.500 96.300 35.340 1.00 0.00 H +ATOM 2747 CB MET A 182 76.020 94.350 34.640 1.00 0.00 C +ATOM 2748 HB3 MET A 182 75.320 93.870 33.930 1.00 0.00 H +ATOM 2749 HB2 MET A 182 77.050 94.020 34.400 1.00 0.00 H +ATOM 2750 CG MET A 182 75.660 93.960 36.070 1.00 0.00 C +ATOM 2751 HG3 MET A 182 74.690 94.120 36.170 1.00 0.00 H +ATOM 2752 HG2 MET A 182 75.780 92.990 36.140 1.00 0.00 H +ATOM 2753 SD MET A 182 76.450 94.680 37.530 1.00 0.00 S +ATOM 2754 CE MET A 182 78.190 94.320 37.150 1.00 0.00 C +ATOM 2755 HE1 MET A 182 78.270 93.310 36.750 1.00 0.00 H +ATOM 2756 HE2 MET A 182 78.550 95.040 36.420 1.00 0.00 H +ATOM 2757 HE3 MET A 182 78.780 94.400 38.060 1.00 0.00 H +ATOM 2758 C MET A 182 76.530 96.290 33.220 1.00 0.00 C +ATOM 2759 O MET A 182 77.710 96.610 33.150 1.00 0.00 O +ATOM 2760 N HIS A 183 75.630 96.530 32.260 1.00 0.00 N +ATOM 2761 H HIS A 183 74.640 96.350 32.370 1.00 0.00 H +ATOM 2762 CA HIS A 183 76.160 97.060 31.020 1.00 0.00 C +ATOM 2763 HA HIS A 183 77.080 96.510 30.810 1.00 0.00 H +ATOM 2764 CB HIS A 183 75.220 96.790 29.840 1.00 0.00 C +ATOM 2765 HB3 HIS A 183 74.210 96.910 30.170 1.00 0.00 H +ATOM 2766 HB2 HIS A 183 75.380 97.550 29.090 1.00 0.00 H +ATOM 2767 CG HIS A 183 75.390 95.430 29.220 1.00 0.00 C +ATOM 2768 ND1 HIS A 183 74.620 94.350 29.600 1.00 0.00 N +ATOM 2769 HD1 HIS A 183 73.910 94.350 30.330 1.00 0.00 H +ATOM 2770 CE1 HIS A 183 74.960 93.290 28.850 1.00 0.00 C +ATOM 2771 HE1 HIS A 183 74.480 92.320 28.870 1.00 0.00 H +ATOM 2772 NE2 HIS A 183 76.000 93.630 28.070 1.00 0.00 N +ATOM 2773 HE2 HIS A 183 76.520 93.000 27.480 1.00 0.00 H +ATOM 2774 CD2 HIS A 183 76.230 94.980 28.240 1.00 0.00 C +ATOM 2775 HD2 HIS A 183 76.950 95.570 27.690 1.00 0.00 H +ATOM 2776 C HIS A 183 76.540 98.530 31.090 1.00 0.00 C +ATOM 2777 O HIS A 183 77.570 98.920 30.550 1.00 0.00 O +ATOM 2778 N ARG A 184 75.930 99.330 31.980 1.00 0.00 N +ATOM 2779 H ARG A 184 75.160 98.940 32.500 1.00 0.00 H +ATOM 2780 CA ARG A 184 76.260 100.700 32.290 1.00 0.00 C +ATOM 2781 HA ARG A 184 76.620 101.200 31.390 1.00 0.00 H +ATOM 2782 CB ARG A 184 74.990 101.390 32.770 1.00 0.00 C +ATOM 2783 HB3 ARG A 184 74.460 100.700 33.340 1.00 0.00 H +ATOM 2784 HB2 ARG A 184 75.260 102.200 33.340 1.00 0.00 H +ATOM 2785 CG ARG A 184 74.050 101.880 31.670 1.00 0.00 C +ATOM 2786 HG3 ARG A 184 74.600 102.520 31.010 1.00 0.00 H +ATOM 2787 HG2 ARG A 184 73.670 101.040 31.130 1.00 0.00 H +ATOM 2788 CD ARG A 184 72.880 102.670 32.250 1.00 0.00 C +ATOM 2789 HD3 ARG A 184 73.260 103.530 32.730 1.00 0.00 H +ATOM 2790 HD2 ARG A 184 72.250 102.980 31.450 1.00 0.00 H +ATOM 2791 NE ARG A 184 72.070 101.910 33.210 1.00 0.00 N +ATOM 2792 HE ARG A 184 71.310 101.370 32.830 1.00 0.00 H +ATOM 2793 CZ ARG A 184 72.270 101.900 34.540 1.00 0.00 C +ATOM 2794 NH1 ARG A 184 73.240 102.610 35.120 1.00 0.00 N +ATOM 2795 HH11 ARG A 184 73.850 103.180 34.560 1.00 0.00 H +ATOM 2796 HH12 ARG A 184 73.360 102.570 36.130 1.00 0.00 H +ATOM 2797 NH2 ARG A 184 71.520 101.110 35.320 1.00 0.00 N +ATOM 2798 HH21 ARG A 184 70.800 100.530 34.910 1.00 0.00 H +ATOM 2799 HH22 ARG A 184 71.670 101.100 36.320 1.00 0.00 H +ATOM 2800 C ARG A 184 77.330 100.810 33.370 1.00 0.00 C +ATOM 2801 O ARG A 184 77.980 101.850 33.460 1.00 0.00 O +ATOM 2802 N ASN A 185 77.560 99.720 34.100 1.00 0.00 N +ATOM 2803 H ASN A 185 76.930 98.930 34.050 1.00 0.00 H +ATOM 2804 CA ASN A 185 78.700 99.620 34.990 1.00 0.00 C +ATOM 2805 HA ASN A 185 79.540 100.110 34.490 1.00 0.00 H +ATOM 2806 CB ASN A 185 78.420 100.390 36.270 1.00 0.00 C +ATOM 2807 HB3 ASN A 185 78.130 101.430 36.040 1.00 0.00 H +ATOM 2808 HB2 ASN A 185 77.570 99.930 36.820 1.00 0.00 H +ATOM 2809 CG ASN A 185 79.670 100.390 37.140 1.00 0.00 C +ATOM 2810 OD1 ASN A 185 80.760 100.110 36.660 1.00 0.00 O +ATOM 2811 ND2 ASN A 185 79.440 100.410 38.460 1.00 0.00 N +ATOM 2812 HD21 ASN A 185 78.490 100.430 38.800 1.00 0.00 H +ATOM 2813 HD22 ASN A 185 80.210 100.410 39.110 1.00 0.00 H +ATOM 2814 C ASN A 185 79.120 98.190 35.270 1.00 0.00 C +ATOM 2815 O ASN A 185 78.640 97.560 36.210 1.00 0.00 O +ATOM 2816 N PRO A 186 80.060 97.630 34.500 1.00 0.00 N +ATOM 2817 CD PRO A 186 80.740 98.290 33.410 1.00 0.00 C +ATOM 2818 HD3 PRO A 186 80.000 98.860 32.750 1.00 0.00 H +ATOM 2819 HD2 PRO A 186 81.500 99.040 33.780 1.00 0.00 H +ATOM 2820 CG PRO A 186 81.410 97.150 32.640 1.00 0.00 C +ATOM 2821 HG3 PRO A 186 80.710 96.690 31.840 1.00 0.00 H +ATOM 2822 HG2 PRO A 186 82.360 97.500 32.080 1.00 0.00 H +ATOM 2823 CB PRO A 186 81.720 96.180 33.780 1.00 0.00 C +ATOM 2824 HB3 PRO A 186 81.760 95.140 33.390 1.00 0.00 H +ATOM 2825 HB2 PRO A 186 82.700 96.430 34.240 1.00 0.00 H +ATOM 2826 CA PRO A 186 80.600 96.320 34.810 1.00 0.00 C +ATOM 2827 HA PRO A 186 79.840 95.560 34.620 1.00 0.00 H +ATOM 2828 C PRO A 186 81.190 96.110 36.200 1.00 0.00 C +ATOM 2829 O PRO A 186 81.570 94.990 36.490 1.00 0.00 O +ATOM 2830 N LYS A 187 81.460 97.200 36.930 1.00 0.00 N +ATOM 2831 H LYS A 187 81.180 98.110 36.580 1.00 0.00 H +ATOM 2832 CA LYS A 187 82.130 97.160 38.210 1.00 0.00 C +ATOM 2833 HA LYS A 187 82.570 96.170 38.330 1.00 0.00 H +ATOM 2834 CB LYS A 187 83.250 98.190 38.310 1.00 0.00 C +ATOM 2835 HB3 LYS A 187 82.810 99.100 38.410 1.00 0.00 H +ATOM 2836 HB2 LYS A 187 83.810 97.950 39.110 1.00 0.00 H +ATOM 2837 CG LYS A 187 84.210 98.300 37.120 1.00 0.00 C +ATOM 2838 HG3 LYS A 187 83.660 98.650 36.290 1.00 0.00 H +ATOM 2839 HG2 LYS A 187 84.970 98.980 37.370 1.00 0.00 H +ATOM 2840 CD LYS A 187 84.860 96.980 36.740 1.00 0.00 C +ATOM 2841 HD3 LYS A 187 85.090 96.400 37.640 1.00 0.00 H +ATOM 2842 HD2 LYS A 187 84.180 96.400 36.110 1.00 0.00 H +ATOM 2843 CE LYS A 187 86.150 97.260 35.980 1.00 0.00 C +ATOM 2844 HE3 LYS A 187 86.360 96.430 35.340 1.00 0.00 H +ATOM 2845 HE2 LYS A 187 86.010 98.120 35.360 1.00 0.00 H +ATOM 2846 NZ LYS A 187 87.310 97.490 36.850 1.00 0.00 N +ATOM 2847 HZ1 LYS A 187 87.840 96.640 36.950 1.00 0.00 H +ATOM 2848 HZ2 LYS A 187 87.900 98.200 36.440 1.00 0.00 H +ATOM 2849 HZ3 LYS A 187 86.990 97.800 37.760 1.00 0.00 H +ATOM 2850 C LYS A 187 81.150 97.380 39.350 1.00 0.00 C +ATOM 2851 O LYS A 187 81.580 97.750 40.440 1.00 0.00 O +ATOM 2852 N THR A 188 79.850 97.140 39.170 1.00 0.00 N +ATOM 2853 H THR A 188 79.560 96.780 38.270 1.00 0.00 H +ATOM 2854 CA THR A 188 78.810 97.360 40.150 1.00 0.00 C +ATOM 2855 HA THR A 188 78.940 98.350 40.590 1.00 0.00 H +ATOM 2856 CB THR A 188 77.400 97.250 39.580 1.00 0.00 C +ATOM 2857 HB THR A 188 77.230 96.200 39.310 1.00 0.00 H +ATOM 2858 CG2 THR A 188 76.410 97.630 40.670 1.00 0.00 C +ATOM 2859 HG21 THR A 188 76.460 96.900 41.480 1.00 0.00 H +ATOM 2860 HG22 THR A 188 76.650 98.620 41.060 1.00 0.00 H +ATOM 2861 HG23 THR A 188 75.400 97.640 40.260 1.00 0.00 H +ATOM 2862 OG1 THR A 188 77.230 98.040 38.420 1.00 0.00 O +ATOM 2863 HG1 THR A 188 77.680 97.610 37.690 1.00 0.00 H +ATOM 2864 C THR A 188 79.030 96.310 41.230 1.00 0.00 C +ATOM 2865 O THR A 188 78.980 95.130 40.900 1.00 0.00 O +ATOM 2866 N ARG A 189 79.230 96.820 42.450 1.00 0.00 N +ATOM 2867 H ARG A 189 79.230 97.820 42.580 1.00 0.00 H +ATOM 2868 CA ARG A 189 79.460 95.980 43.610 1.00 0.00 C +ATOM 2869 HA ARG A 189 79.840 95.020 43.280 1.00 0.00 H +ATOM 2870 CB ARG A 189 80.500 96.660 44.500 1.00 0.00 C +ATOM 2871 HB3 ARG A 189 80.170 97.660 44.740 1.00 0.00 H +ATOM 2872 HB2 ARG A 189 80.610 96.080 45.410 1.00 0.00 H +ATOM 2873 CG ARG A 189 81.850 96.730 43.790 1.00 0.00 C +ATOM 2874 HG3 ARG A 189 82.140 95.740 43.500 1.00 0.00 H +ATOM 2875 HG2 ARG A 189 81.740 97.350 42.920 1.00 0.00 H +ATOM 2876 CD ARG A 189 82.930 97.320 44.680 1.00 0.00 C +ATOM 2877 HD3 ARG A 189 82.670 98.330 44.920 1.00 0.00 H +ATOM 2878 HD2 ARG A 189 82.970 96.760 45.590 1.00 0.00 H +ATOM 2879 NE ARG A 189 84.260 97.320 44.070 1.00 0.00 N +ATOM 2880 HE ARG A 189 84.430 96.590 43.380 1.00 0.00 H +ATOM 2881 CZ ARG A 189 85.260 98.180 44.330 1.00 0.00 C +ATOM 2882 NH1 ARG A 189 85.150 99.070 45.320 1.00 0.00 N +ATOM 2883 HH11 ARG A 189 84.310 99.100 45.880 1.00 0.00 H +ATOM 2884 HH12 ARG A 189 85.900 99.710 45.510 1.00 0.00 H +ATOM 2885 NH2 ARG A 189 86.460 98.070 43.740 1.00 0.00 N +ATOM 2886 HH21 ARG A 189 86.630 97.330 43.080 1.00 0.00 H +ATOM 2887 HH22 ARG A 189 87.180 98.740 43.960 1.00 0.00 H +ATOM 2888 C ARG A 189 78.190 95.760 44.420 1.00 0.00 C +ATOM 2889 O ARG A 189 77.210 96.510 44.370 1.00 0.00 O +ATOM 2890 N ARG A 190 78.250 94.740 45.290 1.00 0.00 N +ATOM 2891 H ARG A 190 79.070 94.150 45.260 1.00 0.00 H +ATOM 2892 CA ARG A 190 77.240 94.390 46.270 1.00 0.00 C +ATOM 2893 HA ARG A 190 76.340 94.050 45.760 1.00 0.00 H +ATOM 2894 CB ARG A 190 77.780 93.260 47.140 1.00 0.00 C +ATOM 2895 HB3 ARG A 190 78.220 92.480 46.500 1.00 0.00 H +ATOM 2896 HB2 ARG A 190 78.550 93.650 47.810 1.00 0.00 H +ATOM 2897 CG ARG A 190 76.640 92.670 47.950 1.00 0.00 C +ATOM 2898 HG3 ARG A 190 76.550 93.220 48.850 1.00 0.00 H +ATOM 2899 HG2 ARG A 190 75.750 92.750 47.380 1.00 0.00 H +ATOM 2900 CD ARG A 190 76.850 91.200 48.310 1.00 0.00 C +ATOM 2901 HD3 ARG A 190 76.930 90.600 47.380 1.00 0.00 H +ATOM 2902 HD2 ARG A 190 77.800 91.080 48.850 1.00 0.00 H +ATOM 2903 NE ARG A 190 75.740 90.720 49.120 1.00 0.00 N +ATOM 2904 HE ARG A 190 75.060 91.390 49.460 1.00 0.00 H +ATOM 2905 CZ ARG A 190 75.610 89.420 49.430 1.00 0.00 C +ATOM 2906 NH1 ARG A 190 76.390 88.500 48.830 1.00 0.00 N +ATOM 2907 HH11 ARG A 190 77.080 88.790 48.150 1.00 0.00 H +ATOM 2908 HH12 ARG A 190 76.280 87.520 49.070 1.00 0.00 H +ATOM 2909 NH2 ARG A 190 74.550 89.030 50.160 1.00 0.00 N +ATOM 2910 HH21 ARG A 190 73.880 89.710 50.470 1.00 0.00 H +ATOM 2911 HH22 ARG A 190 74.440 88.060 50.400 1.00 0.00 H +ATOM 2912 C ARG A 190 76.900 95.530 47.210 1.00 0.00 C +ATOM 2913 O ARG A 190 77.780 96.160 47.800 1.00 0.00 O +ATOM 2914 N GLY A 191 75.620 95.900 47.180 1.00 0.00 N +ATOM 2915 H GLY A 191 74.980 95.320 46.650 1.00 0.00 H +ATOM 2916 CA GLY A 191 75.000 97.040 47.830 1.00 0.00 C +ATOM 2917 HA3 GLY A 191 74.050 96.750 48.180 1.00 0.00 H +ATOM 2918 HA2 GLY A 191 75.610 97.330 48.640 1.00 0.00 H +ATOM 2919 C GLY A 191 74.830 98.240 46.900 1.00 0.00 C +ATOM 2920 O GLY A 191 73.990 99.080 47.200 1.00 0.00 O +ATOM 2921 N GLU A 192 75.480 98.390 45.750 1.00 0.00 N +ATOM 2922 H GLU A 192 76.120 97.670 45.450 1.00 0.00 H +ATOM 2923 CA GLU A 192 75.340 99.530 44.870 1.00 0.00 C +ATOM 2924 HA GLU A 192 75.390 100.410 45.510 1.00 0.00 H +ATOM 2925 CB GLU A 192 76.490 99.680 43.870 1.00 0.00 C +ATOM 2926 HB3 GLU A 192 76.640 98.730 43.330 1.00 0.00 H +ATOM 2927 HB2 GLU A 192 76.250 100.480 43.140 1.00 0.00 H +ATOM 2928 CG GLU A 192 77.740 100.050 44.660 1.00 0.00 C +ATOM 2929 HG3 GLU A 192 77.600 101.000 45.090 1.00 0.00 H +ATOM 2930 HG2 GLU A 192 77.870 99.340 45.430 1.00 0.00 H +ATOM 2931 CD GLU A 192 79.030 100.090 43.840 1.00 0.00 C +ATOM 2932 OE1 GLU A 192 79.110 99.820 42.620 1.00 0.00 O +ATOM 2933 OE2 GLU A 192 80.080 100.290 44.490 1.00 0.00 O +ATOM 2934 C GLU A 192 74.020 99.630 44.120 1.00 0.00 C +ATOM 2935 O GLU A 192 73.540 100.730 43.850 1.00 0.00 O +ATOM 2936 N ASN A 193 73.280 98.540 43.920 1.00 0.00 N +ATOM 2937 H ASN A 193 73.520 97.660 44.360 1.00 0.00 H +ATOM 2938 CA ASN A 193 72.120 98.590 43.060 1.00 0.00 C +ATOM 2939 HA ASN A 193 71.600 99.540 43.230 1.00 0.00 H +ATOM 2940 CB ASN A 193 72.540 98.530 41.600 1.00 0.00 C +ATOM 2941 HB3 ASN A 193 73.030 99.440 41.360 1.00 0.00 H +ATOM 2942 HB2 ASN A 193 73.220 97.740 41.480 1.00 0.00 H +ATOM 2943 CG ASN A 193 71.410 98.330 40.600 1.00 0.00 C +ATOM 2944 OD1 ASN A 193 71.160 97.240 40.100 1.00 0.00 O +ATOM 2945 ND2 ASN A 193 70.650 99.420 40.450 1.00 0.00 N +ATOM 2946 HD21 ASN A 193 70.860 100.260 40.960 1.00 0.00 H +ATOM 2947 HD22 ASN A 193 69.860 99.400 39.810 1.00 0.00 H +ATOM 2948 C ASN A 193 71.160 97.450 43.370 1.00 0.00 C +ATOM 2949 O ASN A 193 71.600 96.320 43.530 1.00 0.00 O +ATOM 2950 N GLU A 194 69.850 97.710 43.480 1.00 0.00 N +ATOM 2951 H GLU A 194 69.570 98.650 43.240 1.00 0.00 H +ATOM 2952 CA GLU A 194 68.760 96.860 43.900 1.00 0.00 C +ATOM 2953 HA GLU A 194 68.890 96.600 44.940 1.00 0.00 H +ATOM 2954 CB GLU A 194 67.410 97.560 43.740 1.00 0.00 C +ATOM 2955 HB3 GLU A 194 67.310 98.240 44.510 1.00 0.00 H +ATOM 2956 HB2 GLU A 194 67.410 98.040 42.820 1.00 0.00 H +ATOM 2957 CG GLU A 194 66.190 96.640 43.780 1.00 0.00 C +ATOM 2958 HG3 GLU A 194 66.170 95.990 42.880 1.00 0.00 H +ATOM 2959 HG2 GLU A 194 66.250 95.970 44.660 1.00 0.00 H +ATOM 2960 CD GLU A 194 64.930 97.490 43.850 1.00 0.00 C +ATOM 2961 OE1 GLU A 194 64.900 98.710 43.550 1.00 0.00 O +ATOM 2962 OE2 GLU A 194 63.950 96.980 44.430 1.00 0.00 O +ATOM 2963 C GLU A 194 68.720 95.580 43.070 1.00 0.00 C +ATOM 2964 O GLU A 194 68.650 94.470 43.580 1.00 0.00 O +ATOM 2965 N TRP A 195 68.610 95.680 41.740 1.00 0.00 N +ATOM 2966 H TRP A 195 68.580 96.610 41.340 1.00 0.00 H +ATOM 2967 CA TRP A 195 68.520 94.590 40.790 1.00 0.00 C +ATOM 2968 HA TRP A 195 67.620 94.020 40.980 1.00 0.00 H +ATOM 2969 CB TRP A 195 68.440 95.220 39.400 1.00 0.00 C +ATOM 2970 HB3 TRP A 195 69.430 95.680 39.100 1.00 0.00 H +ATOM 2971 HB2 TRP A 195 68.320 94.420 38.600 1.00 0.00 H +ATOM 2972 CG TRP A 195 67.340 96.220 39.310 1.00 0.00 C +ATOM 2973 CD1 TRP A 195 67.500 97.560 39.410 1.00 0.00 C +ATOM 2974 HD1 TRP A 195 68.440 98.090 39.480 1.00 0.00 H +ATOM 2975 NE1 TRP A 195 66.240 98.120 39.410 1.00 0.00 N +ATOM 2976 HE1 TRP A 195 66.080 99.110 39.280 1.00 0.00 H +ATOM 2977 CE2 TRP A 195 65.250 97.180 39.600 1.00 0.00 C +ATOM 2978 CZ2 TRP A 195 63.860 97.250 39.810 1.00 0.00 C +ATOM 2979 HZ2 TRP A 195 63.380 98.220 39.850 1.00 0.00 H +ATOM 2980 CH2 TRP A 195 63.090 96.090 39.960 1.00 0.00 C +ATOM 2981 HH2 TRP A 195 62.020 96.140 40.150 1.00 0.00 H +ATOM 2982 CZ3 TRP A 195 63.770 94.880 39.870 1.00 0.00 C +ATOM 2983 HZ3 TRP A 195 63.210 93.970 40.040 1.00 0.00 H +ATOM 2984 CE3 TRP A 195 65.130 94.770 39.580 1.00 0.00 C +ATOM 2985 HE3 TRP A 195 65.580 93.800 39.430 1.00 0.00 H +ATOM 2986 CD2 TRP A 195 65.920 95.930 39.470 1.00 0.00 C +ATOM 2987 C TRP A 195 69.740 93.690 40.980 1.00 0.00 C +ATOM 2988 O TRP A 195 69.570 92.480 41.050 1.00 0.00 O +ATOM 2989 N VAL A 196 70.970 94.210 41.020 1.00 0.00 N +ATOM 2990 H VAL A 196 71.070 95.210 40.930 1.00 0.00 H +ATOM 2991 CA VAL A 196 72.190 93.450 41.200 1.00 0.00 C +ATOM 2992 HA VAL A 196 72.220 92.700 40.410 1.00 0.00 H +ATOM 2993 CB VAL A 196 73.430 94.320 41.050 1.00 0.00 C +ATOM 2994 HB VAL A 196 73.250 95.260 41.570 1.00 0.00 H +ATOM 2995 CG1 VAL A 196 74.730 93.740 41.600 1.00 0.00 C +ATOM 2996 HG11 VAL A 196 75.580 94.290 41.190 1.00 0.00 H +ATOM 2997 HG12 VAL A 196 74.740 93.830 42.690 1.00 0.00 H +ATOM 2998 HG13 VAL A 196 74.810 92.690 41.320 1.00 0.00 H +ATOM 2999 CG2 VAL A 196 73.540 94.630 39.560 1.00 0.00 C +ATOM 3000 HG21 VAL A 196 72.640 95.160 39.230 1.00 0.00 H +ATOM 3001 HG22 VAL A 196 74.410 95.260 39.380 1.00 0.00 H +ATOM 3002 HG23 VAL A 196 73.630 93.700 39.000 1.00 0.00 H +ATOM 3003 C VAL A 196 72.250 92.730 42.530 1.00 0.00 C +ATOM 3004 O VAL A 196 72.750 91.620 42.660 1.00 0.00 O +ATOM 3005 N ASP A 197 71.710 93.320 43.600 1.00 0.00 N +ATOM 3006 H ASP A 197 71.340 94.250 43.480 1.00 0.00 H +ATOM 3007 CA ASP A 197 71.610 92.780 44.940 1.00 0.00 C +ATOM 3008 HA ASP A 197 72.570 92.370 45.230 1.00 0.00 H +ATOM 3009 CB ASP A 197 71.240 93.900 45.900 1.00 0.00 C +ATOM 3010 HB3 ASP A 197 70.780 94.610 45.360 1.00 0.00 H +ATOM 3011 HB2 ASP A 197 70.600 93.510 46.580 1.00 0.00 H +ATOM 3012 CG ASP A 197 72.350 94.590 46.680 1.00 0.00 C +ATOM 3013 OD1 ASP A 197 73.500 94.110 46.780 1.00 0.00 O +ATOM 3014 OD2 ASP A 197 71.960 95.590 47.320 1.00 0.00 O +ATOM 3015 C ASP A 197 70.560 91.670 45.050 1.00 0.00 C +ATOM 3016 O ASP A 197 70.850 90.750 45.820 1.00 0.00 O +ATOM 3017 N LYS A 198 69.530 91.650 44.200 1.00 0.00 N +ATOM 3018 H LYS A 198 69.290 92.490 43.700 1.00 0.00 H +ATOM 3019 CA LYS A 198 68.730 90.460 43.950 1.00 0.00 C +ATOM 3020 HA LYS A 198 68.490 90.060 44.930 1.00 0.00 H +ATOM 3021 CB LYS A 198 67.400 90.840 43.310 1.00 0.00 C +ATOM 3022 HB3 LYS A 198 67.590 91.380 42.410 1.00 0.00 H +ATOM 3023 HB2 LYS A 198 66.860 89.950 43.110 1.00 0.00 H +ATOM 3024 CG LYS A 198 66.550 91.720 44.230 1.00 0.00 C +ATOM 3025 HG3 LYS A 198 67.070 92.630 44.380 1.00 0.00 H +ATOM 3026 HG2 LYS A 198 65.630 91.900 43.750 1.00 0.00 H +ATOM 3027 CD LYS A 198 66.270 91.100 45.590 1.00 0.00 C +ATOM 3028 HD3 LYS A 198 65.950 90.130 45.440 1.00 0.00 H +ATOM 3029 HD2 LYS A 198 67.150 91.130 46.140 1.00 0.00 H +ATOM 3030 CE LYS A 198 65.200 91.810 46.420 1.00 0.00 C +ATOM 3031 HE3 LYS A 198 65.500 92.830 46.570 1.00 0.00 H +ATOM 3032 HE2 LYS A 198 64.280 91.810 45.860 1.00 0.00 H +ATOM 3033 NZ LYS A 198 64.970 91.190 47.730 1.00 0.00 N +ATOM 3034 HZ1 LYS A 198 64.450 91.820 48.320 1.00 0.00 H +ATOM 3035 HZ2 LYS A 198 64.450 90.330 47.610 1.00 0.00 H +ATOM 3036 HZ3 LYS A 198 65.860 90.980 48.160 1.00 0.00 H +ATOM 3037 C LYS A 198 69.430 89.330 43.200 1.00 0.00 C +ATOM 3038 O LYS A 198 69.040 88.190 43.450 1.00 0.00 O +ATOM 3039 N ILE A 199 70.460 89.590 42.400 1.00 0.00 N +ATOM 3040 H ILE A 199 70.700 90.530 42.140 1.00 0.00 H +ATOM 3041 CA ILE A 199 71.260 88.480 41.910 1.00 0.00 C +ATOM 3042 HA ILE A 199 70.580 87.670 41.650 1.00 0.00 H +ATOM 3043 CB ILE A 199 72.040 88.870 40.660 1.00 0.00 C +ATOM 3044 HB ILE A 199 72.730 89.660 40.970 1.00 0.00 H +ATOM 3045 CG2 ILE A 199 72.920 87.710 40.200 1.00 0.00 C +ATOM 3046 HG21 ILE A 199 73.700 87.540 40.940 1.00 0.00 H +ATOM 3047 HG22 ILE A 199 72.320 86.810 40.100 1.00 0.00 H +ATOM 3048 HG23 ILE A 199 73.380 87.960 39.240 1.00 0.00 H +ATOM 3049 CG1 ILE A 199 71.180 89.490 39.560 1.00 0.00 C +ATOM 3050 HG13 ILE A 199 70.980 90.480 39.840 1.00 0.00 H +ATOM 3051 HG12 ILE A 199 71.710 89.460 38.670 1.00 0.00 H +ATOM 3052 CD1 ILE A 199 69.840 88.790 39.350 1.00 0.00 C +ATOM 3053 HD11 ILE A 199 70.000 87.710 39.310 1.00 0.00 H +ATOM 3054 HD12 ILE A 199 69.160 89.030 40.160 1.00 0.00 H +ATOM 3055 HD13 ILE A 199 69.410 89.120 38.400 1.00 0.00 H +ATOM 3056 C ILE A 199 72.140 88.030 43.060 1.00 0.00 C +ATOM 3057 O ILE A 199 72.330 86.820 43.190 1.00 0.00 O +ATOM 3058 N TRP A 200 72.700 88.890 43.910 1.00 0.00 N +ATOM 3059 H TRP A 200 72.580 89.880 43.740 1.00 0.00 H +ATOM 3060 CA TRP A 200 73.500 88.520 45.060 1.00 0.00 C +ATOM 3061 HA TRP A 200 74.230 87.790 44.700 1.00 0.00 H +ATOM 3062 CB TRP A 200 74.300 89.700 45.590 1.00 0.00 C +ATOM 3063 HB3 TRP A 200 73.680 90.620 45.590 1.00 0.00 H +ATOM 3064 HB2 TRP A 200 74.510 89.570 46.680 1.00 0.00 H +ATOM 3065 CG TRP A 200 75.580 89.940 44.850 1.00 0.00 C +ATOM 3066 CD1 TRP A 200 75.810 91.060 44.120 1.00 0.00 C +ATOM 3067 HD1 TRP A 200 75.100 91.860 43.990 1.00 0.00 H +ATOM 3068 NE1 TRP A 200 77.080 91.040 43.580 1.00 0.00 N +ATOM 3069 HE1 TRP A 200 77.500 91.820 43.100 1.00 0.00 H +ATOM 3070 CE2 TRP A 200 77.650 89.800 43.800 1.00 0.00 C +ATOM 3071 CZ2 TRP A 200 78.890 89.270 43.440 1.00 0.00 C +ATOM 3072 HZ2 TRP A 200 79.550 89.830 42.790 1.00 0.00 H +ATOM 3073 CH2 TRP A 200 79.290 88.010 43.910 1.00 0.00 C +ATOM 3074 HH2 TRP A 200 80.260 87.610 43.680 1.00 0.00 H +ATOM 3075 CZ3 TRP A 200 78.370 87.300 44.690 1.00 0.00 C +ATOM 3076 HZ3 TRP A 200 78.630 86.300 45.010 1.00 0.00 H +ATOM 3077 CE3 TRP A 200 77.130 87.820 45.090 1.00 0.00 C +ATOM 3078 HE3 TRP A 200 76.470 87.240 45.720 1.00 0.00 H +ATOM 3079 CD2 TRP A 200 76.750 89.090 44.640 1.00 0.00 C +ATOM 3080 C TRP A 200 72.640 87.800 46.090 1.00 0.00 C +ATOM 3081 O TRP A 200 73.150 86.870 46.710 1.00 0.00 O +ATOM 3082 N GLU A 201 71.360 88.120 46.300 1.00 0.00 N +ATOM 3083 H GLU A 201 70.980 88.930 45.840 1.00 0.00 H +ATOM 3084 CA GLU A 201 70.440 87.380 47.150 1.00 0.00 C +ATOM 3085 HA GLU A 201 70.870 87.350 48.150 1.00 0.00 H +ATOM 3086 CB GLU A 201 69.080 88.070 47.240 1.00 0.00 C +ATOM 3087 HB3 GLU A 201 68.940 88.620 46.360 1.00 0.00 H +ATOM 3088 HB2 GLU A 201 68.350 87.330 47.350 1.00 0.00 H +ATOM 3089 CG GLU A 201 68.960 89.040 48.420 1.00 0.00 C +ATOM 3090 HG3 GLU A 201 69.310 88.550 49.280 1.00 0.00 H +ATOM 3091 HG2 GLU A 201 69.580 89.870 48.230 1.00 0.00 H +ATOM 3092 CD GLU A 201 67.550 89.550 48.690 1.00 0.00 C +ATOM 3093 OE1 GLU A 201 66.590 88.920 48.200 1.00 0.00 O +ATOM 3094 OE2 GLU A 201 67.390 90.670 49.210 1.00 0.00 O +ATOM 3095 C GLU A 201 70.240 85.950 46.680 1.00 0.00 C +ATOM 3096 O GLU A 201 70.140 85.020 47.490 1.00 0.00 O +ATOM 3097 N LEU A 202 70.280 85.760 45.360 1.00 0.00 N +ATOM 3098 H LEU A 202 70.390 86.560 44.760 1.00 0.00 H +ATOM 3099 CA LEU A 202 70.160 84.470 44.710 1.00 0.00 C +ATOM 3100 HA LEU A 202 69.400 83.870 45.230 1.00 0.00 H +ATOM 3101 CB LEU A 202 69.740 84.680 43.260 1.00 0.00 C +ATOM 3102 HB3 LEU A 202 68.810 85.180 43.260 1.00 0.00 H +ATOM 3103 HB2 LEU A 202 70.470 85.260 42.790 1.00 0.00 H +ATOM 3104 CG LEU A 202 69.580 83.380 42.480 1.00 0.00 C +ATOM 3105 HG LEU A 202 70.520 82.850 42.580 1.00 0.00 H +ATOM 3106 CD1 LEU A 202 68.500 82.410 42.940 1.00 0.00 C +ATOM 3107 HD11 LEU A 202 68.370 81.620 42.200 1.00 0.00 H +ATOM 3108 HD12 LEU A 202 68.790 81.970 43.890 1.00 0.00 H +ATOM 3109 HD13 LEU A 202 67.560 82.940 43.060 1.00 0.00 H +ATOM 3110 CD2 LEU A 202 69.420 83.670 40.990 1.00 0.00 C +ATOM 3111 HD21 LEU A 202 69.210 82.750 40.450 1.00 0.00 H +ATOM 3112 HD22 LEU A 202 68.600 84.370 40.840 1.00 0.00 H +ATOM 3113 HD23 LEU A 202 70.340 84.110 40.600 1.00 0.00 H +ATOM 3114 C LEU A 202 71.510 83.770 44.810 1.00 0.00 C +ATOM 3115 O LEU A 202 71.540 82.590 45.160 1.00 0.00 O +ATOM 3116 N LEU A 203 72.650 84.390 44.530 1.00 0.00 N +ATOM 3117 H LEU A 203 72.610 85.320 44.130 1.00 0.00 H +ATOM 3118 CA LEU A 203 73.990 83.860 44.740 1.00 0.00 C +ATOM 3119 HA LEU A 203 74.040 82.970 44.110 1.00 0.00 H +ATOM 3120 CB LEU A 203 75.070 84.790 44.200 1.00 0.00 C +ATOM 3121 HB3 LEU A 203 74.870 85.770 44.540 1.00 0.00 H +ATOM 3122 HB2 LEU A 203 76.010 84.460 44.570 1.00 0.00 H +ATOM 3123 CG LEU A 203 75.140 84.810 42.680 1.00 0.00 C +ATOM 3124 HG LEU A 203 74.110 84.880 42.320 1.00 0.00 H +ATOM 3125 CD1 LEU A 203 75.840 86.100 42.250 1.00 0.00 C +ATOM 3126 HD11 LEU A 203 75.720 86.240 41.180 1.00 0.00 H +ATOM 3127 HD12 LEU A 203 75.410 86.940 42.790 1.00 0.00 H +ATOM 3128 HD13 LEU A 203 76.900 86.020 42.500 1.00 0.00 H +ATOM 3129 CD2 LEU A 203 75.780 83.620 41.970 1.00 0.00 C +ATOM 3130 HD21 LEU A 203 75.760 83.780 40.890 1.00 0.00 H +ATOM 3131 HD22 LEU A 203 76.810 83.510 42.300 1.00 0.00 H +ATOM 3132 HD23 LEU A 203 75.220 82.710 42.210 1.00 0.00 H +ATOM 3133 C LEU A 203 74.220 83.370 46.160 1.00 0.00 C +ATOM 3134 O LEU A 203 74.670 82.250 46.390 1.00 0.00 O +ATOM 3135 N ASP A 204 73.770 84.120 47.160 1.00 0.00 N +ATOM 3136 H ASP A 204 73.340 85.010 46.960 1.00 0.00 H +ATOM 3137 CA ASP A 204 73.850 83.730 48.560 1.00 0.00 C +ATOM 3138 HA ASP A 204 74.850 83.350 48.750 1.00 0.00 H +ATOM 3139 CB ASP A 204 73.570 84.870 49.530 1.00 0.00 C +ATOM 3140 HB3 ASP A 204 72.820 85.460 49.120 1.00 0.00 H +ATOM 3141 HB2 ASP A 204 73.220 84.450 50.410 1.00 0.00 H +ATOM 3142 CG ASP A 204 74.740 85.780 49.870 1.00 0.00 C +ATOM 3143 OD1 ASP A 204 75.800 85.670 49.220 1.00 0.00 O +ATOM 3144 OD2 ASP A 204 74.680 86.410 50.950 1.00 0.00 O +ATOM 3145 C ASP A 204 72.850 82.600 48.780 1.00 0.00 C +ATOM 3146 O ASP A 204 73.150 81.690 49.550 1.00 0.00 O +ATOM 3147 N ALA A 205 71.680 82.510 48.150 1.00 0.00 N +ATOM 3148 H ALA A 205 71.390 83.210 47.480 1.00 0.00 H +ATOM 3149 CA ALA A 205 70.800 81.390 48.440 1.00 0.00 C +ATOM 3150 HA ALA A 205 70.710 81.310 49.520 1.00 0.00 H +ATOM 3151 CB ALA A 205 69.400 81.560 47.870 1.00 0.00 C +ATOM 3152 HB1 ALA A 205 68.810 82.200 48.530 1.00 0.00 H +ATOM 3153 HB2 ALA A 205 69.460 82.030 46.880 1.00 0.00 H +ATOM 3154 HB3 ALA A 205 68.920 80.590 47.780 1.00 0.00 H +ATOM 3155 C ALA A 205 71.350 80.080 47.920 1.00 0.00 C +ATOM 3156 O ALA A 205 71.290 79.020 48.550 1.00 0.00 O +ATOM 3157 N ILE A 206 72.000 80.120 46.750 1.00 0.00 N +ATOM 3158 H ILE A 206 72.050 81.020 46.290 1.00 0.00 H +ATOM 3159 CA ILE A 206 72.640 79.040 46.030 1.00 0.00 C +ATOM 3160 HA ILE A 206 71.930 78.220 45.950 1.00 0.00 H +ATOM 3161 CB ILE A 206 72.920 79.570 44.630 1.00 0.00 C +ATOM 3162 HB ILE A 206 73.410 80.540 44.710 1.00 0.00 H +ATOM 3163 CG2 ILE A 206 73.810 78.620 43.830 1.00 0.00 C +ATOM 3164 HG21 ILE A 206 73.290 77.680 43.660 1.00 0.00 H +ATOM 3165 HG22 ILE A 206 74.070 79.080 42.880 1.00 0.00 H +ATOM 3166 HG23 ILE A 206 74.730 78.430 44.390 1.00 0.00 H +ATOM 3167 CG1 ILE A 206 71.640 79.720 43.810 1.00 0.00 C +ATOM 3168 HG13 ILE A 206 71.160 78.810 43.810 1.00 0.00 H +ATOM 3169 HG12 ILE A 206 71.070 80.450 44.260 1.00 0.00 H +ATOM 3170 CD1 ILE A 206 71.840 80.140 42.350 1.00 0.00 C +ATOM 3171 HD11 ILE A 206 70.910 80.540 41.960 1.00 0.00 H +ATOM 3172 HD12 ILE A 206 72.620 80.900 42.290 1.00 0.00 H +ATOM 3173 HD13 ILE A 206 72.140 79.270 41.760 1.00 0.00 H +ATOM 3174 C ILE A 206 73.850 78.530 46.810 1.00 0.00 C +ATOM 3175 O ILE A 206 73.980 77.310 46.910 1.00 0.00 O +ATOM 3176 N ASP A 207 74.690 79.380 47.400 1.00 0.00 N +ATOM 3177 H ASP A 207 74.580 80.380 47.260 1.00 0.00 H +ATOM 3178 CA ASP A 207 75.770 78.920 48.250 1.00 0.00 C +ATOM 3179 HA ASP A 207 76.390 78.270 47.640 1.00 0.00 H +ATOM 3180 CB ASP A 207 76.670 80.060 48.720 1.00 0.00 C +ATOM 3181 HB3 ASP A 207 76.100 80.690 49.350 1.00 0.00 H +ATOM 3182 HB2 ASP A 207 77.460 79.650 49.270 1.00 0.00 H +ATOM 3183 CG ASP A 207 77.260 80.920 47.610 1.00 0.00 C +ATOM 3184 OD1 ASP A 207 77.800 80.370 46.630 1.00 0.00 O +ATOM 3185 OD2 ASP A 207 77.420 82.150 47.790 1.00 0.00 O +ATOM 3186 C ASP A 207 75.370 78.140 49.480 1.00 0.00 C +ATOM 3187 O ASP A 207 76.090 77.250 49.940 1.00 0.00 O +ATOM 3188 N GLU A 208 74.320 78.570 50.190 1.00 0.00 N +ATOM 3189 H GLU A 208 73.710 79.240 49.750 1.00 0.00 H +ATOM 3190 CA GLU A 208 73.960 78.200 51.540 1.00 0.00 C +ATOM 3191 HA GLU A 208 74.860 77.820 52.020 1.00 0.00 H +ATOM 3192 CB GLU A 208 73.520 79.440 52.330 1.00 0.00 C +ATOM 3193 HB3 GLU A 208 72.780 80.010 51.750 1.00 0.00 H +ATOM 3194 HB2 GLU A 208 73.060 79.130 53.280 1.00 0.00 H +ATOM 3195 CG GLU A 208 74.750 80.300 52.610 1.00 0.00 C +ATOM 3196 HG3 GLU A 208 75.190 80.590 51.670 1.00 0.00 H +ATOM 3197 HG2 GLU A 208 74.440 81.200 53.120 1.00 0.00 H +ATOM 3198 CD GLU A 208 75.780 79.570 53.450 1.00 0.00 C +ATOM 3199 OE1 GLU A 208 75.560 79.000 54.540 1.00 0.00 O +ATOM 3200 OE2 GLU A 208 76.940 79.650 52.990 1.00 0.00 O +ATOM 3201 C GLU A 208 72.930 77.090 51.590 1.00 0.00 C +ATOM 3202 O GLU A 208 73.000 76.220 52.460 1.00 0.00 O +ATOM 3203 N TYR A 209 71.960 77.040 50.660 1.00 0.00 N +ATOM 3204 H TYR A 209 72.010 77.720 49.920 1.00 0.00 H +ATOM 3205 CA TYR A 209 70.840 76.130 50.580 1.00 0.00 C +ATOM 3206 HA TYR A 209 70.520 75.850 51.580 1.00 0.00 H +ATOM 3207 CB TYR A 209 69.680 76.810 49.850 1.00 0.00 C +ATOM 3208 HB3 TYR A 209 69.530 77.790 50.260 1.00 0.00 H +ATOM 3209 HB2 TYR A 209 69.970 76.990 48.820 1.00 0.00 H +ATOM 3210 CG TYR A 209 68.380 76.040 49.870 1.00 0.00 C +ATOM 3211 CD1 TYR A 209 67.700 75.840 51.080 1.00 0.00 C +ATOM 3212 HD1 TYR A 209 68.030 76.330 51.980 1.00 0.00 H +ATOM 3213 CE1 TYR A 209 66.590 74.990 51.100 1.00 0.00 C +ATOM 3214 HE1 TYR A 209 66.040 74.880 52.030 1.00 0.00 H +ATOM 3215 CZ TYR A 209 66.140 74.280 49.970 1.00 0.00 C +ATOM 3216 OH TYR A 209 65.130 73.370 50.070 1.00 0.00 O +ATOM 3217 HH TYR A 209 65.010 72.840 49.280 1.00 0.00 H +ATOM 3218 CE2 TYR A 209 66.800 74.520 48.750 1.00 0.00 C +ATOM 3219 HE2 TYR A 209 66.440 74.090 47.830 1.00 0.00 H +ATOM 3220 CD2 TYR A 209 67.940 75.340 48.740 1.00 0.00 C +ATOM 3221 HD2 TYR A 209 68.500 75.440 47.830 1.00 0.00 H +ATOM 3222 C TYR A 209 71.180 74.870 49.790 1.00 0.00 C +ATOM 3223 O TYR A 209 70.850 73.800 50.290 1.00 0.00 O +ATOM 3224 N ILE A 210 71.890 74.890 48.660 1.00 0.00 N +ATOM 3225 H ILE A 210 72.160 75.790 48.290 1.00 0.00 H +ATOM 3226 CA ILE A 210 72.330 73.740 47.890 1.00 0.00 C +ATOM 3227 HA ILE A 210 71.570 72.960 47.990 1.00 0.00 H +ATOM 3228 CB ILE A 210 72.470 74.090 46.420 1.00 0.00 C +ATOM 3229 HB ILE A 210 73.340 74.740 46.320 1.00 0.00 H +ATOM 3230 CG2 ILE A 210 72.820 72.760 45.750 1.00 0.00 C +ATOM 3231 HG21 ILE A 210 72.850 72.900 44.660 1.00 0.00 H +ATOM 3232 HG22 ILE A 210 73.790 72.420 46.100 1.00 0.00 H +ATOM 3233 HG23 ILE A 210 72.060 72.020 45.990 1.00 0.00 H +ATOM 3234 CG1 ILE A 210 71.290 74.800 45.750 1.00 0.00 C +ATOM 3235 HG13 ILE A 210 70.450 74.170 45.820 1.00 0.00 H +ATOM 3236 HG12 ILE A 210 71.120 75.700 46.260 1.00 0.00 H +ATOM 3237 CD1 ILE A 210 71.530 75.130 44.280 1.00 0.00 C +ATOM 3238 HD11 ILE A 210 71.440 74.220 43.690 1.00 0.00 H +ATOM 3239 HD12 ILE A 210 70.790 75.850 43.950 1.00 0.00 H +ATOM 3240 HD13 ILE A 210 72.530 75.550 44.160 1.00 0.00 H +ATOM 3241 C ILE A 210 73.610 73.220 48.540 1.00 0.00 C +ATOM 3242 O ILE A 210 74.580 73.970 48.540 1.00 0.00 O +ATOM 3243 N PRO A 211 73.690 72.040 49.150 1.00 0.00 N +ATOM 3244 CD PRO A 211 72.610 71.080 49.280 1.00 0.00 C +ATOM 3245 HD3 PRO A 211 71.820 71.470 49.960 1.00 0.00 H +ATOM 3246 HD2 PRO A 211 72.150 70.880 48.280 1.00 0.00 H +ATOM 3247 CG PRO A 211 73.220 69.800 49.840 1.00 0.00 C +ATOM 3248 HG3 PRO A 211 72.490 69.220 50.530 1.00 0.00 H +ATOM 3249 HG2 PRO A 211 73.540 69.050 49.010 1.00 0.00 H +ATOM 3250 CB PRO A 211 74.420 70.370 50.600 1.00 0.00 C +ATOM 3251 HB3 PRO A 211 74.120 70.680 51.630 1.00 0.00 H +ATOM 3252 HB2 PRO A 211 75.230 69.600 50.690 1.00 0.00 H +ATOM 3253 CA PRO A 211 74.910 71.560 49.790 1.00 0.00 C +ATOM 3254 HA PRO A 211 75.360 72.330 50.420 1.00 0.00 H +ATOM 3255 C PRO A 211 75.840 71.140 48.660 1.00 0.00 C +ATOM 3256 O PRO A 211 75.430 70.890 47.530 1.00 0.00 O +ATOM 3257 N THR A 212 77.130 71.110 48.980 1.00 0.00 N +ATOM 3258 H THR A 212 77.430 71.430 49.890 1.00 0.00 H +ATOM 3259 CA THR A 212 78.160 70.620 48.080 1.00 0.00 C +ATOM 3260 HA THR A 212 77.970 71.000 47.080 1.00 0.00 H +ATOM 3261 CB THR A 212 79.590 70.980 48.480 1.00 0.00 C +ATOM 3262 HB THR A 212 79.800 70.520 49.450 1.00 0.00 H +ATOM 3263 CG2 THR A 212 80.630 70.460 47.480 1.00 0.00 C +ATOM 3264 HG21 THR A 212 81.600 70.400 47.970 1.00 0.00 H +ATOM 3265 HG22 THR A 212 80.340 69.480 47.130 1.00 0.00 H +ATOM 3266 HG23 THR A 212 80.690 71.150 46.640 1.00 0.00 H +ATOM 3267 OG1 THR A 212 79.720 72.370 48.610 1.00 0.00 O +ATOM 3268 HG1 THR A 212 80.340 72.560 49.320 1.00 0.00 H +ATOM 3269 C THR A 212 77.930 69.120 48.100 1.00 0.00 C +ATOM 3270 O THR A 212 78.090 68.590 49.190 1.00 0.00 O +ATOM 3271 N PRO A 213 77.610 68.430 47.000 1.00 0.00 N +ATOM 3272 CD PRO A 213 77.600 68.970 45.650 1.00 0.00 C +ATOM 3273 HD3 PRO A 213 77.290 70.060 45.650 1.00 0.00 H +ATOM 3274 HD2 PRO A 213 78.630 68.910 45.180 1.00 0.00 H +ATOM 3275 CG PRO A 213 76.600 68.100 44.900 1.00 0.00 C +ATOM 3276 HG3 PRO A 213 75.510 68.470 45.040 1.00 0.00 H +ATOM 3277 HG2 PRO A 213 76.800 68.090 43.760 1.00 0.00 H +ATOM 3278 CB PRO A 213 76.830 66.730 45.540 1.00 0.00 C +ATOM 3279 HB3 PRO A 213 75.880 66.130 45.540 1.00 0.00 H +ATOM 3280 HB2 PRO A 213 77.600 66.160 44.970 1.00 0.00 H +ATOM 3281 CA PRO A 213 77.290 67.020 46.960 1.00 0.00 C +ATOM 3282 HA PRO A 213 76.490 66.790 47.670 1.00 0.00 H +ATOM 3283 C PRO A 213 78.550 66.250 47.340 1.00 0.00 C +ATOM 3284 O PRO A 213 79.670 66.740 47.180 1.00 0.00 O +ATOM 3285 N VAL A 214 78.370 65.040 47.890 1.00 0.00 N +ATOM 3286 H VAL A 214 77.420 64.790 48.120 1.00 0.00 H +ATOM 3287 CA VAL A 214 79.340 64.010 48.200 1.00 0.00 C +ATOM 3288 HA VAL A 214 80.190 64.460 48.710 1.00 0.00 H +ATOM 3289 CB VAL A 214 78.630 63.060 49.160 1.00 0.00 C +ATOM 3290 HB VAL A 214 77.650 62.810 48.740 1.00 0.00 H +ATOM 3291 CG1 VAL A 214 79.440 61.780 49.310 1.00 0.00 C +ATOM 3292 HG11 VAL A 214 79.060 61.210 50.160 1.00 0.00 H +ATOM 3293 HG12 VAL A 214 79.360 61.190 48.400 1.00 0.00 H +ATOM 3294 HG13 VAL A 214 80.490 62.030 49.490 1.00 0.00 H +ATOM 3295 CG2 VAL A 214 78.420 63.630 50.560 1.00 0.00 C +ATOM 3296 HG21 VAL A 214 79.380 63.660 51.080 1.00 0.00 H +ATOM 3297 HG22 VAL A 214 78.010 64.630 50.490 1.00 0.00 H +ATOM 3298 HG23 VAL A 214 77.740 62.980 51.120 1.00 0.00 H +ATOM 3299 C VAL A 214 79.820 63.400 46.890 1.00 0.00 C +ATOM 3300 O VAL A 214 78.970 62.950 46.130 1.00 0.00 O +ATOM 3301 N ARG A 215 81.110 63.630 46.620 1.00 0.00 N +ATOM 3302 H ARG A 215 81.700 64.130 47.270 1.00 0.00 H +ATOM 3303 CA ARG A 215 81.680 63.150 45.380 1.00 0.00 C +ATOM 3304 HA ARG A 215 80.860 63.040 44.670 1.00 0.00 H +ATOM 3305 CB ARG A 215 82.650 64.170 44.770 1.00 0.00 C +ATOM 3306 HB3 ARG A 215 83.460 64.170 45.350 1.00 0.00 H +ATOM 3307 HB2 ARG A 215 82.850 63.850 43.840 1.00 0.00 H +ATOM 3308 CG ARG A 215 82.200 65.620 44.640 1.00 0.00 C +ATOM 3309 HG3 ARG A 215 82.170 66.040 45.600 1.00 0.00 H +ATOM 3310 HG2 ARG A 215 82.890 66.120 44.030 1.00 0.00 H +ATOM 3311 CD ARG A 215 80.810 65.780 44.020 1.00 0.00 C +ATOM 3312 HD3 ARG A 215 80.720 65.090 43.180 1.00 0.00 H +ATOM 3313 HD2 ARG A 215 80.060 65.510 44.750 1.00 0.00 H +ATOM 3314 NE ARG A 215 80.570 67.140 43.550 1.00 0.00 N +ATOM 3315 HE ARG A 215 81.230 67.860 43.800 1.00 0.00 H +ATOM 3316 CZ ARG A 215 79.490 67.430 42.810 1.00 0.00 C +ATOM 3317 NH1 ARG A 215 78.610 66.500 42.430 1.00 0.00 N +ATOM 3318 HH11 ARG A 215 78.750 65.540 42.710 1.00 0.00 H +ATOM 3319 HH12 ARG A 215 77.810 66.750 41.870 1.00 0.00 H +ATOM 3320 NH2 ARG A 215 79.290 68.610 42.210 1.00 0.00 N +ATOM 3321 HH21 ARG A 215 79.970 69.350 42.300 1.00 0.00 H +ATOM 3322 HH22 ARG A 215 78.450 68.770 41.660 1.00 0.00 H +ATOM 3323 C ARG A 215 82.320 61.780 45.550 1.00 0.00 C +ATOM 3324 O ARG A 215 83.340 61.710 46.240 1.00 0.00 O +ATOM 3325 N ASP A 216 81.850 60.720 44.900 1.00 0.00 N +ATOM 3326 H ASP A 216 81.080 60.850 44.260 1.00 0.00 H +ATOM 3327 CA ASP A 216 82.330 59.360 45.020 1.00 0.00 C +ATOM 3328 HA ASP A 216 82.840 59.320 45.990 1.00 0.00 H +ATOM 3329 CB ASP A 216 81.210 58.320 45.110 1.00 0.00 C +ATOM 3330 HB3 ASP A 216 80.400 58.780 45.560 1.00 0.00 H +ATOM 3331 HB2 ASP A 216 80.950 58.050 44.140 1.00 0.00 H +ATOM 3332 CG ASP A 216 81.530 57.050 45.880 1.00 0.00 C +ATOM 3333 OD1 ASP A 216 82.690 56.900 46.320 1.00 0.00 O +ATOM 3334 OD2 ASP A 216 80.520 56.380 46.190 1.00 0.00 O +ATOM 3335 C ASP A 216 83.420 59.130 43.980 1.00 0.00 C +ATOM 3336 O ASP A 216 83.140 58.580 42.920 1.00 0.00 O +ATOM 3337 N VAL A 217 84.670 59.490 44.300 1.00 0.00 N +ATOM 3338 H VAL A 217 84.830 59.760 45.260 1.00 0.00 H +ATOM 3339 CA VAL A 217 85.840 59.550 43.450 1.00 0.00 C +ATOM 3340 HA VAL A 217 85.450 59.750 42.450 1.00 0.00 H +ATOM 3341 CB VAL A 217 86.770 60.710 43.770 1.00 0.00 C +ATOM 3342 HB VAL A 217 87.580 60.680 43.040 1.00 0.00 H +ATOM 3343 CG1 VAL A 217 86.030 62.020 43.550 1.00 0.00 C +ATOM 3344 HG11 VAL A 217 86.730 62.850 43.610 1.00 0.00 H +ATOM 3345 HG12 VAL A 217 85.550 62.020 42.570 1.00 0.00 H +ATOM 3346 HG13 VAL A 217 85.260 62.140 44.320 1.00 0.00 H +ATOM 3347 CG2 VAL A 217 87.400 60.660 45.160 1.00 0.00 C +ATOM 3348 HG21 VAL A 217 88.310 61.250 45.160 1.00 0.00 H +ATOM 3349 HG22 VAL A 217 86.700 61.070 45.880 1.00 0.00 H +ATOM 3350 HG23 VAL A 217 87.620 59.630 45.410 1.00 0.00 H +ATOM 3351 C VAL A 217 86.600 58.230 43.330 1.00 0.00 C +ATOM 3352 O VAL A 217 87.410 58.010 42.430 1.00 0.00 O +ATOM 3353 N ASP A 218 86.350 57.360 44.310 1.00 0.00 N +ATOM 3354 H ASP A 218 85.680 57.620 45.020 1.00 0.00 H +ATOM 3355 CA ASP A 218 86.950 56.050 44.460 1.00 0.00 C +ATOM 3356 HA ASP A 218 87.950 56.110 44.020 1.00 0.00 H +ATOM 3357 CB ASP A 218 87.150 55.770 45.950 1.00 0.00 C +ATOM 3358 HB3 ASP A 218 86.210 55.940 46.480 1.00 0.00 H +ATOM 3359 HB2 ASP A 218 87.430 54.720 46.090 1.00 0.00 H +ATOM 3360 CG ASP A 218 88.240 56.670 46.510 1.00 0.00 C +ATOM 3361 OD1 ASP A 218 89.420 56.310 46.320 1.00 0.00 O +ATOM 3362 OD2 ASP A 218 88.000 57.650 47.250 1.00 0.00 O +ATOM 3363 C ASP A 218 86.210 54.940 43.720 1.00 0.00 C +ATOM 3364 O ASP A 218 86.650 53.790 43.790 1.00 0.00 O +ATOM 3365 N LYS A 219 85.090 55.270 43.080 1.00 0.00 N +ATOM 3366 H LYS A 219 84.720 56.210 43.120 1.00 0.00 H +ATOM 3367 CA LYS A 219 84.370 54.280 42.290 1.00 0.00 C +ATOM 3368 HA LYS A 219 84.390 53.300 42.770 1.00 0.00 H +ATOM 3369 CB LYS A 219 82.960 54.830 42.170 1.00 0.00 C +ATOM 3370 HB3 LYS A 219 83.010 55.860 41.840 1.00 0.00 H +ATOM 3371 HB2 LYS A 219 82.410 54.250 41.450 1.00 0.00 H +ATOM 3372 CG LYS A 219 82.240 54.780 43.520 1.00 0.00 C +ATOM 3373 HG3 LYS A 219 82.770 55.360 44.180 1.00 0.00 H +ATOM 3374 HG2 LYS A 219 81.280 55.150 43.380 1.00 0.00 H +ATOM 3375 CD LYS A 219 82.110 53.380 44.120 1.00 0.00 C +ATOM 3376 HD3 LYS A 219 81.920 52.720 43.350 1.00 0.00 H +ATOM 3377 HD2 LYS A 219 83.000 53.160 44.600 1.00 0.00 H +ATOM 3378 CE LYS A 219 80.990 53.220 45.150 1.00 0.00 C +ATOM 3379 HE3 LYS A 219 81.210 52.370 45.770 1.00 0.00 H +ATOM 3380 HE2 LYS A 219 80.970 54.100 45.780 1.00 0.00 H +ATOM 3381 NZ LYS A 219 79.670 53.040 44.530 1.00 0.00 N +ATOM 3382 HZ1 LYS A 219 79.600 52.110 44.140 1.00 0.00 H +ATOM 3383 HZ2 LYS A 219 78.950 53.170 45.230 1.00 0.00 H +ATOM 3384 HZ3 LYS A 219 79.550 53.720 43.790 1.00 0.00 H +ATOM 3385 C LYS A 219 84.980 54.240 40.900 1.00 0.00 C +ATOM 3386 O LYS A 219 85.660 55.130 40.390 1.00 0.00 O +ATOM 3387 N PRO A 220 84.550 53.200 40.180 1.00 0.00 N +ATOM 3388 CD PRO A 220 83.920 51.980 40.640 1.00 0.00 C +ATOM 3389 HD3 PRO A 220 84.680 51.300 41.070 1.00 0.00 H +ATOM 3390 HD2 PRO A 220 83.170 52.200 41.420 1.00 0.00 H +ATOM 3391 CG PRO A 220 83.240 51.320 39.440 1.00 0.00 C +ATOM 3392 HG3 PRO A 220 83.250 50.180 39.530 1.00 0.00 H +ATOM 3393 HG2 PRO A 220 82.150 51.640 39.340 1.00 0.00 H +ATOM 3394 CB PRO A 220 84.080 51.790 38.260 1.00 0.00 C +ATOM 3395 HB3 PRO A 220 84.900 51.040 38.000 1.00 0.00 H +ATOM 3396 HB2 PRO A 220 83.440 51.930 37.320 1.00 0.00 H +ATOM 3397 CA PRO A 220 84.660 53.120 38.740 1.00 0.00 C +ATOM 3398 HA PRO A 220 85.720 53.090 38.510 1.00 0.00 H +ATOM 3399 C PRO A 220 84.090 54.320 38.000 1.00 0.00 C +ATOM 3400 O PRO A 220 82.920 54.650 38.210 1.00 0.00 O +ATOM 3401 N PHE A 221 84.890 54.880 37.100 1.00 0.00 N +ATOM 3402 H PHE A 221 85.810 54.480 36.950 1.00 0.00 H +ATOM 3403 CA PHE A 221 84.560 56.040 36.290 1.00 0.00 C +ATOM 3404 HA PHE A 221 84.430 56.870 36.980 1.00 0.00 H +ATOM 3405 CB PHE A 221 85.670 56.440 35.320 1.00 0.00 C +ATOM 3406 HB3 PHE A 221 86.520 56.690 35.880 1.00 0.00 H +ATOM 3407 HB2 PHE A 221 85.930 55.600 34.760 1.00 0.00 H +ATOM 3408 CG PHE A 221 85.390 57.580 34.360 1.00 0.00 C +ATOM 3409 CD1 PHE A 221 85.280 58.860 34.910 1.00 0.00 C +ATOM 3410 HD1 PHE A 221 85.300 59.020 35.980 1.00 0.00 H +ATOM 3411 CE1 PHE A 221 85.160 59.950 34.030 1.00 0.00 C +ATOM 3412 HE1 PHE A 221 85.180 60.950 34.410 1.00 0.00 H +ATOM 3413 CZ PHE A 221 85.000 59.730 32.650 1.00 0.00 C +ATOM 3414 HZ PHE A 221 84.830 60.580 32.000 1.00 0.00 H +ATOM 3415 CE2 PHE A 221 85.050 58.450 32.100 1.00 0.00 C +ATOM 3416 HE2 PHE A 221 84.910 58.280 31.040 1.00 0.00 H +ATOM 3417 CD2 PHE A 221 85.300 57.390 32.980 1.00 0.00 C +ATOM 3418 HD2 PHE A 221 85.430 56.400 32.580 1.00 0.00 H +ATOM 3419 C PHE A 221 83.260 55.910 35.510 1.00 0.00 C +ATOM 3420 O PHE A 221 83.080 54.880 34.860 1.00 0.00 O +ATOM 3421 N LEU A 222 82.440 56.960 35.490 1.00 0.00 N +ATOM 3422 H LEU A 222 82.710 57.770 36.030 1.00 0.00 H +ATOM 3423 CA LEU A 222 81.180 57.070 34.790 1.00 0.00 C +ATOM 3424 HA LEU A 222 81.280 56.600 33.810 1.00 0.00 H +ATOM 3425 CB LEU A 222 80.090 56.350 35.580 1.00 0.00 C +ATOM 3426 HB3 LEU A 222 80.370 55.380 35.650 1.00 0.00 H +ATOM 3427 HB2 LEU A 222 80.030 56.790 36.480 1.00 0.00 H +ATOM 3428 CG LEU A 222 78.670 56.350 35.000 1.00 0.00 C +ATOM 3429 HG LEU A 222 78.370 57.390 34.980 1.00 0.00 H +ATOM 3430 CD1 LEU A 222 78.570 55.870 33.550 1.00 0.00 C +ATOM 3431 HD11 LEU A 222 79.090 54.920 33.450 1.00 0.00 H +ATOM 3432 HD12 LEU A 222 77.520 55.740 33.290 1.00 0.00 H +ATOM 3433 HD13 LEU A 222 79.020 56.610 32.890 1.00 0.00 H +ATOM 3434 CD2 LEU A 222 77.680 55.650 35.920 1.00 0.00 C +ATOM 3435 HD21 LEU A 222 77.780 56.050 36.930 1.00 0.00 H +ATOM 3436 HD22 LEU A 222 76.660 55.830 35.560 1.00 0.00 H +ATOM 3437 HD23 LEU A 222 77.880 54.580 35.930 1.00 0.00 H +ATOM 3438 C LEU A 222 80.780 58.520 34.610 1.00 0.00 C +ATOM 3439 O LEU A 222 80.720 59.210 35.620 1.00 0.00 O +ATOM 3440 N MET A 223 80.660 58.930 33.340 1.00 0.00 N +ATOM 3441 H MET A 223 80.830 58.250 32.610 1.00 0.00 H +ATOM 3442 CA MET A 223 80.320 60.260 32.910 1.00 0.00 C +ATOM 3443 HA MET A 223 79.830 60.820 33.710 1.00 0.00 H +ATOM 3444 CB MET A 223 81.530 61.010 32.370 1.00 0.00 C +ATOM 3445 HB3 MET A 223 82.240 61.160 33.180 1.00 0.00 H +ATOM 3446 HB2 MET A 223 81.990 60.420 31.590 1.00 0.00 H +ATOM 3447 CG MET A 223 81.120 62.370 31.810 1.00 0.00 C +ATOM 3448 HG3 MET A 223 80.090 62.320 31.490 1.00 0.00 H +ATOM 3449 HG2 MET A 223 81.110 63.090 32.610 1.00 0.00 H +ATOM 3450 SD MET A 223 82.130 63.010 30.450 1.00 0.00 S +ATOM 3451 CE MET A 223 81.060 62.440 29.110 1.00 0.00 C +ATOM 3452 HE1 MET A 223 81.530 62.680 28.150 1.00 0.00 H +ATOM 3453 HE2 MET A 223 80.920 61.360 29.180 1.00 0.00 H +ATOM 3454 HE3 MET A 223 80.100 62.940 29.170 1.00 0.00 H +ATOM 3455 C MET A 223 79.340 59.960 31.790 1.00 0.00 C +ATOM 3456 O MET A 223 79.710 59.450 30.730 1.00 0.00 O +ATOM 3457 N PRO A 224 78.020 60.140 31.950 1.00 0.00 N +ATOM 3458 CD PRO A 224 77.300 60.260 33.200 1.00 0.00 C +ATOM 3459 HD3 PRO A 224 77.710 59.540 33.970 1.00 0.00 H +ATOM 3460 HD2 PRO A 224 77.400 61.300 33.630 1.00 0.00 H +ATOM 3461 CG PRO A 224 75.850 59.930 32.880 1.00 0.00 C +ATOM 3462 HG3 PRO A 224 75.650 58.800 32.890 1.00 0.00 H +ATOM 3463 HG2 PRO A 224 75.120 60.410 33.620 1.00 0.00 H +ATOM 3464 CB PRO A 224 75.700 60.520 31.470 1.00 0.00 C +ATOM 3465 HB3 PRO A 224 74.870 60.000 30.880 1.00 0.00 H +ATOM 3466 HB2 PRO A 224 75.430 61.640 31.500 1.00 0.00 H +ATOM 3467 CA PRO A 224 77.080 60.280 30.870 1.00 0.00 C +ATOM 3468 HA PRO A 224 77.040 59.330 30.340 1.00 0.00 H +ATOM 3469 C PRO A 224 77.450 61.350 29.850 1.00 0.00 C +ATOM 3470 O PRO A 224 77.830 62.450 30.250 1.00 0.00 O +ATOM 3471 N VAL A 225 77.360 61.070 28.550 1.00 0.00 N +ATOM 3472 H VAL A 225 77.010 60.160 28.280 1.00 0.00 H +ATOM 3473 CA VAL A 225 77.710 61.960 27.470 1.00 0.00 C +ATOM 3474 HA VAL A 225 78.610 62.520 27.740 1.00 0.00 H +ATOM 3475 CB VAL A 225 78.000 61.180 26.190 1.00 0.00 C +ATOM 3476 HB VAL A 225 77.090 60.600 26.000 1.00 0.00 H +ATOM 3477 CG1 VAL A 225 78.240 61.960 24.900 1.00 0.00 C +ATOM 3478 HG11 VAL A 225 77.350 62.540 24.650 1.00 0.00 H +ATOM 3479 HG12 VAL A 225 79.080 62.630 25.030 1.00 0.00 H +ATOM 3480 HG13 VAL A 225 78.450 61.260 24.090 1.00 0.00 H +ATOM 3481 CG2 VAL A 225 79.110 60.140 26.270 1.00 0.00 C +ATOM 3482 HG21 VAL A 225 78.990 59.410 25.470 1.00 0.00 H +ATOM 3483 HG22 VAL A 225 80.080 60.640 26.160 1.00 0.00 H +ATOM 3484 HG23 VAL A 225 79.070 59.630 27.230 1.00 0.00 H +ATOM 3485 C VAL A 225 76.600 62.950 27.150 1.00 0.00 C +ATOM 3486 O VAL A 225 75.490 62.510 26.870 1.00 0.00 O +ATOM 3487 N GLU A 226 76.840 64.240 27.390 1.00 0.00 N +ATOM 3488 H GLU A 226 77.740 64.540 27.730 1.00 0.00 H +ATOM 3489 CA GLU A 226 75.830 65.260 27.170 1.00 0.00 C +ATOM 3490 HA GLU A 226 74.890 64.770 27.420 1.00 0.00 H +ATOM 3491 CB GLU A 226 75.970 66.350 28.240 1.00 0.00 C +ATOM 3492 HB3 GLU A 226 75.060 66.780 28.350 1.00 0.00 H +ATOM 3493 HB2 GLU A 226 76.280 65.890 29.090 1.00 0.00 H +ATOM 3494 CG GLU A 226 76.960 67.470 27.950 1.00 0.00 C +ATOM 3495 HG3 GLU A 226 77.300 67.810 28.850 1.00 0.00 H +ATOM 3496 HG2 GLU A 226 77.730 67.070 27.420 1.00 0.00 H +ATOM 3497 CD GLU A 226 76.460 68.680 27.170 1.00 0.00 C +ATOM 3498 OE1 GLU A 226 75.260 68.990 27.350 1.00 0.00 O +ATOM 3499 OE2 GLU A 226 77.230 69.360 26.460 1.00 0.00 O +ATOM 3500 C GLU A 226 75.640 65.750 25.750 1.00 0.00 C +ATOM 3501 O GLU A 226 74.510 66.060 25.390 1.00 0.00 O +ATOM 3502 N ASP A 227 76.700 65.780 24.930 1.00 0.00 N +ATOM 3503 H ASP A 227 77.540 65.380 25.310 1.00 0.00 H +ATOM 3504 CA ASP A 227 76.900 66.260 23.570 1.00 0.00 C +ATOM 3505 HA ASP A 227 76.170 65.720 22.980 1.00 0.00 H +ATOM 3506 CB ASP A 227 76.560 67.730 23.360 1.00 0.00 C +ATOM 3507 HB3 ASP A 227 75.590 67.880 23.690 1.00 0.00 H +ATOM 3508 HB2 ASP A 227 77.210 68.290 23.930 1.00 0.00 H +ATOM 3509 CG ASP A 227 76.640 68.240 21.920 1.00 0.00 C +ATOM 3510 OD1 ASP A 227 76.130 67.500 21.060 1.00 0.00 O +ATOM 3511 OD2 ASP A 227 77.160 69.360 21.740 1.00 0.00 O +ATOM 3512 C ASP A 227 78.250 65.750 23.090 1.00 0.00 C +ATOM 3513 O ASP A 227 79.140 65.430 23.880 1.00 0.00 O +ATOM 3514 N VAL A 228 78.340 65.760 21.760 1.00 0.00 N +ATOM 3515 H VAL A 228 77.520 66.020 21.230 1.00 0.00 H +ATOM 3516 CA VAL A 228 79.530 65.450 20.980 1.00 0.00 C +ATOM 3517 HA VAL A 228 80.370 65.400 21.680 1.00 0.00 H +ATOM 3518 CB VAL A 228 79.380 64.090 20.320 1.00 0.00 C +ATOM 3519 HB VAL A 228 78.570 64.120 19.590 1.00 0.00 H +ATOM 3520 CG1 VAL A 228 80.690 63.740 19.630 1.00 0.00 C +ATOM 3521 HG11 VAL A 228 80.570 62.810 19.070 1.00 0.00 H +ATOM 3522 HG12 VAL A 228 80.970 64.540 18.940 1.00 0.00 H +ATOM 3523 HG13 VAL A 228 81.480 63.610 20.370 1.00 0.00 H +ATOM 3524 CG2 VAL A 228 79.070 63.050 21.390 1.00 0.00 C +ATOM 3525 HG21 VAL A 228 78.100 63.270 21.840 1.00 0.00 H +ATOM 3526 HG22 VAL A 228 79.040 62.060 20.940 1.00 0.00 H +ATOM 3527 HG23 VAL A 228 79.840 63.070 22.160 1.00 0.00 H +ATOM 3528 C VAL A 228 79.780 66.610 20.030 1.00 0.00 C +ATOM 3529 O VAL A 228 78.850 67.090 19.390 1.00 0.00 O +ATOM 3530 N PHE A 229 81.060 66.970 19.900 1.00 0.00 N +ATOM 3531 H PHE A 229 81.750 66.550 20.500 1.00 0.00 H +ATOM 3532 CA PHE A 229 81.530 67.950 18.930 1.00 0.00 C +ATOM 3533 HA PHE A 229 80.960 67.740 18.030 1.00 0.00 H +ATOM 3534 CB PHE A 229 81.190 69.400 19.260 1.00 0.00 C +ATOM 3535 HB3 PHE A 229 81.490 69.990 18.460 1.00 0.00 H +ATOM 3536 HB2 PHE A 229 80.150 69.490 19.300 1.00 0.00 H +ATOM 3537 CG PHE A 229 81.760 70.000 20.530 1.00 0.00 C +ATOM 3538 CD1 PHE A 229 83.120 70.290 20.670 1.00 0.00 C +ATOM 3539 HD1 PHE A 229 83.750 70.270 19.800 1.00 0.00 H +ATOM 3540 CE1 PHE A 229 83.680 70.610 21.910 1.00 0.00 C +ATOM 3541 HE1 PHE A 229 84.740 70.780 22.010 1.00 0.00 H +ATOM 3542 CZ PHE A 229 82.830 70.710 23.020 1.00 0.00 C +ATOM 3543 HZ PHE A 229 83.250 70.920 24.000 1.00 0.00 H +ATOM 3544 CE2 PHE A 229 81.450 70.540 22.880 1.00 0.00 C +ATOM 3545 HE2 PHE A 229 80.800 70.680 23.720 1.00 0.00 H +ATOM 3546 CD2 PHE A 229 80.920 70.190 21.630 1.00 0.00 C +ATOM 3547 HD2 PHE A 229 79.850 70.060 21.520 1.00 0.00 H +ATOM 3548 C PHE A 229 82.980 67.730 18.520 1.00 0.00 C +ATOM 3549 O PHE A 229 83.660 67.010 19.240 1.00 0.00 O +ATOM 3550 N THR A 230 83.400 68.280 17.380 1.00 0.00 N +ATOM 3551 H THR A 230 82.740 68.800 16.810 1.00 0.00 H +ATOM 3552 CA THR A 230 84.750 68.190 16.870 1.00 0.00 C +ATOM 3553 HA THR A 230 85.290 67.300 17.210 1.00 0.00 H +ATOM 3554 CB THR A 230 84.610 68.280 15.360 1.00 0.00 C +ATOM 3555 HB THR A 230 84.090 69.200 15.110 1.00 0.00 H +ATOM 3556 CG2 THR A 230 85.900 68.200 14.550 1.00 0.00 C +ATOM 3557 HG21 THR A 230 85.680 68.290 13.490 1.00 0.00 H +ATOM 3558 HG22 THR A 230 86.560 69.020 14.850 1.00 0.00 H +ATOM 3559 HG23 THR A 230 86.400 67.250 14.740 1.00 0.00 H +ATOM 3560 OG1 THR A 230 83.870 67.190 14.840 1.00 0.00 O +ATOM 3561 HG1 THR A 230 84.440 66.420 14.810 1.00 0.00 H +ATOM 3562 C THR A 230 85.440 69.500 17.240 1.00 0.00 C +ATOM 3563 O THR A 230 84.940 70.590 16.970 1.00 0.00 O +ATOM 3564 N ILE A 231 86.700 69.360 17.670 1.00 0.00 N +ATOM 3565 H ILE A 231 87.020 68.470 18.000 1.00 0.00 H +ATOM 3566 CA ILE A 231 87.630 70.470 17.660 1.00 0.00 C +ATOM 3567 HA ILE A 231 87.040 71.370 17.480 1.00 0.00 H +ATOM 3568 CB ILE A 231 88.330 70.680 19.000 1.00 0.00 C +ATOM 3569 HB ILE A 231 89.010 69.840 19.150 1.00 0.00 H +ATOM 3570 CG2 ILE A 231 89.170 71.950 18.940 1.00 0.00 C +ATOM 3571 HG21 ILE A 231 89.660 72.110 19.890 1.00 0.00 H +ATOM 3572 HG22 ILE A 231 89.910 71.850 18.150 1.00 0.00 H +ATOM 3573 HG23 ILE A 231 88.520 72.800 18.720 1.00 0.00 H +ATOM 3574 CG1 ILE A 231 87.310 70.640 20.140 1.00 0.00 C +ATOM 3575 HG13 ILE A 231 86.470 71.220 19.850 1.00 0.00 H +ATOM 3576 HG12 ILE A 231 87.020 69.630 20.290 1.00 0.00 H +ATOM 3577 CD1 ILE A 231 87.860 71.200 21.450 1.00 0.00 C +ATOM 3578 HD11 ILE A 231 87.120 71.060 22.240 1.00 0.00 H +ATOM 3579 HD12 ILE A 231 88.770 70.670 21.710 1.00 0.00 H +ATOM 3580 HD13 ILE A 231 88.070 72.260 21.330 1.00 0.00 H +ATOM 3581 C ILE A 231 88.630 70.370 16.520 1.00 0.00 C +ATOM 3582 O ILE A 231 89.380 69.400 16.600 1.00 0.00 O +ATOM 3583 N THR A 232 88.640 71.230 15.500 1.00 0.00 N +ATOM 3584 H THR A 232 88.040 72.040 15.530 1.00 0.00 H +ATOM 3585 CA THR A 232 89.480 71.080 14.330 1.00 0.00 C +ATOM 3586 HA THR A 232 89.290 70.090 13.910 1.00 0.00 H +ATOM 3587 CB THR A 232 89.180 72.100 13.230 1.00 0.00 C +ATOM 3588 HB THR A 232 89.990 72.060 12.500 1.00 0.00 H +ATOM 3589 CG2 THR A 232 87.880 71.710 12.540 1.00 0.00 C +ATOM 3590 HG21 THR A 232 87.080 71.640 13.280 1.00 0.00 H +ATOM 3591 HG22 THR A 232 87.620 72.460 11.790 1.00 0.00 H +ATOM 3592 HG23 THR A 232 88.010 70.740 12.050 1.00 0.00 H +ATOM 3593 OG1 THR A 232 89.100 73.420 13.720 1.00 0.00 O +ATOM 3594 HG1 THR A 232 88.490 73.440 14.460 1.00 0.00 H +ATOM 3595 C THR A 232 90.960 71.150 14.680 1.00 0.00 C +ATOM 3596 O THR A 232 91.390 72.140 15.270 1.00 0.00 O +ATOM 3597 N GLY A 233 91.700 70.080 14.390 1.00 0.00 N +ATOM 3598 H GLY A 233 91.240 69.300 13.940 1.00 0.00 H +ATOM 3599 CA GLY A 233 93.110 69.910 14.670 1.00 0.00 C +ATOM 3600 HA3 GLY A 233 93.520 69.410 13.870 1.00 0.00 H +ATOM 3601 HA2 GLY A 233 93.520 70.840 14.760 1.00 0.00 H +ATOM 3602 C GLY A 233 93.470 69.120 15.920 1.00 0.00 C +ATOM 3603 O GLY A 233 94.580 68.640 16.130 1.00 0.00 O +ATOM 3604 N ARG A 234 92.460 68.930 16.770 1.00 0.00 N +ATOM 3605 H ARG A 234 91.550 69.290 16.530 1.00 0.00 H +ATOM 3606 CA ARG A 234 92.560 68.240 18.040 1.00 0.00 C +ATOM 3607 HA ARG A 234 93.610 67.990 18.220 1.00 0.00 H +ATOM 3608 CB ARG A 234 92.110 69.230 19.110 1.00 0.00 C +ATOM 3609 HB3 ARG A 234 91.300 69.810 18.720 1.00 0.00 H +ATOM 3610 HB2 ARG A 234 91.800 68.690 19.970 1.00 0.00 H +ATOM 3611 CG ARG A 234 93.240 70.190 19.500 1.00 0.00 C +ATOM 3612 HG3 ARG A 234 94.050 69.620 19.910 1.00 0.00 H +ATOM 3613 HG2 ARG A 234 93.570 70.720 18.620 1.00 0.00 H +ATOM 3614 CD ARG A 234 92.760 71.200 20.540 1.00 0.00 C +ATOM 3615 HD3 ARG A 234 93.500 71.990 20.640 1.00 0.00 H +ATOM 3616 HD2 ARG A 234 91.830 71.660 20.200 1.00 0.00 H +ATOM 3617 NE ARG A 234 92.560 70.560 21.840 1.00 0.00 N +ATOM 3618 HE ARG A 234 93.190 69.810 22.080 1.00 0.00 H +ATOM 3619 CZ ARG A 234 91.590 70.880 22.700 1.00 0.00 C +ATOM 3620 NH1 ARG A 234 90.910 72.020 22.480 1.00 0.00 N +ATOM 3621 HH11 ARG A 234 91.130 72.590 21.680 1.00 0.00 H +ATOM 3622 HH12 ARG A 234 90.180 72.300 23.110 1.00 0.00 H +ATOM 3623 NH2 ARG A 234 91.190 70.190 23.780 1.00 0.00 N +ATOM 3624 HH21 ARG A 234 91.630 69.310 24.000 1.00 0.00 H +ATOM 3625 HH22 ARG A 234 90.440 70.540 24.360 1.00 0.00 H +ATOM 3626 C ARG A 234 91.740 66.960 18.110 1.00 0.00 C +ATOM 3627 O ARG A 234 92.250 65.980 18.660 1.00 0.00 O +ATOM 3628 N GLY A 235 90.500 66.900 17.640 1.00 0.00 N +ATOM 3629 H GLY A 235 90.080 67.740 17.270 1.00 0.00 H +ATOM 3630 CA GLY A 235 89.680 65.710 17.630 1.00 0.00 C +ATOM 3631 HA3 GLY A 235 89.560 65.400 16.640 1.00 0.00 H +ATOM 3632 HA2 GLY A 235 90.180 64.970 18.180 1.00 0.00 H +ATOM 3633 C GLY A 235 88.290 65.880 18.240 1.00 0.00 C +ATOM 3634 O GLY A 235 87.920 67.010 18.560 1.00 0.00 O +ATOM 3635 N THR A 236 87.580 64.750 18.340 1.00 0.00 N +ATOM 3636 H THR A 236 88.000 63.890 18.010 1.00 0.00 H +ATOM 3637 CA THR A 236 86.240 64.640 18.880 1.00 0.00 C +ATOM 3638 HA THR A 236 85.630 65.430 18.450 1.00 0.00 H +ATOM 3639 CB THR A 236 85.560 63.300 18.600 1.00 0.00 C +ATOM 3640 HB THR A 236 85.990 62.580 19.300 1.00 0.00 H +ATOM 3641 CG2 THR A 236 84.050 63.320 18.840 1.00 0.00 C +ATOM 3642 HG21 THR A 236 83.550 63.740 17.970 1.00 0.00 H +ATOM 3643 HG22 THR A 236 83.700 62.300 19.000 1.00 0.00 H +ATOM 3644 HG23 THR A 236 83.830 63.920 19.720 1.00 0.00 H +ATOM 3645 OG1 THR A 236 85.900 62.880 17.300 1.00 0.00 O +ATOM 3646 HG1 THR A 236 86.610 62.240 17.360 1.00 0.00 H +ATOM 3647 C THR A 236 86.240 64.790 20.390 1.00 0.00 C +ATOM 3648 O THR A 236 86.810 64.010 21.140 1.00 0.00 O +ATOM 3649 N VAL A 237 85.450 65.760 20.880 1.00 0.00 N +ATOM 3650 H VAL A 237 84.980 66.340 20.210 1.00 0.00 H +ATOM 3651 CA VAL A 237 85.170 66.080 22.260 1.00 0.00 C +ATOM 3652 HA VAL A 237 85.860 65.500 22.880 1.00 0.00 H +ATOM 3653 CB VAL A 237 85.380 67.550 22.610 1.00 0.00 C +ATOM 3654 HB VAL A 237 84.880 68.160 21.850 1.00 0.00 H +ATOM 3655 CG1 VAL A 237 84.870 68.000 23.980 1.00 0.00 C +ATOM 3656 HG11 VAL A 237 85.300 68.970 24.230 1.00 0.00 H +ATOM 3657 HG12 VAL A 237 83.780 68.080 23.950 1.00 0.00 H +ATOM 3658 HG13 VAL A 237 85.160 67.270 24.740 1.00 0.00 H +ATOM 3659 CG2 VAL A 237 86.890 67.770 22.480 1.00 0.00 C +ATOM 3660 HG21 VAL A 237 87.220 67.410 21.510 1.00 0.00 H +ATOM 3661 HG22 VAL A 237 87.110 68.830 22.580 1.00 0.00 H +ATOM 3662 HG23 VAL A 237 87.400 67.210 23.270 1.00 0.00 H +ATOM 3663 C VAL A 237 83.770 65.620 22.610 1.00 0.00 C +ATOM 3664 O VAL A 237 82.850 65.950 21.860 1.00 0.00 O +ATOM 3665 N ALA A 238 83.640 64.970 23.770 1.00 0.00 N +ATOM 3666 H ALA A 238 84.470 64.710 24.270 1.00 0.00 H +ATOM 3667 CA ALA A 238 82.370 64.600 24.370 1.00 0.00 C +ATOM 3668 HA ALA A 238 81.540 64.970 23.770 1.00 0.00 H +ATOM 3669 CB ALA A 238 82.330 63.080 24.460 1.00 0.00 C +ATOM 3670 HB1 ALA A 238 83.270 62.710 24.870 1.00 0.00 H +ATOM 3671 HB2 ALA A 238 81.500 62.770 25.100 1.00 0.00 H +ATOM 3672 HB3 ALA A 238 82.180 62.660 23.460 1.00 0.00 H +ATOM 3673 C ALA A 238 82.320 65.210 25.770 1.00 0.00 C +ATOM 3674 O ALA A 238 83.280 65.040 26.500 1.00 0.00 O +ATOM 3675 N THR A 239 81.280 66.000 26.060 1.00 0.00 N +ATOM 3676 H THR A 239 80.580 66.130 25.350 1.00 0.00 H +ATOM 3677 CA THR A 239 81.030 66.710 27.300 1.00 0.00 C +ATOM 3678 HA THR A 239 81.990 66.900 27.780 1.00 0.00 H +ATOM 3679 CB THR A 239 80.430 68.050 26.890 1.00 0.00 C +ATOM 3680 HB THR A 239 79.870 68.450 27.730 1.00 0.00 H +ATOM 3681 CG2 THR A 239 81.540 69.040 26.530 1.00 0.00 C +ATOM 3682 HG21 THR A 239 82.100 69.290 27.430 1.00 0.00 H +ATOM 3683 HG22 THR A 239 82.210 68.580 25.800 1.00 0.00 H +ATOM 3684 HG23 THR A 239 81.100 69.940 26.110 1.00 0.00 H +ATOM 3685 OG1 THR A 239 79.560 67.970 25.780 1.00 0.00 O +ATOM 3686 HG1 THR A 239 78.710 68.350 26.030 1.00 0.00 H +ATOM 3687 C THR A 239 80.150 65.950 28.280 1.00 0.00 C +ATOM 3688 O THR A 239 79.540 64.970 27.860 1.00 0.00 O +ATOM 3689 N GLY A 240 80.040 66.520 29.490 1.00 0.00 N +ATOM 3690 H GLY A 240 80.630 67.300 29.750 1.00 0.00 H +ATOM 3691 CA GLY A 240 79.070 66.030 30.450 1.00 0.00 C +ATOM 3692 HA3 GLY A 240 78.100 66.420 30.210 1.00 0.00 H +ATOM 3693 HA2 GLY A 240 79.040 64.950 30.400 1.00 0.00 H +ATOM 3694 C GLY A 240 79.450 66.450 31.860 1.00 0.00 C +ATOM 3695 O GLY A 240 80.290 67.310 32.090 1.00 0.00 O +ATOM 3696 N ARG A 241 78.930 65.690 32.830 1.00 0.00 N +ATOM 3697 H ARG A 241 78.190 65.050 32.570 1.00 0.00 H +ATOM 3698 CA ARG A 241 79.320 65.680 34.220 1.00 0.00 C +ATOM 3699 HA ARG A 241 80.160 66.360 34.330 1.00 0.00 H +ATOM 3700 CB ARG A 241 78.170 66.230 35.060 1.00 0.00 C +ATOM 3701 HB3 ARG A 241 77.930 67.240 34.730 1.00 0.00 H +ATOM 3702 HB2 ARG A 241 77.290 65.590 34.940 1.00 0.00 H +ATOM 3703 CG ARG A 241 78.580 66.250 36.530 1.00 0.00 C +ATOM 3704 HG3 ARG A 241 79.030 65.300 36.790 1.00 0.00 H +ATOM 3705 HG2 ARG A 241 79.300 67.040 36.680 1.00 0.00 H +ATOM 3706 CD ARG A 241 77.360 66.490 37.420 1.00 0.00 C +ATOM 3707 HD3 ARG A 241 77.710 66.620 38.370 1.00 0.00 H +ATOM 3708 HD2 ARG A 241 76.920 67.350 37.090 1.00 0.00 H +ATOM 3709 NE ARG A 241 76.330 65.460 37.460 1.00 0.00 N +ATOM 3710 HE ARG A 241 76.470 64.650 36.870 1.00 0.00 H +ATOM 3711 CZ ARG A 241 75.230 65.520 38.230 1.00 0.00 C +ATOM 3712 NH1 ARG A 241 74.840 66.560 38.970 1.00 0.00 N +ATOM 3713 HH11 ARG A 241 75.390 67.410 38.980 1.00 0.00 H +ATOM 3714 HH12 ARG A 241 73.990 66.510 39.510 1.00 0.00 H +ATOM 3715 NH2 ARG A 241 74.430 64.450 38.200 1.00 0.00 N +ATOM 3716 HH21 ARG A 241 74.660 63.650 37.630 1.00 0.00 H +ATOM 3717 HH22 ARG A 241 73.590 64.440 38.760 1.00 0.00 H +ATOM 3718 C ARG A 241 79.780 64.310 34.700 1.00 0.00 C +ATOM 3719 O ARG A 241 79.030 63.350 34.590 1.00 0.00 O +ATOM 3720 N ILE A 242 80.930 64.260 35.380 1.00 0.00 N +ATOM 3721 H ILE A 242 81.450 65.100 35.600 1.00 0.00 H +ATOM 3722 CA ILE A 242 81.460 62.980 35.800 1.00 0.00 C +ATOM 3723 HA ILE A 242 81.310 62.270 34.990 1.00 0.00 H +ATOM 3724 CB ILE A 242 82.960 63.070 36.080 1.00 0.00 C +ATOM 3725 HB ILE A 242 83.090 63.840 36.840 1.00 0.00 H +ATOM 3726 CG2 ILE A 242 83.460 61.760 36.700 1.00 0.00 C +ATOM 3727 HG21 ILE A 242 82.800 61.470 37.520 1.00 0.00 H +ATOM 3728 HG22 ILE A 242 83.460 60.980 35.940 1.00 0.00 H +ATOM 3729 HG23 ILE A 242 84.470 61.900 37.080 1.00 0.00 H +ATOM 3730 CG1 ILE A 242 83.760 63.510 34.860 1.00 0.00 C +ATOM 3731 HG13 ILE A 242 83.660 62.780 34.120 1.00 0.00 H +ATOM 3732 HG12 ILE A 242 83.370 64.430 34.530 1.00 0.00 H +ATOM 3733 CD1 ILE A 242 85.250 63.700 35.140 1.00 0.00 C +ATOM 3734 HD11 ILE A 242 85.660 62.770 35.560 1.00 0.00 H +ATOM 3735 HD12 ILE A 242 85.770 63.930 34.210 1.00 0.00 H +ATOM 3736 HD13 ILE A 242 85.390 64.510 35.860 1.00 0.00 H +ATOM 3737 C ILE A 242 80.620 62.540 36.990 1.00 0.00 C +ATOM 3738 O ILE A 242 80.720 63.210 38.010 1.00 0.00 O +ATOM 3739 N GLU A 243 79.820 61.470 36.910 1.00 0.00 N +ATOM 3740 H GLU A 243 79.860 60.850 36.110 1.00 0.00 H +ATOM 3741 CA GLU A 243 78.880 61.180 37.970 1.00 0.00 C +ATOM 3742 HA GLU A 243 78.380 62.100 38.270 1.00 0.00 H +ATOM 3743 CB GLU A 243 77.810 60.170 37.570 1.00 0.00 C +ATOM 3744 HB3 GLU A 243 77.680 60.210 36.510 1.00 0.00 H +ATOM 3745 HB2 GLU A 243 78.130 59.190 37.860 1.00 0.00 H +ATOM 3746 CG GLU A 243 76.460 60.460 38.230 1.00 0.00 C +ATOM 3747 HG3 GLU A 243 75.980 59.510 38.500 1.00 0.00 H +ATOM 3748 HG2 GLU A 243 76.630 61.020 39.150 1.00 0.00 H +ATOM 3749 CD GLU A 243 75.560 61.250 37.300 1.00 0.00 C +ATOM 3750 OE1 GLU A 243 75.780 62.450 37.020 1.00 0.00 O +ATOM 3751 OE2 GLU A 243 74.580 60.610 36.860 1.00 0.00 O +ATOM 3752 C GLU A 243 79.590 60.600 39.180 1.00 0.00 C +ATOM 3753 O GLU A 243 79.040 60.690 40.280 1.00 0.00 O +ATOM 3754 N ARG A 244 80.730 59.930 38.960 1.00 0.00 N +ATOM 3755 H ARG A 244 81.050 59.920 38.000 1.00 0.00 H +ATOM 3756 CA ARG A 244 81.600 59.220 39.870 1.00 0.00 C +ATOM 3757 HA ARG A 244 81.740 59.850 40.750 1.00 0.00 H +ATOM 3758 CB ARG A 244 80.910 57.940 40.330 1.00 0.00 C +ATOM 3759 HB3 ARG A 244 81.550 57.460 41.000 1.00 0.00 H +ATOM 3760 HB2 ARG A 244 80.020 58.200 40.790 1.00 0.00 H +ATOM 3761 CG ARG A 244 80.580 56.950 39.220 1.00 0.00 C +ATOM 3762 HG3 ARG A 244 79.890 57.400 38.570 1.00 0.00 H +ATOM 3763 HG2 ARG A 244 81.470 56.720 38.710 1.00 0.00 H +ATOM 3764 CD ARG A 244 79.980 55.640 39.710 1.00 0.00 C +ATOM 3765 HD3 ARG A 244 80.420 55.390 40.660 1.00 0.00 H +ATOM 3766 HD2 ARG A 244 78.920 55.770 39.860 1.00 0.00 H +ATOM 3767 NE ARG A 244 80.200 54.530 38.780 1.00 0.00 N +ATOM 3768 HE ARG A 244 81.040 54.640 38.240 1.00 0.00 H +ATOM 3769 CZ ARG A 244 79.500 53.410 38.510 1.00 0.00 C +ATOM 3770 NH1 ARG A 244 78.270 53.210 38.990 1.00 0.00 N +ATOM 3771 HH11 ARG A 244 77.830 53.910 39.570 1.00 0.00 H +ATOM 3772 HH12 ARG A 244 77.780 52.360 38.760 1.00 0.00 H +ATOM 3773 NH2 ARG A 244 80.000 52.470 37.690 1.00 0.00 N +ATOM 3774 HH21 ARG A 244 80.910 52.600 37.270 1.00 0.00 H +ATOM 3775 HH22 ARG A 244 79.470 51.640 37.500 1.00 0.00 H +ATOM 3776 C ARG A 244 82.980 58.860 39.340 1.00 0.00 C +ATOM 3777 O ARG A 244 83.140 58.920 38.120 1.00 0.00 O +ATOM 3778 N GLY A 245 83.920 58.560 40.230 1.00 0.00 N +ATOM 3779 H GLY A 245 83.760 58.610 41.230 1.00 0.00 H +ATOM 3780 CA GLY A 245 85.210 58.150 39.720 1.00 0.00 C +ATOM 3781 HA3 GLY A 245 85.740 57.660 40.500 1.00 0.00 H +ATOM 3782 HA2 GLY A 245 85.060 57.480 38.910 1.00 0.00 H +ATOM 3783 C GLY A 245 86.060 59.310 39.220 1.00 0.00 C +ATOM 3784 O GLY A 245 85.870 60.470 39.580 1.00 0.00 O +ATOM 3785 N LYS A 246 87.030 59.060 38.340 1.00 0.00 N +ATOM 3786 H LYS A 246 87.080 58.140 37.930 1.00 0.00 H +ATOM 3787 CA LYS A 246 88.030 60.010 37.890 1.00 0.00 C +ATOM 3788 HA LYS A 246 87.570 61.000 37.870 1.00 0.00 H +ATOM 3789 CB LYS A 246 89.300 60.100 38.730 1.00 0.00 C +ATOM 3790 HB3 LYS A 246 89.880 59.300 38.480 1.00 0.00 H +ATOM 3791 HB2 LYS A 246 89.760 60.980 38.480 1.00 0.00 H +ATOM 3792 CG LYS A 246 89.130 60.090 40.240 1.00 0.00 C +ATOM 3793 HG3 LYS A 246 88.350 60.760 40.500 1.00 0.00 H +ATOM 3794 HG2 LYS A 246 88.890 59.100 40.550 1.00 0.00 H +ATOM 3795 CD LYS A 246 90.400 60.520 40.970 1.00 0.00 C +ATOM 3796 HD3 LYS A 246 91.160 59.850 40.720 1.00 0.00 H +ATOM 3797 HD2 LYS A 246 90.640 61.490 40.660 1.00 0.00 H +ATOM 3798 CE LYS A 246 90.280 60.530 42.490 1.00 0.00 C +ATOM 3799 HE3 LYS A 246 89.810 61.480 42.830 1.00 0.00 H +ATOM 3800 HE2 LYS A 246 89.630 59.710 42.830 1.00 0.00 H +ATOM 3801 NZ LYS A 246 91.620 60.400 43.080 1.00 0.00 N +ATOM 3802 HZ1 LYS A 246 92.080 59.590 42.690 1.00 0.00 H +ATOM 3803 HZ2 LYS A 246 92.170 61.220 42.880 1.00 0.00 H +ATOM 3804 HZ3 LYS A 246 91.540 60.290 44.090 1.00 0.00 H +ATOM 3805 C LYS A 246 88.510 59.680 36.490 1.00 0.00 C +ATOM 3806 O LYS A 246 88.350 58.550 36.020 1.00 0.00 O +ATOM 3807 N VAL A 247 89.110 60.700 35.860 1.00 0.00 N +ATOM 3808 H VAL A 247 89.160 61.610 36.290 1.00 0.00 H +ATOM 3809 CA VAL A 247 89.690 60.510 34.540 1.00 0.00 C +ATOM 3810 HA VAL A 247 90.180 59.540 34.590 1.00 0.00 H +ATOM 3811 CB VAL A 247 88.690 60.400 33.400 1.00 0.00 C +ATOM 3812 HB VAL A 247 87.960 59.660 33.720 1.00 0.00 H +ATOM 3813 CG1 VAL A 247 87.890 61.670 33.120 1.00 0.00 C +ATOM 3814 HG11 VAL A 247 87.480 62.050 34.050 1.00 0.00 H +ATOM 3815 HG12 VAL A 247 88.550 62.420 32.680 1.00 0.00 H +ATOM 3816 HG13 VAL A 247 87.080 61.450 32.420 1.00 0.00 H +ATOM 3817 CG2 VAL A 247 89.250 59.880 32.070 1.00 0.00 C +ATOM 3818 HG21 VAL A 247 90.110 60.490 31.780 1.00 0.00 H +ATOM 3819 HG22 VAL A 247 89.560 58.850 32.190 1.00 0.00 H +ATOM 3820 HG23 VAL A 247 88.480 59.950 31.300 1.00 0.00 H +ATOM 3821 C VAL A 247 90.800 61.510 34.270 1.00 0.00 C +ATOM 3822 O VAL A 247 90.750 62.640 34.750 1.00 0.00 O +ATOM 3823 N LYS A 248 91.860 61.030 33.620 1.00 0.00 N +ATOM 3824 H LYS A 248 91.770 60.090 33.260 1.00 0.00 H +ATOM 3825 CA LYS A 248 93.140 61.640 33.340 1.00 0.00 C +ATOM 3826 HA LYS A 248 93.120 62.710 33.530 1.00 0.00 H +ATOM 3827 CB LYS A 248 94.200 60.940 34.180 1.00 0.00 C +ATOM 3828 HB3 LYS A 248 94.240 59.960 33.880 1.00 0.00 H +ATOM 3829 HB2 LYS A 248 95.100 61.410 34.010 1.00 0.00 H +ATOM 3830 CG LYS A 248 93.960 60.950 35.690 1.00 0.00 C +ATOM 3831 HG3 LYS A 248 93.840 61.990 36.060 1.00 0.00 H +ATOM 3832 HG2 LYS A 248 93.040 60.380 35.940 1.00 0.00 H +ATOM 3833 CD LYS A 248 95.180 60.300 36.340 1.00 0.00 C +ATOM 3834 HD3 LYS A 248 94.900 59.930 37.310 1.00 0.00 H +ATOM 3835 HD2 LYS A 248 95.510 59.480 35.720 1.00 0.00 H +ATOM 3836 CE LYS A 248 96.320 61.300 36.500 1.00 0.00 C +ATOM 3837 HE3 LYS A 248 96.730 61.600 35.500 1.00 0.00 H +ATOM 3838 HE2 LYS A 248 95.960 62.240 36.990 1.00 0.00 H +ATOM 3839 NZ LYS A 248 97.360 60.650 37.320 1.00 0.00 N +ATOM 3840 HZ1 LYS A 248 98.030 61.340 37.630 1.00 0.00 H +ATOM 3841 HZ2 LYS A 248 96.930 60.210 38.130 1.00 0.00 H +ATOM 3842 HZ3 LYS A 248 97.830 59.940 36.770 1.00 0.00 H +ATOM 3843 C LYS A 248 93.550 61.350 31.900 1.00 0.00 C +ATOM 3844 O LYS A 248 93.010 60.500 31.200 1.00 0.00 O +ATOM 3845 N VAL A 249 94.580 62.030 31.380 1.00 0.00 N +ATOM 3846 H VAL A 249 95.020 62.740 31.940 1.00 0.00 H +ATOM 3847 CA VAL A 249 95.120 61.820 30.050 1.00 0.00 C +ATOM 3848 HA VAL A 249 94.290 61.600 29.380 1.00 0.00 H +ATOM 3849 CB VAL A 249 95.850 63.050 29.520 1.00 0.00 C +ATOM 3850 HB VAL A 249 96.550 63.350 30.290 1.00 0.00 H +ATOM 3851 CG1 VAL A 249 96.690 62.770 28.270 1.00 0.00 C +ATOM 3852 HG11 VAL A 249 97.160 63.700 27.940 1.00 0.00 H +ATOM 3853 HG12 VAL A 249 97.460 62.040 28.500 1.00 0.00 H +ATOM 3854 HG13 VAL A 249 96.050 62.390 27.480 1.00 0.00 H +ATOM 3855 CG2 VAL A 249 94.950 64.250 29.260 1.00 0.00 C +ATOM 3856 HG21 VAL A 249 94.140 64.260 30.000 1.00 0.00 H +ATOM 3857 HG22 VAL A 249 95.530 65.170 29.350 1.00 0.00 H +ATOM 3858 HG23 VAL A 249 94.520 64.180 28.260 1.00 0.00 H +ATOM 3859 C VAL A 249 96.000 60.580 30.130 1.00 0.00 C +ATOM 3860 O VAL A 249 96.640 60.270 31.130 1.00 0.00 O +ATOM 3861 N GLY A 250 95.760 59.750 29.110 1.00 0.00 N +ATOM 3862 H GLY A 250 95.160 60.060 28.350 1.00 0.00 H +ATOM 3863 CA GLY A 250 96.310 58.410 29.030 1.00 0.00 C +ATOM 3864 HA3 GLY A 250 96.660 58.290 28.070 1.00 0.00 H +ATOM 3865 HA2 GLY A 250 97.070 58.360 29.710 1.00 0.00 H +ATOM 3866 C GLY A 250 95.360 57.260 29.320 1.00 0.00 C +ATOM 3867 O GLY A 250 95.660 56.150 28.900 1.00 0.00 O +ATOM 3868 N ASP A 251 94.210 57.470 29.960 1.00 0.00 N +ATOM 3869 H ASP A 251 93.880 58.420 30.090 1.00 0.00 H +ATOM 3870 CA ASP A 251 93.370 56.420 30.490 1.00 0.00 C +ATOM 3871 HA ASP A 251 93.950 55.610 30.920 1.00 0.00 H +ATOM 3872 CB ASP A 251 92.410 57.060 31.490 1.00 0.00 C +ATOM 3873 HB3 ASP A 251 92.270 58.060 31.210 1.00 0.00 H +ATOM 3874 HB2 ASP A 251 91.490 56.550 31.440 1.00 0.00 H +ATOM 3875 CG ASP A 251 92.890 57.020 32.940 1.00 0.00 C +ATOM 3876 OD1 ASP A 251 94.070 56.730 33.230 1.00 0.00 O +ATOM 3877 OD2 ASP A 251 92.140 57.560 33.780 1.00 0.00 O +ATOM 3878 C ASP A 251 92.440 55.930 29.380 1.00 0.00 C +ATOM 3879 O ASP A 251 92.050 56.730 28.530 1.00 0.00 O +ATOM 3880 N GLU A 252 92.130 54.630 29.390 1.00 0.00 N +ATOM 3881 H GLU A 252 92.570 54.000 30.050 1.00 0.00 H +ATOM 3882 CA GLU A 252 91.150 54.100 28.470 1.00 0.00 C +ATOM 3883 HA GLU A 252 91.200 54.710 27.560 1.00 0.00 H +ATOM 3884 CB GLU A 252 91.510 52.670 28.070 1.00 0.00 C +ATOM 3885 HB3 GLU A 252 91.730 52.190 28.920 1.00 0.00 H +ATOM 3886 HB2 GLU A 252 90.700 52.290 27.620 1.00 0.00 H +ATOM 3887 CG GLU A 252 92.690 52.460 27.120 1.00 0.00 C +ATOM 3888 HG3 GLU A 252 92.450 52.880 26.140 1.00 0.00 H +ATOM 3889 HG2 GLU A 252 93.570 53.000 27.500 1.00 0.00 H +ATOM 3890 CD GLU A 252 93.010 50.980 26.990 1.00 0.00 C +ATOM 3891 OE1 GLU A 252 93.500 50.350 27.950 1.00 0.00 O +ATOM 3892 OE2 GLU A 252 92.800 50.420 25.890 1.00 0.00 O +ATOM 3893 C GLU A 252 89.720 54.160 28.980 1.00 0.00 C +ATOM 3894 O GLU A 252 89.500 53.920 30.160 1.00 0.00 O +ATOM 3895 N VAL A 253 88.770 54.460 28.090 1.00 0.00 N +ATOM 3896 H VAL A 253 89.030 54.790 27.180 1.00 0.00 H +ATOM 3897 CA VAL A 253 87.350 54.350 28.370 1.00 0.00 C +ATOM 3898 HA VAL A 253 87.280 53.780 29.300 1.00 0.00 H +ATOM 3899 CB VAL A 253 86.740 55.710 28.680 1.00 0.00 C +ATOM 3900 HB VAL A 253 85.680 55.550 28.890 1.00 0.00 H +ATOM 3901 CG1 VAL A 253 87.330 56.410 29.900 1.00 0.00 C +ATOM 3902 HG11 VAL A 253 86.590 57.090 30.330 1.00 0.00 H +ATOM 3903 HG12 VAL A 253 87.610 55.660 30.650 1.00 0.00 H +ATOM 3904 HG13 VAL A 253 88.220 56.970 29.610 1.00 0.00 H +ATOM 3905 CG2 VAL A 253 86.820 56.670 27.490 1.00 0.00 C +ATOM 3906 HG21 VAL A 253 86.260 57.580 27.720 1.00 0.00 H +ATOM 3907 HG22 VAL A 253 87.860 56.920 27.300 1.00 0.00 H +ATOM 3908 HG23 VAL A 253 86.390 56.190 26.610 1.00 0.00 H +ATOM 3909 C VAL A 253 86.580 53.540 27.340 1.00 0.00 C +ATOM 3910 O VAL A 253 87.050 53.280 26.230 1.00 0.00 O +ATOM 3911 N GLU A 254 85.350 53.200 27.720 1.00 0.00 N +ATOM 3912 H GLU A 254 85.060 53.450 28.660 1.00 0.00 H +ATOM 3913 CA GLU A 254 84.360 52.490 26.930 1.00 0.00 C +ATOM 3914 HA GLU A 254 84.840 52.230 25.990 1.00 0.00 H +ATOM 3915 CB GLU A 254 84.020 51.180 27.640 1.00 0.00 C +ATOM 3916 HB3 GLU A 254 83.970 51.370 28.670 1.00 0.00 H +ATOM 3917 HB2 GLU A 254 83.100 50.840 27.270 1.00 0.00 H +ATOM 3918 CG GLU A 254 85.060 50.090 27.400 1.00 0.00 C +ATOM 3919 HG3 GLU A 254 85.240 50.020 26.370 1.00 0.00 H +ATOM 3920 HG2 GLU A 254 85.950 50.380 27.880 1.00 0.00 H +ATOM 3921 CD GLU A 254 84.670 48.710 27.910 1.00 0.00 C +ATOM 3922 OE1 GLU A 254 83.820 48.600 28.820 1.00 0.00 O +ATOM 3923 OE2 GLU A 254 85.040 47.700 27.290 1.00 0.00 O +ATOM 3924 C GLU A 254 83.280 53.520 26.610 1.00 0.00 C +ATOM 3925 O GLU A 254 82.770 54.210 27.490 1.00 0.00 O +ATOM 3926 N ILE A 255 82.760 53.440 25.390 1.00 0.00 N +ATOM 3927 H ILE A 255 83.210 52.860 24.690 1.00 0.00 H +ATOM 3928 CA ILE A 255 81.560 54.140 24.980 1.00 0.00 C +ATOM 3929 HA ILE A 255 81.350 54.860 25.770 1.00 0.00 H +ATOM 3930 CB ILE A 255 81.790 54.960 23.710 1.00 0.00 C +ATOM 3931 HB ILE A 255 81.810 54.280 22.870 1.00 0.00 H +ATOM 3932 CG2 ILE A 255 80.630 55.930 23.530 1.00 0.00 C +ATOM 3933 HG21 ILE A 255 80.510 56.160 22.480 1.00 0.00 H +ATOM 3934 HG22 ILE A 255 79.710 55.470 23.910 1.00 0.00 H +ATOM 3935 HG23 ILE A 255 80.820 56.850 24.090 1.00 0.00 H +ATOM 3936 CG1 ILE A 255 83.130 55.690 23.760 1.00 0.00 C +ATOM 3937 HG13 ILE A 255 83.120 56.420 24.570 1.00 0.00 H +ATOM 3938 HG12 ILE A 255 83.930 54.980 23.930 1.00 0.00 H +ATOM 3939 CD1 ILE A 255 83.370 56.420 22.430 1.00 0.00 C +ATOM 3940 HD11 ILE A 255 82.690 57.260 22.350 1.00 0.00 H +ATOM 3941 HD12 ILE A 255 84.400 56.780 22.400 1.00 0.00 H +ATOM 3942 HD13 ILE A 255 83.210 55.730 21.610 1.00 0.00 H +ATOM 3943 C ILE A 255 80.390 53.170 24.960 1.00 0.00 C +ATOM 3944 O ILE A 255 80.210 52.380 24.040 1.00 0.00 O +ATOM 3945 N VAL A 256 79.710 53.130 26.110 1.00 0.00 N +ATOM 3946 H VAL A 256 79.930 53.830 26.810 1.00 0.00 H +ATOM 3947 CA VAL A 256 78.670 52.180 26.470 1.00 0.00 C +ATOM 3948 HA VAL A 256 78.800 51.270 25.880 1.00 0.00 H +ATOM 3949 CB VAL A 256 78.800 51.860 27.950 1.00 0.00 C +ATOM 3950 HB VAL A 256 79.140 52.750 28.490 1.00 0.00 H +ATOM 3951 CG1 VAL A 256 77.540 51.310 28.600 1.00 0.00 C +ATOM 3952 HG11 VAL A 256 77.700 51.190 29.670 1.00 0.00 H +ATOM 3953 HG12 VAL A 256 76.710 51.990 28.430 1.00 0.00 H +ATOM 3954 HG13 VAL A 256 77.300 50.340 28.160 1.00 0.00 H +ATOM 3955 CG2 VAL A 256 79.780 50.710 28.190 1.00 0.00 C +ATOM 3956 HG21 VAL A 256 79.470 49.850 27.610 1.00 0.00 H +ATOM 3957 HG22 VAL A 256 80.780 51.020 27.880 1.00 0.00 H +ATOM 3958 HG23 VAL A 256 79.790 50.460 29.250 1.00 0.00 H +ATOM 3959 C VAL A 256 77.330 52.820 26.130 1.00 0.00 C +ATOM 3960 O VAL A 256 77.090 53.990 26.400 1.00 0.00 O +ATOM 3961 N GLY A 257 76.470 51.970 25.560 1.00 0.00 N +ATOM 3962 H GLY A 257 76.810 51.050 25.300 1.00 0.00 H +ATOM 3963 CA GLY A 257 75.070 52.230 25.270 1.00 0.00 C +ATOM 3964 HA3 GLY A 257 74.500 51.360 25.500 1.00 0.00 H +ATOM 3965 HA2 GLY A 257 74.740 53.050 25.880 1.00 0.00 H +ATOM 3966 C GLY A 257 74.850 52.590 23.810 1.00 0.00 C +ATOM 3967 O GLY A 257 75.800 53.060 23.180 1.00 0.00 O +ATOM 3968 N LEU A 258 73.600 52.610 23.350 1.00 0.00 N +ATOM 3969 H LEU A 258 72.890 52.260 23.980 1.00 0.00 H +ATOM 3970 CA LEU A 258 73.080 53.070 22.080 1.00 0.00 C +ATOM 3971 HA LEU A 258 72.010 52.850 22.130 1.00 0.00 H +ATOM 3972 CB LEU A 258 73.150 54.590 22.010 1.00 0.00 C +ATOM 3973 HB3 LEU A 258 74.120 54.840 22.060 1.00 0.00 H +ATOM 3974 HB2 LEU A 258 72.740 54.860 21.130 1.00 0.00 H +ATOM 3975 CG LEU A 258 72.430 55.400 23.090 1.00 0.00 C +ATOM 3976 HG LEU A 258 72.870 55.090 24.040 1.00 0.00 H +ATOM 3977 CD1 LEU A 258 72.520 56.920 23.040 1.00 0.00 C +ATOM 3978 HD11 LEU A 258 72.060 57.340 23.930 1.00 0.00 H +ATOM 3979 HD12 LEU A 258 73.570 57.220 22.990 1.00 0.00 H +ATOM 3980 HD13 LEU A 258 72.000 57.280 22.160 1.00 0.00 H +ATOM 3981 CD2 LEU A 258 70.960 55.020 23.160 1.00 0.00 C +ATOM 3982 HD21 LEU A 258 70.440 55.670 23.860 1.00 0.00 H +ATOM 3983 HD22 LEU A 258 70.510 55.130 22.170 1.00 0.00 H +ATOM 3984 HD23 LEU A 258 70.860 53.980 23.490 1.00 0.00 H +ATOM 3985 C LEU A 258 73.560 52.310 20.850 1.00 0.00 C +ATOM 3986 O LEU A 258 72.800 52.010 19.930 1.00 0.00 O +ATOM 3987 N ALA A 259 74.820 51.880 20.840 1.00 0.00 N +ATOM 3988 H ALA A 259 75.420 52.210 21.580 1.00 0.00 H +ATOM 3989 CA ALA A 259 75.470 50.980 19.900 1.00 0.00 C +ATOM 3990 HA ALA A 259 75.020 51.130 18.920 1.00 0.00 H +ATOM 3991 CB ALA A 259 76.920 51.440 19.840 1.00 0.00 C +ATOM 3992 HB1 ALA A 259 77.360 51.390 20.840 1.00 0.00 H +ATOM 3993 HB2 ALA A 259 77.480 50.800 19.160 1.00 0.00 H +ATOM 3994 HB3 ALA A 259 76.960 52.470 19.480 1.00 0.00 H +ATOM 3995 C ALA A 259 75.200 49.550 20.350 1.00 0.00 C +ATOM 3996 O ALA A 259 74.930 49.450 21.540 1.00 0.00 O +ATOM 3997 N PRO A 260 75.330 48.550 19.480 1.00 0.00 N +ATOM 3998 CD PRO A 260 75.700 48.620 18.080 1.00 0.00 C +ATOM 3999 HD3 PRO A 260 75.160 49.420 17.630 1.00 0.00 H +ATOM 4000 HD2 PRO A 260 76.750 48.800 18.020 1.00 0.00 H +ATOM 4001 CG PRO A 260 75.390 47.330 17.320 1.00 0.00 C +ATOM 4002 HG3 PRO A 260 74.600 47.480 16.480 1.00 0.00 H +ATOM 4003 HG2 PRO A 260 76.320 46.870 16.800 1.00 0.00 H +ATOM 4004 CB PRO A 260 74.870 46.480 18.480 1.00 0.00 C +ATOM 4005 HB3 PRO A 260 73.790 46.380 18.390 1.00 0.00 H +ATOM 4006 HB2 PRO A 260 75.330 45.510 18.440 1.00 0.00 H +ATOM 4007 CA PRO A 260 75.190 47.150 19.810 1.00 0.00 C +ATOM 4008 HA PRO A 260 74.400 46.990 20.540 1.00 0.00 H +ATOM 4009 C PRO A 260 76.530 46.640 20.330 1.00 0.00 C +ATOM 4010 O PRO A 260 76.530 45.510 20.820 1.00 0.00 O +ATOM 4011 N GLU A 261 77.660 47.340 20.220 1.00 0.00 N +ATOM 4012 H GLU A 261 77.590 48.270 19.830 1.00 0.00 H +ATOM 4013 CA GLU A 261 79.000 46.930 20.610 1.00 0.00 C +ATOM 4014 HA GLU A 261 78.890 46.160 21.380 1.00 0.00 H +ATOM 4015 CB GLU A 261 79.830 46.330 19.480 1.00 0.00 C +ATOM 4016 HB3 GLU A 261 80.870 46.160 19.830 1.00 0.00 H +ATOM 4017 HB2 GLU A 261 79.400 45.360 19.170 1.00 0.00 H +ATOM 4018 CG GLU A 261 79.820 47.310 18.320 1.00 0.00 C +ATOM 4019 HG3 GLU A 261 78.830 47.360 17.910 1.00 0.00 H +ATOM 4020 HG2 GLU A 261 80.080 48.290 18.690 1.00 0.00 H +ATOM 4021 CD GLU A 261 80.790 46.930 17.210 1.00 0.00 C +ATOM 4022 OE1 GLU A 261 80.800 45.760 16.760 1.00 0.00 O +ATOM 4023 OE2 GLU A 261 81.520 47.760 16.630 1.00 0.00 O +ATOM 4024 C GLU A 261 79.660 48.130 21.260 1.00 0.00 C +ATOM 4025 O GLU A 261 79.530 49.310 20.920 1.00 0.00 O +ATOM 4026 N THR A 262 80.340 47.800 22.360 1.00 0.00 N +ATOM 4027 H THR A 262 80.290 46.860 22.700 1.00 0.00 H +ATOM 4028 CA THR A 262 81.170 48.730 23.110 1.00 0.00 C +ATOM 4029 HA THR A 262 80.580 49.580 23.450 1.00 0.00 H +ATOM 4030 CB THR A 262 81.790 47.990 24.300 1.00 0.00 C +ATOM 4031 HB THR A 262 82.470 47.210 23.940 1.00 0.00 H +ATOM 4032 CG2 THR A 262 82.540 48.960 25.210 1.00 0.00 C +ATOM 4033 HG21 THR A 262 81.990 49.070 26.150 1.00 0.00 H +ATOM 4034 HG22 THR A 262 83.530 48.570 25.410 1.00 0.00 H +ATOM 4035 HG23 THR A 262 82.610 49.930 24.720 1.00 0.00 H +ATOM 4036 OG1 THR A 262 80.770 47.410 25.080 1.00 0.00 O +ATOM 4037 HG1 THR A 262 81.150 47.110 25.910 1.00 0.00 H +ATOM 4038 C THR A 262 82.300 49.190 22.200 1.00 0.00 C +ATOM 4039 O THR A 262 83.040 48.360 21.670 1.00 0.00 O +ATOM 4040 N ARG A 263 82.470 50.510 22.120 1.00 0.00 N +ATOM 4041 H ARG A 263 81.770 51.140 22.490 1.00 0.00 H +ATOM 4042 CA ARG A 263 83.660 51.060 21.500 1.00 0.00 C +ATOM 4043 HA ARG A 263 84.090 50.320 20.840 1.00 0.00 H +ATOM 4044 CB ARG A 263 83.310 52.320 20.710 1.00 0.00 C +ATOM 4045 HB3 ARG A 263 82.530 52.070 20.090 1.00 0.00 H +ATOM 4046 HB2 ARG A 263 83.040 53.040 21.380 1.00 0.00 H +ATOM 4047 CG ARG A 263 84.410 52.900 19.840 1.00 0.00 C +ATOM 4048 HG3 ARG A 263 84.270 53.920 19.800 1.00 0.00 H +ATOM 4049 HG2 ARG A 263 85.310 52.670 20.280 1.00 0.00 H +ATOM 4050 CD ARG A 263 84.480 52.410 18.400 1.00 0.00 C +ATOM 4051 HD3 ARG A 263 84.920 51.380 18.350 1.00 0.00 H +ATOM 4052 HD2 ARG A 263 83.450 52.330 17.960 1.00 0.00 H +ATOM 4053 NE ARG A 263 85.290 53.350 17.630 1.00 0.00 N +ATOM 4054 HE ARG A 263 84.790 54.060 17.110 1.00 0.00 H +ATOM 4055 CZ ARG A 263 86.630 53.340 17.570 1.00 0.00 C +ATOM 4056 NH1 ARG A 263 87.350 52.510 18.330 1.00 0.00 N +ATOM 4057 HH11 ARG A 263 86.890 51.880 18.970 1.00 0.00 H +ATOM 4058 HH12 ARG A 263 88.360 52.520 18.270 1.00 0.00 H +ATOM 4059 NH2 ARG A 263 87.240 54.180 16.720 1.00 0.00 N +ATOM 4060 HH21 ARG A 263 86.700 54.800 16.150 1.00 0.00 H +ATOM 4061 HH22 ARG A 263 88.250 54.190 16.660 1.00 0.00 H +ATOM 4062 C ARG A 263 84.620 51.340 22.650 1.00 0.00 C +ATOM 4063 O ARG A 263 84.210 51.890 23.670 1.00 0.00 O +ATOM 4064 N LYS A 264 85.880 50.890 22.580 1.00 0.00 N +ATOM 4065 H LYS A 264 86.030 50.140 21.920 1.00 0.00 H +ATOM 4066 CA LYS A 264 87.090 51.270 23.290 1.00 0.00 C +ATOM 4067 HA LYS A 264 86.760 51.680 24.250 1.00 0.00 H +ATOM 4068 CB LYS A 264 87.830 49.980 23.600 1.00 0.00 C +ATOM 4069 HB3 LYS A 264 87.700 49.270 22.780 1.00 0.00 H +ATOM 4070 HB2 LYS A 264 88.890 50.190 23.730 1.00 0.00 H +ATOM 4071 CG LYS A 264 87.270 49.370 24.880 1.00 0.00 C +ATOM 4072 HG3 LYS A 264 87.420 50.050 25.680 1.00 0.00 H +ATOM 4073 HG2 LYS A 264 86.230 49.190 24.750 1.00 0.00 H +ATOM 4074 CD LYS A 264 87.950 48.050 25.240 1.00 0.00 C +ATOM 4075 HD3 LYS A 264 88.980 48.140 25.030 1.00 0.00 H +ATOM 4076 HD2 LYS A 264 87.790 47.860 26.270 1.00 0.00 H +ATOM 4077 CE LYS A 264 87.400 46.860 24.450 1.00 0.00 C +ATOM 4078 HE3 LYS A 264 87.150 47.190 23.470 1.00 0.00 H +ATOM 4079 HE2 LYS A 264 88.170 46.120 24.370 1.00 0.00 H +ATOM 4080 NZ LYS A 264 86.220 46.240 25.060 1.00 0.00 N +ATOM 4081 HZ1 LYS A 264 85.940 45.440 24.520 1.00 0.00 H +ATOM 4082 HZ2 LYS A 264 86.430 45.950 26.000 1.00 0.00 H +ATOM 4083 HZ3 LYS A 264 85.460 46.910 25.070 1.00 0.00 H +ATOM 4084 C LYS A 264 88.060 52.290 22.700 1.00 0.00 C +ATOM 4085 O LYS A 264 88.410 52.260 21.520 1.00 0.00 O +ATOM 4086 N THR A 265 88.480 53.250 23.520 1.00 0.00 N +ATOM 4087 H THR A 265 88.150 53.270 24.480 1.00 0.00 H +ATOM 4088 CA THR A 265 89.410 54.290 23.130 1.00 0.00 C +ATOM 4089 HA THR A 265 90.150 53.810 22.490 1.00 0.00 H +ATOM 4090 CB THR A 265 88.800 55.420 22.290 1.00 0.00 C +ATOM 4091 HB THR A 265 88.040 54.980 21.650 1.00 0.00 H +ATOM 4092 CG2 THR A 265 88.170 56.580 23.040 1.00 0.00 C +ATOM 4093 HG21 THR A 265 87.850 57.350 22.320 1.00 0.00 H +ATOM 4094 HG22 THR A 265 87.300 56.230 23.590 1.00 0.00 H +ATOM 4095 HG23 THR A 265 88.890 57.010 23.730 1.00 0.00 H +ATOM 4096 OG1 THR A 265 89.870 55.830 21.460 1.00 0.00 O +ATOM 4097 HG1 THR A 265 89.530 56.480 20.840 1.00 0.00 H +ATOM 4098 C THR A 265 90.160 54.800 24.350 1.00 0.00 C +ATOM 4099 O THR A 265 89.760 54.690 25.500 1.00 0.00 O +ATOM 4100 N VAL A 266 91.260 55.510 24.100 1.00 0.00 N +ATOM 4101 H VAL A 266 91.600 55.540 23.150 1.00 0.00 H +ATOM 4102 CA VAL A 266 92.050 56.250 25.070 1.00 0.00 C +ATOM 4103 HA VAL A 266 91.920 55.800 26.050 1.00 0.00 H +ATOM 4104 CB VAL A 266 93.520 56.190 24.670 1.00 0.00 C +ATOM 4105 HB VAL A 266 93.590 56.240 23.590 1.00 0.00 H +ATOM 4106 CG1 VAL A 266 94.380 57.290 25.280 1.00 0.00 C +ATOM 4107 HG11 VAL A 266 95.420 57.130 25.000 1.00 0.00 H +ATOM 4108 HG12 VAL A 266 94.050 58.260 24.910 1.00 0.00 H +ATOM 4109 HG13 VAL A 266 94.290 57.260 26.370 1.00 0.00 H +ATOM 4110 CG2 VAL A 266 94.110 54.860 25.140 1.00 0.00 C +ATOM 4111 HG21 VAL A 266 95.140 54.780 24.800 1.00 0.00 H +ATOM 4112 HG22 VAL A 266 94.070 54.800 26.220 1.00 0.00 H +ATOM 4113 HG23 VAL A 266 93.530 54.040 24.710 1.00 0.00 H +ATOM 4114 C VAL A 266 91.590 57.700 25.120 1.00 0.00 C +ATOM 4115 O VAL A 266 91.110 58.260 24.130 1.00 0.00 O +ATOM 4116 N VAL A 267 91.610 58.260 26.330 1.00 0.00 N +ATOM 4117 H VAL A 267 91.800 57.660 27.120 1.00 0.00 H +ATOM 4118 CA VAL A 267 91.390 59.660 26.650 1.00 0.00 C +ATOM 4119 HA VAL A 267 90.610 60.050 25.990 1.00 0.00 H +ATOM 4120 CB VAL A 267 90.960 59.870 28.100 1.00 0.00 C +ATOM 4121 HB VAL A 267 91.680 59.460 28.790 1.00 0.00 H +ATOM 4122 CG1 VAL A 267 90.810 61.380 28.290 1.00 0.00 C +ATOM 4123 HG11 VAL A 267 90.180 61.790 27.500 1.00 0.00 H +ATOM 4124 HG12 VAL A 267 90.360 61.580 29.260 1.00 0.00 H +ATOM 4125 HG13 VAL A 267 91.790 61.850 28.240 1.00 0.00 H +ATOM 4126 CG2 VAL A 267 89.620 59.140 28.190 1.00 0.00 C +ATOM 4127 HG21 VAL A 267 88.920 59.560 27.470 1.00 0.00 H +ATOM 4128 HG22 VAL A 267 89.770 58.080 27.970 1.00 0.00 H +ATOM 4129 HG23 VAL A 267 89.210 59.250 29.190 1.00 0.00 H +ATOM 4130 C VAL A 267 92.660 60.460 26.430 1.00 0.00 C +ATOM 4131 O VAL A 267 93.710 60.170 27.010 1.00 0.00 O +ATOM 4132 N THR A 268 92.580 61.470 25.550 1.00 0.00 N +ATOM 4133 H THR A 268 91.670 61.720 25.180 1.00 0.00 H +ATOM 4134 CA THR A 268 93.710 62.240 25.090 1.00 0.00 C +ATOM 4135 HA THR A 268 94.590 61.820 25.580 1.00 0.00 H +ATOM 4136 CB THR A 268 94.010 62.230 23.600 1.00 0.00 C +ATOM 4137 HB THR A 268 94.830 62.920 23.390 1.00 0.00 H +ATOM 4138 CG2 THR A 268 94.470 60.800 23.270 1.00 0.00 C +ATOM 4139 HG21 THR A 268 94.870 60.770 22.260 1.00 0.00 H +ATOM 4140 HG22 THR A 268 95.240 60.500 23.980 1.00 0.00 H +ATOM 4141 HG23 THR A 268 93.620 60.120 23.350 1.00 0.00 H +ATOM 4142 OG1 THR A 268 92.890 62.580 22.820 1.00 0.00 O +ATOM 4143 HG1 THR A 268 92.110 62.550 23.380 1.00 0.00 H +ATOM 4144 C THR A 268 93.600 63.680 25.590 1.00 0.00 C +ATOM 4145 O THR A 268 94.650 64.310 25.500 1.00 0.00 O +ATOM 4146 N GLY A 269 92.520 64.140 26.230 1.00 0.00 N +ATOM 4147 H GLY A 269 91.760 63.500 26.400 1.00 0.00 H +ATOM 4148 CA GLY A 269 92.330 65.490 26.720 1.00 0.00 C +ATOM 4149 HA3 GLY A 269 93.230 65.810 27.180 1.00 0.00 H +ATOM 4150 HA2 GLY A 269 92.120 66.110 25.890 1.00 0.00 H +ATOM 4151 C GLY A 269 91.200 65.640 27.720 1.00 0.00 C +ATOM 4152 O GLY A 269 90.180 64.960 27.580 1.00 0.00 O +ATOM 4153 N VAL A 270 91.330 66.400 28.810 1.00 0.00 N +ATOM 4154 H VAL A 270 92.220 66.840 28.970 1.00 0.00 H +ATOM 4155 CA VAL A 270 90.310 66.680 29.810 1.00 0.00 C +ATOM 4156 HA VAL A 270 89.340 66.380 29.410 1.00 0.00 H +ATOM 4157 CB VAL A 270 90.430 66.190 31.240 1.00 0.00 C +ATOM 4158 HB VAL A 270 91.150 66.840 31.740 1.00 0.00 H +ATOM 4159 CG1 VAL A 270 89.130 66.290 32.030 1.00 0.00 C +ATOM 4160 HG11 VAL A 270 88.650 67.250 31.820 1.00 0.00 H +ATOM 4161 HG12 VAL A 270 88.450 65.490 31.730 1.00 0.00 H +ATOM 4162 HG13 VAL A 270 89.330 66.210 33.090 1.00 0.00 H +ATOM 4163 CG2 VAL A 270 90.960 64.760 31.390 1.00 0.00 C +ATOM 4164 HG21 VAL A 270 91.020 64.500 32.450 1.00 0.00 H +ATOM 4165 HG22 VAL A 270 90.280 64.070 30.880 1.00 0.00 H +ATOM 4166 HG23 VAL A 270 91.950 64.690 30.940 1.00 0.00 H +ATOM 4167 C VAL A 270 90.340 68.200 29.900 1.00 0.00 C +ATOM 4168 O VAL A 270 91.380 68.820 30.150 1.00 0.00 O +ATOM 4169 N GLU A 271 89.190 68.880 29.850 1.00 0.00 N +ATOM 4170 H GLU A 271 88.350 68.350 29.680 1.00 0.00 H +ATOM 4171 CA GLU A 271 89.000 70.310 30.020 1.00 0.00 C +ATOM 4172 HA GLU A 271 89.810 70.670 30.660 1.00 0.00 H +ATOM 4173 CB GLU A 271 89.090 71.070 28.700 1.00 0.00 C +ATOM 4174 HB3 GLU A 271 88.260 70.820 28.130 1.00 0.00 H +ATOM 4175 HB2 GLU A 271 89.100 72.080 28.920 1.00 0.00 H +ATOM 4176 CG GLU A 271 90.340 70.770 27.870 1.00 0.00 C +ATOM 4177 HG3 GLU A 271 91.270 71.000 28.450 1.00 0.00 H +ATOM 4178 HG2 GLU A 271 90.390 69.670 27.610 1.00 0.00 H +ATOM 4179 CD GLU A 271 90.260 71.620 26.610 1.00 0.00 C +ATOM 4180 OE1 GLU A 271 89.530 71.240 25.670 1.00 0.00 O +ATOM 4181 OE2 GLU A 271 91.010 72.610 26.450 1.00 0.00 O +ATOM 4182 C GLU A 271 87.690 70.740 30.650 1.00 0.00 C +ATOM 4183 O GLU A 271 86.670 70.310 30.110 1.00 0.00 O +ATOM 4184 N MET A 272 87.720 71.650 31.620 1.00 0.00 N +ATOM 4185 H MET A 272 88.620 71.960 31.970 1.00 0.00 H +ATOM 4186 CA MET A 272 86.540 72.250 32.210 1.00 0.00 C +ATOM 4187 HA MET A 272 85.640 71.740 31.870 1.00 0.00 H +ATOM 4188 CB MET A 272 86.690 72.140 33.720 1.00 0.00 C +ATOM 4189 HB3 MET A 272 86.890 71.130 33.980 1.00 0.00 H +ATOM 4190 HB2 MET A 272 87.490 72.770 34.030 1.00 0.00 H +ATOM 4191 CG MET A 272 85.420 72.590 34.460 1.00 0.00 C +ATOM 4192 HG3 MET A 272 85.600 73.540 34.940 1.00 0.00 H +ATOM 4193 HG2 MET A 272 84.640 72.810 33.730 1.00 0.00 H +ATOM 4194 SD MET A 272 84.790 71.410 35.680 1.00 0.00 S +ATOM 4195 CE MET A 272 85.550 72.010 37.210 1.00 0.00 C +ATOM 4196 HE1 MET A 272 85.380 71.280 38.010 1.00 0.00 H +ATOM 4197 HE2 MET A 272 86.620 72.150 37.060 1.00 0.00 H +ATOM 4198 HE3 MET A 272 85.090 72.960 37.490 1.00 0.00 H +ATOM 4199 C MET A 272 86.540 73.700 31.760 1.00 0.00 C +ATOM 4200 O MET A 272 87.440 74.470 32.090 1.00 0.00 O +ATOM 4201 N HIS A 273 85.450 74.070 31.090 1.00 0.00 N +ATOM 4202 H HIS A 273 84.730 73.380 30.930 1.00 0.00 H +ATOM 4203 CA HIS A 273 85.190 75.390 30.570 1.00 0.00 C +ATOM 4204 HA HIS A 273 84.380 75.330 29.840 1.00 0.00 H +ATOM 4205 CB HIS A 273 84.770 76.340 31.690 1.00 0.00 C +ATOM 4206 HB3 HIS A 273 85.580 76.440 32.480 1.00 0.00 H +ATOM 4207 HB2 HIS A 273 84.630 77.410 31.300 1.00 0.00 H +ATOM 4208 CG HIS A 273 83.490 75.800 32.270 1.00 0.00 C +ATOM 4209 ND1 HIS A 273 82.250 75.830 31.640 1.00 0.00 N +ATOM 4210 CE1 HIS A 273 81.390 75.500 32.620 1.00 0.00 C +ATOM 4211 HE1 HIS A 273 80.320 75.460 32.480 1.00 0.00 H +ATOM 4212 NE2 HIS A 273 82.010 75.240 33.780 1.00 0.00 N +ATOM 4213 HE2 HIS A 273 81.570 74.910 34.630 1.00 0.00 H +ATOM 4214 CD2 HIS A 273 83.350 75.510 33.600 1.00 0.00 C +ATOM 4215 HD2 HIS A 273 84.120 75.500 34.360 1.00 0.00 H +ATOM 4216 C HIS A 273 86.440 75.900 29.860 1.00 0.00 C +ATOM 4217 O HIS A 273 86.960 76.970 30.160 1.00 0.00 O +ATOM 4218 N ARG A 274 86.960 75.150 28.890 1.00 0.00 N +ATOM 4219 H ARG A 274 86.620 74.200 28.780 1.00 0.00 H +ATOM 4220 CA ARG A 274 87.980 75.580 27.960 1.00 0.00 C +ATOM 4221 HA ARG A 274 88.040 74.830 27.160 1.00 0.00 H +ATOM 4222 CB ARG A 274 87.760 76.940 27.300 1.00 0.00 C +ATOM 4223 HB3 ARG A 274 87.900 77.700 28.040 1.00 0.00 H +ATOM 4224 HB2 ARG A 274 88.460 77.050 26.510 1.00 0.00 H +ATOM 4225 CG ARG A 274 86.350 77.070 26.730 1.00 0.00 C +ATOM 4226 HG3 ARG A 274 85.650 77.070 27.540 1.00 0.00 H +ATOM 4227 HG2 ARG A 274 86.280 77.990 26.190 1.00 0.00 H +ATOM 4228 CD ARG A 274 86.020 75.910 25.790 1.00 0.00 C +ATOM 4229 HD3 ARG A 274 86.600 76.010 24.860 1.00 0.00 H +ATOM 4230 HD2 ARG A 274 86.300 74.950 26.250 1.00 0.00 H +ATOM 4231 NE ARG A 274 84.590 75.920 25.490 1.00 0.00 N +ATOM 4232 HE ARG A 274 84.100 75.080 25.760 1.00 0.00 H +ATOM 4233 CZ ARG A 274 83.840 76.870 24.910 1.00 0.00 C +ATOM 4234 NH1 ARG A 274 84.400 78.000 24.450 1.00 0.00 N +ATOM 4235 HH11 ARG A 274 85.390 78.150 24.530 1.00 0.00 H +ATOM 4236 HH12 ARG A 274 83.820 78.710 24.020 1.00 0.00 H +ATOM 4237 NH2 ARG A 274 82.530 76.640 24.800 1.00 0.00 N +ATOM 4238 HH21 ARG A 274 82.140 75.770 25.150 1.00 0.00 H +ATOM 4239 HH22 ARG A 274 81.930 77.330 24.380 1.00 0.00 H +ATOM 4240 C ARG A 274 89.360 75.670 28.600 1.00 0.00 C +ATOM 4241 O ARG A 274 90.330 76.110 27.980 1.00 0.00 O +ATOM 4242 N LYS A 275 89.510 75.290 29.870 1.00 0.00 N +ATOM 4243 H LYS A 275 88.680 75.000 30.350 1.00 0.00 H +ATOM 4244 CA LYS A 275 90.720 75.210 30.680 1.00 0.00 C +ATOM 4245 HA LYS A 275 91.500 75.740 30.130 1.00 0.00 H +ATOM 4246 CB LYS A 275 90.550 75.930 32.010 1.00 0.00 C +ATOM 4247 HB3 LYS A 275 89.650 75.570 32.500 1.00 0.00 H +ATOM 4248 HB2 LYS A 275 91.410 75.720 32.640 1.00 0.00 H +ATOM 4249 CG LYS A 275 90.440 77.430 31.790 1.00 0.00 C +ATOM 4250 HG3 LYS A 275 91.420 77.830 31.700 1.00 0.00 H +ATOM 4251 HG2 LYS A 275 89.880 77.600 30.910 1.00 0.00 H +ATOM 4252 CD LYS A 275 89.740 78.150 32.950 1.00 0.00 C +ATOM 4253 HD3 LYS A 275 90.230 77.900 33.780 1.00 0.00 H +ATOM 4254 HD2 LYS A 275 89.800 79.130 32.760 1.00 0.00 H +ATOM 4255 CE LYS A 275 88.270 77.840 33.190 1.00 0.00 C +ATOM 4256 HE3 LYS A 275 88.070 76.830 32.900 1.00 0.00 H +ATOM 4257 HE2 LYS A 275 88.070 77.930 34.240 1.00 0.00 H +ATOM 4258 NZ LYS A 275 87.350 78.730 32.460 1.00 0.00 N +ATOM 4259 HZ1 LYS A 275 86.410 78.620 32.830 1.00 0.00 H +ATOM 4260 HZ2 LYS A 275 87.640 79.690 32.580 1.00 0.00 H +ATOM 4261 HZ3 LYS A 275 87.360 78.490 31.480 1.00 0.00 H +ATOM 4262 C LYS A 275 91.210 73.790 30.890 1.00 0.00 C +ATOM 4263 O LYS A 275 90.480 72.920 31.350 1.00 0.00 O +ATOM 4264 N THR A 276 92.500 73.550 30.670 1.00 0.00 N +ATOM 4265 H THR A 276 93.110 74.330 30.470 1.00 0.00 H +ATOM 4266 CA THR A 276 93.130 72.240 30.690 1.00 0.00 C +ATOM 4267 HA THR A 276 92.650 71.580 29.960 1.00 0.00 H +ATOM 4268 CB THR A 276 94.580 72.490 30.300 1.00 0.00 C +ATOM 4269 HB THR A 276 95.100 72.970 31.120 1.00 0.00 H +ATOM 4270 CG2 THR A 276 95.260 71.170 29.960 1.00 0.00 C +ATOM 4271 HG21 THR A 276 94.650 70.610 29.250 1.00 0.00 H +ATOM 4272 HG22 THR A 276 96.240 71.360 29.520 1.00 0.00 H +ATOM 4273 HG23 THR A 276 95.390 70.580 30.870 1.00 0.00 H +ATOM 4274 OG1 THR A 276 94.700 73.290 29.140 1.00 0.00 O +ATOM 4275 HG1 THR A 276 94.430 72.770 28.380 1.00 0.00 H +ATOM 4276 C THR A 276 93.080 71.620 32.080 1.00 0.00 C +ATOM 4277 O THR A 276 93.390 72.250 33.090 1.00 0.00 O +ATOM 4278 N LEU A 277 92.770 70.330 32.190 1.00 0.00 N +ATOM 4279 H LEU A 277 92.430 69.850 31.370 1.00 0.00 H +ATOM 4280 CA LEU A 277 92.870 69.530 33.400 1.00 0.00 C +ATOM 4281 HA LEU A 277 93.340 70.130 34.180 1.00 0.00 H +ATOM 4282 CB LEU A 277 91.470 69.130 33.860 1.00 0.00 C +ATOM 4283 HB3 LEU A 277 90.850 69.010 33.010 1.00 0.00 H +ATOM 4284 HB2 LEU A 277 91.540 68.220 34.400 1.00 0.00 H +ATOM 4285 CG LEU A 277 90.850 70.190 34.770 1.00 0.00 C +ATOM 4286 HG LEU A 277 91.060 71.130 34.270 1.00 0.00 H +ATOM 4287 CD1 LEU A 277 89.330 70.030 34.650 1.00 0.00 C +ATOM 4288 HD11 LEU A 277 88.850 70.950 34.960 1.00 0.00 H +ATOM 4289 HD12 LEU A 277 89.070 69.820 33.610 1.00 0.00 H +ATOM 4290 HD13 LEU A 277 89.000 69.210 35.280 1.00 0.00 H +ATOM 4291 CD2 LEU A 277 91.560 70.300 36.120 1.00 0.00 C +ATOM 4292 HD21 LEU A 277 91.020 70.990 36.760 1.00 0.00 H +ATOM 4293 HD22 LEU A 277 91.600 69.310 36.590 1.00 0.00 H +ATOM 4294 HD23 LEU A 277 92.570 70.670 35.960 1.00 0.00 H +ATOM 4295 C LEU A 277 93.720 68.290 33.160 1.00 0.00 C +ATOM 4296 O LEU A 277 93.550 67.640 32.130 1.00 0.00 O +ATOM 4297 N GLN A 278 94.580 67.920 34.110 1.00 0.00 N +ATOM 4298 H GLN A 278 94.750 68.530 34.900 1.00 0.00 H +ATOM 4299 CA GLN A 278 95.310 66.670 34.070 1.00 0.00 C +ATOM 4300 HA GLN A 278 95.600 66.420 33.050 1.00 0.00 H +ATOM 4301 CB GLN A 278 96.540 66.950 34.930 1.00 0.00 C +ATOM 4302 HB3 GLN A 278 96.200 67.330 35.720 1.00 0.00 H +ATOM 4303 HB2 GLN A 278 96.950 66.120 35.060 1.00 0.00 H +ATOM 4304 CG GLN A 278 97.680 67.880 34.510 1.00 0.00 C +ATOM 4305 HG3 GLN A 278 97.260 68.810 34.180 1.00 0.00 H +ATOM 4306 HG2 GLN A 278 98.300 68.070 35.350 1.00 0.00 H +ATOM 4307 CD GLN A 278 98.530 67.310 33.380 1.00 0.00 C +ATOM 4308 OE1 GLN A 278 98.070 66.740 32.400 1.00 0.00 O +ATOM 4309 NE2 GLN A 278 99.860 67.300 33.550 1.00 0.00 N +ATOM 4310 HE21 GLN A 278 100.260 67.670 34.410 1.00 0.00 H +ATOM 4311 HE22 GLN A 278 100.450 66.930 32.830 1.00 0.00 H +ATOM 4312 C GLN A 278 94.420 65.590 34.670 1.00 0.00 C +ATOM 4313 O GLN A 278 94.630 64.410 34.420 1.00 0.00 O +ATOM 4314 N GLU A 279 93.450 66.040 35.460 1.00 0.00 N +ATOM 4315 H GLU A 279 93.360 67.030 35.650 1.00 0.00 H +ATOM 4316 CA GLU A 279 92.500 65.140 36.080 1.00 0.00 C +ATOM 4317 HA GLU A 279 92.350 64.310 35.390 1.00 0.00 H +ATOM 4318 CB GLU A 279 93.140 64.580 37.340 1.00 0.00 C +ATOM 4319 HB3 GLU A 279 94.020 64.090 37.060 1.00 0.00 H +ATOM 4320 HB2 GLU A 279 93.350 65.370 37.970 1.00 0.00 H +ATOM 4321 CG GLU A 279 92.280 63.580 38.110 1.00 0.00 C +ATOM 4322 HG3 GLU A 279 91.340 64.070 38.460 1.00 0.00 H +ATOM 4323 HG2 GLU A 279 91.980 62.740 37.450 1.00 0.00 H +ATOM 4324 CD GLU A 279 93.070 63.060 39.300 1.00 0.00 C +ATOM 4325 OE1 GLU A 279 93.320 63.860 40.230 1.00 0.00 O +ATOM 4326 OE2 GLU A 279 93.440 61.860 39.330 1.00 0.00 O +ATOM 4327 C GLU A 279 91.130 65.720 36.400 1.00 0.00 C +ATOM 4328 O GLU A 279 91.110 66.750 37.070 1.00 0.00 O +ATOM 4329 N GLY A 280 90.090 65.030 35.950 1.00 0.00 N +ATOM 4330 H GLY A 280 90.270 64.190 35.410 1.00 0.00 H +ATOM 4331 CA GLY A 280 88.690 65.360 36.160 1.00 0.00 C +ATOM 4332 HA3 GLY A 280 88.610 66.350 36.650 1.00 0.00 H +ATOM 4333 HA2 GLY A 280 88.160 65.400 35.190 1.00 0.00 H +ATOM 4334 C GLY A 280 88.090 64.280 37.060 1.00 0.00 C +ATOM 4335 O GLY A 280 88.380 63.100 36.900 1.00 0.00 O +ATOM 4336 N ILE A 281 87.330 64.620 38.100 1.00 0.00 N +ATOM 4337 H ILE A 281 87.050 65.590 38.170 1.00 0.00 H +ATOM 4338 CA ILE A 281 86.830 63.780 39.170 1.00 0.00 C +ATOM 4339 HA ILE A 281 87.100 62.740 38.980 1.00 0.00 H +ATOM 4340 CB ILE A 281 87.430 64.240 40.490 1.00 0.00 C +ATOM 4341 HB ILE A 281 86.970 63.660 41.300 1.00 0.00 H +ATOM 4342 CG2 ILE A 281 88.930 63.920 40.480 1.00 0.00 C +ATOM 4343 HG21 ILE A 281 89.300 63.910 41.500 1.00 0.00 H +ATOM 4344 HG22 ILE A 281 89.090 62.950 40.020 1.00 0.00 H +ATOM 4345 HG23 ILE A 281 89.450 64.690 39.910 1.00 0.00 H +ATOM 4346 CG1 ILE A 281 87.280 65.720 40.820 1.00 0.00 C +ATOM 4347 HG13 ILE A 281 88.070 66.210 40.400 1.00 0.00 H +ATOM 4348 HG12 ILE A 281 86.390 66.030 40.420 1.00 0.00 H +ATOM 4349 CD1 ILE A 281 87.260 66.080 42.310 1.00 0.00 C +ATOM 4350 HD11 ILE A 281 87.260 67.170 42.410 1.00 0.00 H +ATOM 4351 HD12 ILE A 281 86.360 65.680 42.770 1.00 0.00 H +ATOM 4352 HD13 ILE A 281 88.140 65.670 42.800 1.00 0.00 H +ATOM 4353 C ILE A 281 85.320 63.930 39.220 1.00 0.00 C +ATOM 4354 O ILE A 281 84.810 64.870 38.620 1.00 0.00 O +ATOM 4355 N ALA A 282 84.610 63.040 39.910 1.00 0.00 N +ATOM 4356 H ALA A 282 85.080 62.200 40.230 1.00 0.00 H +ATOM 4357 CA ALA A 282 83.210 63.150 40.270 1.00 0.00 C +ATOM 4358 HA ALA A 282 82.600 62.760 39.450 1.00 0.00 H +ATOM 4359 CB ALA A 282 82.970 62.310 41.520 1.00 0.00 C +ATOM 4360 HB1 ALA A 282 81.950 62.470 41.880 1.00 0.00 H +ATOM 4361 HB2 ALA A 282 83.110 61.250 41.290 1.00 0.00 H +ATOM 4362 HB3 ALA A 282 83.680 62.600 42.300 1.00 0.00 H +ATOM 4363 C ALA A 282 82.760 64.560 40.610 1.00 0.00 C +ATOM 4364 O ALA A 282 83.250 65.210 41.530 1.00 0.00 O +ATOM 4365 N GLY A 283 81.770 64.990 39.830 1.00 0.00 N +ATOM 4366 H GLY A 283 81.400 64.370 39.120 1.00 0.00 H +ATOM 4367 CA GLY A 283 81.160 66.300 39.920 1.00 0.00 C +ATOM 4368 HA3 GLY A 283 80.120 66.190 39.770 1.00 0.00 H +ATOM 4369 HA2 GLY A 283 81.330 66.680 40.890 1.00 0.00 H +ATOM 4370 C GLY A 283 81.690 67.300 38.910 1.00 0.00 C +ATOM 4371 O GLY A 283 81.030 68.340 38.790 1.00 0.00 O +ATOM 4372 N ASP A 284 82.800 67.020 38.220 1.00 0.00 N +ATOM 4373 H ASP A 284 83.280 66.140 38.350 1.00 0.00 H +ATOM 4374 CA ASP A 284 83.320 67.980 37.270 1.00 0.00 C +ATOM 4375 HA ASP A 284 83.250 68.980 37.690 1.00 0.00 H +ATOM 4376 CB ASP A 284 84.780 67.630 37.020 1.00 0.00 C +ATOM 4377 HB3 ASP A 284 84.830 66.630 36.750 1.00 0.00 H +ATOM 4378 HB2 ASP A 284 85.120 68.220 36.230 1.00 0.00 H +ATOM 4379 CG ASP A 284 85.730 67.830 38.200 1.00 0.00 C +ATOM 4380 OD1 ASP A 284 85.400 68.280 39.320 1.00 0.00 O +ATOM 4381 OD2 ASP A 284 86.880 67.560 37.790 1.00 0.00 O +ATOM 4382 C ASP A 284 82.560 67.920 35.960 1.00 0.00 C +ATOM 4383 O ASP A 284 82.150 66.830 35.560 1.00 0.00 O +ATOM 4384 N ASN A 285 82.410 69.070 35.290 1.00 0.00 N +ATOM 4385 H ASN A 285 82.900 69.880 35.650 1.00 0.00 H +ATOM 4386 CA ASN A 285 81.630 69.280 34.090 1.00 0.00 C +ATOM 4387 HA ASN A 285 81.040 68.380 33.920 1.00 0.00 H +ATOM 4388 CB ASN A 285 80.650 70.450 34.160 1.00 0.00 C +ATOM 4389 HB3 ASN A 285 80.180 70.430 35.110 1.00 0.00 H +ATOM 4390 HB2 ASN A 285 81.190 71.350 34.070 1.00 0.00 H +ATOM 4391 CG ASN A 285 79.570 70.420 33.090 1.00 0.00 C +ATOM 4392 OD1 ASN A 285 79.970 70.550 31.930 1.00 0.00 O +ATOM 4393 ND2 ASN A 285 78.260 70.500 33.350 1.00 0.00 N +ATOM 4394 HD21 ASN A 285 77.940 70.580 34.310 1.00 0.00 H +ATOM 4395 HD22 ASN A 285 77.590 70.480 32.590 1.00 0.00 H +ATOM 4396 C ASN A 285 82.610 69.410 32.930 1.00 0.00 C +ATOM 4397 O ASN A 285 82.960 70.540 32.610 1.00 0.00 O +ATOM 4398 N VAL A 286 83.210 68.350 32.400 1.00 0.00 N +ATOM 4399 H VAL A 286 82.890 67.410 32.600 1.00 0.00 H +ATOM 4400 CA VAL A 286 84.350 68.500 31.510 1.00 0.00 C +ATOM 4401 HA VAL A 286 84.650 69.550 31.500 1.00 0.00 H +ATOM 4402 CB VAL A 286 85.540 67.660 31.970 1.00 0.00 C +ATOM 4403 HB VAL A 286 86.330 67.810 31.240 1.00 0.00 H +ATOM 4404 CG1 VAL A 286 86.110 68.080 33.320 1.00 0.00 C +ATOM 4405 HG11 VAL A 286 85.290 68.190 34.040 1.00 0.00 H +ATOM 4406 HG12 VAL A 286 86.800 67.320 33.680 1.00 0.00 H +ATOM 4407 HG13 VAL A 286 86.630 69.030 33.220 1.00 0.00 H +ATOM 4408 CG2 VAL A 286 85.240 66.160 31.990 1.00 0.00 C +ATOM 4409 HG21 VAL A 286 84.580 65.930 32.830 1.00 0.00 H +ATOM 4410 HG22 VAL A 286 84.750 65.880 31.060 1.00 0.00 H +ATOM 4411 HG23 VAL A 286 86.170 65.600 32.090 1.00 0.00 H +ATOM 4412 C VAL A 286 83.940 68.080 30.110 1.00 0.00 C +ATOM 4413 O VAL A 286 83.020 67.290 29.930 1.00 0.00 O +ATOM 4414 N GLY A 287 84.720 68.530 29.130 1.00 0.00 N +ATOM 4415 H GLY A 287 85.340 69.300 29.360 1.00 0.00 H +ATOM 4416 CA GLY A 287 84.810 68.080 27.750 1.00 0.00 C +ATOM 4417 HA3 GLY A 287 83.870 67.580 27.460 1.00 0.00 H +ATOM 4418 HA2 GLY A 287 84.970 68.950 27.080 1.00 0.00 H +ATOM 4419 C GLY A 287 85.980 67.110 27.630 1.00 0.00 C +ATOM 4420 O GLY A 287 87.130 67.490 27.840 1.00 0.00 O +ATOM 4421 N VAL A 288 85.680 65.870 27.270 1.00 0.00 N +ATOM 4422 H VAL A 288 84.720 65.620 27.090 1.00 0.00 H +ATOM 4423 CA VAL A 288 86.680 64.820 27.100 1.00 0.00 C +ATOM 4424 HA VAL A 288 87.570 65.160 27.620 1.00 0.00 H +ATOM 4425 CB VAL A 288 86.210 63.550 27.800 1.00 0.00 C +ATOM 4426 HB VAL A 288 85.480 63.050 27.160 1.00 0.00 H +ATOM 4427 CG1 VAL A 288 87.420 62.630 27.950 1.00 0.00 C +ATOM 4428 HG11 VAL A 288 87.860 62.760 28.940 1.00 0.00 H +ATOM 4429 HG12 VAL A 288 87.110 61.590 27.830 1.00 0.00 H +ATOM 4430 HG13 VAL A 288 88.160 62.870 27.190 1.00 0.00 H +ATOM 4431 CG2 VAL A 288 85.570 63.800 29.160 1.00 0.00 C +ATOM 4432 HG21 VAL A 288 84.630 64.350 29.020 1.00 0.00 H +ATOM 4433 HG22 VAL A 288 85.360 62.850 29.650 1.00 0.00 H +ATOM 4434 HG23 VAL A 288 86.250 64.390 29.780 1.00 0.00 H +ATOM 4435 C VAL A 288 87.060 64.660 25.630 1.00 0.00 C +ATOM 4436 O VAL A 288 86.200 64.340 24.810 1.00 0.00 O +ATOM 4437 N LEU A 289 88.360 64.660 25.360 1.00 0.00 N +ATOM 4438 H LEU A 289 89.020 64.840 26.110 1.00 0.00 H +ATOM 4439 CA LEU A 289 88.920 64.420 24.040 1.00 0.00 C +ATOM 4440 HA LEU A 289 88.180 64.690 23.300 1.00 0.00 H +ATOM 4441 CB LEU A 289 90.170 65.270 23.830 1.00 0.00 C +ATOM 4442 HB3 LEU A 289 90.060 66.140 24.390 1.00 0.00 H +ATOM 4443 HB2 LEU A 289 90.990 64.720 24.150 1.00 0.00 H +ATOM 4444 CG LEU A 289 90.410 65.670 22.380 1.00 0.00 C +ATOM 4445 HG LEU A 289 89.610 66.340 22.080 1.00 0.00 H +ATOM 4446 CD1 LEU A 289 91.710 66.460 22.370 1.00 0.00 C +ATOM 4447 HD11 LEU A 289 92.490 65.890 22.890 1.00 0.00 H +ATOM 4448 HD12 LEU A 289 92.020 66.650 21.350 1.00 0.00 H +ATOM 4449 HD13 LEU A 289 91.560 67.410 22.890 1.00 0.00 H +ATOM 4450 CD2 LEU A 289 90.440 64.510 21.380 1.00 0.00 C +ATOM 4451 HD21 LEU A 289 89.470 64.020 21.370 1.00 0.00 H +ATOM 4452 HD22 LEU A 289 90.670 64.890 20.390 1.00 0.00 H +ATOM 4453 HD23 LEU A 289 91.200 63.790 21.690 1.00 0.00 H +ATOM 4454 C LEU A 289 89.180 62.920 23.940 1.00 0.00 C +ATOM 4455 O LEU A 289 90.100 62.420 24.590 1.00 0.00 O +ATOM 4456 N LEU A 290 88.420 62.230 23.090 1.00 0.00 N +ATOM 4457 H LEU A 290 87.680 62.710 22.610 1.00 0.00 H +ATOM 4458 CA LEU A 290 88.570 60.820 22.790 1.00 0.00 C +ATOM 4459 HA LEU A 290 89.090 60.300 23.590 1.00 0.00 H +ATOM 4460 CB LEU A 290 87.120 60.350 22.700 1.00 0.00 C +ATOM 4461 HB3 LEU A 290 86.660 60.960 22.060 1.00 0.00 H +ATOM 4462 HB2 LEU A 290 87.140 59.410 22.370 1.00 0.00 H +ATOM 4463 CG LEU A 290 86.270 60.350 23.970 1.00 0.00 C +ATOM 4464 HG LEU A 290 86.270 61.380 24.320 1.00 0.00 H +ATOM 4465 CD1 LEU A 290 84.810 60.000 23.700 1.00 0.00 C +ATOM 4466 HD11 LEU A 290 84.640 59.940 22.620 1.00 0.00 H +ATOM 4467 HD12 LEU A 290 84.580 59.030 24.150 1.00 0.00 H +ATOM 4468 HD13 LEU A 290 84.170 60.760 24.130 1.00 0.00 H +ATOM 4469 CD2 LEU A 290 86.860 59.520 25.110 1.00 0.00 C +ATOM 4470 HD21 LEU A 290 87.900 59.810 25.270 1.00 0.00 H +ATOM 4471 HD22 LEU A 290 86.290 59.710 26.020 1.00 0.00 H +ATOM 4472 HD23 LEU A 290 86.800 58.470 24.860 1.00 0.00 H +ATOM 4473 C LEU A 290 89.290 60.610 21.460 1.00 0.00 C +ATOM 4474 O LEU A 290 88.930 61.180 20.430 1.00 0.00 O +ATOM 4475 N ARG A 291 90.370 59.840 21.560 1.00 0.00 N +ATOM 4476 H ARG A 291 90.600 59.470 22.470 1.00 0.00 H +ATOM 4477 CA ARG A 291 91.280 59.440 20.500 1.00 0.00 C +ATOM 4478 HA ARG A 291 91.710 60.330 20.040 1.00 0.00 H +ATOM 4479 CB ARG A 291 92.420 58.530 20.960 1.00 0.00 C +ATOM 4480 HB3 ARG A 291 92.850 58.950 21.810 1.00 0.00 H +ATOM 4481 HB2 ARG A 291 92.010 57.590 21.170 1.00 0.00 H +ATOM 4482 CG ARG A 291 93.520 58.330 19.920 1.00 0.00 C +ATOM 4483 HG3 ARG A 291 93.080 57.950 19.000 1.00 0.00 H +ATOM 4484 HG2 ARG A 291 94.000 59.280 19.720 1.00 0.00 H +ATOM 4485 CD ARG A 291 94.550 57.340 20.440 1.00 0.00 C +ATOM 4486 HD3 ARG A 291 94.080 56.710 21.120 1.00 0.00 H +ATOM 4487 HD2 ARG A 291 94.890 56.770 19.630 1.00 0.00 H +ATOM 4488 NE ARG A 291 95.720 57.930 21.090 1.00 0.00 N +ATOM 4489 HE ARG A 291 95.610 58.190 22.060 1.00 0.00 H +ATOM 4490 CZ ARG A 291 96.900 58.140 20.500 1.00 0.00 C +ATOM 4491 NH1 ARG A 291 97.100 57.930 19.190 1.00 0.00 N +ATOM 4492 HH11 ARG A 291 96.350 57.590 18.610 1.00 0.00 H +ATOM 4493 HH12 ARG A 291 98.010 58.100 18.790 1.00 0.00 H +ATOM 4494 NH2 ARG A 291 97.910 58.670 21.210 1.00 0.00 N +ATOM 4495 HH21 ARG A 291 97.780 58.900 22.180 1.00 0.00 H +ATOM 4496 HH22 ARG A 291 98.800 58.830 20.770 1.00 0.00 H +ATOM 4497 C ARG A 291 90.490 58.670 19.450 1.00 0.00 C +ATOM 4498 O ARG A 291 89.560 57.920 19.740 1.00 0.00 O +ATOM 4499 N GLY A 292 90.890 58.780 18.190 1.00 0.00 N +ATOM 4500 H GLY A 292 91.520 59.540 17.950 1.00 0.00 H +ATOM 4501 CA GLY A 292 90.520 57.890 17.100 1.00 0.00 C +ATOM 4502 HA3 GLY A 292 90.930 58.260 16.310 1.00 0.00 H +ATOM 4503 HA2 GLY A 292 90.870 57.030 17.330 1.00 0.00 H +ATOM 4504 C GLY A 292 89.060 57.650 16.730 1.00 0.00 C +ATOM 4505 O GLY A 292 88.840 56.910 15.770 1.00 0.00 O +ATOM 4506 N VAL A 293 88.060 58.160 17.460 1.00 0.00 N +ATOM 4507 H VAL A 293 88.310 58.620 18.330 1.00 0.00 H +ATOM 4508 CA VAL A 293 86.650 58.140 17.160 1.00 0.00 C +ATOM 4509 HA VAL A 293 86.420 57.250 16.570 1.00 0.00 H +ATOM 4510 CB VAL A 293 85.840 58.100 18.450 1.00 0.00 C +ATOM 4511 HB VAL A 293 84.800 58.110 18.120 1.00 0.00 H +ATOM 4512 CG1 VAL A 293 86.000 56.770 19.190 1.00 0.00 C +ATOM 4513 HG11 VAL A 293 85.520 56.840 20.170 1.00 0.00 H +ATOM 4514 HG12 VAL A 293 85.530 55.970 18.610 1.00 0.00 H +ATOM 4515 HG13 VAL A 293 87.060 56.550 19.320 1.00 0.00 H +ATOM 4516 CG2 VAL A 293 85.970 59.290 19.400 1.00 0.00 C +ATOM 4517 HG21 VAL A 293 85.280 59.160 20.230 1.00 0.00 H +ATOM 4518 HG22 VAL A 293 86.990 59.340 19.770 1.00 0.00 H +ATOM 4519 HG23 VAL A 293 85.730 60.200 18.860 1.00 0.00 H +ATOM 4520 C VAL A 293 86.240 59.380 16.370 1.00 0.00 C +ATOM 4521 O VAL A 293 86.880 60.390 16.630 1.00 0.00 O +ATOM 4522 N SER A 294 85.250 59.370 15.480 1.00 0.00 N +ATOM 4523 H SER A 294 84.850 58.490 15.160 1.00 0.00 H +ATOM 4524 CA SER A 294 84.710 60.600 14.950 1.00 0.00 C +ATOM 4525 HA SER A 294 85.470 61.380 15.000 1.00 0.00 H +ATOM 4526 CB SER A 294 84.180 60.490 13.520 1.00 0.00 C +ATOM 4527 HB3 SER A 294 83.990 61.480 13.120 1.00 0.00 H +ATOM 4528 HB2 SER A 294 84.920 59.990 12.900 1.00 0.00 H +ATOM 4529 OG SER A 294 82.980 59.740 13.520 1.00 0.00 O +ATOM 4530 HG SER A 294 82.790 59.480 12.610 1.00 0.00 H +ATOM 4531 C SER A 294 83.490 61.030 15.760 1.00 0.00 C +ATOM 4532 O SER A 294 82.850 60.220 16.430 1.00 0.00 O +ATOM 4533 N ARG A 295 82.990 62.240 15.530 1.00 0.00 N +ATOM 4534 H ARG A 295 83.480 62.890 14.930 1.00 0.00 H +ATOM 4535 CA ARG A 295 81.750 62.660 16.140 1.00 0.00 C +ATOM 4536 HA ARG A 295 81.820 62.450 17.200 1.00 0.00 H +ATOM 4537 CB ARG A 295 81.530 64.170 15.990 1.00 0.00 C +ATOM 4538 HB3 ARG A 295 80.780 64.430 16.640 1.00 0.00 H +ATOM 4539 HB2 ARG A 295 82.410 64.620 16.240 1.00 0.00 H +ATOM 4540 CG ARG A 295 81.130 64.670 14.610 1.00 0.00 C +ATOM 4541 HG3 ARG A 295 82.010 64.720 13.980 1.00 0.00 H +ATOM 4542 HG2 ARG A 295 80.420 63.980 14.180 1.00 0.00 H +ATOM 4543 CD ARG A 295 80.490 66.050 14.700 1.00 0.00 C +ATOM 4544 HD3 ARG A 295 79.700 66.050 15.460 1.00 0.00 H +ATOM 4545 HD2 ARG A 295 81.250 66.790 15.030 1.00 0.00 H +ATOM 4546 NE ARG A 295 79.940 66.440 13.410 1.00 0.00 N +ATOM 4547 HE ARG A 295 78.940 66.370 13.330 1.00 0.00 H +ATOM 4548 CZ ARG A 295 80.610 66.880 12.330 1.00 0.00 C +ATOM 4549 NH1 ARG A 295 81.920 67.160 12.360 1.00 0.00 N +ATOM 4550 HH11 ARG A 295 82.440 67.050 13.220 1.00 0.00 H +ATOM 4551 HH12 ARG A 295 82.380 67.490 11.530 1.00 0.00 H +ATOM 4552 NH2 ARG A 295 79.900 66.980 11.200 1.00 0.00 N +ATOM 4553 HH21 ARG A 295 78.920 66.730 11.200 1.00 0.00 H +ATOM 4554 HH22 ARG A 295 80.340 67.300 10.350 1.00 0.00 H +ATOM 4555 C ARG A 295 80.550 61.890 15.610 1.00 0.00 C +ATOM 4556 O ARG A 295 79.490 62.170 16.160 1.00 0.00 O +ATOM 4557 N GLU A 296 80.570 60.890 14.720 1.00 0.00 N +ATOM 4558 H GLU A 296 81.400 60.790 14.150 1.00 0.00 H +ATOM 4559 CA GLU A 296 79.530 59.920 14.470 1.00 0.00 C +ATOM 4560 HA GLU A 296 78.580 60.370 14.750 1.00 0.00 H +ATOM 4561 CB GLU A 296 79.510 59.690 12.960 1.00 0.00 C +ATOM 4562 HB3 GLU A 296 80.430 59.270 12.680 1.00 0.00 H +ATOM 4563 HB2 GLU A 296 78.720 59.030 12.740 1.00 0.00 H +ATOM 4564 CG GLU A 296 79.300 60.960 12.140 1.00 0.00 C +ATOM 4565 HG3 GLU A 296 78.490 61.530 12.580 1.00 0.00 H +ATOM 4566 HG2 GLU A 296 80.200 61.560 12.190 1.00 0.00 H +ATOM 4567 CD GLU A 296 78.980 60.660 10.690 1.00 0.00 C +ATOM 4568 OE1 GLU A 296 79.790 59.970 10.040 1.00 0.00 O +ATOM 4569 OE2 GLU A 296 77.990 61.210 10.160 1.00 0.00 O +ATOM 4570 C GLU A 296 79.640 58.580 15.190 1.00 0.00 C +ATOM 4571 O GLU A 296 78.770 57.710 15.140 1.00 0.00 O +ATOM 4572 N GLU A 297 80.790 58.350 15.830 1.00 0.00 N +ATOM 4573 H GLU A 297 81.530 59.030 15.740 1.00 0.00 H +ATOM 4574 CA GLU A 297 81.070 57.190 16.640 1.00 0.00 C +ATOM 4575 HA GLU A 297 80.520 56.340 16.220 1.00 0.00 H +ATOM 4576 CB GLU A 297 82.560 56.900 16.530 1.00 0.00 C +ATOM 4577 HB3 GLU A 297 83.110 57.800 16.720 1.00 0.00 H +ATOM 4578 HB2 GLU A 297 82.830 56.140 17.250 1.00 0.00 H +ATOM 4579 CG GLU A 297 82.910 56.400 15.130 1.00 0.00 C +ATOM 4580 HG3 GLU A 297 82.410 55.470 14.960 1.00 0.00 H +ATOM 4581 HG2 GLU A 297 82.550 57.100 14.420 1.00 0.00 H +ATOM 4582 CD GLU A 297 84.400 56.180 14.900 1.00 0.00 C +ATOM 4583 OE1 GLU A 297 85.010 56.950 14.130 1.00 0.00 O +ATOM 4584 OE2 GLU A 297 84.940 55.170 15.400 1.00 0.00 O +ATOM 4585 C GLU A 297 80.630 57.340 18.090 1.00 0.00 C +ATOM 4586 O GLU A 297 80.440 56.350 18.790 1.00 0.00 O +ATOM 4587 N VAL A 298 80.560 58.580 18.580 1.00 0.00 N +ATOM 4588 H VAL A 298 80.880 59.330 17.980 1.00 0.00 H +ATOM 4589 CA VAL A 298 80.060 59.030 19.860 1.00 0.00 C +ATOM 4590 HA VAL A 298 79.850 58.150 20.470 1.00 0.00 H +ATOM 4591 CB VAL A 298 81.060 59.900 20.620 1.00 0.00 C +ATOM 4592 HB VAL A 298 80.870 60.940 20.370 1.00 0.00 H +ATOM 4593 CG1 VAL A 298 80.780 59.690 22.100 1.00 0.00 C +ATOM 4594 HG11 VAL A 298 79.760 60.000 22.330 1.00 0.00 H +ATOM 4595 HG12 VAL A 298 80.900 58.630 22.350 1.00 0.00 H +ATOM 4596 HG13 VAL A 298 81.480 60.280 22.690 1.00 0.00 H +ATOM 4597 CG2 VAL A 298 82.530 59.590 20.310 1.00 0.00 C +ATOM 4598 HG21 VAL A 298 82.700 58.520 20.420 1.00 0.00 H +ATOM 4599 HG22 VAL A 298 82.760 59.890 19.290 1.00 0.00 H +ATOM 4600 HG23 VAL A 298 83.170 60.140 21.000 1.00 0.00 H +ATOM 4601 C VAL A 298 78.760 59.790 19.650 1.00 0.00 C +ATOM 4602 O VAL A 298 78.640 60.690 18.820 1.00 0.00 O +ATOM 4603 N GLU A 299 77.690 59.400 20.360 1.00 0.00 N +ATOM 4604 H GLU A 299 77.720 58.550 20.900 1.00 0.00 H +ATOM 4605 CA GLU A 299 76.470 60.180 20.360 1.00 0.00 C +ATOM 4606 HA GLU A 299 76.690 61.150 19.920 1.00 0.00 H +ATOM 4607 CB GLU A 299 75.430 59.490 19.490 1.00 0.00 C +ATOM 4608 HB3 GLU A 299 74.640 60.200 19.230 1.00 0.00 H +ATOM 4609 HB2 GLU A 299 75.900 59.120 18.580 1.00 0.00 H +ATOM 4610 CG GLU A 299 74.830 58.310 20.260 1.00 0.00 C +ATOM 4611 HG3 GLU A 299 75.620 57.620 20.500 1.00 0.00 H +ATOM 4612 HG2 GLU A 299 74.410 58.680 21.180 1.00 0.00 H +ATOM 4613 CD GLU A 299 73.750 57.590 19.480 1.00 0.00 C +ATOM 4614 OE1 GLU A 299 74.010 56.870 18.490 1.00 0.00 O +ATOM 4615 OE2 GLU A 299 72.560 57.900 19.690 1.00 0.00 O +ATOM 4616 C GLU A 299 75.990 60.420 21.790 1.00 0.00 C +ATOM 4617 O GLU A 299 76.320 59.700 22.730 1.00 0.00 O +ATOM 4618 N ARG A 300 75.200 61.480 21.960 1.00 0.00 N +ATOM 4619 H ARG A 300 74.990 62.070 21.170 1.00 0.00 H +ATOM 4620 CA ARG A 300 74.610 61.840 23.230 1.00 0.00 C +ATOM 4621 HA ARG A 300 75.400 62.060 23.950 1.00 0.00 H +ATOM 4622 CB ARG A 300 73.830 63.120 22.930 1.00 0.00 C +ATOM 4623 HB3 ARG A 300 74.510 63.840 22.730 1.00 0.00 H +ATOM 4624 HB2 ARG A 300 73.240 62.920 22.130 1.00 0.00 H +ATOM 4625 CG ARG A 300 72.910 63.660 24.020 1.00 0.00 C +ATOM 4626 HG3 ARG A 300 72.100 62.950 24.220 1.00 0.00 H +ATOM 4627 HG2 ARG A 300 73.490 63.820 24.950 1.00 0.00 H +ATOM 4628 CD ARG A 300 72.330 64.990 23.540 1.00 0.00 C +ATOM 4629 HD3 ARG A 300 73.000 65.800 23.820 1.00 0.00 H +ATOM 4630 HD2 ARG A 300 72.260 64.980 22.450 1.00 0.00 H +ATOM 4631 NE ARG A 300 71.010 65.230 24.120 1.00 0.00 N +ATOM 4632 HE ARG A 300 70.660 64.490 24.720 1.00 0.00 H +ATOM 4633 CZ ARG A 300 70.220 66.300 23.960 1.00 0.00 C +ATOM 4634 NH1 ARG A 300 70.610 67.230 23.070 1.00 0.00 N +ATOM 4635 HH11 ARG A 300 71.470 67.100 22.550 1.00 0.00 H +ATOM 4636 HH12 ARG A 300 70.040 68.050 22.920 1.00 0.00 H +ATOM 4637 NH2 ARG A 300 69.050 66.480 24.570 1.00 0.00 N +ATOM 4638 HH21 ARG A 300 68.700 65.780 25.210 1.00 0.00 H +ATOM 4639 HH22 ARG A 300 68.510 67.320 24.390 1.00 0.00 H +ATOM 4640 C ARG A 300 73.710 60.740 23.770 1.00 0.00 C +ATOM 4641 O ARG A 300 73.020 60.150 22.940 1.00 0.00 O +ATOM 4642 N GLY A 301 73.760 60.560 25.090 1.00 0.00 N +ATOM 4643 H GLY A 301 74.360 61.160 25.640 1.00 0.00 H +ATOM 4644 CA GLY A 301 73.010 59.560 25.830 1.00 0.00 C +ATOM 4645 HA3 GLY A 301 72.760 59.960 26.780 1.00 0.00 H +ATOM 4646 HA2 GLY A 301 72.120 59.350 25.290 1.00 0.00 H +ATOM 4647 C GLY A 301 73.770 58.260 26.040 1.00 0.00 C +ATOM 4648 O GLY A 301 73.280 57.300 26.620 1.00 0.00 O +ATOM 4649 N GLN A 302 74.960 58.050 25.470 1.00 0.00 N +ATOM 4650 H GLN A 302 75.210 58.590 24.660 1.00 0.00 H +ATOM 4651 CA GLN A 302 75.950 57.090 25.920 1.00 0.00 C +ATOM 4652 HA GLN A 302 75.450 56.140 26.080 1.00 0.00 H +ATOM 4653 CB GLN A 302 76.980 56.890 24.810 1.00 0.00 C +ATOM 4654 HB3 GLN A 302 77.400 57.840 24.550 1.00 0.00 H +ATOM 4655 HB2 GLN A 302 77.750 56.240 25.160 1.00 0.00 H +ATOM 4656 CG GLN A 302 76.340 56.280 23.570 1.00 0.00 C +ATOM 4657 HG3 GLN A 302 75.880 55.380 23.850 1.00 0.00 H +ATOM 4658 HG2 GLN A 302 75.600 56.940 23.220 1.00 0.00 H +ATOM 4659 CD GLN A 302 77.290 55.990 22.420 1.00 0.00 C +ATOM 4660 OE1 GLN A 302 77.830 56.910 21.820 1.00 0.00 O +ATOM 4661 NE2 GLN A 302 77.630 54.740 22.090 1.00 0.00 N +ATOM 4662 HE21 GLN A 302 77.250 53.960 22.610 1.00 0.00 H +ATOM 4663 HE22 GLN A 302 78.270 54.570 21.330 1.00 0.00 H +ATOM 4664 C GLN A 302 76.600 57.490 27.240 1.00 0.00 C +ATOM 4665 O GLN A 302 76.510 58.660 27.600 1.00 0.00 O +ATOM 4666 N VAL A 303 77.380 56.540 27.780 1.00 0.00 N +ATOM 4667 H VAL A 303 77.390 55.610 27.380 1.00 0.00 H +ATOM 4668 CA VAL A 303 78.210 56.800 28.940 1.00 0.00 C +ATOM 4669 HA VAL A 303 78.160 57.860 29.160 1.00 0.00 H +ATOM 4670 CB VAL A 303 77.700 56.030 30.150 1.00 0.00 C +ATOM 4671 HB VAL A 303 78.300 56.360 31.000 1.00 0.00 H +ATOM 4672 CG1 VAL A 303 76.240 56.250 30.550 1.00 0.00 C +ATOM 4673 HG11 VAL A 303 76.090 55.920 31.580 1.00 0.00 H +ATOM 4674 HG12 VAL A 303 76.000 57.310 30.470 1.00 0.00 H +ATOM 4675 HG13 VAL A 303 75.590 55.670 29.890 1.00 0.00 H +ATOM 4676 CG2 VAL A 303 77.970 54.530 30.000 1.00 0.00 C +ATOM 4677 HG21 VAL A 303 77.430 53.990 30.770 1.00 0.00 H +ATOM 4678 HG22 VAL A 303 77.630 54.200 29.020 1.00 0.00 H +ATOM 4679 HG23 VAL A 303 79.040 54.350 30.100 1.00 0.00 H +ATOM 4680 C VAL A 303 79.650 56.430 28.620 1.00 0.00 C +ATOM 4681 O VAL A 303 79.920 55.390 28.040 1.00 0.00 O +ATOM 4682 N LEU A 304 80.590 57.270 29.060 1.00 0.00 N +ATOM 4683 H LEU A 304 80.300 58.160 29.430 1.00 0.00 H +ATOM 4684 CA LEU A 304 82.020 57.030 29.070 1.00 0.00 C +ATOM 4685 HA LEU A 304 82.260 56.320 28.270 1.00 0.00 H +ATOM 4686 CB LEU A 304 82.910 58.260 28.900 1.00 0.00 C +ATOM 4687 HB3 LEU A 304 82.830 58.880 29.780 1.00 0.00 H +ATOM 4688 HB2 LEU A 304 83.930 57.940 28.770 1.00 0.00 H +ATOM 4689 CG LEU A 304 82.480 59.060 27.680 1.00 0.00 C +ATOM 4690 HG LEU A 304 81.440 59.360 27.800 1.00 0.00 H +ATOM 4691 CD1 LEU A 304 83.350 60.320 27.590 1.00 0.00 C +ATOM 4692 HD11 LEU A 304 82.910 61.010 26.870 1.00 0.00 H +ATOM 4693 HD12 LEU A 304 83.400 60.790 28.570 1.00 0.00 H +ATOM 4694 HD13 LEU A 304 84.350 60.050 27.270 1.00 0.00 H +ATOM 4695 CD2 LEU A 304 82.620 58.290 26.370 1.00 0.00 C +ATOM 4696 HD21 LEU A 304 82.180 58.870 25.560 1.00 0.00 H +ATOM 4697 HD22 LEU A 304 83.680 58.110 26.160 1.00 0.00 H +ATOM 4698 HD23 LEU A 304 82.110 57.330 26.460 1.00 0.00 H +ATOM 4699 C LEU A 304 82.240 56.320 30.400 1.00 0.00 C +ATOM 4700 O LEU A 304 81.840 56.880 31.430 1.00 0.00 O +ATOM 4701 N ALA A 305 82.930 55.180 30.370 1.00 0.00 N +ATOM 4702 H ALA A 305 83.270 54.790 29.500 1.00 0.00 H +ATOM 4703 CA ALA A 305 83.190 54.500 31.620 1.00 0.00 C +ATOM 4704 HA ALA A 305 83.240 55.290 32.380 1.00 0.00 H +ATOM 4705 CB ALA A 305 82.000 53.630 32.020 1.00 0.00 C +ATOM 4706 HB1 ALA A 305 81.080 54.220 31.980 1.00 0.00 H +ATOM 4707 HB2 ALA A 305 81.920 52.790 31.340 1.00 0.00 H +ATOM 4708 HB3 ALA A 305 82.140 53.260 33.040 1.00 0.00 H +ATOM 4709 C ALA A 305 84.500 53.750 31.730 1.00 0.00 C +ATOM 4710 O ALA A 305 85.260 53.660 30.770 1.00 0.00 O +ATOM 4711 N LYS A 306 84.880 53.270 32.920 1.00 0.00 N +ATOM 4712 H LYS A 306 84.370 53.540 33.750 1.00 0.00 H +ATOM 4713 CA LYS A 306 86.000 52.360 33.090 1.00 0.00 C +ATOM 4714 HA LYS A 306 86.860 52.890 32.680 1.00 0.00 H +ATOM 4715 CB LYS A 306 86.320 52.100 34.550 1.00 0.00 C +ATOM 4716 HB3 LYS A 306 86.450 53.030 35.040 1.00 0.00 H +ATOM 4717 HB2 LYS A 306 85.510 51.570 34.990 1.00 0.00 H +ATOM 4718 CG LYS A 306 87.600 51.280 34.730 1.00 0.00 C +ATOM 4719 HG3 LYS A 306 87.450 50.290 34.320 1.00 0.00 H +ATOM 4720 HG2 LYS A 306 88.420 51.770 34.220 1.00 0.00 H +ATOM 4721 CD LYS A 306 87.920 51.170 36.220 1.00 0.00 C +ATOM 4722 HD3 LYS A 306 88.180 52.170 36.640 1.00 0.00 H +ATOM 4723 HD2 LYS A 306 87.050 50.760 36.780 1.00 0.00 H +ATOM 4724 CE LYS A 306 89.120 50.220 36.320 1.00 0.00 C +ATOM 4725 HE3 LYS A 306 88.970 49.430 35.650 1.00 0.00 H +ATOM 4726 HE2 LYS A 306 89.980 50.750 36.030 1.00 0.00 H +ATOM 4727 NZ LYS A 306 89.350 49.660 37.660 1.00 0.00 N +ATOM 4728 HZ1 LYS A 306 90.270 49.240 37.700 1.00 0.00 H +ATOM 4729 HZ2 LYS A 306 89.290 50.400 38.350 1.00 0.00 H +ATOM 4730 HZ3 LYS A 306 88.650 48.960 37.860 1.00 0.00 H +ATOM 4731 C LYS A 306 85.820 51.130 32.210 1.00 0.00 C +ATOM 4732 O LYS A 306 84.710 50.590 32.250 1.00 0.00 O +ATOM 4733 N PRO A 307 86.810 50.620 31.480 1.00 0.00 N +ATOM 4734 CD PRO A 307 87.930 51.390 30.980 1.00 0.00 C +ATOM 4735 HD3 PRO A 307 87.620 52.450 30.780 1.00 0.00 H +ATOM 4736 HD2 PRO A 307 88.760 51.410 31.730 1.00 0.00 H +ATOM 4737 CG PRO A 307 88.380 50.720 29.690 1.00 0.00 C +ATOM 4738 HG3 PRO A 307 87.900 51.200 28.790 1.00 0.00 H +ATOM 4739 HG2 PRO A 307 89.500 50.790 29.560 1.00 0.00 H +ATOM 4740 CB PRO A 307 87.950 49.260 29.830 1.00 0.00 C +ATOM 4741 HB3 PRO A 307 87.700 48.780 28.810 1.00 0.00 H +ATOM 4742 HB2 PRO A 307 88.770 48.610 30.310 1.00 0.00 H +ATOM 4743 CA PRO A 307 86.720 49.390 30.720 1.00 0.00 C +ATOM 4744 HA PRO A 307 85.880 49.530 30.040 1.00 0.00 H +ATOM 4745 C PRO A 307 86.330 48.210 31.610 1.00 0.00 C +ATOM 4746 O PRO A 307 86.920 48.030 32.670 1.00 0.00 O +ATOM 4747 N GLY A 308 85.320 47.530 31.070 1.00 0.00 N +ATOM 4748 H GLY A 308 84.950 47.850 30.190 1.00 0.00 H +ATOM 4749 CA GLY A 308 84.660 46.360 31.620 1.00 0.00 C +ATOM 4750 HA3 GLY A 308 83.980 45.960 30.880 1.00 0.00 H +ATOM 4751 HA2 GLY A 308 85.400 45.620 31.850 1.00 0.00 H +ATOM 4752 C GLY A 308 83.880 46.700 32.880 1.00 0.00 C +ATOM 4753 O GLY A 308 83.510 45.670 33.440 1.00 0.00 O +ATOM 4754 N SER A 309 83.660 47.930 33.340 1.00 0.00 N +ATOM 4755 H SER A 309 84.080 48.720 32.860 1.00 0.00 H +ATOM 4756 CA SER A 309 82.850 48.210 34.510 1.00 0.00 C +ATOM 4757 HA SER A 309 83.070 47.410 35.210 1.00 0.00 H +ATOM 4758 CB SER A 309 83.260 49.500 35.210 1.00 0.00 C +ATOM 4759 HB3 SER A 309 82.850 49.510 36.220 1.00 0.00 H +ATOM 4760 HB2 SER A 309 84.340 49.560 35.250 1.00 0.00 H +ATOM 4761 OG SER A 309 82.760 50.610 34.490 1.00 0.00 O +ATOM 4762 HG SER A 309 83.210 50.650 33.640 1.00 0.00 H +ATOM 4763 C SER A 309 81.350 48.120 34.240 1.00 0.00 C +ATOM 4764 O SER A 309 80.690 47.640 35.150 1.00 0.00 O +ATOM 4765 N ILE A 310 80.790 48.590 33.120 1.00 0.00 N +ATOM 4766 H ILE A 310 81.370 48.910 32.360 1.00 0.00 H +ATOM 4767 CA ILE A 310 79.350 48.660 32.930 1.00 0.00 C +ATOM 4768 HA ILE A 310 78.890 48.220 33.810 1.00 0.00 H +ATOM 4769 CB ILE A 310 78.780 50.060 32.760 1.00 0.00 C +ATOM 4770 HB ILE A 310 79.320 50.600 31.990 1.00 0.00 H +ATOM 4771 CG2 ILE A 310 77.290 50.020 32.420 1.00 0.00 C +ATOM 4772 HG21 ILE A 310 76.750 49.520 33.210 1.00 0.00 H +ATOM 4773 HG22 ILE A 310 76.910 51.030 32.300 1.00 0.00 H +ATOM 4774 HG23 ILE A 310 77.150 49.470 31.480 1.00 0.00 H +ATOM 4775 CG1 ILE A 310 78.900 50.810 34.090 1.00 0.00 C +ATOM 4776 HG13 ILE A 310 78.070 50.540 34.710 1.00 0.00 H +ATOM 4777 HG12 ILE A 310 79.820 50.510 34.560 1.00 0.00 H +ATOM 4778 CD1 ILE A 310 78.910 52.320 33.900 1.00 0.00 C +ATOM 4779 HD11 ILE A 310 79.660 52.580 33.150 1.00 0.00 H +ATOM 4780 HD12 ILE A 310 77.930 52.650 33.560 1.00 0.00 H +ATOM 4781 HD13 ILE A 310 79.160 52.800 34.840 1.00 0.00 H +ATOM 4782 C ILE A 310 78.920 47.830 31.730 1.00 0.00 C +ATOM 4783 O ILE A 310 79.210 48.180 30.590 1.00 0.00 O +ATOM 4784 N THR A 311 78.170 46.740 31.960 1.00 0.00 N +ATOM 4785 H THR A 311 78.170 46.340 32.880 1.00 0.00 H +ATOM 4786 CA THR A 311 77.350 46.100 30.960 1.00 0.00 C +ATOM 4787 HA THR A 311 77.890 46.160 30.020 1.00 0.00 H +ATOM 4788 CB THR A 311 77.150 44.610 31.240 1.00 0.00 C +ATOM 4789 HB THR A 311 76.550 44.460 32.130 1.00 0.00 H +ATOM 4790 CG2 THR A 311 76.540 43.900 30.040 1.00 0.00 C +ATOM 4791 HG21 THR A 311 75.520 44.230 29.900 1.00 0.00 H +ATOM 4792 HG22 THR A 311 77.130 44.130 29.140 1.00 0.00 H +ATOM 4793 HG23 THR A 311 76.560 42.820 30.200 1.00 0.00 H +ATOM 4794 OG1 THR A 311 78.440 44.060 31.410 1.00 0.00 O +ATOM 4795 HG1 THR A 311 78.350 43.170 31.740 1.00 0.00 H +ATOM 4796 C THR A 311 76.040 46.850 30.750 1.00 0.00 C +ATOM 4797 O THR A 311 75.310 46.930 31.740 1.00 0.00 O +ATOM 4798 N PRO A 312 75.670 47.340 29.560 1.00 0.00 N +ATOM 4799 CD PRO A 312 76.410 47.230 28.320 1.00 0.00 C +ATOM 4800 HD3 PRO A 312 77.430 47.670 28.440 1.00 0.00 H +ATOM 4801 HD2 PRO A 312 76.530 46.160 28.030 1.00 0.00 H +ATOM 4802 CG PRO A 312 75.620 47.990 27.270 1.00 0.00 C +ATOM 4803 HG3 PRO A 312 76.280 48.710 26.690 1.00 0.00 H +ATOM 4804 HG2 PRO A 312 75.160 47.280 26.510 1.00 0.00 H +ATOM 4805 CB PRO A 312 74.550 48.730 28.060 1.00 0.00 C +ATOM 4806 HB3 PRO A 312 74.870 49.780 28.260 1.00 0.00 H +ATOM 4807 HB2 PRO A 312 73.590 48.750 27.500 1.00 0.00 H +ATOM 4808 CA PRO A 312 74.380 47.970 29.380 1.00 0.00 C +ATOM 4809 HA PRO A 312 74.180 48.660 30.190 1.00 0.00 H +ATOM 4810 C PRO A 312 73.260 46.950 29.270 1.00 0.00 C +ATOM 4811 O PRO A 312 73.500 45.840 28.790 1.00 0.00 O +ATOM 4812 N HIS A 313 72.050 47.350 29.650 1.00 0.00 N +ATOM 4813 H HIS A 313 71.930 48.280 30.010 1.00 0.00 H +ATOM 4814 CA HIS A 313 70.850 46.520 29.590 1.00 0.00 C +ATOM 4815 HA HIS A 313 71.170 45.530 29.270 1.00 0.00 H +ATOM 4816 CB HIS A 313 70.250 46.360 30.990 1.00 0.00 C +ATOM 4817 HB3 HIS A 313 69.950 47.300 31.310 1.00 0.00 H +ATOM 4818 HB2 HIS A 313 69.390 45.780 30.900 1.00 0.00 H +ATOM 4819 CG HIS A 313 71.120 45.760 32.050 1.00 0.00 C +ATOM 4820 ND1 HIS A 313 71.750 44.540 31.880 1.00 0.00 N +ATOM 4821 HD1 HIS A 313 71.560 43.870 31.150 1.00 0.00 H +ATOM 4822 CE1 HIS A 313 72.670 44.400 32.850 1.00 0.00 C +ATOM 4823 HE1 HIS A 313 73.300 43.530 32.950 1.00 0.00 H +ATOM 4824 NE2 HIS A 313 72.730 45.450 33.670 1.00 0.00 N +ATOM 4825 CD2 HIS A 313 71.760 46.300 33.150 1.00 0.00 C +ATOM 4826 HD2 HIS A 313 71.530 47.270 33.550 1.00 0.00 H +ATOM 4827 C HIS A 313 69.840 47.010 28.560 1.00 0.00 C +ATOM 4828 O HIS A 313 69.870 48.150 28.120 1.00 0.00 O +ATOM 4829 N THR A 314 68.910 46.150 28.130 1.00 0.00 N +ATOM 4830 H THR A 314 69.010 45.170 28.350 1.00 0.00 H +ATOM 4831 CA THR A 314 67.760 46.540 27.340 1.00 0.00 C +ATOM 4832 HA THR A 314 67.860 47.600 27.110 1.00 0.00 H +ATOM 4833 CB THR A 314 67.640 45.790 26.010 1.00 0.00 C +ATOM 4834 HB THR A 314 66.730 46.150 25.530 1.00 0.00 H +ATOM 4835 CG2 THR A 314 68.760 45.920 24.990 1.00 0.00 C +ATOM 4836 HG21 THR A 314 68.600 45.220 24.180 1.00 0.00 H +ATOM 4837 HG22 THR A 314 68.780 46.940 24.600 1.00 0.00 H +ATOM 4838 HG23 THR A 314 69.720 45.700 25.470 1.00 0.00 H +ATOM 4839 OG1 THR A 314 67.440 44.420 26.280 1.00 0.00 O +ATOM 4840 HG1 THR A 314 67.330 44.310 27.220 1.00 0.00 H +ATOM 4841 C THR A 314 66.400 46.350 28.000 1.00 0.00 C +ATOM 4842 O THR A 314 65.460 47.130 27.820 1.00 0.00 O +ATOM 4843 N LYS A 315 66.160 45.250 28.720 1.00 0.00 N +ATOM 4844 H LYS A 315 66.930 44.610 28.870 1.00 0.00 H +ATOM 4845 CA LYS A 315 64.890 44.860 29.300 1.00 0.00 C +ATOM 4846 HA LYS A 315 64.120 45.550 28.950 1.00 0.00 H +ATOM 4847 CB LYS A 315 64.560 43.470 28.770 1.00 0.00 C +ATOM 4848 HB3 LYS A 315 64.660 43.510 27.780 1.00 0.00 H +ATOM 4849 HB2 LYS A 315 65.220 42.840 29.190 1.00 0.00 H +ATOM 4850 CG LYS A 315 63.170 42.900 29.050 1.00 0.00 C +ATOM 4851 HG3 LYS A 315 62.920 43.090 30.060 1.00 0.00 H +ATOM 4852 HG2 LYS A 315 62.480 43.370 28.400 1.00 0.00 H +ATOM 4853 CD LYS A 315 63.110 41.390 28.810 1.00 0.00 C +ATOM 4854 HD3 LYS A 315 63.730 41.140 27.970 1.00 0.00 H +ATOM 4855 HD2 LYS A 315 63.460 40.880 29.690 1.00 0.00 H +ATOM 4856 CE LYS A 315 61.680 40.940 28.530 1.00 0.00 C +ATOM 4857 HE3 LYS A 315 61.030 41.090 29.430 1.00 0.00 H +ATOM 4858 HE2 LYS A 315 61.230 41.570 27.710 1.00 0.00 H +ATOM 4859 NZ LYS A 315 61.710 39.530 28.130 1.00 0.00 N +ATOM 4860 HZ1 LYS A 315 60.760 39.170 28.070 1.00 0.00 H +ATOM 4861 HZ2 LYS A 315 62.170 39.430 27.240 1.00 0.00 H +ATOM 4862 HZ3 LYS A 315 62.220 39.000 28.830 1.00 0.00 H +ATOM 4863 C LYS A 315 64.970 44.960 30.820 1.00 0.00 C +ATOM 4864 O LYS A 315 65.980 44.530 31.370 1.00 0.00 O +ATOM 4865 N PHE A 316 63.930 45.470 31.480 1.00 0.00 N +ATOM 4866 H PHE A 316 63.080 45.710 30.990 1.00 0.00 H +ATOM 4867 CA PHE A 316 63.950 45.710 32.910 1.00 0.00 C +ATOM 4868 HA PHE A 316 64.480 44.910 33.420 1.00 0.00 H +ATOM 4869 CB PHE A 316 64.710 47.030 33.070 1.00 0.00 C +ATOM 4870 HB3 PHE A 316 64.800 47.230 34.090 1.00 0.00 H +ATOM 4871 HB2 PHE A 316 65.680 46.880 32.730 1.00 0.00 H +ATOM 4872 CG PHE A 316 64.170 48.270 32.400 1.00 0.00 C +ATOM 4873 CD1 PHE A 316 64.250 48.480 31.020 1.00 0.00 C +ATOM 4874 HD1 PHE A 316 64.670 47.720 30.380 1.00 0.00 H +ATOM 4875 CE1 PHE A 316 63.790 49.680 30.470 1.00 0.00 C +ATOM 4876 HE1 PHE A 316 63.890 49.840 29.400 1.00 0.00 H +ATOM 4877 CZ PHE A 316 63.220 50.690 31.250 1.00 0.00 C +ATOM 4878 HZ PHE A 316 62.850 51.600 30.800 1.00 0.00 H +ATOM 4879 CE2 PHE A 316 63.130 50.480 32.630 1.00 0.00 C +ATOM 4880 HE2 PHE A 316 62.730 51.250 33.270 1.00 0.00 H +ATOM 4881 CD2 PHE A 316 63.580 49.270 33.180 1.00 0.00 C +ATOM 4882 HD2 PHE A 316 63.460 49.100 34.240 1.00 0.00 H +ATOM 4883 C PHE A 316 62.540 45.850 33.460 1.00 0.00 C +ATOM 4884 O PHE A 316 61.580 46.000 32.710 1.00 0.00 O +ATOM 4885 N GLU A 317 62.340 45.660 34.760 1.00 0.00 N +ATOM 4886 H GLU A 317 63.100 45.330 35.340 1.00 0.00 H +ATOM 4887 CA GLU A 317 61.070 45.920 35.420 1.00 0.00 C +ATOM 4888 HA GLU A 317 60.260 45.840 34.700 1.00 0.00 H +ATOM 4889 CB GLU A 317 60.940 44.850 36.500 1.00 0.00 C +ATOM 4890 HB3 GLU A 317 61.230 43.880 36.090 1.00 0.00 H +ATOM 4891 HB2 GLU A 317 61.590 45.100 37.340 1.00 0.00 H +ATOM 4892 CG GLU A 317 59.480 44.800 36.970 1.00 0.00 C +ATOM 4893 HG3 GLU A 317 59.280 45.610 37.710 1.00 0.00 H +ATOM 4894 HG2 GLU A 317 58.790 44.960 36.110 1.00 0.00 H +ATOM 4895 CD GLU A 317 59.230 43.440 37.600 1.00 0.00 C +ATOM 4896 OE1 GLU A 317 58.480 42.580 37.080 1.00 0.00 O +ATOM 4897 OE2 GLU A 317 59.640 43.240 38.770 1.00 0.00 O +ATOM 4898 C GLU A 317 61.130 47.330 35.990 1.00 0.00 C +ATOM 4899 O GLU A 317 62.210 47.870 36.200 1.00 0.00 O +ATOM 4900 N ALA A 318 59.980 47.930 36.290 1.00 0.00 N +ATOM 4901 H ALA A 318 59.090 47.450 36.160 1.00 0.00 H +ATOM 4902 CA ALA A 318 59.980 49.280 36.830 1.00 0.00 C +ATOM 4903 HA ALA A 318 60.720 49.330 37.630 1.00 0.00 H +ATOM 4904 CB ALA A 318 60.380 50.280 35.740 1.00 0.00 C +ATOM 4905 HB1 ALA A 318 59.730 50.150 34.880 1.00 0.00 H +ATOM 4906 HB2 ALA A 318 60.280 51.290 36.130 1.00 0.00 H +ATOM 4907 HB3 ALA A 318 61.410 50.100 35.450 1.00 0.00 H +ATOM 4908 C ALA A 318 58.630 49.710 37.380 1.00 0.00 C +ATOM 4909 O ALA A 318 57.530 49.320 36.990 1.00 0.00 O +ATOM 4910 N SER A 319 58.770 50.290 38.570 1.00 0.00 N +ATOM 4911 H SER A 319 59.680 50.290 39.000 1.00 0.00 H +ATOM 4912 CA SER A 319 57.700 50.940 39.310 1.00 0.00 C +ATOM 4913 HA SER A 319 56.780 50.370 39.180 1.00 0.00 H +ATOM 4914 CB SER A 319 57.970 51.110 40.800 1.00 0.00 C +ATOM 4915 HB3 SER A 319 58.200 50.130 41.260 1.00 0.00 H +ATOM 4916 HB2 SER A 319 58.820 51.790 40.960 1.00 0.00 H +ATOM 4917 OG SER A 319 56.800 51.650 41.390 1.00 0.00 O +ATOM 4918 HG SER A 319 57.040 52.020 42.250 1.00 0.00 H +ATOM 4919 C SER A 319 57.540 52.290 38.640 1.00 0.00 C +ATOM 4920 O SER A 319 58.510 53.030 38.470 1.00 0.00 O +ATOM 4921 N VAL A 320 56.330 52.490 38.120 1.00 0.00 N +ATOM 4922 H VAL A 320 55.620 51.780 38.260 1.00 0.00 H +ATOM 4923 CA VAL A 320 55.940 53.650 37.350 1.00 0.00 C +ATOM 4924 HA VAL A 320 56.730 54.400 37.460 1.00 0.00 H +ATOM 4925 CB VAL A 320 55.840 53.310 35.870 1.00 0.00 C +ATOM 4926 HB VAL A 320 55.150 52.470 35.790 1.00 0.00 H +ATOM 4927 CG1 VAL A 320 55.220 54.460 35.080 1.00 0.00 C +ATOM 4928 HG11 VAL A 320 55.240 54.220 34.010 1.00 0.00 H +ATOM 4929 HG12 VAL A 320 54.200 54.610 35.400 1.00 0.00 H +ATOM 4930 HG13 VAL A 320 55.800 55.370 35.250 1.00 0.00 H +ATOM 4931 CG2 VAL A 320 57.160 52.830 35.270 1.00 0.00 C +ATOM 4932 HG21 VAL A 320 57.110 52.890 34.180 1.00 0.00 H +ATOM 4933 HG22 VAL A 320 57.970 53.460 35.630 1.00 0.00 H +ATOM 4934 HG23 VAL A 320 57.350 51.800 35.570 1.00 0.00 H +ATOM 4935 C VAL A 320 54.650 54.280 37.860 1.00 0.00 C +ATOM 4936 O VAL A 320 53.660 53.580 38.040 1.00 0.00 O +ATOM 4937 N TYR A 321 54.670 55.610 38.010 1.00 0.00 N +ATOM 4938 H TYR A 321 55.570 56.060 38.030 1.00 0.00 H +ATOM 4939 CA TYR A 321 53.530 56.500 38.140 1.00 0.00 C +ATOM 4940 HA TYR A 321 52.660 55.980 38.520 1.00 0.00 H +ATOM 4941 CB TYR A 321 53.930 57.680 39.020 1.00 0.00 C +ATOM 4942 HB3 TYR A 321 54.130 57.330 40.070 1.00 0.00 H +ATOM 4943 HB2 TYR A 321 54.920 58.100 38.700 1.00 0.00 H +ATOM 4944 CG TYR A 321 52.870 58.750 39.020 1.00 0.00 C +ATOM 4945 CD1 TYR A 321 51.740 58.370 39.750 1.00 0.00 C +ATOM 4946 HD1 TYR A 321 51.700 57.400 40.230 1.00 0.00 H +ATOM 4947 CE1 TYR A 321 50.650 59.250 39.860 1.00 0.00 C +ATOM 4948 HE1 TYR A 321 49.770 58.940 40.400 1.00 0.00 H +ATOM 4949 CZ TYR A 321 50.700 60.520 39.270 1.00 0.00 C +ATOM 4950 OH TYR A 321 49.590 61.300 39.230 1.00 0.00 O +ATOM 4951 HH TYR A 321 49.700 62.090 38.680 1.00 0.00 H +ATOM 4952 CE2 TYR A 321 51.900 60.930 38.660 1.00 0.00 C +ATOM 4953 HE2 TYR A 321 51.990 61.940 38.270 1.00 0.00 H +ATOM 4954 CD2 TYR A 321 52.990 60.060 38.540 1.00 0.00 C +ATOM 4955 HD2 TYR A 321 53.910 60.390 38.080 1.00 0.00 H +ATOM 4956 C TYR A 321 53.310 57.010 36.720 1.00 0.00 C +ATOM 4957 O TYR A 321 54.290 57.430 36.100 1.00 0.00 O +ATOM 4958 N VAL A 322 52.020 57.040 36.370 1.00 0.00 N +ATOM 4959 H VAL A 322 51.340 56.550 36.930 1.00 0.00 H +ATOM 4960 CA VAL A 322 51.540 57.750 35.200 1.00 0.00 C +ATOM 4961 HA VAL A 322 52.360 57.930 34.510 1.00 0.00 H +ATOM 4962 CB VAL A 322 50.460 56.910 34.520 1.00 0.00 C +ATOM 4963 HB VAL A 322 49.620 56.830 35.220 1.00 0.00 H +ATOM 4964 CG1 VAL A 322 49.920 57.510 33.230 1.00 0.00 C +ATOM 4965 HG11 VAL A 322 49.000 57.000 32.940 1.00 0.00 H +ATOM 4966 HG12 VAL A 322 49.710 58.570 33.390 1.00 0.00 H +ATOM 4967 HG13 VAL A 322 50.660 57.400 32.440 1.00 0.00 H +ATOM 4968 CG2 VAL A 322 50.910 55.480 34.210 1.00 0.00 C +ATOM 4969 HG21 VAL A 322 50.070 54.910 33.810 1.00 0.00 H +ATOM 4970 HG22 VAL A 322 51.710 55.510 33.460 1.00 0.00 H +ATOM 4971 HG23 VAL A 322 51.280 55.010 35.120 1.00 0.00 H +ATOM 4972 C VAL A 322 50.870 59.060 35.580 1.00 0.00 C +ATOM 4973 O VAL A 322 50.120 59.220 36.540 1.00 0.00 O +ATOM 4974 N LEU A 323 51.240 60.140 34.890 1.00 0.00 N +ATOM 4975 H LEU A 323 51.890 60.030 34.120 1.00 0.00 H +ATOM 4976 CA LEU A 323 50.790 61.500 35.140 1.00 0.00 C +ATOM 4977 HA LEU A 323 50.850 61.700 36.210 1.00 0.00 H +ATOM 4978 CB LEU A 323 51.690 62.490 34.400 1.00 0.00 C +ATOM 4979 HB3 LEU A 323 51.980 62.050 33.470 1.00 0.00 H +ATOM 4980 HB2 LEU A 323 51.140 63.380 34.230 1.00 0.00 H +ATOM 4981 CG LEU A 323 52.950 62.830 35.190 1.00 0.00 C +ATOM 4982 HG LEU A 323 52.690 63.030 36.230 1.00 0.00 H +ATOM 4983 CD1 LEU A 323 54.100 61.840 35.110 1.00 0.00 C +ATOM 4984 HD11 LEU A 323 54.250 61.540 34.080 1.00 0.00 H +ATOM 4985 HD12 LEU A 323 55.010 62.310 35.490 1.00 0.00 H +ATOM 4986 HD13 LEU A 323 53.870 60.960 35.720 1.00 0.00 H +ATOM 4987 CD2 LEU A 323 53.480 64.100 34.540 1.00 0.00 C +ATOM 4988 HD21 LEU A 323 54.480 64.310 34.920 1.00 0.00 H +ATOM 4989 HD22 LEU A 323 53.520 63.970 33.460 1.00 0.00 H +ATOM 4990 HD23 LEU A 323 52.820 64.940 34.770 1.00 0.00 H +ATOM 4991 C LEU A 323 49.360 61.690 34.670 1.00 0.00 C +ATOM 4992 O LEU A 323 48.940 61.210 33.620 1.00 0.00 O +ATOM 4993 N LYS A 324 48.560 62.370 35.500 1.00 0.00 N +ATOM 4994 H LYS A 324 48.910 62.640 36.400 1.00 0.00 H +ATOM 4995 CA LYS A 324 47.190 62.750 35.180 1.00 0.00 C +ATOM 4996 HA LYS A 324 46.620 61.890 34.820 1.00 0.00 H +ATOM 4997 CB LYS A 324 46.640 63.260 36.500 1.00 0.00 C +ATOM 4998 HB3 LYS A 324 47.310 63.940 36.880 1.00 0.00 H +ATOM 4999 HB2 LYS A 324 45.720 63.700 36.310 1.00 0.00 H +ATOM 5000 CG LYS A 324 46.410 62.200 37.580 1.00 0.00 C +ATOM 5001 HG3 LYS A 324 45.800 61.400 37.160 1.00 0.00 H +ATOM 5002 HG2 LYS A 324 47.370 61.800 37.890 1.00 0.00 H +ATOM 5003 CD LYS A 324 45.700 62.800 38.780 1.00 0.00 C +ATOM 5004 HD3 LYS A 324 44.770 63.190 38.460 1.00 0.00 H +ATOM 5005 HD2 LYS A 324 45.540 62.040 39.500 1.00 0.00 H +ATOM 5006 CE LYS A 324 46.490 63.920 39.440 1.00 0.00 C +ATOM 5007 HE3 LYS A 324 46.800 64.590 38.690 1.00 0.00 H +ATOM 5008 HE2 LYS A 324 45.860 64.430 40.100 1.00 0.00 H +ATOM 5009 NZ LYS A 324 47.690 63.500 40.180 1.00 0.00 N +ATOM 5010 HZ1 LYS A 324 47.420 62.840 40.900 1.00 0.00 H +ATOM 5011 HZ2 LYS A 324 48.340 63.060 39.550 1.00 0.00 H +ATOM 5012 HZ3 LYS A 324 48.120 64.300 40.610 1.00 0.00 H +ATOM 5013 C LYS A 324 47.120 63.900 34.190 1.00 0.00 C +ATOM 5014 O LYS A 324 48.030 64.710 34.060 1.00 0.00 O +ATOM 5015 N LYS A 325 45.980 64.020 33.510 1.00 0.00 N +ATOM 5016 H LYS A 325 45.240 63.340 33.660 1.00 0.00 H +ATOM 5017 CA LYS A 325 45.720 65.070 32.550 1.00 0.00 C +ATOM 5018 HA LYS A 325 46.330 64.930 31.660 1.00 0.00 H +ATOM 5019 CB LYS A 325 44.240 65.040 32.170 1.00 0.00 C +ATOM 5020 HB3 LYS A 325 44.020 64.090 31.770 1.00 0.00 H +ATOM 5021 HB2 LYS A 325 43.670 65.220 33.050 1.00 0.00 H +ATOM 5022 CG LYS A 325 43.880 66.100 31.140 1.00 0.00 C +ATOM 5023 HG3 LYS A 325 44.260 67.010 31.470 1.00 0.00 H +ATOM 5024 HG2 LYS A 325 44.300 65.820 30.240 1.00 0.00 H +ATOM 5025 CD LYS A 325 42.380 66.280 30.900 1.00 0.00 C +ATOM 5026 HD3 LYS A 325 41.950 66.460 31.810 1.00 0.00 H +ATOM 5027 HD2 LYS A 325 42.270 67.090 30.280 1.00 0.00 H +ATOM 5028 CE LYS A 325 41.640 65.110 30.270 1.00 0.00 C +ATOM 5029 HE3 LYS A 325 41.950 65.010 29.220 1.00 0.00 H +ATOM 5030 HE2 LYS A 325 41.920 64.190 30.780 1.00 0.00 H +ATOM 5031 NZ LYS A 325 40.180 65.290 30.330 1.00 0.00 N +ATOM 5032 HZ1 LYS A 325 39.880 65.240 31.300 1.00 0.00 H +ATOM 5033 HZ2 LYS A 325 39.940 66.190 29.950 1.00 0.00 H +ATOM 5034 HZ3 LYS A 325 39.730 64.560 29.800 1.00 0.00 H +ATOM 5035 C LYS A 325 46.030 66.420 33.180 1.00 0.00 C +ATOM 5036 O LYS A 325 46.740 67.210 32.570 1.00 0.00 O +ATOM 5037 N GLU A 326 45.660 66.640 34.450 1.00 0.00 N +ATOM 5038 H GLU A 326 45.100 65.900 34.860 1.00 0.00 H +ATOM 5039 CA GLU A 326 45.910 67.720 35.380 1.00 0.00 C +ATOM 5040 HA GLU A 326 45.400 68.600 34.970 1.00 0.00 H +ATOM 5041 CB GLU A 326 45.350 67.520 36.780 1.00 0.00 C +ATOM 5042 HB3 GLU A 326 45.880 66.760 37.220 1.00 0.00 H +ATOM 5043 HB2 GLU A 326 45.470 68.400 37.290 1.00 0.00 H +ATOM 5044 CG GLU A 326 43.870 67.140 36.870 1.00 0.00 C +ATOM 5045 HG3 GLU A 326 43.450 67.500 37.820 1.00 0.00 H +ATOM 5046 HG2 GLU A 326 43.310 67.620 36.060 1.00 0.00 H +ATOM 5047 CD GLU A 326 43.710 65.630 36.790 1.00 0.00 C +ATOM 5048 OE1 GLU A 326 43.270 65.000 37.780 1.00 0.00 O +ATOM 5049 OE2 GLU A 326 43.740 65.170 35.630 1.00 0.00 O +ATOM 5050 C GLU A 326 47.360 68.120 35.580 1.00 0.00 C +ATOM 5051 O GLU A 326 47.700 69.270 35.870 1.00 0.00 O +ATOM 5052 N GLU A 327 48.290 67.190 35.330 1.00 0.00 N +ATOM 5053 H GLU A 327 47.980 66.270 35.060 1.00 0.00 H +ATOM 5054 CA GLU A 327 49.720 67.380 35.390 1.00 0.00 C +ATOM 5055 HA GLU A 327 49.940 68.240 36.020 1.00 0.00 H +ATOM 5056 CB GLU A 327 50.410 66.160 35.990 1.00 0.00 C +ATOM 5057 HB3 GLU A 327 50.290 65.340 35.330 1.00 0.00 H +ATOM 5058 HB2 GLU A 327 51.440 66.380 36.120 1.00 0.00 H +ATOM 5059 CG GLU A 327 49.840 65.770 37.350 1.00 0.00 C +ATOM 5060 HG3 GLU A 327 49.980 66.570 38.010 1.00 0.00 H +ATOM 5061 HG2 GLU A 327 48.810 65.610 37.230 1.00 0.00 H +ATOM 5062 CD GLU A 327 50.440 64.520 37.990 1.00 0.00 C +ATOM 5063 OE1 GLU A 327 51.580 64.590 38.500 1.00 0.00 O +ATOM 5064 OE2 GLU A 327 49.740 63.490 38.040 1.00 0.00 O +ATOM 5065 C GLU A 327 50.370 67.590 34.030 1.00 0.00 C +ATOM 5066 O GLU A 327 51.550 67.850 33.850 1.00 0.00 O +ATOM 5067 N GLY A 328 49.620 67.520 32.920 1.00 0.00 N +ATOM 5068 H GLY A 328 48.620 67.510 33.050 1.00 0.00 H +ATOM 5069 CA GLY A 328 50.040 67.470 31.530 1.00 0.00 C +ATOM 5070 HA3 GLY A 328 49.330 68.020 30.950 1.00 0.00 H +ATOM 5071 HA2 GLY A 328 51.000 67.930 31.450 1.00 0.00 H +ATOM 5072 C GLY A 328 50.120 66.060 30.990 1.00 0.00 C +ATOM 5073 O GLY A 328 50.570 65.850 29.860 1.00 0.00 O +ATOM 5074 N GLY A 329 49.790 65.020 31.760 1.00 0.00 N +ATOM 5075 H GLY A 329 49.560 65.150 32.730 1.00 0.00 H +ATOM 5076 CA GLY A 329 49.740 63.680 31.200 1.00 0.00 C +ATOM 5077 HA3 GLY A 329 50.580 63.550 30.600 1.00 0.00 H +ATOM 5078 HA2 GLY A 329 49.760 63.000 32.000 1.00 0.00 H +ATOM 5079 C GLY A 329 48.500 63.380 30.370 1.00 0.00 C +ATOM 5080 O GLY A 329 47.630 64.200 30.110 1.00 0.00 O +ATOM 5081 N ARG A 330 48.480 62.170 29.790 1.00 0.00 N +ATOM 5082 H ARG A 330 49.200 61.510 30.060 1.00 0.00 H +ATOM 5083 CA ARG A 330 47.520 61.720 28.810 1.00 0.00 C +ATOM 5084 HA ARG A 330 47.700 62.240 27.870 1.00 0.00 H +ATOM 5085 CB ARG A 330 47.660 60.210 28.590 1.00 0.00 C +ATOM 5086 HB3 ARG A 330 47.600 59.750 29.520 1.00 0.00 H +ATOM 5087 HB2 ARG A 330 46.880 59.910 27.970 1.00 0.00 H +ATOM 5088 CG ARG A 330 48.960 59.780 27.930 1.00 0.00 C +ATOM 5089 HG3 ARG A 330 48.980 60.130 26.910 1.00 0.00 H +ATOM 5090 HG2 ARG A 330 49.790 60.210 28.480 1.00 0.00 H +ATOM 5091 CD ARG A 330 49.100 58.260 27.940 1.00 0.00 C +ATOM 5092 HD3 ARG A 330 50.020 57.990 27.470 1.00 0.00 H +ATOM 5093 HD2 ARG A 330 49.120 57.920 28.950 1.00 0.00 H +ATOM 5094 NE ARG A 330 48.000 57.580 27.250 1.00 0.00 N +ATOM 5095 HE ARG A 330 47.180 57.380 27.810 1.00 0.00 H +ATOM 5096 CZ ARG A 330 47.990 57.200 25.960 1.00 0.00 C +ATOM 5097 NH1 ARG A 330 49.070 57.290 25.180 1.00 0.00 N +ATOM 5098 HH11 ARG A 330 49.930 57.660 25.560 1.00 0.00 H +ATOM 5099 HH12 ARG A 330 49.020 57.000 24.220 1.00 0.00 H +ATOM 5100 NH2 ARG A 330 47.000 56.410 25.500 1.00 0.00 N +ATOM 5101 HH21 ARG A 330 46.270 56.110 26.120 1.00 0.00 H +ATOM 5102 HH22 ARG A 330 47.000 56.130 24.530 1.00 0.00 H +ATOM 5103 C ARG A 330 46.080 61.950 29.250 1.00 0.00 C +ATOM 5104 O ARG A 330 45.780 62.020 30.440 1.00 0.00 O +ATOM 5105 N HIS A 331 45.240 61.980 28.220 1.00 0.00 N +ATOM 5106 H HIS A 331 45.580 61.960 27.270 1.00 0.00 H +ATOM 5107 CA HIS A 331 43.800 62.060 28.420 1.00 0.00 C +ATOM 5108 HA HIS A 331 43.630 62.640 29.330 1.00 0.00 H +ATOM 5109 CB HIS A 331 43.150 62.810 27.260 1.00 0.00 C +ATOM 5110 HB3 HIS A 331 43.270 62.230 26.400 1.00 0.00 H +ATOM 5111 HB2 HIS A 331 42.120 62.860 27.450 1.00 0.00 H +ATOM 5112 CG HIS A 331 43.650 64.200 26.980 1.00 0.00 C +ATOM 5113 ND1 HIS A 331 43.490 64.820 25.740 1.00 0.00 N +ATOM 5114 CE1 HIS A 331 44.150 65.970 25.830 1.00 0.00 C +ATOM 5115 HE1 HIS A 331 44.220 66.720 25.060 1.00 0.00 H +ATOM 5116 NE2 HIS A 331 44.730 66.050 27.050 1.00 0.00 N +ATOM 5117 HE2 HIS A 331 45.250 66.850 27.380 1.00 0.00 H +ATOM 5118 CD2 HIS A 331 44.500 64.900 27.780 1.00 0.00 C +ATOM 5119 HD2 HIS A 331 44.900 64.630 28.750 1.00 0.00 H +ATOM 5120 C HIS A 331 43.200 60.680 28.630 1.00 0.00 C +ATOM 5121 O HIS A 331 42.370 60.490 29.510 1.00 0.00 O +ATOM 5122 N THR A 332 43.690 59.730 27.840 1.00 0.00 N +ATOM 5123 H THR A 332 44.390 59.980 27.150 1.00 0.00 H +ATOM 5124 CA THR A 332 43.300 58.330 27.880 1.00 0.00 C +ATOM 5125 HA THR A 332 42.360 58.210 28.410 1.00 0.00 H +ATOM 5126 CB THR A 332 43.160 57.900 26.420 1.00 0.00 C +ATOM 5127 HB THR A 332 42.980 56.830 26.380 1.00 0.00 H +ATOM 5128 CG2 THR A 332 41.990 58.630 25.770 1.00 0.00 C +ATOM 5129 HG21 THR A 332 41.140 58.640 26.450 1.00 0.00 H +ATOM 5130 HG22 THR A 332 42.280 59.660 25.540 1.00 0.00 H +ATOM 5131 HG23 THR A 332 41.710 58.120 24.850 1.00 0.00 H +ATOM 5132 OG1 THR A 332 44.330 58.200 25.690 1.00 0.00 O +ATOM 5133 HG1 THR A 332 44.260 57.790 24.820 1.00 0.00 H +ATOM 5134 C THR A 332 44.400 57.490 28.520 1.00 0.00 C +ATOM 5135 O THR A 332 45.580 57.830 28.620 1.00 0.00 O +ATOM 5136 N GLY A 333 44.120 56.230 28.870 1.00 0.00 N +ATOM 5137 H GLY A 333 43.160 55.930 28.810 1.00 0.00 H +ATOM 5138 CA GLY A 333 45.080 55.240 29.320 1.00 0.00 C +ATOM 5139 HA3 GLY A 333 45.910 55.740 29.830 1.00 0.00 H +ATOM 5140 HA2 GLY A 333 44.590 54.560 30.030 1.00 0.00 H +ATOM 5141 C GLY A 333 45.610 54.450 28.140 1.00 0.00 C +ATOM 5142 O GLY A 333 45.430 54.630 26.930 1.00 0.00 O +ATOM 5143 N PHE A 334 46.500 53.500 28.450 1.00 0.00 N +ATOM 5144 H PHE A 334 46.560 53.210 29.410 1.00 0.00 H +ATOM 5145 CA PHE A 334 47.390 52.840 27.520 1.00 0.00 C +ATOM 5146 HA PHE A 334 46.960 53.010 26.540 1.00 0.00 H +ATOM 5147 CB PHE A 334 48.780 53.470 27.450 1.00 0.00 C +ATOM 5148 HB3 PHE A 334 49.280 53.070 26.620 1.00 0.00 H +ATOM 5149 HB2 PHE A 334 48.670 54.490 27.260 1.00 0.00 H +ATOM 5150 CG PHE A 334 49.690 53.320 28.650 1.00 0.00 C +ATOM 5151 CD1 PHE A 334 50.300 52.090 28.940 1.00 0.00 C +ATOM 5152 HD1 PHE A 334 50.140 51.250 28.270 1.00 0.00 H +ATOM 5153 CE1 PHE A 334 51.110 51.910 30.070 1.00 0.00 C +ATOM 5154 HE1 PHE A 334 51.580 50.960 30.250 1.00 0.00 H +ATOM 5155 CZ PHE A 334 51.310 52.970 30.960 1.00 0.00 C +ATOM 5156 HZ PHE A 334 51.990 52.870 31.790 1.00 0.00 H +ATOM 5157 CE2 PHE A 334 50.620 54.170 30.760 1.00 0.00 C +ATOM 5158 HE2 PHE A 334 50.700 54.980 31.470 1.00 0.00 H +ATOM 5159 CD2 PHE A 334 49.820 54.320 29.620 1.00 0.00 C +ATOM 5160 HD2 PHE A 334 49.270 55.240 29.480 1.00 0.00 H +ATOM 5161 C PHE A 334 47.410 51.330 27.690 1.00 0.00 C +ATOM 5162 O PHE A 334 47.300 50.800 28.790 1.00 0.00 O +ATOM 5163 N PHE A 335 47.580 50.600 26.590 1.00 0.00 N +ATOM 5164 H PHE A 335 47.700 51.100 25.720 1.00 0.00 H +ATOM 5165 CA PHE A 335 47.600 49.160 26.450 1.00 0.00 C +ATOM 5166 HA PHE A 335 47.120 48.710 27.330 1.00 0.00 H +ATOM 5167 CB PHE A 335 46.770 48.850 25.210 1.00 0.00 C +ATOM 5168 HB3 PHE A 335 47.300 49.190 24.340 1.00 0.00 H +ATOM 5169 HB2 PHE A 335 46.710 47.770 25.090 1.00 0.00 H +ATOM 5170 CG PHE A 335 45.380 49.430 25.220 1.00 0.00 C +ATOM 5171 CD1 PHE A 335 44.430 48.930 26.130 1.00 0.00 C +ATOM 5172 HD1 PHE A 335 44.720 48.130 26.800 1.00 0.00 H +ATOM 5173 CE1 PHE A 335 43.130 49.440 26.170 1.00 0.00 C +ATOM 5174 HE1 PHE A 335 42.400 48.990 26.840 1.00 0.00 H +ATOM 5175 CZ PHE A 335 42.770 50.520 25.360 1.00 0.00 C +ATOM 5176 HZ PHE A 335 41.800 50.990 25.460 1.00 0.00 H +ATOM 5177 CE2 PHE A 335 43.690 50.960 24.400 1.00 0.00 C +ATOM 5178 HE2 PHE A 335 43.390 51.710 23.690 1.00 0.00 H +ATOM 5179 CD2 PHE A 335 45.000 50.460 24.360 1.00 0.00 C +ATOM 5180 HD2 PHE A 335 45.710 50.870 23.650 1.00 0.00 H +ATOM 5181 C PHE A 335 49.040 48.670 26.380 1.00 0.00 C +ATOM 5182 O PHE A 335 49.980 49.380 26.000 1.00 0.00 O +ATOM 5183 N SER A 336 49.180 47.340 26.370 1.00 0.00 N +ATOM 5184 H SER A 336 48.370 46.790 26.580 1.00 0.00 H +ATOM 5185 CA SER A 336 50.400 46.600 26.110 1.00 0.00 C +ATOM 5186 HA SER A 336 51.150 47.090 26.720 1.00 0.00 H +ATOM 5187 CB SER A 336 50.380 45.160 26.590 1.00 0.00 C +ATOM 5188 HB3 SER A 336 49.770 45.110 27.420 1.00 0.00 H +ATOM 5189 HB2 SER A 336 50.010 44.580 25.820 1.00 0.00 H +ATOM 5190 OG SER A 336 51.630 44.620 26.960 1.00 0.00 O +ATOM 5191 HG SER A 336 51.550 43.670 27.040 1.00 0.00 H +ATOM 5192 C SER A 336 50.910 46.780 24.680 1.00 0.00 C +ATOM 5193 O SER A 336 50.080 46.770 23.780 1.00 0.00 O +ATOM 5194 N GLY A 337 52.220 46.870 24.450 1.00 0.00 N +ATOM 5195 H GLY A 337 52.870 46.710 25.210 1.00 0.00 H +ATOM 5196 CA GLY A 337 52.780 47.210 23.160 1.00 0.00 C +ATOM 5197 HA3 GLY A 337 53.730 46.830 23.140 1.00 0.00 H +ATOM 5198 HA2 GLY A 337 52.200 46.760 22.460 1.00 0.00 H +ATOM 5199 C GLY A 337 52.880 48.680 22.810 1.00 0.00 C +ATOM 5200 O GLY A 337 53.330 49.090 21.740 1.00 0.00 O +ATOM 5201 N TYR A 338 52.440 49.520 23.750 1.00 0.00 N +ATOM 5202 H TYR A 338 51.910 49.130 24.510 1.00 0.00 H +ATOM 5203 CA TYR A 338 52.650 50.950 23.800 1.00 0.00 C +ATOM 5204 HA TYR A 338 52.260 51.350 22.860 1.00 0.00 H +ATOM 5205 CB TYR A 338 51.770 51.520 24.910 1.00 0.00 C +ATOM 5206 HB3 TYR A 338 50.780 51.400 24.630 1.00 0.00 H +ATOM 5207 HB2 TYR A 338 51.910 50.940 25.750 1.00 0.00 H +ATOM 5208 CG TYR A 338 51.960 52.960 25.320 1.00 0.00 C +ATOM 5209 CD1 TYR A 338 51.620 53.990 24.420 1.00 0.00 C +ATOM 5210 HD1 TYR A 338 51.210 53.750 23.450 1.00 0.00 H +ATOM 5211 CE1 TYR A 338 51.820 55.320 24.800 1.00 0.00 C +ATOM 5212 HE1 TYR A 338 51.670 56.120 24.100 1.00 0.00 H +ATOM 5213 CZ TYR A 338 52.200 55.580 26.130 1.00 0.00 C +ATOM 5214 OH TYR A 338 52.180 56.900 26.490 1.00 0.00 O +ATOM 5215 HH TYR A 338 52.340 57.040 27.420 1.00 0.00 H +ATOM 5216 CE2 TYR A 338 52.570 54.580 27.050 1.00 0.00 C +ATOM 5217 HE2 TYR A 338 52.820 54.800 28.080 1.00 0.00 H +ATOM 5218 CD2 TYR A 338 52.590 53.290 26.520 1.00 0.00 C +ATOM 5219 HD2 TYR A 338 53.120 52.510 27.060 1.00 0.00 H +ATOM 5220 C TYR A 338 54.110 51.360 23.870 1.00 0.00 C +ATOM 5221 O TYR A 338 54.850 50.670 24.570 1.00 0.00 O +ATOM 5222 N ARG A 339 54.490 52.370 23.090 1.00 0.00 N +ATOM 5223 H ARG A 339 53.770 52.940 22.650 1.00 0.00 H +ATOM 5224 CA ARG A 339 55.860 52.740 22.800 1.00 0.00 C +ATOM 5225 HA ARG A 339 56.500 52.200 23.500 1.00 0.00 H +ATOM 5226 CB ARG A 339 56.200 52.260 21.390 1.00 0.00 C +ATOM 5227 HB3 ARG A 339 55.450 52.600 20.740 1.00 0.00 H +ATOM 5228 HB2 ARG A 339 57.140 52.650 21.130 1.00 0.00 H +ATOM 5229 CG ARG A 339 56.280 50.740 21.260 1.00 0.00 C +ATOM 5230 HG3 ARG A 339 57.120 50.420 21.780 1.00 0.00 H +ATOM 5231 HG2 ARG A 339 55.410 50.340 21.690 1.00 0.00 H +ATOM 5232 CD ARG A 339 56.380 50.220 19.830 1.00 0.00 C +ATOM 5233 HD3 ARG A 339 56.090 49.190 19.820 1.00 0.00 H +ATOM 5234 HD2 ARG A 339 55.690 50.770 19.220 1.00 0.00 H +ATOM 5235 NE ARG A 339 57.720 50.340 19.270 1.00 0.00 N +ATOM 5236 HE ARG A 339 58.470 49.870 19.750 1.00 0.00 H +ATOM 5237 CZ ARG A 339 58.020 51.040 18.160 1.00 0.00 C +ATOM 5238 NH1 ARG A 339 57.200 51.670 17.310 1.00 0.00 N +ATOM 5239 HH11 ARG A 339 56.200 51.660 17.450 1.00 0.00 H +ATOM 5240 HH12 ARG A 339 57.580 52.160 16.510 1.00 0.00 H +ATOM 5241 NH2 ARG A 339 59.320 51.110 17.870 1.00 0.00 N +ATOM 5242 HH21 ARG A 339 60.000 50.660 18.470 1.00 0.00 H +ATOM 5243 HH22 ARG A 339 59.630 51.620 17.060 1.00 0.00 H +ATOM 5244 C ARG A 339 56.120 54.220 22.990 1.00 0.00 C +ATOM 5245 O ARG A 339 56.080 55.030 22.070 1.00 0.00 O +ATOM 5246 N PRO A 340 56.300 54.600 24.260 1.00 0.00 N +ATOM 5247 CD PRO A 340 56.010 53.810 25.430 1.00 0.00 C +ATOM 5248 HD3 PRO A 340 54.890 53.480 25.480 1.00 0.00 H +ATOM 5249 HD2 PRO A 340 56.630 52.830 25.470 1.00 0.00 H +ATOM 5250 CG PRO A 340 56.370 54.780 26.550 1.00 0.00 C +ATOM 5251 HG3 PRO A 340 55.660 54.690 27.410 1.00 0.00 H +ATOM 5252 HG2 PRO A 340 57.410 54.580 26.920 1.00 0.00 H +ATOM 5253 CB PRO A 340 56.290 56.180 25.930 1.00 0.00 C +ATOM 5254 HB3 PRO A 340 55.210 56.580 25.910 1.00 0.00 H +ATOM 5255 HB2 PRO A 340 56.920 56.950 26.510 1.00 0.00 H +ATOM 5256 CA PRO A 340 56.840 55.920 24.530 1.00 0.00 C +ATOM 5257 HA PRO A 340 56.400 56.640 23.840 1.00 0.00 H +ATOM 5258 C PRO A 340 58.350 55.990 24.440 1.00 0.00 C +ATOM 5259 O PRO A 340 59.010 54.970 24.240 1.00 0.00 O +ATOM 5260 N GLN A 341 58.920 57.170 24.700 1.00 0.00 N +ATOM 5261 H GLN A 341 58.300 57.960 24.810 1.00 0.00 H +ATOM 5262 CA GLN A 341 60.330 57.470 24.830 1.00 0.00 C +ATOM 5263 HA GLN A 341 60.910 56.730 24.280 1.00 0.00 H +ATOM 5264 CB GLN A 341 60.700 58.870 24.360 1.00 0.00 C +ATOM 5265 HB3 GLN A 341 60.030 59.620 24.810 1.00 0.00 H +ATOM 5266 HB2 GLN A 341 61.740 59.100 24.660 1.00 0.00 H +ATOM 5267 CG GLN A 341 60.580 58.900 22.840 1.00 0.00 C +ATOM 5268 HG3 GLN A 341 59.540 58.690 22.550 1.00 0.00 H +ATOM 5269 HG2 GLN A 341 60.820 59.910 22.470 1.00 0.00 H +ATOM 5270 CD GLN A 341 61.510 57.880 22.210 1.00 0.00 C +ATOM 5271 OE1 GLN A 341 61.010 56.950 21.590 1.00 0.00 O +ATOM 5272 NE2 GLN A 341 62.810 58.160 22.350 1.00 0.00 N +ATOM 5273 HE21 GLN A 341 63.100 59.000 22.830 1.00 0.00 H +ATOM 5274 HE22 GLN A 341 63.510 57.540 21.960 1.00 0.00 H +ATOM 5275 C GLN A 341 60.660 57.370 26.320 1.00 0.00 C +ATOM 5276 O GLN A 341 59.880 57.760 27.190 1.00 0.00 O +ATOM 5277 N PHE A 342 61.830 56.850 26.680 1.00 0.00 N +ATOM 5278 H PHE A 342 62.420 56.450 25.970 1.00 0.00 H +ATOM 5279 CA PHE A 342 62.340 56.800 28.040 1.00 0.00 C +ATOM 5280 HA PHE A 342 61.600 57.240 28.700 1.00 0.00 H +ATOM 5281 CB PHE A 342 62.590 55.360 28.480 1.00 0.00 C +ATOM 5282 HB3 PHE A 342 63.350 54.840 27.810 1.00 0.00 H +ATOM 5283 HB2 PHE A 342 63.100 55.320 29.500 1.00 0.00 H +ATOM 5284 CG PHE A 342 61.280 54.600 28.500 1.00 0.00 C +ATOM 5285 CD1 PHE A 342 60.780 53.960 27.370 1.00 0.00 C +ATOM 5286 HD1 PHE A 342 61.270 54.040 26.410 1.00 0.00 H +ATOM 5287 CE1 PHE A 342 59.600 53.210 27.520 1.00 0.00 C +ATOM 5288 HE1 PHE A 342 59.210 52.740 26.640 1.00 0.00 H +ATOM 5289 CZ PHE A 342 58.900 53.020 28.710 1.00 0.00 C +ATOM 5290 HZ PHE A 342 57.990 52.430 28.770 1.00 0.00 H +ATOM 5291 CE2 PHE A 342 59.460 53.640 29.830 1.00 0.00 C +ATOM 5292 HE2 PHE A 342 58.970 53.560 30.790 1.00 0.00 H +ATOM 5293 CD2 PHE A 342 60.650 54.370 29.730 1.00 0.00 C +ATOM 5294 HD2 PHE A 342 61.100 54.770 30.630 1.00 0.00 H +ATOM 5295 C PHE A 342 63.640 57.590 28.160 1.00 0.00 C +ATOM 5296 O PHE A 342 64.550 57.520 27.340 1.00 0.00 O +ATOM 5297 N TYR A 343 63.770 58.320 29.270 1.00 0.00 N +ATOM 5298 H TYR A 343 63.050 58.270 29.970 1.00 0.00 H +ATOM 5299 CA TYR A 343 64.890 59.180 29.570 1.00 0.00 C +ATOM 5300 HA TYR A 343 65.580 59.080 28.730 1.00 0.00 H +ATOM 5301 CB TYR A 343 64.470 60.650 29.580 1.00 0.00 C +ATOM 5302 HB3 TYR A 343 63.830 60.760 30.340 1.00 0.00 H +ATOM 5303 HB2 TYR A 343 65.290 61.190 29.810 1.00 0.00 H +ATOM 5304 CG TYR A 343 63.840 61.310 28.380 1.00 0.00 C +ATOM 5305 CD1 TYR A 343 62.560 60.830 28.080 1.00 0.00 C +ATOM 5306 HD1 TYR A 343 61.970 60.330 28.830 1.00 0.00 H +ATOM 5307 CE1 TYR A 343 62.050 61.020 26.790 1.00 0.00 C +ATOM 5308 HE1 TYR A 343 61.120 60.550 26.490 1.00 0.00 H +ATOM 5309 CZ TYR A 343 62.770 61.820 25.870 1.00 0.00 C +ATOM 5310 OH TYR A 343 62.130 62.120 24.710 1.00 0.00 O +ATOM 5311 HH TYR A 343 62.730 62.270 23.980 1.00 0.00 H +ATOM 5312 CE2 TYR A 343 64.090 62.230 26.130 1.00 0.00 C +ATOM 5313 HE2 TYR A 343 64.660 62.790 25.410 1.00 0.00 H +ATOM 5314 CD2 TYR A 343 64.640 61.870 27.370 1.00 0.00 C +ATOM 5315 HD2 TYR A 343 65.690 62.030 27.550 1.00 0.00 H +ATOM 5316 C TYR A 343 65.680 58.790 30.810 1.00 0.00 C +ATOM 5317 O TYR A 343 65.160 58.920 31.910 1.00 0.00 O +ATOM 5318 N PHE A 344 66.950 58.410 30.660 1.00 0.00 N +ATOM 5319 H PHE A 344 67.350 58.410 29.730 1.00 0.00 H +ATOM 5320 CA PHE A 344 67.840 58.000 31.730 1.00 0.00 C +ATOM 5321 HA PHE A 344 67.290 58.000 32.680 1.00 0.00 H +ATOM 5322 CB PHE A 344 68.320 56.580 31.430 1.00 0.00 C +ATOM 5323 HB3 PHE A 344 69.000 56.580 30.530 1.00 0.00 H +ATOM 5324 HB2 PHE A 344 68.980 56.200 32.250 1.00 0.00 H +ATOM 5325 CG PHE A 344 67.160 55.640 31.210 1.00 0.00 C +ATOM 5326 CD1 PHE A 344 66.340 55.220 32.260 1.00 0.00 C +ATOM 5327 HD1 PHE A 344 66.510 55.590 33.260 1.00 0.00 H +ATOM 5328 CE1 PHE A 344 65.300 54.310 32.020 1.00 0.00 C +ATOM 5329 HE1 PHE A 344 64.680 53.990 32.850 1.00 0.00 H +ATOM 5330 CZ PHE A 344 65.050 53.820 30.740 1.00 0.00 C +ATOM 5331 HZ PHE A 344 64.260 53.100 30.560 1.00 0.00 H +ATOM 5332 CE2 PHE A 344 65.850 54.270 29.680 1.00 0.00 C +ATOM 5333 HE2 PHE A 344 65.640 53.950 28.670 1.00 0.00 H +ATOM 5334 CD2 PHE A 344 66.920 55.140 29.930 1.00 0.00 C +ATOM 5335 HD2 PHE A 344 67.580 55.420 29.110 1.00 0.00 H +ATOM 5336 C PHE A 344 69.000 58.980 31.800 1.00 0.00 C +ATOM 5337 O PHE A 344 69.760 59.010 30.830 1.00 0.00 O +ATOM 5338 N ARG A 345 69.200 59.890 32.750 1.00 0.00 N +ATOM 5339 H ARG A 345 68.590 59.930 33.550 1.00 0.00 H +ATOM 5340 CA ARG A 345 70.290 60.850 32.680 1.00 0.00 C +ATOM 5341 HA ARG A 345 70.100 61.620 33.430 1.00 0.00 H +ATOM 5342 CB ARG A 345 71.570 60.110 33.080 1.00 0.00 C +ATOM 5343 HB3 ARG A 345 71.790 59.440 32.320 1.00 0.00 H +ATOM 5344 HB2 ARG A 345 72.320 60.820 33.180 1.00 0.00 H +ATOM 5345 CG ARG A 345 71.480 59.330 34.380 1.00 0.00 C +ATOM 5346 HG3 ARG A 345 71.170 59.960 35.040 1.00 0.00 H +ATOM 5347 HG2 ARG A 345 70.860 58.620 34.220 1.00 0.00 H +ATOM 5348 CD ARG A 345 72.710 58.670 35.000 1.00 0.00 C +ATOM 5349 HD3 ARG A 345 73.530 59.390 35.070 1.00 0.00 H +ATOM 5350 HD2 ARG A 345 72.480 58.330 36.020 1.00 0.00 H +ATOM 5351 NE ARG A 345 73.130 57.530 34.180 1.00 0.00 N +ATOM 5352 HE ARG A 345 73.120 57.640 33.180 1.00 0.00 H +ATOM 5353 CZ ARG A 345 73.540 56.360 34.700 1.00 0.00 C +ATOM 5354 NH1 ARG A 345 73.530 56.080 36.010 1.00 0.00 N +ATOM 5355 HH11 ARG A 345 73.210 56.770 36.670 1.00 0.00 H +ATOM 5356 HH12 ARG A 345 73.850 55.180 36.330 1.00 0.00 H +ATOM 5357 NH2 ARG A 345 73.960 55.450 33.800 1.00 0.00 N +ATOM 5358 HH21 ARG A 345 73.960 55.680 32.810 1.00 0.00 H +ATOM 5359 HH22 ARG A 345 74.280 54.550 34.110 1.00 0.00 H +ATOM 5360 C ARG A 345 70.340 61.520 31.320 1.00 0.00 C +ATOM 5361 O ARG A 345 69.310 62.060 30.900 1.00 0.00 O +ATOM 5362 N THR A 346 71.470 61.570 30.610 1.00 0.00 N +ATOM 5363 H THR A 346 72.320 61.130 30.930 1.00 0.00 H +ATOM 5364 CA THR A 346 71.440 62.260 29.340 1.00 0.00 C +ATOM 5365 HA THR A 346 70.870 63.180 29.460 1.00 0.00 H +ATOM 5366 CB THR A 346 72.840 62.620 28.850 1.00 0.00 C +ATOM 5367 HB THR A 346 72.780 63.170 27.910 1.00 0.00 H +ATOM 5368 CG2 THR A 346 73.690 63.400 29.840 1.00 0.00 C +ATOM 5369 HG21 THR A 346 73.200 64.340 30.100 1.00 0.00 H +ATOM 5370 HG22 THR A 346 73.830 62.810 30.750 1.00 0.00 H +ATOM 5371 HG23 THR A 346 74.670 63.620 29.400 1.00 0.00 H +ATOM 5372 OG1 THR A 346 73.490 61.390 28.640 1.00 0.00 O +ATOM 5373 HG1 THR A 346 74.130 61.490 27.930 1.00 0.00 H +ATOM 5374 C THR A 346 70.840 61.480 28.180 1.00 0.00 C +ATOM 5375 O THR A 346 70.810 61.880 27.020 1.00 0.00 O +ATOM 5376 N THR A 347 70.390 60.250 28.430 1.00 0.00 N +ATOM 5377 H THR A 347 70.330 59.960 29.400 1.00 0.00 H +ATOM 5378 CA THR A 347 69.960 59.280 27.450 1.00 0.00 C +ATOM 5379 HA THR A 347 70.540 59.420 26.540 1.00 0.00 H +ATOM 5380 CB THR A 347 70.180 57.850 27.950 1.00 0.00 C +ATOM 5381 HB THR A 347 69.390 57.580 28.650 1.00 0.00 H +ATOM 5382 CG2 THR A 347 70.100 56.960 26.720 1.00 0.00 C +ATOM 5383 HG21 THR A 347 70.400 55.950 26.980 1.00 0.00 H +ATOM 5384 HG22 THR A 347 69.080 56.950 26.350 1.00 0.00 H +ATOM 5385 HG23 THR A 347 70.760 57.350 25.940 1.00 0.00 H +ATOM 5386 OG1 THR A 347 71.440 57.690 28.580 1.00 0.00 O +ATOM 5387 HG1 THR A 347 72.100 57.540 27.900 1.00 0.00 H +ATOM 5388 C THR A 347 68.500 59.570 27.130 1.00 0.00 C +ATOM 5389 O THR A 347 67.690 59.950 27.970 1.00 0.00 O +ATOM 5390 N ASP A 348 68.140 59.280 25.880 1.00 0.00 N +ATOM 5391 H ASP A 348 68.880 59.030 25.250 1.00 0.00 H +ATOM 5392 CA ASP A 348 66.820 59.270 25.260 1.00 0.00 C +ATOM 5393 HA ASP A 348 66.060 59.310 26.040 1.00 0.00 H +ATOM 5394 CB ASP A 348 66.620 60.440 24.310 1.00 0.00 C +ATOM 5395 HB3 ASP A 348 66.620 61.350 24.870 1.00 0.00 H +ATOM 5396 HB2 ASP A 348 67.440 60.470 23.620 1.00 0.00 H +ATOM 5397 CG ASP A 348 65.330 60.360 23.510 1.00 0.00 C +ATOM 5398 OD1 ASP A 348 64.270 59.830 23.930 1.00 0.00 O +ATOM 5399 OD2 ASP A 348 65.340 60.990 22.440 1.00 0.00 O +ATOM 5400 C ASP A 348 66.700 57.970 24.490 1.00 0.00 C +ATOM 5401 O ASP A 348 67.640 57.640 23.770 1.00 0.00 O +ATOM 5402 N VAL A 349 65.650 57.150 24.650 1.00 0.00 N +ATOM 5403 H VAL A 349 64.930 57.380 25.310 1.00 0.00 H +ATOM 5404 CA VAL A 349 65.520 55.920 23.890 1.00 0.00 C +ATOM 5405 HA VAL A 349 65.940 56.110 22.900 1.00 0.00 H +ATOM 5406 CB VAL A 349 66.350 54.810 24.510 1.00 0.00 C +ATOM 5407 HB VAL A 349 67.370 55.180 24.520 1.00 0.00 H +ATOM 5408 CG1 VAL A 349 65.980 54.620 25.980 1.00 0.00 C +ATOM 5409 HG11 VAL A 349 64.910 54.440 26.070 1.00 0.00 H +ATOM 5410 HG12 VAL A 349 66.530 53.760 26.380 1.00 0.00 H +ATOM 5411 HG13 VAL A 349 66.250 55.510 26.540 1.00 0.00 H +ATOM 5412 CG2 VAL A 349 66.410 53.500 23.730 1.00 0.00 C +ATOM 5413 HG21 VAL A 349 65.590 52.850 24.040 1.00 0.00 H +ATOM 5414 HG22 VAL A 349 66.320 53.710 22.660 1.00 0.00 H +ATOM 5415 HG23 VAL A 349 67.360 53.000 23.920 1.00 0.00 H +ATOM 5416 C VAL A 349 64.080 55.460 23.670 1.00 0.00 C +ATOM 5417 O VAL A 349 63.290 55.730 24.570 1.00 0.00 O +ATOM 5418 N THR A 350 63.710 54.790 22.580 1.00 0.00 N +ATOM 5419 H THR A 350 64.350 54.640 21.810 1.00 0.00 H +ATOM 5420 CA THR A 350 62.370 54.250 22.470 1.00 0.00 C +ATOM 5421 HA THR A 350 61.670 54.960 22.910 1.00 0.00 H +ATOM 5422 CB THR A 350 61.960 54.010 21.020 1.00 0.00 C +ATOM 5423 HB THR A 350 62.540 53.180 20.610 1.00 0.00 H +ATOM 5424 CG2 THR A 350 60.470 53.720 20.880 1.00 0.00 C +ATOM 5425 HG21 THR A 350 59.900 54.460 21.460 1.00 0.00 H +ATOM 5426 HG22 THR A 350 60.180 53.780 19.830 1.00 0.00 H +ATOM 5427 HG23 THR A 350 60.260 52.720 21.260 1.00 0.00 H +ATOM 5428 OG1 THR A 350 62.180 55.170 20.240 1.00 0.00 O +ATOM 5429 HG1 THR A 350 61.790 55.920 20.700 1.00 0.00 H +ATOM 5430 C THR A 350 62.310 52.950 23.260 1.00 0.00 C +ATOM 5431 O THR A 350 63.210 52.120 23.200 1.00 0.00 O +ATOM 5432 N GLY A 351 61.180 52.690 23.910 1.00 0.00 N +ATOM 5433 H GLY A 351 60.420 53.360 23.860 1.00 0.00 H +ATOM 5434 CA GLY A 351 60.940 51.510 24.710 1.00 0.00 C +ATOM 5435 HA3 GLY A 351 61.650 50.760 24.440 1.00 0.00 H +ATOM 5436 HA2 GLY A 351 61.070 51.760 25.740 1.00 0.00 H +ATOM 5437 C GLY A 351 59.540 50.940 24.530 1.00 0.00 C +ATOM 5438 O GLY A 351 58.650 51.770 24.390 1.00 0.00 O +ATOM 5439 N VAL A 352 59.400 49.610 24.600 1.00 0.00 N +ATOM 5440 H VAL A 352 60.200 49.030 24.800 1.00 0.00 H +ATOM 5441 CA VAL A 352 58.120 48.960 24.390 1.00 0.00 C +ATOM 5442 HA VAL A 352 57.400 49.690 24.030 1.00 0.00 H +ATOM 5443 CB VAL A 352 58.120 47.750 23.460 1.00 0.00 C +ATOM 5444 HB VAL A 352 58.590 46.920 23.980 1.00 0.00 H +ATOM 5445 CG1 VAL A 352 56.670 47.380 23.170 1.00 0.00 C +ATOM 5446 HG11 VAL A 352 56.050 48.270 23.200 1.00 0.00 H +ATOM 5447 HG12 VAL A 352 56.600 46.920 22.190 1.00 0.00 H +ATOM 5448 HG13 VAL A 352 56.320 46.670 23.930 1.00 0.00 H +ATOM 5449 CG2 VAL A 352 58.910 48.010 22.180 1.00 0.00 C +ATOM 5450 HG21 VAL A 352 58.520 48.910 21.690 1.00 0.00 H +ATOM 5451 HG22 VAL A 352 59.960 48.160 22.420 1.00 0.00 H +ATOM 5452 HG23 VAL A 352 58.800 47.160 21.510 1.00 0.00 H +ATOM 5453 C VAL A 352 57.690 48.490 25.780 1.00 0.00 C +ATOM 5454 O VAL A 352 58.380 47.750 26.480 1.00 0.00 O +ATOM 5455 N VAL A 353 56.550 49.040 26.200 1.00 0.00 N +ATOM 5456 H VAL A 353 56.100 49.750 25.640 1.00 0.00 H +ATOM 5457 CA VAL A 353 55.910 48.650 27.440 1.00 0.00 C +ATOM 5458 HA VAL A 353 56.710 48.490 28.160 1.00 0.00 H +ATOM 5459 CB VAL A 353 55.040 49.780 27.990 1.00 0.00 C +ATOM 5460 HB VAL A 353 54.230 49.960 27.280 1.00 0.00 H +ATOM 5461 CG1 VAL A 353 54.430 49.390 29.330 1.00 0.00 C +ATOM 5462 HG11 VAL A 353 53.870 50.240 29.730 1.00 0.00 H +ATOM 5463 HG12 VAL A 353 53.760 48.550 29.190 1.00 0.00 H +ATOM 5464 HG13 VAL A 353 55.220 49.120 30.020 1.00 0.00 H +ATOM 5465 CG2 VAL A 353 55.860 51.060 28.120 1.00 0.00 C +ATOM 5466 HG21 VAL A 353 55.190 51.920 28.100 1.00 0.00 H +ATOM 5467 HG22 VAL A 353 56.400 51.050 29.070 1.00 0.00 H +ATOM 5468 HG23 VAL A 353 56.570 51.130 27.300 1.00 0.00 H +ATOM 5469 C VAL A 353 55.120 47.350 27.370 1.00 0.00 C +ATOM 5470 O VAL A 353 54.140 47.160 26.660 1.00 0.00 O +ATOM 5471 N GLN A 354 55.540 46.430 28.240 1.00 0.00 N +ATOM 5472 H GLN A 354 56.330 46.640 28.830 1.00 0.00 H +ATOM 5473 CA GLN A 354 54.940 45.120 28.420 1.00 0.00 C +ATOM 5474 HA GLN A 354 54.170 45.010 27.650 1.00 0.00 H +ATOM 5475 CB GLN A 354 55.990 44.040 28.150 1.00 0.00 C +ATOM 5476 HB3 GLN A 354 56.680 44.040 28.960 1.00 0.00 H +ATOM 5477 HB2 GLN A 354 55.500 43.100 28.080 1.00 0.00 H +ATOM 5478 CG GLN A 354 56.760 44.290 26.850 1.00 0.00 C +ATOM 5479 HG3 GLN A 354 56.070 44.300 26.080 1.00 0.00 H +ATOM 5480 HG2 GLN A 354 57.220 45.210 26.930 1.00 0.00 H +ATOM 5481 CD GLN A 354 57.830 43.260 26.510 1.00 0.00 C +ATOM 5482 OE1 GLN A 354 58.120 42.380 27.310 1.00 0.00 O +ATOM 5483 NE2 GLN A 354 58.400 43.330 25.300 1.00 0.00 N +ATOM 5484 HE21 GLN A 354 58.120 44.050 24.650 1.00 0.00 H +ATOM 5485 HE22 GLN A 354 59.120 42.670 25.040 1.00 0.00 H +ATOM 5486 C GLN A 354 54.260 44.910 29.760 1.00 0.00 C +ATOM 5487 O GLN A 354 54.840 44.700 30.820 1.00 0.00 O +ATOM 5488 N LEU A 355 52.930 44.920 29.610 1.00 0.00 N +ATOM 5489 H LEU A 355 52.490 45.040 28.710 1.00 0.00 H +ATOM 5490 CA LEU A 355 52.140 44.750 30.810 1.00 0.00 C +ATOM 5491 HA LEU A 355 52.600 45.340 31.600 1.00 0.00 H +ATOM 5492 CB LEU A 355 50.730 45.300 30.570 1.00 0.00 C +ATOM 5493 HB3 LEU A 355 50.310 44.760 29.790 1.00 0.00 H +ATOM 5494 HB2 LEU A 355 50.190 45.170 31.450 1.00 0.00 H +ATOM 5495 CG LEU A 355 50.670 46.780 30.200 1.00 0.00 C +ATOM 5496 HG LEU A 355 51.280 46.930 29.310 1.00 0.00 H +ATOM 5497 CD1 LEU A 355 49.240 47.180 29.860 1.00 0.00 C +ATOM 5498 HD11 LEU A 355 49.230 48.170 29.420 1.00 0.00 H +ATOM 5499 HD12 LEU A 355 48.820 46.470 29.160 1.00 0.00 H +ATOM 5500 HD13 LEU A 355 48.640 47.180 30.770 1.00 0.00 H +ATOM 5501 CD2 LEU A 355 51.180 47.700 31.300 1.00 0.00 C +ATOM 5502 HD21 LEU A 355 50.830 47.350 32.270 1.00 0.00 H +ATOM 5503 HD22 LEU A 355 52.270 47.700 31.300 1.00 0.00 H +ATOM 5504 HD23 LEU A 355 50.820 48.710 31.120 1.00 0.00 H +ATOM 5505 C LEU A 355 52.190 43.290 31.220 1.00 0.00 C +ATOM 5506 O LEU A 355 52.230 42.410 30.360 1.00 0.00 O +ATOM 5507 N PRO A 356 52.060 42.990 32.520 1.00 0.00 N +ATOM 5508 CD PRO A 356 52.170 43.960 33.590 1.00 0.00 C +ATOM 5509 HD3 PRO A 356 53.170 44.480 33.560 1.00 0.00 H +ATOM 5510 HD2 PRO A 356 51.380 44.760 33.490 1.00 0.00 H +ATOM 5511 CG PRO A 356 52.000 43.160 34.870 1.00 0.00 C +ATOM 5512 HG3 PRO A 356 52.750 43.490 35.650 1.00 0.00 H +ATOM 5513 HG2 PRO A 356 50.970 43.310 35.300 1.00 0.00 H +ATOM 5514 CB PRO A 356 52.220 41.710 34.470 1.00 0.00 C +ATOM 5515 HB3 PRO A 356 53.280 41.410 34.670 1.00 0.00 H +ATOM 5516 HB2 PRO A 356 51.550 41.030 35.060 1.00 0.00 H +ATOM 5517 CA PRO A 356 51.900 41.630 32.980 1.00 0.00 C +ATOM 5518 HA PRO A 356 52.620 40.970 32.480 1.00 0.00 H +ATOM 5519 C PRO A 356 50.490 41.090 32.790 1.00 0.00 C +ATOM 5520 O PRO A 356 49.560 41.900 32.810 1.00 0.00 O +ATOM 5521 N PRO A 357 50.260 39.790 32.610 1.00 0.00 N +ATOM 5522 CD PRO A 357 51.310 38.820 32.880 1.00 0.00 C +ATOM 5523 HD3 PRO A 357 52.050 38.760 32.010 1.00 0.00 H +ATOM 5524 HD2 PRO A 357 51.910 39.100 33.810 1.00 0.00 H +ATOM 5525 CG PRO A 357 50.540 37.520 33.060 1.00 0.00 C +ATOM 5526 HG3 PRO A 357 51.150 36.640 32.710 1.00 0.00 H +ATOM 5527 HG2 PRO A 357 50.290 37.350 34.140 1.00 0.00 H +ATOM 5528 CB PRO A 357 49.270 37.660 32.230 1.00 0.00 C +ATOM 5529 HB3 PRO A 357 49.410 37.270 31.170 1.00 0.00 H +ATOM 5530 HB2 PRO A 357 48.400 37.080 32.690 1.00 0.00 H +ATOM 5531 CA PRO A 357 49.000 39.160 32.250 1.00 0.00 C +ATOM 5532 HA PRO A 357 48.700 39.500 31.260 1.00 0.00 H +ATOM 5533 C PRO A 357 47.910 39.470 33.260 1.00 0.00 C +ATOM 5534 O PRO A 357 48.100 39.510 34.480 1.00 0.00 O +ATOM 5535 N GLY A 358 46.740 39.830 32.720 1.00 0.00 N +ATOM 5536 H GLY A 358 46.620 39.770 31.720 1.00 0.00 H +ATOM 5537 CA GLY A 358 45.630 40.300 33.520 1.00 0.00 C +ATOM 5538 HA3 GLY A 358 44.780 40.030 33.030 1.00 0.00 H +ATOM 5539 HA2 GLY A 358 45.700 39.830 34.420 1.00 0.00 H +ATOM 5540 C GLY A 358 45.540 41.790 33.790 1.00 0.00 C +ATOM 5541 O GLY A 358 44.470 42.290 34.140 1.00 0.00 O +ATOM 5542 N VAL A 359 46.640 42.530 33.640 1.00 0.00 N +ATOM 5543 H VAL A 359 47.520 42.060 33.510 1.00 0.00 H +ATOM 5544 CA VAL A 359 46.680 43.980 33.640 1.00 0.00 C +ATOM 5545 HA VAL A 359 45.760 44.340 34.100 1.00 0.00 H +ATOM 5546 CB VAL A 359 47.860 44.610 34.360 1.00 0.00 C +ATOM 5547 HB VAL A 359 48.790 44.210 33.970 1.00 0.00 H +ATOM 5548 CG1 VAL A 359 47.890 46.140 34.290 1.00 0.00 C +ATOM 5549 HG11 VAL A 359 46.920 46.530 34.600 1.00 0.00 H +ATOM 5550 HG12 VAL A 359 48.660 46.520 34.950 1.00 0.00 H +ATOM 5551 HG13 VAL A 359 48.100 46.440 33.260 1.00 0.00 H +ATOM 5552 CG2 VAL A 359 47.710 44.230 35.830 1.00 0.00 C +ATOM 5553 HG21 VAL A 359 46.940 44.850 36.300 1.00 0.00 H +ATOM 5554 HG22 VAL A 359 47.410 43.180 35.910 1.00 0.00 H +ATOM 5555 HG23 VAL A 359 48.650 44.380 36.350 1.00 0.00 H +ATOM 5556 C VAL A 359 46.700 44.440 32.190 1.00 0.00 C +ATOM 5557 O VAL A 359 47.750 44.670 31.580 1.00 0.00 O +ATOM 5558 N GLU A 360 45.490 44.600 31.660 1.00 0.00 N +ATOM 5559 H GLU A 360 44.680 44.590 32.260 1.00 0.00 H +ATOM 5560 CA GLU A 360 45.270 44.800 30.240 1.00 0.00 C +ATOM 5561 HA GLU A 360 46.030 44.260 29.670 1.00 0.00 H +ATOM 5562 CB GLU A 360 43.880 44.240 29.940 1.00 0.00 C +ATOM 5563 HB3 GLU A 360 43.200 44.730 30.570 1.00 0.00 H +ATOM 5564 HB2 GLU A 360 43.670 44.430 28.930 1.00 0.00 H +ATOM 5565 CG GLU A 360 43.760 42.740 30.180 1.00 0.00 C +ATOM 5566 HG3 GLU A 360 43.950 42.560 31.190 1.00 0.00 H +ATOM 5567 HG2 GLU A 360 42.790 42.460 29.960 1.00 0.00 H +ATOM 5568 CD GLU A 360 44.700 41.860 29.360 1.00 0.00 C +ATOM 5569 OE1 GLU A 360 45.820 41.490 29.780 1.00 0.00 O +ATOM 5570 OE2 GLU A 360 44.260 41.460 28.270 1.00 0.00 O +ATOM 5571 C GLU A 360 45.210 46.250 29.800 1.00 0.00 C +ATOM 5572 O GLU A 360 45.150 46.540 28.610 1.00 0.00 O +ATOM 5573 N MET A 361 45.390 47.210 30.710 1.00 0.00 N +ATOM 5574 H MET A 361 45.530 46.940 31.670 1.00 0.00 H +ATOM 5575 CA MET A 361 45.400 48.640 30.440 1.00 0.00 C +ATOM 5576 HA MET A 361 46.150 48.840 29.680 1.00 0.00 H +ATOM 5577 CB MET A 361 44.020 49.000 29.890 1.00 0.00 C +ATOM 5578 HB3 MET A 361 43.860 48.400 29.100 1.00 0.00 H +ATOM 5579 HB2 MET A 361 43.370 48.830 30.620 1.00 0.00 H +ATOM 5580 CG MET A 361 43.790 50.430 29.400 1.00 0.00 C +ATOM 5581 HG3 MET A 361 44.080 51.100 30.170 1.00 0.00 H +ATOM 5582 HG2 MET A 361 44.470 50.630 28.610 1.00 0.00 H +ATOM 5583 SD MET A 361 42.120 50.850 28.860 1.00 0.00 S +ATOM 5584 CE MET A 361 42.480 52.530 28.300 1.00 0.00 C +ATOM 5585 HE1 MET A 361 41.570 52.990 27.910 1.00 0.00 H +ATOM 5586 HE2 MET A 361 42.860 53.120 29.130 1.00 0.00 H +ATOM 5587 HE3 MET A 361 43.230 52.500 27.510 1.00 0.00 H +ATOM 5588 C MET A 361 45.800 49.340 31.730 1.00 0.00 C +ATOM 5589 O MET A 361 45.560 48.850 32.830 1.00 0.00 O +ATOM 5590 N VAL A 362 46.360 50.550 31.660 1.00 0.00 N +ATOM 5591 H VAL A 362 46.560 50.900 30.730 1.00 0.00 H +ATOM 5592 CA VAL A 362 46.730 51.460 32.720 1.00 0.00 C +ATOM 5593 HA VAL A 362 46.320 51.090 33.670 1.00 0.00 H +ATOM 5594 CB VAL A 362 48.250 51.470 32.800 1.00 0.00 C +ATOM 5595 HB VAL A 362 48.650 51.730 31.820 1.00 0.00 H +ATOM 5596 CG1 VAL A 362 48.790 52.450 33.830 1.00 0.00 C +ATOM 5597 HG11 VAL A 362 49.880 52.420 33.830 1.00 0.00 H +ATOM 5598 HG12 VAL A 362 48.460 53.460 33.580 1.00 0.00 H +ATOM 5599 HG13 VAL A 362 48.420 52.180 34.820 1.00 0.00 H +ATOM 5600 CG2 VAL A 362 48.770 50.090 33.180 1.00 0.00 C +ATOM 5601 HG21 VAL A 362 49.790 50.170 33.560 1.00 0.00 H +ATOM 5602 HG22 VAL A 362 48.130 49.660 33.960 1.00 0.00 H +ATOM 5603 HG23 VAL A 362 48.760 49.440 32.310 1.00 0.00 H +ATOM 5604 C VAL A 362 46.200 52.870 32.470 1.00 0.00 C +ATOM 5605 O VAL A 362 46.290 53.370 31.350 1.00 0.00 O +ATOM 5606 N MET A 363 45.660 53.490 33.530 1.00 0.00 N +ATOM 5607 H MET A 363 45.670 53.050 34.440 1.00 0.00 H +ATOM 5608 CA MET A 363 45.050 54.790 33.370 1.00 0.00 C +ATOM 5609 HA MET A 363 44.700 54.920 32.350 1.00 0.00 H +ATOM 5610 CB MET A 363 43.880 54.820 34.350 1.00 0.00 C +ATOM 5611 HB3 MET A 363 44.180 54.390 35.370 1.00 0.00 H +ATOM 5612 HB2 MET A 363 43.500 55.880 34.520 1.00 0.00 H +ATOM 5613 CG MET A 363 42.830 53.950 33.670 1.00 0.00 C +ATOM 5614 HG3 MET A 363 43.250 53.060 33.500 1.00 0.00 H +ATOM 5615 HG2 MET A 363 42.110 53.780 34.340 1.00 0.00 H +ATOM 5616 SD MET A 363 42.010 54.450 32.130 1.00 0.00 S +ATOM 5617 CE MET A 363 41.080 55.910 32.660 1.00 0.00 C +ATOM 5618 HE1 MET A 363 40.040 55.640 32.810 1.00 0.00 H +ATOM 5619 HE2 MET A 363 41.500 56.280 33.600 1.00 0.00 H +ATOM 5620 HE3 MET A 363 41.150 56.680 31.900 1.00 0.00 H +ATOM 5621 C MET A 363 46.050 55.880 33.730 1.00 0.00 C +ATOM 5622 O MET A 363 47.040 55.690 34.430 1.00 0.00 O +ATOM 5623 N PRO A 364 45.870 57.110 33.230 1.00 0.00 N +ATOM 5624 CD PRO A 364 44.840 57.460 32.270 1.00 0.00 C +ATOM 5625 HD3 PRO A 364 44.850 56.770 31.370 1.00 0.00 H +ATOM 5626 HD2 PRO A 364 43.810 57.400 32.730 1.00 0.00 H +ATOM 5627 CG PRO A 364 45.200 58.890 31.870 1.00 0.00 C +ATOM 5628 HG3 PRO A 364 45.880 58.910 30.970 1.00 0.00 H +ATOM 5629 HG2 PRO A 364 44.270 59.490 31.620 1.00 0.00 H +ATOM 5630 CB PRO A 364 45.900 59.460 33.100 1.00 0.00 C +ATOM 5631 HB3 PRO A 364 46.710 60.160 32.800 1.00 0.00 H +ATOM 5632 HB2 PRO A 364 45.170 60.030 33.740 1.00 0.00 H +ATOM 5633 CA PRO A 364 46.470 58.270 33.860 1.00 0.00 C +ATOM 5634 HA PRO A 364 47.550 58.240 33.720 1.00 0.00 H +ATOM 5635 C PRO A 364 46.160 58.310 35.350 1.00 0.00 C +ATOM 5636 O PRO A 364 45.030 58.030 35.730 1.00 0.00 O +ATOM 5637 N GLY A 365 47.140 58.750 36.140 1.00 0.00 N +ATOM 5638 H GLY A 365 47.990 59.120 35.730 1.00 0.00 H +ATOM 5639 CA GLY A 365 47.070 58.740 37.590 1.00 0.00 C +ATOM 5640 HA3 GLY A 365 47.730 59.440 37.950 1.00 0.00 H +ATOM 5641 HA2 GLY A 365 46.100 58.980 37.860 1.00 0.00 H +ATOM 5642 C GLY A 365 47.410 57.410 38.260 1.00 0.00 C +ATOM 5643 O GLY A 365 47.420 57.340 39.480 1.00 0.00 O +ATOM 5644 N ASP A 366 47.660 56.330 37.520 1.00 0.00 N +ATOM 5645 H ASP A 366 47.680 56.380 36.510 1.00 0.00 H +ATOM 5646 CA ASP A 366 47.900 55.050 38.150 1.00 0.00 C +ATOM 5647 HA ASP A 366 47.260 55.000 39.040 1.00 0.00 H +ATOM 5648 CB ASP A 366 47.580 53.820 37.300 1.00 0.00 C +ATOM 5649 HB3 ASP A 366 47.980 53.980 36.370 1.00 0.00 H +ATOM 5650 HB2 ASP A 366 48.030 53.010 37.740 1.00 0.00 H +ATOM 5651 CG ASP A 366 46.110 53.470 37.110 1.00 0.00 C +ATOM 5652 OD1 ASP A 366 45.220 54.130 37.690 1.00 0.00 O +ATOM 5653 OD2 ASP A 366 45.800 52.570 36.290 1.00 0.00 O +ATOM 5654 C ASP A 366 49.340 54.950 38.620 1.00 0.00 C +ATOM 5655 O ASP A 366 50.250 55.440 37.950 1.00 0.00 O +ATOM 5656 N ASN A 367 49.660 54.140 39.630 1.00 0.00 N +ATOM 5657 H ASN A 367 48.880 53.800 40.180 1.00 0.00 H +ATOM 5658 CA ASN A 367 50.930 53.630 40.110 1.00 0.00 C +ATOM 5659 HA ASN A 367 51.740 54.180 39.640 1.00 0.00 H +ATOM 5660 CB ASN A 367 51.010 53.780 41.620 1.00 0.00 C +ATOM 5661 HB3 ASN A 367 50.040 53.550 42.070 1.00 0.00 H +ATOM 5662 HB2 ASN A 367 51.740 53.080 42.030 1.00 0.00 H +ATOM 5663 CG ASN A 367 51.420 55.200 42.000 1.00 0.00 C +ATOM 5664 OD1 ASN A 367 52.550 55.610 41.720 1.00 0.00 O +ATOM 5665 ND2 ASN A 367 50.540 56.030 42.570 1.00 0.00 N +ATOM 5666 HD21 ASN A 367 49.600 55.710 42.770 1.00 0.00 H +ATOM 5667 HD22 ASN A 367 50.820 56.970 42.820 1.00 0.00 H +ATOM 5668 C ASN A 367 51.000 52.170 39.670 1.00 0.00 C +ATOM 5669 O ASN A 367 50.080 51.420 40.000 1.00 0.00 O +ATOM 5670 N VAL A 368 51.980 51.700 38.910 1.00 0.00 N +ATOM 5671 H VAL A 368 52.780 52.280 38.710 1.00 0.00 H +ATOM 5672 CA VAL A 368 51.970 50.370 38.330 1.00 0.00 C +ATOM 5673 HA VAL A 368 51.350 49.730 38.960 1.00 0.00 H +ATOM 5674 CB VAL A 368 51.380 50.380 36.930 1.00 0.00 C +ATOM 5675 HB VAL A 368 51.830 49.530 36.400 1.00 0.00 H +ATOM 5676 CG1 VAL A 368 49.870 50.150 36.870 1.00 0.00 C +ATOM 5677 HG11 VAL A 368 49.540 50.190 35.830 1.00 0.00 H +ATOM 5678 HG12 VAL A 368 49.630 49.170 37.290 1.00 0.00 H +ATOM 5679 HG13 VAL A 368 49.360 50.930 37.440 1.00 0.00 H +ATOM 5680 CG2 VAL A 368 51.670 51.610 36.070 1.00 0.00 C +ATOM 5681 HG21 VAL A 368 51.470 51.380 35.030 1.00 0.00 H +ATOM 5682 HG22 VAL A 368 51.030 52.430 36.390 1.00 0.00 H +ATOM 5683 HG23 VAL A 368 52.710 51.890 36.190 1.00 0.00 H +ATOM 5684 C VAL A 368 53.360 49.750 38.270 1.00 0.00 C +ATOM 5685 O VAL A 368 54.340 50.490 38.220 1.00 0.00 O +ATOM 5686 N THR A 369 53.460 48.420 38.180 1.00 0.00 N +ATOM 5687 H THR A 369 52.640 47.860 38.320 1.00 0.00 H +ATOM 5688 CA THR A 369 54.700 47.720 37.910 1.00 0.00 C +ATOM 5689 HA THR A 369 55.510 48.440 37.770 1.00 0.00 H +ATOM 5690 CB THR A 369 55.080 46.730 39.000 1.00 0.00 C +ATOM 5691 HB THR A 369 54.270 46.020 39.170 1.00 0.00 H +ATOM 5692 CG2 THR A 369 56.400 45.990 38.820 1.00 0.00 C +ATOM 5693 HG21 THR A 369 56.730 45.590 39.780 1.00 0.00 H +ATOM 5694 HG22 THR A 369 56.260 45.160 38.120 1.00 0.00 H +ATOM 5695 HG23 THR A 369 57.150 46.670 38.430 1.00 0.00 H +ATOM 5696 OG1 THR A 369 55.350 47.450 40.180 1.00 0.00 O +ATOM 5697 HG1 THR A 369 54.510 47.780 40.530 1.00 0.00 H +ATOM 5698 C THR A 369 54.470 46.970 36.600 1.00 0.00 C +ATOM 5699 O THR A 369 53.510 46.240 36.330 1.00 0.00 O +ATOM 5700 N PHE A 370 55.410 47.060 35.660 1.00 0.00 N +ATOM 5701 H PHE A 370 56.270 47.510 35.930 1.00 0.00 H +ATOM 5702 CA PHE A 370 55.370 46.610 34.280 1.00 0.00 C +ATOM 5703 HA PHE A 370 54.950 45.610 34.290 1.00 0.00 H +ATOM 5704 CB PHE A 370 54.470 47.460 33.400 1.00 0.00 C +ATOM 5705 HB3 PHE A 370 54.460 47.040 32.450 1.00 0.00 H +ATOM 5706 HB2 PHE A 370 53.490 47.380 33.760 1.00 0.00 H +ATOM 5707 CG PHE A 370 54.780 48.930 33.260 1.00 0.00 C +ATOM 5708 CD1 PHE A 370 56.050 49.360 32.840 1.00 0.00 C +ATOM 5709 HD1 PHE A 370 56.850 48.650 32.760 1.00 0.00 H +ATOM 5710 CE1 PHE A 370 56.270 50.710 32.540 1.00 0.00 C +ATOM 5711 HE1 PHE A 370 57.220 51.030 32.160 1.00 0.00 H +ATOM 5712 CZ PHE A 370 55.240 51.630 32.740 1.00 0.00 C +ATOM 5713 HZ PHE A 370 55.420 52.680 32.550 1.00 0.00 H +ATOM 5714 CE2 PHE A 370 53.970 51.230 33.190 1.00 0.00 C +ATOM 5715 HE2 PHE A 370 53.180 51.950 33.320 1.00 0.00 H +ATOM 5716 CD2 PHE A 370 53.760 49.880 33.470 1.00 0.00 C +ATOM 5717 HD2 PHE A 370 52.810 49.550 33.850 1.00 0.00 H +ATOM 5718 C PHE A 370 56.810 46.480 33.800 1.00 0.00 C +ATOM 5719 O PHE A 370 57.730 47.110 34.330 1.00 0.00 O +ATOM 5720 N THR A 371 57.000 45.660 32.760 1.00 0.00 N +ATOM 5721 H THR A 371 56.200 45.190 32.370 1.00 0.00 H +ATOM 5722 CA THR A 371 58.270 45.380 32.120 1.00 0.00 C +ATOM 5723 HA THR A 371 59.070 45.590 32.830 1.00 0.00 H +ATOM 5724 CB THR A 371 58.260 43.880 31.840 1.00 0.00 C +ATOM 5725 HB THR A 371 57.310 43.610 31.380 1.00 0.00 H +ATOM 5726 CG2 THR A 371 59.390 43.480 30.900 1.00 0.00 C +ATOM 5727 HG21 THR A 371 59.490 42.390 30.890 1.00 0.00 H +ATOM 5728 HG22 THR A 371 59.170 43.830 29.890 1.00 0.00 H +ATOM 5729 HG23 THR A 371 60.320 43.930 31.240 1.00 0.00 H +ATOM 5730 OG1 THR A 371 58.400 43.130 33.030 1.00 0.00 O +ATOM 5731 HG1 THR A 371 57.800 43.490 33.690 1.00 0.00 H +ATOM 5732 C THR A 371 58.470 46.250 30.890 1.00 0.00 C +ATOM 5733 O THR A 371 57.550 46.320 30.070 1.00 0.00 O +ATOM 5734 N VAL A 372 59.600 46.930 30.700 1.00 0.00 N +ATOM 5735 H VAL A 372 60.250 46.980 31.470 1.00 0.00 H +ATOM 5736 CA VAL A 372 60.000 47.630 29.500 1.00 0.00 C +ATOM 5737 HA VAL A 372 59.130 47.680 28.840 1.00 0.00 H +ATOM 5738 CB VAL A 372 60.420 49.070 29.800 1.00 0.00 C +ATOM 5739 HB VAL A 372 61.190 49.040 30.570 1.00 0.00 H +ATOM 5740 CG1 VAL A 372 60.990 49.790 28.580 1.00 0.00 C +ATOM 5741 HG11 VAL A 372 61.150 50.840 28.820 1.00 0.00 H +ATOM 5742 HG12 VAL A 372 61.930 49.330 28.300 1.00 0.00 H +ATOM 5743 HG13 VAL A 372 60.280 49.710 27.750 1.00 0.00 H +ATOM 5744 CG2 VAL A 372 59.290 49.960 30.320 1.00 0.00 C +ATOM 5745 HG21 VAL A 372 59.680 50.940 30.560 1.00 0.00 H +ATOM 5746 HG22 VAL A 372 58.520 50.050 29.550 1.00 0.00 H +ATOM 5747 HG23 VAL A 372 58.850 49.510 31.210 1.00 0.00 H +ATOM 5748 C VAL A 372 61.060 46.800 28.780 1.00 0.00 C +ATOM 5749 O VAL A 372 61.930 46.250 29.450 1.00 0.00 O +ATOM 5750 N GLU A 373 61.050 46.780 27.450 1.00 0.00 N +ATOM 5751 H GLU A 373 60.220 47.090 26.970 1.00 0.00 H +ATOM 5752 CA GLU A 373 62.150 46.360 26.600 1.00 0.00 C +ATOM 5753 HA GLU A 373 63.010 46.090 27.210 1.00 0.00 H +ATOM 5754 CB GLU A 373 61.660 45.140 25.830 1.00 0.00 C +ATOM 5755 HB3 GLU A 373 61.280 44.360 26.530 1.00 0.00 H +ATOM 5756 HB2 GLU A 373 60.830 45.420 25.140 1.00 0.00 H +ATOM 5757 CG GLU A 373 62.850 44.610 25.040 1.00 0.00 C +ATOM 5758 HG3 GLU A 373 63.090 45.280 24.140 1.00 0.00 H +ATOM 5759 HG2 GLU A 373 63.800 44.600 25.670 1.00 0.00 H +ATOM 5760 CD GLU A 373 62.440 43.210 24.600 1.00 0.00 C +ATOM 5761 OE1 GLU A 373 61.730 43.090 23.580 1.00 0.00 O +ATOM 5762 OE2 GLU A 373 62.850 42.170 25.160 1.00 0.00 O +ATOM 5763 C GLU A 373 62.510 47.510 25.670 1.00 0.00 C +ATOM 5764 O GLU A 373 61.680 47.890 24.850 1.00 0.00 O +ATOM 5765 N LEU A 374 63.770 47.960 25.700 1.00 0.00 N +ATOM 5766 H LEU A 374 64.460 47.490 26.270 1.00 0.00 H +ATOM 5767 CA LEU A 374 64.200 49.100 24.920 1.00 0.00 C +ATOM 5768 HA LEU A 374 63.400 49.840 24.870 1.00 0.00 H +ATOM 5769 CB LEU A 374 65.440 49.730 25.550 1.00 0.00 C +ATOM 5770 HB3 LEU A 374 66.200 48.970 25.660 1.00 0.00 H +ATOM 5771 HB2 LEU A 374 65.800 50.520 24.910 1.00 0.00 H +ATOM 5772 CG LEU A 374 65.110 50.310 26.920 1.00 0.00 C +ATOM 5773 HG LEU A 374 64.550 49.540 27.450 1.00 0.00 H +ATOM 5774 CD1 LEU A 374 66.390 50.540 27.720 1.00 0.00 C +ATOM 5775 HD11 LEU A 374 66.950 51.370 27.280 1.00 0.00 H +ATOM 5776 HD12 LEU A 374 66.140 50.780 28.750 1.00 0.00 H +ATOM 5777 HD13 LEU A 374 67.010 49.640 27.690 1.00 0.00 H +ATOM 5778 CD2 LEU A 374 64.220 51.540 26.870 1.00 0.00 C +ATOM 5779 HD21 LEU A 374 63.260 51.280 26.420 1.00 0.00 H +ATOM 5780 HD22 LEU A 374 64.050 51.910 27.880 1.00 0.00 H +ATOM 5781 HD23 LEU A 374 64.700 52.320 26.280 1.00 0.00 H +ATOM 5782 C LEU A 374 64.570 48.650 23.510 1.00 0.00 C +ATOM 5783 O LEU A 374 64.950 47.490 23.360 1.00 0.00 O +ATOM 5784 N ILE A 375 64.590 49.540 22.510 1.00 0.00 N +ATOM 5785 H ILE A 375 64.320 50.490 22.710 1.00 0.00 H +ATOM 5786 CA ILE A 375 64.960 49.240 21.140 1.00 0.00 C +ATOM 5787 HA ILE A 375 64.580 48.240 20.920 1.00 0.00 H +ATOM 5788 CB ILE A 375 64.280 50.210 20.190 1.00 0.00 C +ATOM 5789 HB ILE A 375 64.570 49.880 19.190 1.00 0.00 H +ATOM 5790 CG2 ILE A 375 62.750 50.160 20.180 1.00 0.00 C +ATOM 5791 HG21 ILE A 375 62.360 50.590 21.100 1.00 0.00 H +ATOM 5792 HG22 ILE A 375 62.370 50.720 19.320 1.00 0.00 H +ATOM 5793 HG23 ILE A 375 62.420 49.120 20.100 1.00 0.00 H +ATOM 5794 CG1 ILE A 375 64.810 51.640 20.300 1.00 0.00 C +ATOM 5795 HG13 ILE A 375 64.200 52.150 20.980 1.00 0.00 H +ATOM 5796 HG12 ILE A 375 65.790 51.590 20.640 1.00 0.00 H +ATOM 5797 CD1 ILE A 375 64.810 52.420 18.990 1.00 0.00 C +ATOM 5798 HD11 ILE A 375 63.800 52.450 18.580 1.00 0.00 H +ATOM 5799 HD12 ILE A 375 65.150 53.440 19.180 1.00 0.00 H +ATOM 5800 HD13 ILE A 375 65.480 51.940 18.280 1.00 0.00 H +ATOM 5801 C ILE A 375 66.470 49.180 21.010 1.00 0.00 C +ATOM 5802 O ILE A 375 66.900 48.900 19.890 1.00 0.00 O +ATOM 5803 N LYS A 376 67.290 49.490 22.020 1.00 0.00 N +ATOM 5804 H LYS A 376 66.850 49.590 22.930 1.00 0.00 H +ATOM 5805 CA LYS A 376 68.720 49.710 22.050 1.00 0.00 C +ATOM 5806 HA LYS A 376 69.180 49.020 21.340 1.00 0.00 H +ATOM 5807 CB LYS A 376 69.100 51.130 21.640 1.00 0.00 C +ATOM 5808 HB3 LYS A 376 68.500 51.800 22.180 1.00 0.00 H +ATOM 5809 HB2 LYS A 376 70.110 51.280 21.860 1.00 0.00 H +ATOM 5810 CG LYS A 376 68.890 51.410 20.150 1.00 0.00 C +ATOM 5811 HG3 LYS A 376 69.440 50.690 19.590 1.00 0.00 H +ATOM 5812 HG2 LYS A 376 67.850 51.330 19.930 1.00 0.00 H +ATOM 5813 CD LYS A 376 69.370 52.800 19.760 1.00 0.00 C +ATOM 5814 HD3 LYS A 376 68.900 53.500 20.390 1.00 0.00 H +ATOM 5815 HD2 LYS A 376 70.420 52.840 19.890 1.00 0.00 H +ATOM 5816 CE LYS A 376 69.060 53.180 18.310 1.00 0.00 C +ATOM 5817 HE3 LYS A 376 69.800 52.740 17.670 1.00 0.00 H +ATOM 5818 HE2 LYS A 376 68.100 52.770 18.040 1.00 0.00 H +ATOM 5819 NZ LYS A 376 69.040 54.630 18.110 1.00 0.00 N +ATOM 5820 HZ1 LYS A 376 68.290 55.040 18.660 1.00 0.00 H +ATOM 5821 HZ2 LYS A 376 69.920 55.030 18.410 1.00 0.00 H +ATOM 5822 HZ3 LYS A 376 68.890 54.840 17.130 1.00 0.00 H +ATOM 5823 C LYS A 376 69.260 49.370 23.440 1.00 0.00 C +ATOM 5824 O LYS A 376 68.540 49.620 24.400 1.00 0.00 O +ATOM 5825 N PRO A 377 70.510 48.950 23.610 1.00 0.00 N +ATOM 5826 CD PRO A 377 71.410 48.390 22.620 1.00 0.00 C +ATOM 5827 HD3 PRO A 377 70.850 47.980 21.700 1.00 0.00 H +ATOM 5828 HD2 PRO A 377 72.170 49.160 22.220 1.00 0.00 H +ATOM 5829 CG PRO A 377 72.080 47.280 23.430 1.00 0.00 C +ATOM 5830 HG3 PRO A 377 71.460 46.320 23.440 1.00 0.00 H +ATOM 5831 HG2 PRO A 377 73.100 47.000 22.990 1.00 0.00 H +ATOM 5832 CB PRO A 377 72.210 47.880 24.820 1.00 0.00 C +ATOM 5833 HB3 PRO A 377 72.190 47.070 25.610 1.00 0.00 H +ATOM 5834 HB2 PRO A 377 73.180 48.440 24.930 1.00 0.00 H +ATOM 5835 CA PRO A 377 71.020 48.810 24.970 1.00 0.00 C +ATOM 5836 HA PRO A 377 70.260 48.360 25.600 1.00 0.00 H +ATOM 5837 C PRO A 377 71.440 50.160 25.550 1.00 0.00 C +ATOM 5838 O PRO A 377 72.040 50.960 24.850 1.00 0.00 O +ATOM 5839 N VAL A 378 71.230 50.270 26.860 1.00 0.00 N +ATOM 5840 H VAL A 378 70.760 49.530 27.370 1.00 0.00 H +ATOM 5841 CA VAL A 378 71.660 51.430 27.610 1.00 0.00 C +ATOM 5842 HA VAL A 378 72.460 51.910 27.040 1.00 0.00 H +ATOM 5843 CB VAL A 378 70.500 52.420 27.690 1.00 0.00 C +ATOM 5844 HB VAL A 378 70.960 53.280 28.180 1.00 0.00 H +ATOM 5845 CG1 VAL A 378 70.040 53.020 26.360 1.00 0.00 C +ATOM 5846 HG11 VAL A 378 69.460 53.920 26.550 1.00 0.00 H +ATOM 5847 HG12 VAL A 378 70.910 53.270 25.750 1.00 0.00 H +ATOM 5848 HG13 VAL A 378 69.420 52.290 25.840 1.00 0.00 H +ATOM 5849 CG2 VAL A 378 69.390 52.050 28.670 1.00 0.00 C +ATOM 5850 HG21 VAL A 378 69.810 51.930 29.670 1.00 0.00 H +ATOM 5851 HG22 VAL A 378 68.640 52.840 28.690 1.00 0.00 H +ATOM 5852 HG23 VAL A 378 68.930 51.120 28.350 1.00 0.00 H +ATOM 5853 C VAL A 378 72.180 51.210 29.030 1.00 0.00 C +ATOM 5854 O VAL A 378 71.830 50.210 29.650 1.00 0.00 O +ATOM 5855 N ALA A 379 73.010 52.130 29.530 1.00 0.00 N +ATOM 5856 H ALA A 379 73.260 52.960 29.000 1.00 0.00 H +ATOM 5857 CA ALA A 379 73.550 51.940 30.860 1.00 0.00 C +ATOM 5858 HA ALA A 379 73.890 50.910 30.950 1.00 0.00 H +ATOM 5859 CB ALA A 379 74.730 52.880 31.080 1.00 0.00 C +ATOM 5860 HB1 ALA A 379 74.480 53.860 30.670 1.00 0.00 H +ATOM 5861 HB2 ALA A 379 74.930 52.970 32.150 1.00 0.00 H +ATOM 5862 HB3 ALA A 379 75.610 52.490 30.570 1.00 0.00 H +ATOM 5863 C ALA A 379 72.410 52.180 31.850 1.00 0.00 C +ATOM 5864 O ALA A 379 71.670 53.150 31.710 1.00 0.00 O +ATOM 5865 N LEU A 380 72.230 51.270 32.810 1.00 0.00 N +ATOM 5866 H LEU A 380 72.940 50.550 32.920 1.00 0.00 H +ATOM 5867 CA LEU A 380 71.120 51.200 33.720 1.00 0.00 C +ATOM 5868 HA LEU A 380 70.710 52.200 33.870 1.00 0.00 H +ATOM 5869 CB LEU A 380 70.050 50.300 33.100 1.00 0.00 C +ATOM 5870 HB3 LEU A 380 70.530 49.570 32.490 1.00 0.00 H +ATOM 5871 HB2 LEU A 380 69.500 49.820 33.890 1.00 0.00 H +ATOM 5872 CG LEU A 380 69.070 51.100 32.240 1.00 0.00 C +ATOM 5873 HG LEU A 380 69.580 51.950 31.780 1.00 0.00 H +ATOM 5874 CD1 LEU A 380 68.390 50.240 31.180 1.00 0.00 C +ATOM 5875 HD11 LEU A 380 67.810 50.880 30.510 1.00 0.00 H +ATOM 5876 HD12 LEU A 380 69.150 49.710 30.600 1.00 0.00 H +ATOM 5877 HD13 LEU A 380 67.730 49.520 31.660 1.00 0.00 H +ATOM 5878 CD2 LEU A 380 67.920 51.580 33.120 1.00 0.00 C +ATOM 5879 HD21 LEU A 380 68.280 52.330 33.820 1.00 0.00 H +ATOM 5880 HD22 LEU A 380 67.140 52.010 32.500 1.00 0.00 H +ATOM 5881 HD23 LEU A 380 67.510 50.740 33.680 1.00 0.00 H +ATOM 5882 C LEU A 380 71.640 50.670 35.050 1.00 0.00 C +ATOM 5883 O LEU A 380 72.560 49.870 35.150 1.00 0.00 O +ATOM 5884 N GLU A 381 70.820 51.100 36.010 1.00 0.00 N +ATOM 5885 H GLU A 381 70.000 51.660 35.810 1.00 0.00 H +ATOM 5886 CA GLU A 381 71.130 50.750 37.380 1.00 0.00 C +ATOM 5887 HA GLU A 381 71.680 49.800 37.410 1.00 0.00 H +ATOM 5888 CB GLU A 381 72.030 51.880 37.890 1.00 0.00 C +ATOM 5889 HB3 GLU A 381 71.580 52.760 37.630 1.00 0.00 H +ATOM 5890 HB2 GLU A 381 72.100 51.780 38.900 1.00 0.00 H +ATOM 5891 CG GLU A 381 73.450 51.910 37.340 1.00 0.00 C +ATOM 5892 HG3 GLU A 381 74.010 50.970 37.600 1.00 0.00 H +ATOM 5893 HG2 GLU A 381 73.450 51.980 36.220 1.00 0.00 H +ATOM 5894 CD GLU A 381 74.140 53.130 37.960 1.00 0.00 C +ATOM 5895 OE1 GLU A 381 73.910 53.520 39.120 1.00 0.00 O +ATOM 5896 OE2 GLU A 381 74.800 53.840 37.170 1.00 0.00 O +ATOM 5897 C GLU A 381 69.890 50.660 38.250 1.00 0.00 C +ATOM 5898 O GLU A 381 69.000 51.510 38.140 1.00 0.00 O +ATOM 5899 N GLU A 382 69.670 49.570 38.990 1.00 0.00 N +ATOM 5900 H GLU A 382 70.280 48.770 38.890 1.00 0.00 H +ATOM 5901 CA GLU A 382 68.580 49.470 39.940 1.00 0.00 C +ATOM 5902 HA GLU A 382 67.640 49.550 39.400 1.00 0.00 H +ATOM 5903 CB GLU A 382 68.690 48.080 40.550 1.00 0.00 C +ATOM 5904 HB3 GLU A 382 69.690 47.890 40.750 1.00 0.00 H +ATOM 5905 HB2 GLU A 382 68.130 48.080 41.430 1.00 0.00 H +ATOM 5906 CG GLU A 382 68.160 46.960 39.660 1.00 0.00 C +ATOM 5907 HG3 GLU A 382 67.140 47.040 39.630 1.00 0.00 H +ATOM 5908 HG2 GLU A 382 68.550 47.110 38.720 1.00 0.00 H +ATOM 5909 CD GLU A 382 68.490 45.530 40.070 1.00 0.00 C +ATOM 5910 OE1 GLU A 382 69.080 45.250 41.140 1.00 0.00 O +ATOM 5911 OE2 GLU A 382 68.170 44.610 39.290 1.00 0.00 O +ATOM 5912 C GLU A 382 68.640 50.610 40.960 1.00 0.00 C +ATOM 5913 O GLU A 382 69.520 50.650 41.820 1.00 0.00 O +ATOM 5914 N GLY A 383 67.640 51.480 40.820 1.00 0.00 N +ATOM 5915 H GLY A 383 66.970 51.310 40.090 1.00 0.00 H +ATOM 5916 CA GLY A 383 67.410 52.680 41.600 1.00 0.00 C +ATOM 5917 HA3 GLY A 383 66.420 52.640 42.030 1.00 0.00 H +ATOM 5918 HA2 GLY A 383 68.140 52.720 42.400 1.00 0.00 H +ATOM 5919 C GLY A 383 67.540 53.930 40.740 1.00 0.00 C +ATOM 5920 O GLY A 383 67.450 54.960 41.400 1.00 0.00 O +ATOM 5921 N LEU A 384 67.650 53.880 39.410 1.00 0.00 N +ATOM 5922 H LEU A 384 67.790 52.980 38.980 1.00 0.00 H +ATOM 5923 CA LEU A 384 67.590 55.010 38.510 1.00 0.00 C +ATOM 5924 HA LEU A 384 68.180 55.850 38.900 1.00 0.00 H +ATOM 5925 CB LEU A 384 68.090 54.610 37.130 1.00 0.00 C +ATOM 5926 HB3 LEU A 384 68.290 53.630 37.170 1.00 0.00 H +ATOM 5927 HB2 LEU A 384 67.340 54.810 36.480 1.00 0.00 H +ATOM 5928 CG LEU A 384 69.340 55.300 36.580 1.00 0.00 C +ATOM 5929 HG LEU A 384 70.160 55.120 37.270 1.00 0.00 H +ATOM 5930 CD1 LEU A 384 69.690 54.690 35.220 1.00 0.00 C +ATOM 5931 HD11 LEU A 384 70.720 54.950 34.970 1.00 0.00 H +ATOM 5932 HD12 LEU A 384 69.590 53.610 35.270 1.00 0.00 H +ATOM 5933 HD13 LEU A 384 69.020 55.090 34.460 1.00 0.00 H +ATOM 5934 CD2 LEU A 384 69.220 56.800 36.330 1.00 0.00 C +ATOM 5935 HD21 LEU A 384 69.380 57.330 37.260 1.00 0.00 H +ATOM 5936 HD22 LEU A 384 69.970 57.110 35.600 1.00 0.00 H +ATOM 5937 HD23 LEU A 384 68.220 57.020 35.940 1.00 0.00 H +ATOM 5938 C LEU A 384 66.120 55.380 38.450 1.00 0.00 C +ATOM 5939 O LEU A 384 65.250 54.620 38.040 1.00 0.00 O +ATOM 5940 N ARG A 385 65.920 56.680 38.700 1.00 0.00 N +ATOM 5941 H ARG A 385 66.590 57.170 39.270 1.00 0.00 H +ATOM 5942 CA ARG A 385 64.790 57.450 38.220 1.00 0.00 C +ATOM 5943 HA ARG A 385 63.890 56.890 38.470 1.00 0.00 H +ATOM 5944 CB ARG A 385 64.660 58.810 38.910 1.00 0.00 C +ATOM 5945 HB3 ARG A 385 65.540 59.370 38.720 1.00 0.00 H +ATOM 5946 HB2 ARG A 385 63.810 59.310 38.510 1.00 0.00 H +ATOM 5947 CG ARG A 385 64.490 58.680 40.420 1.00 0.00 C +ATOM 5948 HG3 ARG A 385 64.080 57.690 40.670 1.00 0.00 H +ATOM 5949 HG2 ARG A 385 65.470 58.800 40.920 1.00 0.00 H +ATOM 5950 CD ARG A 385 63.530 59.780 40.880 1.00 0.00 C +ATOM 5951 HD3 ARG A 385 63.820 60.740 40.430 1.00 0.00 H +ATOM 5952 HD2 ARG A 385 62.510 59.550 40.530 1.00 0.00 H +ATOM 5953 NE ARG A 385 63.550 59.870 42.340 1.00 0.00 N +ATOM 5954 HE ARG A 385 64.450 59.730 42.770 1.00 0.00 H +ATOM 5955 CZ ARG A 385 62.520 60.120 43.150 1.00 0.00 C +ATOM 5956 NH1 ARG A 385 61.240 60.170 42.730 1.00 0.00 N +ATOM 5957 HH11 ARG A 385 61.030 60.000 41.750 1.00 0.00 H +ATOM 5958 HH12 ARG A 385 60.500 60.360 43.380 1.00 0.00 H +ATOM 5959 NH2 ARG A 385 62.760 60.280 44.450 1.00 0.00 N +ATOM 5960 HH21 ARG A 385 63.710 60.210 44.800 1.00 0.00 H +ATOM 5961 HH22 ARG A 385 62.010 60.470 45.090 1.00 0.00 H +ATOM 5962 C ARG A 385 64.810 57.610 36.710 1.00 0.00 C +ATOM 5963 O ARG A 385 65.870 57.560 36.090 1.00 0.00 O +ATOM 5964 N PHE A 386 63.630 57.860 36.140 1.00 0.00 N +ATOM 5965 H PHE A 386 62.790 57.890 36.690 1.00 0.00 H +ATOM 5966 CA PHE A 386 63.530 58.110 34.710 1.00 0.00 C +ATOM 5967 HA PHE A 386 64.320 58.800 34.420 1.00 0.00 H +ATOM 5968 CB PHE A 386 63.760 56.790 33.990 1.00 0.00 C +ATOM 5969 HB3 PHE A 386 63.870 56.990 32.960 1.00 0.00 H +ATOM 5970 HB2 PHE A 386 64.680 56.390 34.300 1.00 0.00 H +ATOM 5971 CG PHE A 386 62.700 55.720 34.150 1.00 0.00 C +ATOM 5972 CD1 PHE A 386 61.710 55.590 33.160 1.00 0.00 C +ATOM 5973 HD1 PHE A 386 61.700 56.250 32.310 1.00 0.00 H +ATOM 5974 CE1 PHE A 386 60.730 54.600 33.310 1.00 0.00 C +ATOM 5975 HE1 PHE A 386 59.970 54.490 32.560 1.00 0.00 H +ATOM 5976 CZ PHE A 386 60.740 53.750 34.420 1.00 0.00 C +ATOM 5977 HZ PHE A 386 59.960 53.010 34.540 1.00 0.00 H +ATOM 5978 CE2 PHE A 386 61.750 53.860 35.380 1.00 0.00 C +ATOM 5979 HE2 PHE A 386 61.770 53.190 36.230 1.00 0.00 H +ATOM 5980 CD2 PHE A 386 62.740 54.840 35.230 1.00 0.00 C +ATOM 5981 HD2 PHE A 386 63.540 54.910 35.950 1.00 0.00 H +ATOM 5982 C PHE A 386 62.180 58.780 34.470 1.00 0.00 C +ATOM 5983 O PHE A 386 61.240 58.680 35.250 1.00 0.00 O +ATOM 5984 N ALA A 387 62.150 59.450 33.320 1.00 0.00 N +ATOM 5985 H ALA A 387 63.000 59.550 32.790 1.00 0.00 H +ATOM 5986 CA ALA A 387 60.950 60.040 32.760 1.00 0.00 C +ATOM 5987 HA ALA A 387 60.150 60.020 33.490 1.00 0.00 H +ATOM 5988 CB ALA A 387 61.350 61.490 32.480 1.00 0.00 C +ATOM 5989 HB1 ALA A 387 62.270 61.510 31.890 1.00 0.00 H +ATOM 5990 HB2 ALA A 387 60.550 61.990 31.930 1.00 0.00 H +ATOM 5991 HB3 ALA A 387 61.520 62.010 33.420 1.00 0.00 H +ATOM 5992 C ALA A 387 60.500 59.380 31.460 1.00 0.00 C +ATOM 5993 O ALA A 387 61.370 58.780 30.830 1.00 0.00 O +ATOM 5994 N ILE A 388 59.180 59.370 31.270 1.00 0.00 N +ATOM 5995 H ILE A 388 58.590 59.860 31.930 1.00 0.00 H +ATOM 5996 CA ILE A 388 58.500 58.700 30.180 1.00 0.00 C +ATOM 5997 HA ILE A 388 59.230 58.270 29.500 1.00 0.00 H +ATOM 5998 CB ILE A 388 57.520 57.620 30.650 1.00 0.00 C +ATOM 5999 HB ILE A 388 56.620 58.100 31.020 1.00 0.00 H +ATOM 6000 CG2 ILE A 388 57.170 56.780 29.430 1.00 0.00 C +ATOM 6001 HG21 ILE A 388 56.480 55.990 29.720 1.00 0.00 H +ATOM 6002 HG22 ILE A 388 56.710 57.400 28.670 1.00 0.00 H +ATOM 6003 HG23 ILE A 388 58.080 56.330 29.020 1.00 0.00 H +ATOM 6004 CG1 ILE A 388 58.140 56.780 31.750 1.00 0.00 C +ATOM 6005 HG13 ILE A 388 58.870 56.250 31.330 1.00 0.00 H +ATOM 6006 HG12 ILE A 388 58.480 57.410 32.430 1.00 0.00 H +ATOM 6007 CD1 ILE A 388 57.270 55.770 32.500 1.00 0.00 C +ATOM 6008 HD11 ILE A 388 56.280 56.190 32.660 1.00 0.00 H +ATOM 6009 HD12 ILE A 388 57.180 54.860 31.910 1.00 0.00 H +ATOM 6010 HD13 ILE A 388 57.730 55.530 33.460 1.00 0.00 H +ATOM 6011 C ILE A 388 57.760 59.830 29.470 1.00 0.00 C +ATOM 6012 O ILE A 388 56.900 60.500 30.040 1.00 0.00 O +ATOM 6013 N ARG A 389 58.050 60.020 28.180 1.00 0.00 N +ATOM 6014 H ARG A 389 58.770 59.450 27.750 1.00 0.00 H +ATOM 6015 CA ARG A 389 57.410 61.010 27.340 1.00 0.00 C +ATOM 6016 HA ARG A 389 56.610 61.480 27.910 1.00 0.00 H +ATOM 6017 CB ARG A 389 58.370 62.100 26.860 1.00 0.00 C +ATOM 6018 HB3 ARG A 389 59.090 61.660 26.230 1.00 0.00 H +ATOM 6019 HB2 ARG A 389 57.810 62.830 26.320 1.00 0.00 H +ATOM 6020 CG ARG A 389 59.090 62.800 28.010 1.00 0.00 C +ATOM 6021 HG3 ARG A 389 58.390 62.950 28.840 1.00 0.00 H +ATOM 6022 HG2 ARG A 389 59.920 62.190 28.350 1.00 0.00 H +ATOM 6023 CD ARG A 389 59.610 64.150 27.530 1.00 0.00 C +ATOM 6024 HD3 ARG A 389 60.450 64.430 28.140 1.00 0.00 H +ATOM 6025 HD2 ARG A 389 59.940 64.060 26.520 1.00 0.00 H +ATOM 6026 NE ARG A 389 58.610 65.220 27.600 1.00 0.00 N +ATOM 6027 HE ARG A 389 58.120 65.310 28.480 1.00 0.00 H +ATOM 6028 CZ ARG A 389 58.290 66.070 26.610 1.00 0.00 C +ATOM 6029 NH1 ARG A 389 58.740 65.930 25.360 1.00 0.00 N +ATOM 6030 HH11 ARG A 389 59.350 65.160 25.130 1.00 0.00 H +ATOM 6031 HH12 ARG A 389 58.480 66.590 24.650 1.00 0.00 H +ATOM 6032 NH2 ARG A 389 57.410 67.060 26.800 1.00 0.00 N +ATOM 6033 HH21 ARG A 389 56.970 67.180 27.700 1.00 0.00 H +ATOM 6034 HH22 ARG A 389 57.190 67.690 26.040 1.00 0.00 H +ATOM 6035 C ARG A 389 56.810 60.360 26.100 1.00 0.00 C +ATOM 6036 O ARG A 389 57.350 59.380 25.600 1.00 0.00 O +ATOM 6037 N GLU A 390 55.660 60.880 25.670 1.00 0.00 N +ATOM 6038 H GLU A 390 55.240 61.660 26.150 1.00 0.00 H +ATOM 6039 CA GLU A 390 54.980 60.340 24.500 1.00 0.00 C +ATOM 6040 HA GLU A 390 55.720 60.030 23.760 1.00 0.00 H +ATOM 6041 CB GLU A 390 54.070 59.170 24.820 1.00 0.00 C +ATOM 6042 HB3 GLU A 390 54.540 58.570 25.560 1.00 0.00 H +ATOM 6043 HB2 GLU A 390 53.150 59.550 25.190 1.00 0.00 H +ATOM 6044 CG GLU A 390 53.770 58.290 23.610 1.00 0.00 C +ATOM 6045 HG3 GLU A 390 54.530 58.470 22.850 1.00 0.00 H +ATOM 6046 HG2 GLU A 390 53.820 57.250 23.890 1.00 0.00 H +ATOM 6047 CD GLU A 390 52.400 58.590 23.030 1.00 0.00 C +ATOM 6048 OE1 GLU A 390 51.400 58.440 23.770 1.00 0.00 O +ATOM 6049 OE2 GLU A 390 52.260 59.000 21.860 1.00 0.00 O +ATOM 6050 C GLU A 390 54.180 61.520 23.960 1.00 0.00 C +ATOM 6051 O GLU A 390 53.550 62.250 24.710 1.00 0.00 O +ATOM 6052 N GLY A 391 54.230 61.730 22.640 1.00 0.00 N +ATOM 6053 H GLY A 391 54.870 61.150 22.110 1.00 0.00 H +ATOM 6054 CA GLY A 391 53.490 62.690 21.860 1.00 0.00 C +ATOM 6055 HA3 GLY A 391 53.750 62.550 20.890 1.00 0.00 H +ATOM 6056 HA2 GLY A 391 52.510 62.500 22.000 1.00 0.00 H +ATOM 6057 C GLY A 391 53.700 64.170 22.160 1.00 0.00 C +ATOM 6058 O GLY A 391 52.830 65.020 21.980 1.00 0.00 O +ATOM 6059 N GLY A 392 54.910 64.540 22.590 1.00 0.00 N +ATOM 6060 H GLY A 392 55.630 63.830 22.610 1.00 0.00 H +ATOM 6061 CA GLY A 392 55.340 65.850 23.040 1.00 0.00 C +ATOM 6062 HA3 GLY A 392 56.360 65.870 22.990 1.00 0.00 H +ATOM 6063 HA2 GLY A 392 54.940 66.540 22.400 1.00 0.00 H +ATOM 6064 C GLY A 392 54.950 66.260 24.450 1.00 0.00 C +ATOM 6065 O GLY A 392 54.830 67.430 24.790 1.00 0.00 O +ATOM 6066 N ARG A 393 54.800 65.260 25.330 1.00 0.00 N +ATOM 6067 H ARG A 393 55.100 64.340 25.040 1.00 0.00 H +ATOM 6068 CA ARG A 393 54.260 65.320 26.670 1.00 0.00 C +ATOM 6069 HA ARG A 393 54.470 66.300 27.090 1.00 0.00 H +ATOM 6070 CB ARG A 393 52.750 65.100 26.690 1.00 0.00 C +ATOM 6071 HB3 ARG A 393 52.630 64.150 26.630 1.00 0.00 H +ATOM 6072 HB2 ARG A 393 52.450 65.470 27.510 1.00 0.00 H +ATOM 6073 CG ARG A 393 51.830 65.690 25.620 1.00 0.00 C +ATOM 6074 HG3 ARG A 393 51.550 66.700 25.900 1.00 0.00 H +ATOM 6075 HG2 ARG A 393 52.350 65.710 24.660 1.00 0.00 H +ATOM 6076 CD ARG A 393 50.580 64.820 25.490 1.00 0.00 C +ATOM 6077 HD3 ARG A 393 50.040 64.820 26.450 1.00 0.00 H +ATOM 6078 HD2 ARG A 393 49.910 65.250 24.740 1.00 0.00 H +ATOM 6079 NE ARG A 393 50.940 63.450 25.120 1.00 0.00 N +ATOM 6080 HE ARG A 393 51.920 63.250 25.030 1.00 0.00 H +ATOM 6081 CZ ARG A 393 50.060 62.470 24.900 1.00 0.00 C +ATOM 6082 NH1 ARG A 393 48.730 62.600 25.070 1.00 0.00 N +ATOM 6083 HH11 ARG A 393 48.350 63.480 25.380 1.00 0.00 H +ATOM 6084 HH12 ARG A 393 48.120 61.820 24.880 1.00 0.00 H +ATOM 6085 NH2 ARG A 393 50.580 61.290 24.540 1.00 0.00 N +ATOM 6086 HH21 ARG A 393 51.580 61.180 24.460 1.00 0.00 H +ATOM 6087 HH22 ARG A 393 49.970 60.500 24.360 1.00 0.00 H +ATOM 6088 C ARG A 393 54.900 64.260 27.560 1.00 0.00 C +ATOM 6089 O ARG A 393 55.110 63.100 27.210 1.00 0.00 O +ATOM 6090 N THR A 394 55.210 64.690 28.780 1.00 0.00 N +ATOM 6091 H THR A 394 55.180 65.680 28.980 1.00 0.00 H +ATOM 6092 CA THR A 394 55.590 63.810 29.870 1.00 0.00 C +ATOM 6093 HA THR A 394 56.310 63.090 29.510 1.00 0.00 H +ATOM 6094 CB THR A 394 56.210 64.630 31.000 1.00 0.00 C +ATOM 6095 HB THR A 394 55.530 65.380 31.400 1.00 0.00 H +ATOM 6096 CG2 THR A 394 56.620 63.590 32.040 1.00 0.00 C +ATOM 6097 HG21 THR A 394 55.810 63.450 32.750 1.00 0.00 H +ATOM 6098 HG22 THR A 394 56.850 62.650 31.550 1.00 0.00 H +ATOM 6099 HG23 THR A 394 57.500 63.950 32.580 1.00 0.00 H +ATOM 6100 OG1 THR A 394 57.340 65.200 30.380 1.00 0.00 O +ATOM 6101 HG1 THR A 394 57.170 66.140 30.240 1.00 0.00 H +ATOM 6102 C THR A 394 54.310 63.090 30.270 1.00 0.00 C +ATOM 6103 O THR A 394 53.280 63.740 30.470 1.00 0.00 O +ATOM 6104 N VAL A 395 54.390 61.760 30.270 1.00 0.00 N +ATOM 6105 H VAL A 395 55.290 61.360 30.080 1.00 0.00 H +ATOM 6106 CA VAL A 395 53.350 60.780 30.520 1.00 0.00 C +ATOM 6107 HA VAL A 395 52.440 61.350 30.700 1.00 0.00 H +ATOM 6108 CB VAL A 395 53.110 60.020 29.220 1.00 0.00 C +ATOM 6109 HB VAL A 395 52.390 59.250 29.490 1.00 0.00 H +ATOM 6110 CG1 VAL A 395 52.410 60.820 28.120 1.00 0.00 C +ATOM 6111 HG11 VAL A 395 51.880 60.140 27.460 1.00 0.00 H +ATOM 6112 HG12 VAL A 395 51.700 61.510 28.570 1.00 0.00 H +ATOM 6113 HG13 VAL A 395 53.150 61.380 27.550 1.00 0.00 H +ATOM 6114 CG2 VAL A 395 54.300 59.240 28.680 1.00 0.00 C +ATOM 6115 HG21 VAL A 395 54.010 58.710 27.770 1.00 0.00 H +ATOM 6116 HG22 VAL A 395 55.120 59.930 28.450 1.00 0.00 H +ATOM 6117 HG23 VAL A 395 54.640 58.520 29.430 1.00 0.00 H +ATOM 6118 C VAL A 395 53.480 59.840 31.710 1.00 0.00 C +ATOM 6119 O VAL A 395 52.500 59.410 32.330 1.00 0.00 O +ATOM 6120 N GLY A 396 54.740 59.660 32.120 1.00 0.00 N +ATOM 6121 H GLY A 396 55.490 60.040 31.560 1.00 0.00 H +ATOM 6122 CA GLY A 396 55.090 58.950 33.330 1.00 0.00 C +ATOM 6123 HA3 GLY A 396 54.340 59.090 33.990 1.00 0.00 H +ATOM 6124 HA2 GLY A 396 55.180 57.970 33.080 1.00 0.00 H +ATOM 6125 C GLY A 396 56.380 59.350 34.030 1.00 0.00 C +ATOM 6126 O GLY A 396 57.230 60.070 33.510 1.00 0.00 O +ATOM 6127 N ALA A 397 56.610 58.770 35.210 1.00 0.00 N +ATOM 6128 H ALA A 397 55.940 58.100 35.560 1.00 0.00 H +ATOM 6129 CA ALA A 397 57.770 59.020 36.040 1.00 0.00 C +ATOM 6130 HA ALA A 397 58.620 59.230 35.400 1.00 0.00 H +ATOM 6131 CB ALA A 397 57.470 60.250 36.890 1.00 0.00 C +ATOM 6132 HB1 ALA A 397 57.070 61.040 36.260 1.00 0.00 H +ATOM 6133 HB2 ALA A 397 56.740 59.990 37.660 1.00 0.00 H +ATOM 6134 HB3 ALA A 397 58.390 60.590 37.370 1.00 0.00 H +ATOM 6135 C ALA A 397 58.100 57.800 36.900 1.00 0.00 C +ATOM 6136 O ALA A 397 57.350 57.460 37.810 1.00 0.00 O +ATOM 6137 N GLY A 398 59.150 57.040 36.580 1.00 0.00 N +ATOM 6138 H GLY A 398 59.830 57.400 35.940 1.00 0.00 H +ATOM 6139 CA GLY A 398 59.390 55.700 37.090 1.00 0.00 C +ATOM 6140 HA3 GLY A 398 58.590 55.440 37.720 1.00 0.00 H +ATOM 6141 HA2 GLY A 398 59.430 55.040 36.270 1.00 0.00 H +ATOM 6142 C GLY A 398 60.680 55.560 37.880 1.00 0.00 C +ATOM 6143 O GLY A 398 61.550 56.420 37.810 1.00 0.00 O +ATOM 6144 N VAL A 399 60.930 54.390 38.480 1.00 0.00 N +ATOM 6145 H VAL A 399 60.190 53.700 38.520 1.00 0.00 H +ATOM 6146 CA VAL A 399 62.180 54.010 39.110 1.00 0.00 C +ATOM 6147 HA VAL A 399 62.990 54.630 38.720 1.00 0.00 H +ATOM 6148 CB VAL A 399 62.200 54.030 40.630 1.00 0.00 C +ATOM 6149 HB VAL A 399 61.710 53.110 40.940 1.00 0.00 H +ATOM 6150 CG1 VAL A 399 63.650 53.890 41.100 1.00 0.00 C +ATOM 6151 HG11 VAL A 399 63.660 53.670 42.160 1.00 0.00 H +ATOM 6152 HG12 VAL A 399 64.130 53.080 40.550 1.00 0.00 H +ATOM 6153 HG13 VAL A 399 64.180 54.820 40.910 1.00 0.00 H +ATOM 6154 CG2 VAL A 399 61.390 55.160 41.270 1.00 0.00 C +ATOM 6155 HG21 VAL A 399 61.460 55.090 42.350 1.00 0.00 H +ATOM 6156 HG22 VAL A 399 61.780 56.120 40.940 1.00 0.00 H +ATOM 6157 HG23 VAL A 399 60.340 55.070 40.970 1.00 0.00 H +ATOM 6158 C VAL A 399 62.330 52.580 38.600 1.00 0.00 C +ATOM 6159 O VAL A 399 61.390 51.790 38.610 1.00 0.00 O +ATOM 6160 N VAL A 400 63.540 52.270 38.150 1.00 0.00 N +ATOM 6161 H VAL A 400 64.200 53.030 38.110 1.00 0.00 H +ATOM 6162 CA VAL A 400 64.130 51.020 37.690 1.00 0.00 C +ATOM 6163 HA VAL A 400 63.520 50.540 36.930 1.00 0.00 H +ATOM 6164 CB VAL A 400 65.550 51.300 37.190 1.00 0.00 C +ATOM 6165 HB VAL A 400 66.060 51.910 37.930 1.00 0.00 H +ATOM 6166 CG1 VAL A 400 66.410 50.080 36.880 1.00 0.00 C +ATOM 6167 HG11 VAL A 400 67.450 50.400 36.750 1.00 0.00 H +ATOM 6168 HG12 VAL A 400 66.340 49.370 37.700 1.00 0.00 H +ATOM 6169 HG13 VAL A 400 66.060 49.620 35.960 1.00 0.00 H +ATOM 6170 CG2 VAL A 400 65.430 52.090 35.890 1.00 0.00 C +ATOM 6171 HG21 VAL A 400 65.080 51.430 35.100 1.00 0.00 H +ATOM 6172 HG22 VAL A 400 64.730 52.910 36.020 1.00 0.00 H +ATOM 6173 HG23 VAL A 400 66.410 52.490 35.630 1.00 0.00 H +ATOM 6174 C VAL A 400 64.310 50.150 38.920 1.00 0.00 C +ATOM 6175 O VAL A 400 65.020 50.520 39.850 1.00 0.00 O +ATOM 6176 N THR A 401 63.510 49.080 39.010 1.00 0.00 N +ATOM 6177 H THR A 401 62.880 48.880 38.250 1.00 0.00 H +ATOM 6178 CA THR A 401 63.480 48.180 40.150 1.00 0.00 C +ATOM 6179 HA THR A 401 63.920 48.730 40.970 1.00 0.00 H +ATOM 6180 CB THR A 401 62.040 47.900 40.560 1.00 0.00 C +ATOM 6181 HB THR A 401 62.000 47.150 41.340 1.00 0.00 H +ATOM 6182 CG2 THR A 401 61.330 49.180 41.020 1.00 0.00 C +ATOM 6183 HG21 THR A 401 60.410 48.910 41.550 1.00 0.00 H +ATOM 6184 HG22 THR A 401 61.980 49.740 41.680 1.00 0.00 H +ATOM 6185 HG23 THR A 401 61.080 49.790 40.150 1.00 0.00 H +ATOM 6186 OG1 THR A 401 61.450 47.420 39.370 1.00 0.00 O +ATOM 6187 HG1 THR A 401 61.410 46.460 39.430 1.00 0.00 H +ATOM 6188 C THR A 401 64.280 46.890 40.050 1.00 0.00 C +ATOM 6189 O THR A 401 64.930 46.500 41.010 1.00 0.00 O +ATOM 6190 N LYS A 402 64.280 46.210 38.900 1.00 0.00 N +ATOM 6191 H LYS A 402 63.770 46.590 38.120 1.00 0.00 H +ATOM 6192 CA LYS A 402 64.940 44.940 38.660 1.00 0.00 C +ATOM 6193 HA LYS A 402 65.830 44.890 39.290 1.00 0.00 H +ATOM 6194 CB LYS A 402 64.030 43.770 39.020 1.00 0.00 C +ATOM 6195 HB3 LYS A 402 63.820 43.810 40.050 1.00 0.00 H +ATOM 6196 HB2 LYS A 402 63.130 43.850 38.450 1.00 0.00 H +ATOM 6197 CG LYS A 402 64.670 42.420 38.710 1.00 0.00 C +ATOM 6198 HG3 LYS A 402 64.830 42.350 37.660 1.00 0.00 H +ATOM 6199 HG2 LYS A 402 65.600 42.360 39.220 1.00 0.00 H +ATOM 6200 CD LYS A 402 63.800 41.240 39.140 1.00 0.00 C +ATOM 6201 HD3 LYS A 402 62.880 41.300 38.630 1.00 0.00 H +ATOM 6202 HD2 LYS A 402 64.300 40.340 38.900 1.00 0.00 H +ATOM 6203 CE LYS A 402 63.520 41.240 40.640 1.00 0.00 C +ATOM 6204 HE3 LYS A 402 64.470 41.210 41.200 1.00 0.00 H +ATOM 6205 HE2 LYS A 402 63.000 42.170 40.930 1.00 0.00 H +ATOM 6206 NZ LYS A 402 62.690 40.080 40.990 1.00 0.00 N +ATOM 6207 HZ1 LYS A 402 62.600 40.020 42.000 1.00 0.00 H +ATOM 6208 HZ2 LYS A 402 61.780 40.170 40.570 1.00 0.00 H +ATOM 6209 HZ3 LYS A 402 63.130 39.240 40.650 1.00 0.00 H +ATOM 6210 C LYS A 402 65.360 44.780 37.210 1.00 0.00 C +ATOM 6211 O LYS A 402 64.460 44.700 36.370 1.00 0.00 O +ATOM 6212 N ILE A 403 66.640 44.530 36.900 1.00 0.00 N +ATOM 6213 H ILE A 403 67.320 44.460 37.640 1.00 0.00 H +ATOM 6214 CA ILE A 403 67.120 44.350 35.540 1.00 0.00 C +ATOM 6215 HA ILE A 403 66.740 45.130 34.890 1.00 0.00 H +ATOM 6216 CB ILE A 403 68.650 44.310 35.510 1.00 0.00 C +ATOM 6217 HB ILE A 403 68.970 43.570 36.240 1.00 0.00 H +ATOM 6218 CG2 ILE A 403 69.210 43.890 34.150 1.00 0.00 C +ATOM 6219 HG21 ILE A 403 69.040 42.820 34.000 1.00 0.00 H +ATOM 6220 HG22 ILE A 403 68.700 44.450 33.360 1.00 0.00 H +ATOM 6221 HG23 ILE A 403 70.270 44.100 34.120 1.00 0.00 H +ATOM 6222 CG1 ILE A 403 69.300 45.640 35.870 1.00 0.00 C +ATOM 6223 HG13 ILE A 403 69.000 45.880 36.830 1.00 0.00 H +ATOM 6224 HG12 ILE A 403 70.320 45.510 35.820 1.00 0.00 H +ATOM 6225 CD1 ILE A 403 68.940 46.820 34.970 1.00 0.00 C +ATOM 6226 HD11 ILE A 403 67.880 47.050 35.070 1.00 0.00 H +ATOM 6227 HD12 ILE A 403 69.530 47.690 35.260 1.00 0.00 H +ATOM 6228 HD13 ILE A 403 69.160 46.560 33.930 1.00 0.00 H +ATOM 6229 C ILE A 403 66.600 42.980 35.130 1.00 0.00 C +ATOM 6230 O ILE A 403 66.550 42.010 35.880 1.00 0.00 O +ATOM 6231 N LEU A 404 66.400 42.850 33.810 1.00 0.00 N +ATOM 6232 H LEU A 404 66.490 43.640 33.200 1.00 0.00 H +ATOM 6233 CA LEU A 404 66.030 41.570 33.250 1.00 0.00 C +ATOM 6234 HA LEU A 404 65.970 40.830 34.050 1.00 0.00 H +ATOM 6235 CB LEU A 404 64.680 41.640 32.530 1.00 0.00 C +ATOM 6236 HB3 LEU A 404 64.720 42.410 31.770 1.00 0.00 H +ATOM 6237 HB2 LEU A 404 64.470 40.680 32.070 1.00 0.00 H +ATOM 6238 CG LEU A 404 63.580 41.970 33.540 1.00 0.00 C +ATOM 6239 HG LEU A 404 63.910 42.900 33.990 1.00 0.00 H +ATOM 6240 CD1 LEU A 404 62.240 42.300 32.910 1.00 0.00 C +ATOM 6241 HD11 LEU A 404 62.350 43.160 32.250 1.00 0.00 H +ATOM 6242 HD12 LEU A 404 61.890 41.450 32.330 1.00 0.00 H +ATOM 6243 HD13 LEU A 404 61.510 42.530 33.690 1.00 0.00 H +ATOM 6244 CD2 LEU A 404 63.280 41.060 34.730 1.00 0.00 C +ATOM 6245 HD21 LEU A 404 63.080 40.050 34.370 1.00 0.00 H +ATOM 6246 HD22 LEU A 404 64.140 41.040 35.400 1.00 0.00 H +ATOM 6247 HD23 LEU A 404 62.410 41.430 35.260 1.00 0.00 H +ATOM 6248 C LEU A 404 67.110 41.130 32.270 1.00 0.00 C +ATOM 6249 O LEU A 404 67.520 39.970 32.320 1.00 0.00 O +ATOM 6250 N GLU A 405 67.590 42.070 31.460 1.00 0.00 N +ATOM 6251 H GLU A 405 67.220 43.010 31.480 1.00 0.00 H +ATOM 6252 CA GLU A 405 68.660 41.770 30.520 1.00 0.00 C +ATOM 6253 HA GLU A 405 69.490 41.400 31.110 1.00 0.00 H +ATOM 6254 CB GLU A 405 68.340 40.680 29.510 1.00 0.00 C +ATOM 6255 HB3 GLU A 405 69.110 40.640 28.830 1.00 0.00 H +ATOM 6256 HB2 GLU A 405 68.250 39.790 30.020 1.00 0.00 H +ATOM 6257 CG GLU A 405 67.040 40.870 28.720 1.00 0.00 C +ATOM 6258 HG3 GLU A 405 66.180 40.940 29.410 1.00 0.00 H +ATOM 6259 HG2 GLU A 405 67.080 41.820 28.150 1.00 0.00 H +ATOM 6260 CD GLU A 405 66.850 39.710 27.760 1.00 0.00 C +ATOM 6261 OE1 GLU A 405 66.360 38.610 28.100 1.00 0.00 O +ATOM 6262 OE2 GLU A 405 67.290 39.870 26.600 1.00 0.00 O +ATOM 6263 C GLU A 405 69.210 42.940 29.720 1.00 0.00 C +ATOM 6264 O GLU A 405 68.530 43.710 29.010 1.00 0.00 O +ATOM 6265 OXT GLU A 405 70.450 43.090 29.810 1.00 0.00 O +TER 6266 GLU A 405 +ENDMDL +END diff --git a/tests/data/1JWP.pdb b/tests/data/1JWP.pdb new file mode 100644 index 0000000..a1a3654 --- /dev/null +++ b/tests/data/1JWP.pdb @@ -0,0 +1,4067 @@ +REMARK 1 CREATED WITH MDTraj 1.9.1, 2018-07-02 +CRYST1 79.294 79.294 79.293 60.00 60.00 90.00 P 1 1 +MODEL 0 +ATOM 1 N HIS A 1 58.940 62.390 3.860 1.00 0.00 N +ATOM 2 H HIS A 1 58.010 62.230 3.500 1.00 0.00 H +ATOM 3 H2 HIS A 1 59.440 61.520 3.900 1.00 0.00 H +ATOM 4 H3 HIS A 1 58.870 62.790 4.790 1.00 0.00 H +ATOM 5 CA HIS A 1 59.650 63.330 2.980 1.00 0.00 C +ATOM 6 HA HIS A 1 59.650 62.890 1.980 1.00 0.00 H +ATOM 7 CB HIS A 1 58.870 64.630 2.890 1.00 0.00 C +ATOM 8 HB3 HIS A 1 57.790 64.430 2.990 1.00 0.00 H +ATOM 9 HB2 HIS A 1 59.120 65.280 3.750 1.00 0.00 H +ATOM 10 CG HIS A 1 59.140 65.370 1.610 1.00 0.00 C +ATOM 11 ND1 HIS A 1 60.160 66.280 1.360 1.00 0.00 N +ATOM 12 CE1 HIS A 1 60.090 66.500 0.050 1.00 0.00 C +ATOM 13 HE1 HIS A 1 60.750 67.160 -0.490 1.00 0.00 H +ATOM 14 NE2 HIS A 1 59.110 65.790 -0.540 1.00 0.00 N +ATOM 15 HE2 HIS A 1 58.870 65.800 -1.520 1.00 0.00 H +ATOM 16 CD2 HIS A 1 58.490 65.050 0.440 1.00 0.00 C +ATOM 17 HD2 HIS A 1 57.660 64.360 0.320 1.00 0.00 H +ATOM 18 C HIS A 1 61.110 63.530 3.370 1.00 0.00 C +ATOM 19 O HIS A 1 61.450 63.880 4.500 1.00 0.00 O +ATOM 20 N PRO A 2 62.050 63.380 2.430 1.00 0.00 N +ATOM 21 CD PRO A 2 61.790 63.020 1.050 1.00 0.00 C +ATOM 22 HD3 PRO A 2 60.960 62.220 0.970 1.00 0.00 H +ATOM 23 HD2 PRO A 2 61.440 63.920 0.430 1.00 0.00 H +ATOM 24 CG PRO A 2 63.140 62.490 0.580 1.00 0.00 C +ATOM 25 HG3 PRO A 2 63.260 61.380 0.820 1.00 0.00 H +ATOM 26 HG2 PRO A 2 63.260 62.610 -0.540 1.00 0.00 H +ATOM 27 CB PRO A 2 64.150 63.340 1.350 1.00 0.00 C +ATOM 28 HB3 PRO A 2 65.090 62.760 1.550 1.00 0.00 H +ATOM 29 HB2 PRO A 2 64.420 64.260 0.770 1.00 0.00 H +ATOM 30 CA PRO A 2 63.440 63.710 2.650 1.00 0.00 C +ATOM 31 HA PRO A 2 63.820 63.030 3.420 1.00 0.00 H +ATOM 32 C PRO A 2 63.710 65.120 3.150 1.00 0.00 C +ATOM 33 O PRO A 2 64.830 65.350 3.630 1.00 0.00 O +ATOM 34 N GLU A 3 62.890 66.160 2.990 1.00 0.00 N +ATOM 35 H GLU A 3 62.040 66.030 2.470 1.00 0.00 H +ATOM 36 CA GLU A 3 63.120 67.490 3.520 1.00 0.00 C +ATOM 37 HA GLU A 3 64.060 67.850 3.090 1.00 0.00 H +ATOM 38 CB GLU A 3 62.020 68.450 3.070 1.00 0.00 C +ATOM 39 HB3 GLU A 3 61.050 67.960 3.160 1.00 0.00 H +ATOM 40 HB2 GLU A 3 62.030 69.340 3.710 1.00 0.00 H +ATOM 41 CG GLU A 3 62.270 68.850 1.620 1.00 0.00 C +ATOM 42 HG3 GLU A 3 62.470 67.980 1.080 1.00 0.00 H +ATOM 43 HG2 GLU A 3 61.400 69.290 1.260 1.00 0.00 H +ATOM 44 CD GLU A 3 63.420 69.820 1.380 1.00 0.00 C +ATOM 45 OE1 GLU A 3 63.500 70.810 2.130 1.00 0.00 O +ATOM 46 OE2 GLU A 3 64.220 69.580 0.450 1.00 0.00 O +ATOM 47 C GLU A 3 63.300 67.480 5.030 1.00 0.00 C +ATOM 48 O GLU A 3 64.050 68.270 5.610 1.00 0.00 O +ATOM 49 N THR A 4 62.690 66.530 5.740 1.00 0.00 N +ATOM 50 H THR A 4 62.040 65.920 5.270 1.00 0.00 H +ATOM 51 CA THR A 4 62.900 66.290 7.160 1.00 0.00 C +ATOM 52 HA THR A 4 62.920 67.280 7.610 1.00 0.00 H +ATOM 53 CB THR A 4 61.820 65.520 7.910 1.00 0.00 C +ATOM 54 HB THR A 4 62.200 64.500 8.010 1.00 0.00 H +ATOM 55 CG2 THR A 4 61.560 66.000 9.340 1.00 0.00 C +ATOM 56 HG21 THR A 4 61.150 65.190 9.930 1.00 0.00 H +ATOM 57 HG22 THR A 4 62.500 66.330 9.790 1.00 0.00 H +ATOM 58 HG23 THR A 4 60.860 66.830 9.320 1.00 0.00 H +ATOM 59 OG1 THR A 4 60.590 65.420 7.240 1.00 0.00 O +ATOM 60 HG1 THR A 4 60.320 66.300 6.970 1.00 0.00 H +ATOM 61 C THR A 4 64.280 65.700 7.400 1.00 0.00 C +ATOM 62 O THR A 4 65.060 66.090 8.260 1.00 0.00 O +ATOM 63 N LEU A 5 64.730 64.740 6.600 1.00 0.00 N +ATOM 64 H LEU A 5 64.130 64.390 5.860 1.00 0.00 H +ATOM 65 CA LEU A 5 66.050 64.140 6.710 1.00 0.00 C +ATOM 66 HA LEU A 5 66.130 63.760 7.720 1.00 0.00 H +ATOM 67 CB LEU A 5 66.070 62.940 5.770 1.00 0.00 C +ATOM 68 HB3 LEU A 5 65.970 63.290 4.850 1.00 0.00 H +ATOM 69 HB2 LEU A 5 66.960 62.490 5.910 1.00 0.00 H +ATOM 70 CG LEU A 5 65.010 61.860 5.950 1.00 0.00 C +ATOM 71 HG LEU A 5 64.020 62.310 5.790 1.00 0.00 H +ATOM 72 CD1 LEU A 5 65.250 60.810 4.860 1.00 0.00 C +ATOM 73 HD11 LEU A 5 66.230 60.360 5.010 1.00 0.00 H +ATOM 74 HD12 LEU A 5 64.480 60.040 4.920 1.00 0.00 H +ATOM 75 HD13 LEU A 5 65.210 61.290 3.880 1.00 0.00 H +ATOM 76 CD2 LEU A 5 65.050 61.250 7.340 1.00 0.00 C +ATOM 77 HD21 LEU A 5 66.080 60.970 7.590 1.00 0.00 H +ATOM 78 HD22 LEU A 5 64.690 61.980 8.070 1.00 0.00 H +ATOM 79 HD23 LEU A 5 64.420 60.360 7.370 1.00 0.00 H +ATOM 80 C LEU A 5 67.250 65.030 6.470 1.00 0.00 C +ATOM 81 O LEU A 5 68.200 64.880 7.230 1.00 0.00 O +ATOM 82 N VAL A 6 67.170 66.070 5.620 1.00 0.00 N +ATOM 83 H VAL A 6 66.410 66.130 4.950 1.00 0.00 H +ATOM 84 CA VAL A 6 68.170 67.110 5.650 1.00 0.00 C +ATOM 85 HA VAL A 6 69.140 66.620 5.660 1.00 0.00 H +ATOM 86 CB VAL A 6 68.200 68.090 4.480 1.00 0.00 C +ATOM 87 HB VAL A 6 68.950 68.830 4.760 1.00 0.00 H +ATOM 88 CG1 VAL A 6 68.700 67.500 3.170 1.00 0.00 C +ATOM 89 HG11 VAL A 6 68.770 68.290 2.420 1.00 0.00 H +ATOM 90 HG12 VAL A 6 69.680 67.050 3.320 1.00 0.00 H +ATOM 91 HG13 VAL A 6 68.000 66.740 2.820 1.00 0.00 H +ATOM 92 CG2 VAL A 6 66.920 68.900 4.260 1.00 0.00 C +ATOM 93 HG21 VAL A 6 66.920 69.320 3.260 1.00 0.00 H +ATOM 94 HG22 VAL A 6 66.060 68.240 4.380 1.00 0.00 H +ATOM 95 HG23 VAL A 6 66.860 69.700 4.990 1.00 0.00 H +ATOM 96 C VAL A 6 68.130 68.010 6.880 1.00 0.00 C +ATOM 97 O VAL A 6 69.170 68.480 7.330 1.00 0.00 O +ATOM 98 N LYS A 7 66.950 68.320 7.420 1.00 0.00 N +ATOM 99 H LYS A 7 66.090 68.000 6.990 1.00 0.00 H +ATOM 100 CA LYS A 7 66.830 69.120 8.630 1.00 0.00 C +ATOM 101 HA LYS A 7 67.490 69.980 8.520 1.00 0.00 H +ATOM 102 CB LYS A 7 65.400 69.640 8.740 1.00 0.00 C +ATOM 103 HB3 LYS A 7 65.120 70.050 7.800 1.00 0.00 H +ATOM 104 HB2 LYS A 7 64.770 68.820 8.990 1.00 0.00 H +ATOM 105 CG LYS A 7 65.260 70.720 9.810 1.00 0.00 C +ATOM 106 HG3 LYS A 7 64.240 70.890 9.960 1.00 0.00 H +ATOM 107 HG2 LYS A 7 65.720 70.360 10.680 1.00 0.00 H +ATOM 108 CD LYS A 7 65.920 72.040 9.440 1.00 0.00 C +ATOM 109 HD3 LYS A 7 66.860 71.840 9.080 1.00 0.00 H +ATOM 110 HD2 LYS A 7 65.330 72.490 8.720 1.00 0.00 H +ATOM 111 CE LYS A 7 66.070 73.030 10.590 1.00 0.00 C +ATOM 112 HE3 LYS A 7 65.920 74.030 10.220 1.00 0.00 H +ATOM 113 HE2 LYS A 7 65.310 72.840 11.330 1.00 0.00 H +ATOM 114 NZ LYS A 7 67.390 72.960 11.230 1.00 0.00 N +ATOM 115 HZ1 LYS A 7 67.540 73.790 11.790 1.00 0.00 H +ATOM 116 HZ2 LYS A 7 67.430 72.140 11.830 1.00 0.00 H +ATOM 117 HZ3 LYS A 7 68.110 72.900 10.530 1.00 0.00 H +ATOM 118 C LYS A 7 67.260 68.370 9.880 1.00 0.00 C +ATOM 119 O LYS A 7 67.860 68.970 10.770 1.00 0.00 O +ATOM 120 N VAL A 8 67.030 67.050 9.930 1.00 0.00 N +ATOM 121 H VAL A 8 66.440 66.640 9.220 1.00 0.00 H +ATOM 122 CA VAL A 8 67.570 66.150 10.920 1.00 0.00 C +ATOM 123 HA VAL A 8 67.360 66.580 11.900 1.00 0.00 H +ATOM 124 CB VAL A 8 66.800 64.840 10.830 1.00 0.00 C +ATOM 125 HB VAL A 8 66.620 64.610 9.780 1.00 0.00 H +ATOM 126 CG1 VAL A 8 67.390 63.600 11.490 1.00 0.00 C +ATOM 127 HG11 VAL A 8 66.720 62.750 11.360 1.00 0.00 H +ATOM 128 HG12 VAL A 8 68.350 63.360 11.030 1.00 0.00 H +ATOM 129 HG13 VAL A 8 67.540 63.790 12.550 1.00 0.00 H +ATOM 130 CG2 VAL A 8 65.450 65.040 11.520 1.00 0.00 C +ATOM 131 HG21 VAL A 8 65.060 66.030 11.270 1.00 0.00 H +ATOM 132 HG22 VAL A 8 64.750 64.280 11.180 1.00 0.00 H +ATOM 133 HG23 VAL A 8 65.580 64.960 12.600 1.00 0.00 H +ATOM 134 C VAL A 8 69.080 65.950 10.840 1.00 0.00 C +ATOM 135 O VAL A 8 69.650 65.840 11.920 1.00 0.00 O +ATOM 136 N LYS A 9 69.720 66.030 9.680 1.00 0.00 N +ATOM 137 H LYS A 9 69.210 65.920 8.810 1.00 0.00 H +ATOM 138 CA LYS A 9 71.150 66.260 9.590 1.00 0.00 C +ATOM 139 HA LYS A 9 71.630 65.480 10.170 1.00 0.00 H +ATOM 140 CB LYS A 9 71.510 66.000 8.130 1.00 0.00 C +ATOM 141 HB3 LYS A 9 71.050 65.090 7.830 1.00 0.00 H +ATOM 142 HB2 LYS A 9 71.140 66.810 7.540 1.00 0.00 H +ATOM 143 CG LYS A 9 73.010 65.890 7.920 1.00 0.00 C +ATOM 144 HG3 LYS A 9 73.460 66.660 8.450 1.00 0.00 H +ATOM 145 HG2 LYS A 9 73.310 64.970 8.290 1.00 0.00 H +ATOM 146 CD LYS A 9 73.490 65.980 6.470 1.00 0.00 C +ATOM 147 HD3 LYS A 9 73.330 65.010 5.950 1.00 0.00 H +ATOM 148 HD2 LYS A 9 72.910 66.770 5.930 1.00 0.00 H +ATOM 149 CE LYS A 9 74.970 66.340 6.520 1.00 0.00 C +ATOM 150 HE3 LYS A 9 75.130 67.270 7.120 1.00 0.00 H +ATOM 151 HE2 LYS A 9 75.550 65.530 7.040 1.00 0.00 H +ATOM 152 NZ LYS A 9 75.450 66.510 5.150 1.00 0.00 N +ATOM 153 HZ1 LYS A 9 76.430 66.760 5.160 1.00 0.00 H +ATOM 154 HZ2 LYS A 9 75.320 65.650 4.630 1.00 0.00 H +ATOM 155 HZ3 LYS A 9 74.930 67.250 4.700 1.00 0.00 H +ATOM 156 C LYS A 9 71.650 67.590 10.150 1.00 0.00 C +ATOM 157 O LYS A 9 72.630 67.610 10.900 1.00 0.00 O +ATOM 158 N ASP A 10 70.930 68.670 9.860 1.00 0.00 N +ATOM 159 H ASP A 10 70.090 68.570 9.300 1.00 0.00 H +ATOM 160 CA ASP A 10 71.280 70.000 10.300 1.00 0.00 C +ATOM 161 HA ASP A 10 72.250 70.280 9.910 1.00 0.00 H +ATOM 162 CB ASP A 10 70.200 70.870 9.650 1.00 0.00 C +ATOM 163 HB3 ASP A 10 70.110 70.580 8.640 1.00 0.00 H +ATOM 164 HB2 ASP A 10 69.280 70.670 10.140 1.00 0.00 H +ATOM 165 CG ASP A 10 70.470 72.360 9.710 1.00 0.00 C +ATOM 166 OD1 ASP A 10 71.610 72.770 10.020 1.00 0.00 O +ATOM 167 OD2 ASP A 10 69.530 73.160 9.490 1.00 0.00 O +ATOM 168 C ASP A 10 71.300 70.030 11.820 1.00 0.00 C +ATOM 169 O ASP A 10 72.030 70.860 12.360 1.00 0.00 O +ATOM 170 N ALA A 11 70.450 69.250 12.490 1.00 0.00 N +ATOM 171 H ALA A 11 69.720 68.750 11.990 1.00 0.00 H +ATOM 172 CA ALA A 11 70.530 69.090 13.930 1.00 0.00 C +ATOM 173 HA ALA A 11 70.360 70.060 14.380 1.00 0.00 H +ATOM 174 CB ALA A 11 69.430 68.150 14.400 1.00 0.00 C +ATOM 175 HB1 ALA A 11 69.640 67.140 14.060 1.00 0.00 H +ATOM 176 HB2 ALA A 11 69.370 68.160 15.480 1.00 0.00 H +ATOM 177 HB3 ALA A 11 68.470 68.470 13.980 1.00 0.00 H +ATOM 178 C ALA A 11 71.840 68.540 14.480 1.00 0.00 C +ATOM 179 O ALA A 11 72.360 69.170 15.400 1.00 0.00 O +ATOM 180 N GLU A 12 72.510 67.570 13.860 1.00 0.00 N +ATOM 181 H GLU A 12 72.090 67.210 13.020 1.00 0.00 H +ATOM 182 CA GLU A 12 73.770 66.950 14.200 1.00 0.00 C +ATOM 183 HA GLU A 12 73.770 66.720 15.270 1.00 0.00 H +ATOM 184 CB GLU A 12 74.020 65.660 13.430 1.00 0.00 C +ATOM 185 HB3 GLU A 12 74.200 65.910 12.440 1.00 0.00 H +ATOM 186 HB2 GLU A 12 74.840 65.190 13.850 1.00 0.00 H +ATOM 187 CG GLU A 12 72.850 64.670 13.460 1.00 0.00 C +ATOM 188 HG3 GLU A 12 72.250 64.810 14.380 1.00 0.00 H +ATOM 189 HG2 GLU A 12 72.180 64.850 12.590 1.00 0.00 H +ATOM 190 CD GLU A 12 73.410 63.260 13.400 1.00 0.00 C +ATOM 191 OE1 GLU A 12 74.350 63.000 12.620 1.00 0.00 O +ATOM 192 OE2 GLU A 12 72.910 62.390 14.150 1.00 0.00 O +ATOM 193 C GLU A 12 74.880 67.970 13.930 1.00 0.00 C +ATOM 194 O GLU A 12 75.710 68.150 14.820 1.00 0.00 O +ATOM 195 N ASP A 13 74.860 68.620 12.770 1.00 0.00 N +ATOM 196 H ASP A 13 74.150 68.380 12.100 1.00 0.00 H +ATOM 197 CA ASP A 13 75.780 69.660 12.360 1.00 0.00 C +ATOM 198 HA ASP A 13 76.800 69.290 12.450 1.00 0.00 H +ATOM 199 CB ASP A 13 75.500 69.980 10.900 1.00 0.00 C +ATOM 200 HB3 ASP A 13 74.470 70.250 10.800 1.00 0.00 H +ATOM 201 HB2 ASP A 13 76.100 70.820 10.600 1.00 0.00 H +ATOM 202 CG ASP A 13 75.800 68.820 9.960 1.00 0.00 C +ATOM 203 OD1 ASP A 13 76.780 68.100 10.270 1.00 0.00 O +ATOM 204 OD2 ASP A 13 75.070 68.540 8.990 1.00 0.00 O +ATOM 205 C ASP A 13 75.670 70.950 13.160 1.00 0.00 C +ATOM 206 O ASP A 13 76.700 71.620 13.190 1.00 0.00 O +ATOM 207 N GLN A 14 74.530 71.350 13.730 1.00 0.00 N +ATOM 208 H GLN A 14 73.670 70.870 13.520 1.00 0.00 H +ATOM 209 CA GLN A 14 74.450 72.460 14.670 1.00 0.00 C +ATOM 210 HA GLN A 14 75.170 73.200 14.330 1.00 0.00 H +ATOM 211 CB GLN A 14 73.080 73.130 14.620 1.00 0.00 C +ATOM 212 HB3 GLN A 14 72.290 72.370 14.720 1.00 0.00 H +ATOM 213 HB2 GLN A 14 72.990 73.850 15.440 1.00 0.00 H +ATOM 214 CG GLN A 14 72.940 73.850 13.280 1.00 0.00 C +ATOM 215 HG3 GLN A 14 73.750 74.600 13.160 1.00 0.00 H +ATOM 216 HG2 GLN A 14 73.040 73.130 12.440 1.00 0.00 H +ATOM 217 CD GLN A 14 71.580 74.530 13.230 1.00 0.00 C +ATOM 218 OE1 GLN A 14 71.320 75.220 14.220 1.00 0.00 O +ATOM 219 NE2 GLN A 14 70.740 74.430 12.200 1.00 0.00 N +ATOM 220 HE21 GLN A 14 70.990 73.880 11.400 1.00 0.00 H +ATOM 221 HE22 GLN A 14 69.850 74.910 12.230 1.00 0.00 H +ATOM 222 C GLN A 14 74.890 72.020 16.060 1.00 0.00 C +ATOM 223 O GLN A 14 75.800 72.600 16.650 1.00 0.00 O +ATOM 224 N LEU A 15 74.210 71.000 16.590 1.00 0.00 N +ATOM 225 H LEU A 15 73.550 70.480 16.020 1.00 0.00 H +ATOM 226 CA LEU A 15 74.380 70.580 17.970 1.00 0.00 C +ATOM 227 HA LEU A 15 74.420 71.510 18.540 1.00 0.00 H +ATOM 228 CB LEU A 15 73.150 69.850 18.480 1.00 0.00 C +ATOM 229 HB3 LEU A 15 72.990 69.040 17.870 1.00 0.00 H +ATOM 230 HB2 LEU A 15 73.350 69.550 19.450 1.00 0.00 H +ATOM 231 CG LEU A 15 71.850 70.650 18.510 1.00 0.00 C +ATOM 232 HG LEU A 15 71.710 71.080 17.520 1.00 0.00 H +ATOM 233 CD1 LEU A 15 70.680 69.710 18.770 1.00 0.00 C +ATOM 234 HD11 LEU A 15 70.750 69.310 19.780 1.00 0.00 H +ATOM 235 HD12 LEU A 15 69.740 70.260 18.670 1.00 0.00 H +ATOM 236 HD13 LEU A 15 70.700 68.890 18.050 1.00 0.00 H +ATOM 237 CD2 LEU A 15 71.880 71.810 19.510 1.00 0.00 C +ATOM 238 HD21 LEU A 15 70.950 72.370 19.450 1.00 0.00 H +ATOM 239 HD22 LEU A 15 72.000 71.410 20.520 1.00 0.00 H +ATOM 240 HD23 LEU A 15 72.720 72.460 19.280 1.00 0.00 H +ATOM 241 C LEU A 15 75.690 69.870 18.260 1.00 0.00 C +ATOM 242 O LEU A 15 76.070 69.560 19.390 1.00 0.00 O +ATOM 243 N GLY A 16 76.400 69.310 17.270 1.00 0.00 N +ATOM 244 H GLY A 16 76.030 69.400 16.340 1.00 0.00 H +ATOM 245 CA GLY A 16 77.660 68.590 17.350 1.00 0.00 C +ATOM 246 HA3 GLY A 16 78.000 68.410 16.370 1.00 0.00 H +ATOM 247 HA2 GLY A 16 78.360 69.200 17.860 1.00 0.00 H +ATOM 248 C GLY A 16 77.560 67.260 18.080 1.00 0.00 C +ATOM 249 O GLY A 16 78.330 67.010 19.000 1.00 0.00 O +ATOM 250 N ALA A 17 76.470 66.550 17.810 1.00 0.00 N +ATOM 251 H ALA A 17 75.880 66.810 17.020 1.00 0.00 H +ATOM 252 CA ALA A 17 76.060 65.390 18.580 1.00 0.00 C +ATOM 253 HA ALA A 17 76.940 64.780 18.770 1.00 0.00 H +ATOM 254 CB ALA A 17 75.510 65.860 19.920 1.00 0.00 C +ATOM 255 HB1 ALA A 17 76.330 65.980 20.630 1.00 0.00 H +ATOM 256 HB2 ALA A 17 75.010 66.820 19.790 1.00 0.00 H +ATOM 257 HB3 ALA A 17 74.800 65.130 20.300 1.00 0.00 H +ATOM 258 C ALA A 17 75.090 64.580 17.720 1.00 0.00 C +ATOM 259 O ALA A 17 74.330 65.150 16.950 1.00 0.00 O +ATOM 260 N ARG A 18 75.090 63.260 17.940 1.00 0.00 N +ATOM 261 H ARG A 18 75.680 62.870 18.660 1.00 0.00 H +ATOM 262 CA ARG A 18 74.280 62.350 17.160 1.00 0.00 C +ATOM 263 HA ARG A 18 74.390 62.630 16.110 1.00 0.00 H +ATOM 264 CB ARG A 18 74.750 60.900 17.280 1.00 0.00 C +ATOM 265 HB3 ARG A 18 74.080 60.270 16.730 1.00 0.00 H +ATOM 266 HB2 ARG A 18 75.740 60.830 16.880 1.00 0.00 H +ATOM 267 CG ARG A 18 74.770 60.440 18.740 1.00 0.00 C +ATOM 268 HG3 ARG A 18 75.340 61.130 19.300 1.00 0.00 H +ATOM 269 HG2 ARG A 18 73.770 60.410 19.090 1.00 0.00 H +ATOM 270 CD ARG A 18 75.380 59.060 18.910 1.00 0.00 C +ATOM 271 HD3 ARG A 18 74.930 58.340 18.190 1.00 0.00 H +ATOM 272 HD2 ARG A 18 76.470 59.090 18.690 1.00 0.00 H +ATOM 273 NE ARG A 18 75.160 58.600 20.280 1.00 0.00 N +ATOM 274 HE ARG A 18 75.640 59.120 21.010 1.00 0.00 H +ATOM 275 CZ ARG A 18 74.390 57.570 20.640 1.00 0.00 C +ATOM 276 NH1 ARG A 18 73.730 56.830 19.740 1.00 0.00 N +ATOM 277 HH11 ARG A 18 73.800 57.060 18.750 1.00 0.00 H +ATOM 278 HH12 ARG A 18 73.150 56.060 20.040 1.00 0.00 H +ATOM 279 NH2 ARG A 18 74.340 57.130 21.910 1.00 0.00 N +ATOM 280 HH21 ARG A 18 74.890 57.580 22.620 1.00 0.00 H +ATOM 281 HH22 ARG A 18 73.750 56.350 22.140 1.00 0.00 H +ATOM 282 C ARG A 18 72.810 62.520 17.510 1.00 0.00 C +ATOM 283 O ARG A 18 72.490 62.650 18.690 1.00 0.00 O +ATOM 284 N VAL A 19 71.890 62.580 16.540 1.00 0.00 N +ATOM 285 H VAL A 19 72.230 62.530 15.600 1.00 0.00 H +ATOM 286 CA VAL A 19 70.450 62.710 16.640 1.00 0.00 C +ATOM 287 HA VAL A 19 70.150 62.780 17.690 1.00 0.00 H +ATOM 288 CB VAL A 19 70.130 64.010 15.910 1.00 0.00 C +ATOM 289 HB VAL A 19 70.510 63.890 14.900 1.00 0.00 H +ATOM 290 CG1 VAL A 19 68.640 64.320 15.780 1.00 0.00 C +ATOM 291 HG11 VAL A 19 68.150 64.140 16.740 1.00 0.00 H +ATOM 292 HG12 VAL A 19 68.510 65.360 15.490 1.00 0.00 H +ATOM 293 HG13 VAL A 19 68.200 63.670 15.020 1.00 0.00 H +ATOM 294 CG2 VAL A 19 70.770 65.270 16.470 1.00 0.00 C +ATOM 295 HG21 VAL A 19 71.740 65.030 16.900 1.00 0.00 H +ATOM 296 HG22 VAL A 19 70.900 66.000 15.670 1.00 0.00 H +ATOM 297 HG23 VAL A 19 70.130 65.690 17.250 1.00 0.00 H +ATOM 298 C VAL A 19 69.800 61.500 15.980 1.00 0.00 C +ATOM 299 O VAL A 19 70.180 61.060 14.900 1.00 0.00 O +ATOM 300 N GLY A 20 68.720 61.010 16.600 1.00 0.00 N +ATOM 301 H GLY A 20 68.420 61.460 17.450 1.00 0.00 H +ATOM 302 CA GLY A 20 67.920 59.870 16.180 1.00 0.00 C +ATOM 303 HA3 GLY A 20 68.310 59.500 15.270 1.00 0.00 H +ATOM 304 HA2 GLY A 20 67.990 59.120 16.930 1.00 0.00 H +ATOM 305 C GLY A 20 66.450 60.220 15.980 1.00 0.00 C +ATOM 306 O GLY A 20 65.840 60.800 16.870 1.00 0.00 O +ATOM 307 N TYR A 21 65.910 59.890 14.810 1.00 0.00 N +ATOM 308 H TYR A 21 66.460 59.280 14.220 1.00 0.00 H +ATOM 309 CA TYR A 21 64.630 60.260 14.220 1.00 0.00 C +ATOM 310 HA TYR A 21 64.040 60.620 15.070 1.00 0.00 H +ATOM 311 CB TYR A 21 64.800 61.480 13.330 1.00 0.00 C +ATOM 312 HB3 TYR A 21 65.290 62.240 13.880 1.00 0.00 H +ATOM 313 HB2 TYR A 21 65.470 61.240 12.550 1.00 0.00 H +ATOM 314 CG TYR A 21 63.550 62.070 12.710 1.00 0.00 C +ATOM 315 CD1 TYR A 21 62.620 62.680 13.560 1.00 0.00 C +ATOM 316 HD1 TYR A 21 62.840 62.860 14.600 1.00 0.00 H +ATOM 317 CE1 TYR A 21 61.380 63.050 13.010 1.00 0.00 C +ATOM 318 HE1 TYR A 21 60.710 63.630 13.640 1.00 0.00 H +ATOM 319 CZ TYR A 21 60.950 62.730 11.710 1.00 0.00 C +ATOM 320 OH TYR A 21 59.740 63.170 11.250 1.00 0.00 O +ATOM 321 HH TYR A 21 59.600 62.960 10.320 1.00 0.00 H +ATOM 322 CE2 TYR A 21 61.910 62.070 10.920 1.00 0.00 C +ATOM 323 HE2 TYR A 21 61.650 61.810 9.900 1.00 0.00 H +ATOM 324 CD2 TYR A 21 63.180 61.740 11.410 1.00 0.00 C +ATOM 325 HD2 TYR A 21 63.870 61.220 10.770 1.00 0.00 H +ATOM 326 C TYR A 21 63.820 59.110 13.640 1.00 0.00 C +ATOM 327 O TYR A 21 64.390 58.330 12.870 1.00 0.00 O +ATOM 328 N ILE A 22 62.520 59.130 13.930 1.00 0.00 N +ATOM 329 H ILE A 22 62.160 59.720 14.660 1.00 0.00 H +ATOM 330 CA ILE A 22 61.600 58.280 13.200 1.00 0.00 C +ATOM 331 HA ILE A 22 61.950 58.210 12.160 1.00 0.00 H +ATOM 332 CB ILE A 22 61.570 56.870 13.780 1.00 0.00 C +ATOM 333 HB ILE A 22 62.600 56.580 13.980 1.00 0.00 H +ATOM 334 CG2 ILE A 22 60.790 56.720 15.090 1.00 0.00 C +ATOM 335 HG21 ILE A 22 61.280 57.290 15.870 1.00 0.00 H +ATOM 336 HG22 ILE A 22 59.770 57.080 14.950 1.00 0.00 H +ATOM 337 HG23 ILE A 22 60.760 55.660 15.370 1.00 0.00 H +ATOM 338 CG1 ILE A 22 60.970 55.830 12.840 1.00 0.00 C +ATOM 339 HG13 ILE A 22 59.930 55.720 13.050 1.00 0.00 H +ATOM 340 HG12 ILE A 22 61.100 56.170 11.830 1.00 0.00 H +ATOM 341 CD1 ILE A 22 61.650 54.480 13.000 1.00 0.00 C +ATOM 342 HD11 ILE A 22 62.710 54.570 12.740 1.00 0.00 H +ATOM 343 HD12 ILE A 22 61.560 54.140 14.030 1.00 0.00 H +ATOM 344 HD13 ILE A 22 61.180 53.750 12.330 1.00 0.00 H +ATOM 345 C ILE A 22 60.210 58.900 13.190 1.00 0.00 C +ATOM 346 O ILE A 22 59.780 59.540 14.150 1.00 0.00 O +ATOM 347 N GLU A 23 59.550 58.710 12.040 1.00 0.00 N +ATOM 348 H GLU A 23 60.050 58.370 11.230 1.00 0.00 H +ATOM 349 CA GLU A 23 58.130 58.950 11.900 1.00 0.00 C +ATOM 350 HA GLU A 23 57.720 59.340 12.830 1.00 0.00 H +ATOM 351 CB GLU A 23 57.910 59.960 10.770 1.00 0.00 C +ATOM 352 HB3 GLU A 23 58.530 60.800 10.950 1.00 0.00 H +ATOM 353 HB2 GLU A 23 58.170 59.490 9.860 1.00 0.00 H +ATOM 354 CG GLU A 23 56.470 60.440 10.670 1.00 0.00 C +ATOM 355 HG3 GLU A 23 55.860 59.610 10.530 1.00 0.00 H +ATOM 356 HG2 GLU A 23 56.220 60.900 11.570 1.00 0.00 H +ATOM 357 CD GLU A 23 56.170 61.430 9.550 1.00 0.00 C +ATOM 358 OE1 GLU A 23 56.850 61.450 8.500 1.00 0.00 O +ATOM 359 OE2 GLU A 23 55.170 62.170 9.560 1.00 0.00 O +ATOM 360 C GLU A 23 57.490 57.610 11.570 1.00 0.00 C +ATOM 361 O GLU A 23 58.080 56.840 10.820 1.00 0.00 O +ATOM 362 N LEU A 24 56.320 57.340 12.160 1.00 0.00 N +ATOM 363 H LEU A 24 55.870 58.110 12.640 1.00 0.00 H +ATOM 364 CA LEU A 24 55.570 56.100 12.210 1.00 0.00 C +ATOM 365 HA LEU A 24 55.950 55.450 11.420 1.00 0.00 H +ATOM 366 CB LEU A 24 55.820 55.410 13.550 1.00 0.00 C +ATOM 367 HB3 LEU A 24 56.870 55.450 13.770 1.00 0.00 H +ATOM 368 HB2 LEU A 24 55.260 55.920 14.310 1.00 0.00 H +ATOM 369 CG LEU A 24 55.380 53.950 13.500 1.00 0.00 C +ATOM 370 HG LEU A 24 54.490 53.860 12.890 1.00 0.00 H +ATOM 371 CD1 LEU A 24 56.500 53.090 12.910 1.00 0.00 C +ATOM 372 HD11 LEU A 24 57.330 53.040 13.620 1.00 0.00 H +ATOM 373 HD12 LEU A 24 56.120 52.090 12.720 1.00 0.00 H +ATOM 374 HD13 LEU A 24 56.840 53.540 11.980 1.00 0.00 H +ATOM 375 CD2 LEU A 24 55.110 53.410 14.900 1.00 0.00 C +ATOM 376 HD21 LEU A 24 56.030 53.400 15.480 1.00 0.00 H +ATOM 377 HD22 LEU A 24 54.380 54.040 15.400 1.00 0.00 H +ATOM 378 HD23 LEU A 24 54.710 52.390 14.830 1.00 0.00 H +ATOM 379 C LEU A 24 54.100 56.360 11.950 1.00 0.00 C +ATOM 380 O LEU A 24 53.570 57.210 12.660 1.00 0.00 O +ATOM 381 N ASP A 25 53.430 55.650 11.040 1.00 0.00 N +ATOM 382 H ASP A 25 53.920 54.940 10.500 1.00 0.00 H +ATOM 383 CA ASP A 25 52.020 55.830 10.780 1.00 0.00 C +ATOM 384 HA ASP A 25 51.740 56.880 10.850 1.00 0.00 H +ATOM 385 CB ASP A 25 51.730 55.290 9.380 1.00 0.00 C +ATOM 386 HB3 ASP A 25 52.140 55.960 8.650 1.00 0.00 H +ATOM 387 HB2 ASP A 25 52.220 54.330 9.270 1.00 0.00 H +ATOM 388 CG ASP A 25 50.240 55.110 9.110 1.00 0.00 C +ATOM 389 OD1 ASP A 25 49.770 53.990 9.380 1.00 0.00 O +ATOM 390 OD2 ASP A 25 49.600 56.080 8.650 1.00 0.00 O +ATOM 391 C ASP A 25 51.210 54.990 11.760 1.00 0.00 C +ATOM 392 O ASP A 25 51.380 53.780 11.920 1.00 0.00 O +ATOM 393 N LEU A 26 50.370 55.650 12.570 1.00 0.00 N +ATOM 394 H LEU A 26 50.130 56.610 12.360 1.00 0.00 H +ATOM 395 CA LEU A 26 49.770 55.060 13.750 1.00 0.00 C +ATOM 396 HA LEU A 26 50.580 54.710 14.380 1.00 0.00 H +ATOM 397 CB LEU A 26 49.060 56.190 14.490 1.00 0.00 C +ATOM 398 HB3 LEU A 26 49.760 56.770 14.800 1.00 0.00 H +ATOM 399 HB2 LEU A 26 48.490 56.610 13.840 1.00 0.00 H +ATOM 400 CG LEU A 26 48.180 55.920 15.700 1.00 0.00 C +ATOM 401 HG LEU A 26 47.390 55.220 15.440 1.00 0.00 H +ATOM 402 CD1 LEU A 26 48.920 55.410 16.940 1.00 0.00 C +ATOM 403 HD11 LEU A 26 48.320 55.580 17.820 1.00 0.00 H +ATOM 404 HD12 LEU A 26 49.110 54.340 16.830 1.00 0.00 H +ATOM 405 HD13 LEU A 26 49.870 55.940 17.030 1.00 0.00 H +ATOM 406 CD2 LEU A 26 47.570 57.260 16.100 1.00 0.00 C +ATOM 407 HD21 LEU A 26 46.880 57.120 16.930 1.00 0.00 H +ATOM 408 HD22 LEU A 26 48.360 57.950 16.400 1.00 0.00 H +ATOM 409 HD23 LEU A 26 47.030 57.680 15.250 1.00 0.00 H +ATOM 410 C LEU A 26 48.830 53.880 13.530 1.00 0.00 C +ATOM 411 O LEU A 26 48.710 52.970 14.340 1.00 0.00 O +ATOM 412 N ASN A 27 48.140 53.750 12.390 1.00 0.00 N +ATOM 413 H ASN A 27 48.230 54.450 11.670 1.00 0.00 H +ATOM 414 CA ASN A 27 47.260 52.620 12.130 1.00 0.00 C +ATOM 415 HA ASN A 27 46.840 52.340 13.090 1.00 0.00 H +ATOM 416 CB ASN A 27 46.100 53.080 11.260 1.00 0.00 C +ATOM 417 HB3 ASN A 27 46.470 53.390 10.300 1.00 0.00 H +ATOM 418 HB2 ASN A 27 45.430 52.250 11.100 1.00 0.00 H +ATOM 419 CG ASN A 27 45.320 54.230 11.890 1.00 0.00 C +ATOM 420 OD1 ASN A 27 45.250 55.310 11.310 1.00 0.00 O +ATOM 421 ND2 ASN A 27 44.620 54.060 13.010 1.00 0.00 N +ATOM 422 HD21 ASN A 27 44.580 53.150 13.460 1.00 0.00 H +ATOM 423 HD22 ASN A 27 44.110 54.840 13.410 1.00 0.00 H +ATOM 424 C ASN A 27 47.980 51.390 11.600 1.00 0.00 C +ATOM 425 O ASN A 27 47.700 50.260 11.990 1.00 0.00 O +ATOM 426 N SER A 28 48.980 51.570 10.740 1.00 0.00 N +ATOM 427 H SER A 28 49.260 52.510 10.490 1.00 0.00 H +ATOM 428 CA SER A 28 49.710 50.470 10.140 1.00 0.00 C +ATOM 429 HA SER A 28 49.110 49.560 10.230 1.00 0.00 H +ATOM 430 CB SER A 28 49.880 50.790 8.660 1.00 0.00 C +ATOM 431 HB3 SER A 28 50.250 49.920 8.150 1.00 0.00 H +ATOM 432 HB2 SER A 28 48.920 51.070 8.250 1.00 0.00 H +ATOM 433 OG SER A 28 50.780 51.860 8.470 1.00 0.00 O +ATOM 434 HG SER A 28 50.450 52.630 8.940 1.00 0.00 H +ATOM 435 C SER A 28 51.080 50.210 10.760 1.00 0.00 C +ATOM 436 O SER A 28 51.660 49.170 10.460 1.00 0.00 O +ATOM 437 N GLY A 29 51.720 51.100 11.510 1.00 0.00 N +ATOM 438 H GLY A 29 51.240 51.950 11.780 1.00 0.00 H +ATOM 439 CA GLY A 29 53.090 50.950 11.980 1.00 0.00 C +ATOM 440 HA3 GLY A 29 53.310 51.750 12.630 1.00 0.00 H +ATOM 441 HA2 GLY A 29 53.150 50.040 12.510 1.00 0.00 H +ATOM 442 C GLY A 29 54.120 50.930 10.870 1.00 0.00 C +ATOM 443 O GLY A 29 55.180 50.310 10.930 1.00 0.00 O +ATOM 444 N LYS A 30 53.800 51.580 9.750 1.00 0.00 N +ATOM 445 H LYS A 30 52.820 51.790 9.570 1.00 0.00 H +ATOM 446 CA LYS A 30 54.750 52.010 8.750 1.00 0.00 C +ATOM 447 HA LYS A 30 55.330 51.120 8.480 1.00 0.00 H +ATOM 448 CB LYS A 30 54.050 52.470 7.480 1.00 0.00 C +ATOM 449 HB3 LYS A 30 53.250 51.810 7.290 1.00 0.00 H +ATOM 450 HB2 LYS A 30 53.700 53.440 7.640 1.00 0.00 H +ATOM 451 CG LYS A 30 54.950 52.490 6.240 1.00 0.00 C +ATOM 452 HG3 LYS A 30 54.370 52.780 5.470 1.00 0.00 H +ATOM 453 HG2 LYS A 30 55.680 53.150 6.430 1.00 0.00 H +ATOM 454 CD LYS A 30 55.620 51.180 5.840 1.00 0.00 C +ATOM 455 HD3 LYS A 30 56.280 50.870 6.620 1.00 0.00 H +ATOM 456 HD2 LYS A 30 54.860 50.440 5.690 1.00 0.00 H +ATOM 457 CE LYS A 30 56.410 51.330 4.540 1.00 0.00 C +ATOM 458 HE3 LYS A 30 56.710 50.370 4.210 1.00 0.00 H +ATOM 459 HE2 LYS A 30 55.790 51.770 3.810 1.00 0.00 H +ATOM 460 NZ LYS A 30 57.620 52.160 4.680 1.00 0.00 N +ATOM 461 HZ1 LYS A 30 58.060 52.260 3.780 1.00 0.00 H +ATOM 462 HZ2 LYS A 30 57.360 53.080 5.030 1.00 0.00 H +ATOM 463 HZ3 LYS A 30 58.260 51.730 5.330 1.00 0.00 H +ATOM 464 C LYS A 30 55.740 53.020 9.310 1.00 0.00 C +ATOM 465 O LYS A 30 55.400 54.110 9.760 1.00 0.00 O +ATOM 466 N ILE A 31 57.040 52.800 9.070 1.00 0.00 N +ATOM 467 H ILE A 31 57.310 51.860 8.790 1.00 0.00 H +ATOM 468 CA ILE A 31 58.130 53.740 9.180 1.00 0.00 C +ATOM 469 HA ILE A 31 57.960 54.390 10.050 1.00 0.00 H +ATOM 470 CB ILE A 31 59.440 52.980 9.360 1.00 0.00 C +ATOM 471 HB ILE A 31 59.610 52.340 8.500 1.00 0.00 H +ATOM 472 CG2 ILE A 31 60.560 54.010 9.470 1.00 0.00 C +ATOM 473 HG21 ILE A 31 61.500 53.510 9.690 1.00 0.00 H +ATOM 474 HG22 ILE A 31 60.650 54.560 8.530 1.00 0.00 H +ATOM 475 HG23 ILE A 31 60.330 54.720 10.270 1.00 0.00 H +ATOM 476 CG1 ILE A 31 59.470 52.150 10.640 1.00 0.00 C +ATOM 477 HG13 ILE A 31 59.700 52.760 11.330 1.00 0.00 H +ATOM 478 HG12 ILE A 31 58.600 51.800 10.730 1.00 0.00 H +ATOM 479 CD1 ILE A 31 60.410 50.960 10.840 1.00 0.00 C +ATOM 480 HD11 ILE A 31 61.400 51.210 10.470 1.00 0.00 H +ATOM 481 HD12 ILE A 31 60.470 50.720 11.900 1.00 0.00 H +ATOM 482 HD13 ILE A 31 60.020 50.100 10.290 1.00 0.00 H +ATOM 483 C ILE A 31 58.130 54.590 7.920 1.00 0.00 C +ATOM 484 O ILE A 31 58.360 54.040 6.840 1.00 0.00 O +ATOM 485 N LEU A 32 57.830 55.890 8.070 1.00 0.00 N +ATOM 486 H LEU A 32 57.740 56.240 9.010 1.00 0.00 H +ATOM 487 CA LEU A 32 57.630 56.860 7.020 1.00 0.00 C +ATOM 488 HA LEU A 32 57.270 56.320 6.140 1.00 0.00 H +ATOM 489 CB LEU A 32 56.540 57.840 7.440 1.00 0.00 C +ATOM 490 HB3 LEU A 32 56.780 58.150 8.340 1.00 0.00 H +ATOM 491 HB2 LEU A 32 56.550 58.570 6.770 1.00 0.00 H +ATOM 492 CG LEU A 32 55.090 57.360 7.510 1.00 0.00 C +ATOM 493 HG LEU A 32 55.010 56.660 8.340 1.00 0.00 H +ATOM 494 CD1 LEU A 32 54.260 58.590 7.860 1.00 0.00 C +ATOM 495 HD11 LEU A 32 54.680 59.080 8.740 1.00 0.00 H +ATOM 496 HD12 LEU A 32 54.270 59.290 7.020 1.00 0.00 H +ATOM 497 HD13 LEU A 32 53.230 58.290 8.060 1.00 0.00 H +ATOM 498 CD2 LEU A 32 54.580 56.660 6.260 1.00 0.00 C +ATOM 499 HD21 LEU A 32 55.120 55.720 6.120 1.00 0.00 H +ATOM 500 HD22 LEU A 32 53.520 56.460 6.360 1.00 0.00 H +ATOM 501 HD23 LEU A 32 54.750 57.300 5.390 1.00 0.00 H +ATOM 502 C LEU A 32 59.000 57.440 6.680 1.00 0.00 C +ATOM 503 O LEU A 32 59.480 57.330 5.550 1.00 0.00 O +ATOM 504 N GLU A 33 59.670 58.010 7.680 1.00 0.00 N +ATOM 505 H GLU A 33 59.210 58.110 8.570 1.00 0.00 H +ATOM 506 CA GLU A 33 61.030 58.520 7.610 1.00 0.00 C +ATOM 507 HA GLU A 33 61.480 58.090 6.730 1.00 0.00 H +ATOM 508 CB GLU A 33 61.100 60.040 7.440 1.00 0.00 C +ATOM 509 HB3 GLU A 33 60.540 60.450 8.190 1.00 0.00 H +ATOM 510 HB2 GLU A 33 62.080 60.300 7.520 1.00 0.00 H +ATOM 511 CG GLU A 33 60.580 60.600 6.130 1.00 0.00 C +ATOM 512 HG3 GLU A 33 59.560 60.410 6.080 1.00 0.00 H +ATOM 513 HG2 GLU A 33 60.730 61.630 6.140 1.00 0.00 H +ATOM 514 CD GLU A 33 61.220 60.060 4.860 1.00 0.00 C +ATOM 515 OE1 GLU A 33 62.220 59.310 4.870 1.00 0.00 O +ATOM 516 OE2 GLU A 33 60.660 60.390 3.790 1.00 0.00 O +ATOM 517 C GLU A 33 61.800 58.000 8.810 1.00 0.00 C +ATOM 518 O GLU A 33 61.310 58.080 9.930 1.00 0.00 O +ATOM 519 N SER A 34 63.110 57.750 8.670 1.00 0.00 N +ATOM 520 H SER A 34 63.540 57.820 7.760 1.00 0.00 H +ATOM 521 CA SER A 34 63.940 57.370 9.790 1.00 0.00 C +ATOM 522 HA SER A 34 63.500 57.800 10.690 1.00 0.00 H +ATOM 523 CB SER A 34 64.030 55.860 10.000 1.00 0.00 C +ATOM 524 HB3 SER A 34 64.730 55.640 10.810 1.00 0.00 H +ATOM 525 HB2 SER A 34 63.040 55.470 10.280 1.00 0.00 H +ATOM 526 OG SER A 34 64.460 55.250 8.810 1.00 0.00 O +ATOM 527 HG SER A 34 63.840 55.460 8.110 1.00 0.00 H +ATOM 528 C SER A 34 65.320 57.980 9.600 1.00 0.00 C +ATOM 529 O SER A 34 65.770 58.260 8.490 1.00 0.00 O +ATOM 530 N PHE A 35 66.070 58.050 10.700 1.00 0.00 N +ATOM 531 H PHE A 35 65.570 57.920 11.570 1.00 0.00 H +ATOM 532 CA PHE A 35 67.480 58.290 10.900 1.00 0.00 C +ATOM 533 HA PHE A 35 68.000 57.700 10.150 1.00 0.00 H +ATOM 534 CB PHE A 35 67.800 59.750 10.590 1.00 0.00 C +ATOM 535 HB3 PHE A 35 67.460 60.010 9.580 1.00 0.00 H +ATOM 536 HB2 PHE A 35 67.220 60.410 11.260 1.00 0.00 H +ATOM 537 CG PHE A 35 69.270 60.070 10.730 1.00 0.00 C +ATOM 538 CD1 PHE A 35 70.260 59.530 9.890 1.00 0.00 C +ATOM 539 HD1 PHE A 35 69.990 58.860 9.090 1.00 0.00 H +ATOM 540 CE1 PHE A 35 71.600 59.880 10.100 1.00 0.00 C +ATOM 541 HE1 PHE A 35 72.350 59.410 9.500 1.00 0.00 H +ATOM 542 CZ PHE A 35 72.020 60.810 11.060 1.00 0.00 C +ATOM 543 HZ PHE A 35 73.060 61.050 11.210 1.00 0.00 H +ATOM 544 CE2 PHE A 35 71.010 61.420 11.810 1.00 0.00 C +ATOM 545 HE2 PHE A 35 71.240 62.240 12.470 1.00 0.00 H +ATOM 546 CD2 PHE A 35 69.680 60.960 11.720 1.00 0.00 C +ATOM 547 HD2 PHE A 35 68.960 61.320 12.440 1.00 0.00 H +ATOM 548 C PHE A 35 67.980 57.790 12.250 1.00 0.00 C +ATOM 549 O PHE A 35 67.440 58.110 13.300 1.00 0.00 O +ATOM 550 N ARG A 36 69.090 57.050 12.260 1.00 0.00 N +ATOM 551 H ARG A 36 69.620 57.030 11.400 1.00 0.00 H +ATOM 552 CA ARG A 36 69.670 56.240 13.320 1.00 0.00 C +ATOM 553 HA ARG A 36 70.400 55.580 12.850 1.00 0.00 H +ATOM 554 CB ARG A 36 70.450 57.140 14.280 1.00 0.00 C +ATOM 555 HB3 ARG A 36 69.770 57.770 14.710 1.00 0.00 H +ATOM 556 HB2 ARG A 36 70.890 56.540 14.960 1.00 0.00 H +ATOM 557 CG ARG A 36 71.550 58.020 13.680 1.00 0.00 C +ATOM 558 HG3 ARG A 36 72.280 57.390 13.130 1.00 0.00 H +ATOM 559 HG2 ARG A 36 71.110 58.750 12.970 1.00 0.00 H +ATOM 560 CD ARG A 36 72.240 58.740 14.830 1.00 0.00 C +ATOM 561 HD3 ARG A 36 71.490 59.260 15.420 1.00 0.00 H +ATOM 562 HD2 ARG A 36 72.730 58.020 15.470 1.00 0.00 H +ATOM 563 NE ARG A 36 73.230 59.700 14.340 1.00 0.00 N +ATOM 564 HE ARG A 36 72.850 60.620 14.150 1.00 0.00 H +ATOM 565 CZ ARG A 36 74.540 59.540 14.110 1.00 0.00 C +ATOM 566 NH1 ARG A 36 75.260 58.480 14.480 1.00 0.00 N +ATOM 567 HH11 ARG A 36 74.810 57.720 14.970 1.00 0.00 H +ATOM 568 HH12 ARG A 36 76.240 58.430 14.260 1.00 0.00 H +ATOM 569 NH2 ARG A 36 75.180 60.600 13.580 1.00 0.00 N +ATOM 570 HH21 ARG A 36 74.670 61.450 13.380 1.00 0.00 H +ATOM 571 HH22 ARG A 36 76.170 60.540 13.380 1.00 0.00 H +ATOM 572 C ARG A 36 68.630 55.360 13.980 1.00 0.00 C +ATOM 573 O ARG A 36 68.490 55.450 15.200 1.00 0.00 O +ATOM 574 N PRO A 37 67.740 54.610 13.330 1.00 0.00 N +ATOM 575 CD PRO A 37 67.860 54.250 11.930 1.00 0.00 C +ATOM 576 HD3 PRO A 37 67.650 55.150 11.270 1.00 0.00 H +ATOM 577 HD2 PRO A 37 68.900 53.890 11.690 1.00 0.00 H +ATOM 578 CG PRO A 37 66.820 53.160 11.710 1.00 0.00 C +ATOM 579 HG3 PRO A 37 66.340 53.210 10.660 1.00 0.00 H +ATOM 580 HG2 PRO A 37 67.280 52.090 11.800 1.00 0.00 H +ATOM 581 CB PRO A 37 65.830 53.470 12.820 1.00 0.00 C +ATOM 582 HB3 PRO A 37 65.110 54.250 12.500 1.00 0.00 H +ATOM 583 HB2 PRO A 37 65.250 52.550 13.090 1.00 0.00 H +ATOM 584 CA PRO A 37 66.650 53.950 14.020 1.00 0.00 C +ATOM 585 HA PRO A 37 66.070 54.710 14.550 1.00 0.00 H +ATOM 586 C PRO A 37 66.940 52.800 14.960 1.00 0.00 C +ATOM 587 O PRO A 37 65.970 52.350 15.560 1.00 0.00 O +ATOM 588 N GLU A 38 68.170 52.270 15.000 1.00 0.00 N +ATOM 589 H GLU A 38 68.840 52.610 14.320 1.00 0.00 H +ATOM 590 CA GLU A 38 68.680 51.250 15.890 1.00 0.00 C +ATOM 591 HA GLU A 38 67.850 50.890 16.490 1.00 0.00 H +ATOM 592 CB GLU A 38 69.150 50.100 15.010 1.00 0.00 C +ATOM 593 HB3 GLU A 38 69.800 50.490 14.320 1.00 0.00 H +ATOM 594 HB2 GLU A 38 69.610 49.410 15.620 1.00 0.00 H +ATOM 595 CG GLU A 38 68.060 49.360 14.240 1.00 0.00 C +ATOM 596 HG3 GLU A 38 67.330 49.010 14.930 1.00 0.00 H +ATOM 597 HG2 GLU A 38 67.590 50.040 13.570 1.00 0.00 H +ATOM 598 CD GLU A 38 68.570 48.170 13.440 1.00 0.00 C +ATOM 599 OE1 GLU A 38 69.750 48.170 13.010 1.00 0.00 O +ATOM 600 OE2 GLU A 38 67.850 47.160 13.370 1.00 0.00 O +ATOM 601 C GLU A 38 69.800 51.640 16.850 1.00 0.00 C +ATOM 602 O GLU A 38 70.210 50.800 17.650 1.00 0.00 O +ATOM 603 N GLU A 39 70.220 52.910 16.740 1.00 0.00 N +ATOM 604 H GLU A 39 69.930 53.490 15.970 1.00 0.00 H +ATOM 605 CA GLU A 39 71.110 53.450 17.750 1.00 0.00 C +ATOM 606 HA GLU A 39 71.890 52.710 17.940 1.00 0.00 H +ATOM 607 CB GLU A 39 71.780 54.720 17.250 1.00 0.00 C +ATOM 608 HB3 GLU A 39 71.060 55.320 16.720 1.00 0.00 H +ATOM 609 HB2 GLU A 39 72.160 55.280 18.100 1.00 0.00 H +ATOM 610 CG GLU A 39 72.940 54.400 16.320 1.00 0.00 C +ATOM 611 HG3 GLU A 39 73.600 53.640 16.780 1.00 0.00 H +ATOM 612 HG2 GLU A 39 72.560 53.970 15.370 1.00 0.00 H +ATOM 613 CD GLU A 39 73.730 55.670 16.030 1.00 0.00 C +ATOM 614 OE1 GLU A 39 73.910 56.520 16.930 1.00 0.00 O +ATOM 615 OE2 GLU A 39 73.990 56.000 14.850 1.00 0.00 O +ATOM 616 C GLU A 39 70.450 53.770 19.080 1.00 0.00 C +ATOM 617 O GLU A 39 69.310 54.220 19.140 1.00 0.00 O +ATOM 618 N ARG A 40 71.140 53.310 20.130 1.00 0.00 N +ATOM 619 H ARG A 40 72.010 52.820 19.970 1.00 0.00 H +ATOM 620 CA ARG A 40 70.710 53.490 21.500 1.00 0.00 C +ATOM 621 HA ARG A 40 69.640 53.280 21.500 1.00 0.00 H +ATOM 622 CB ARG A 40 71.340 52.380 22.360 1.00 0.00 C +ATOM 623 HB3 ARG A 40 72.300 52.200 21.990 1.00 0.00 H +ATOM 624 HB2 ARG A 40 71.370 52.730 23.340 1.00 0.00 H +ATOM 625 CG ARG A 40 70.570 51.070 22.340 1.00 0.00 C +ATOM 626 HG3 ARG A 40 69.580 51.200 22.800 1.00 0.00 H +ATOM 627 HG2 ARG A 40 70.440 50.720 21.310 1.00 0.00 H +ATOM 628 CD ARG A 40 71.370 50.040 23.140 1.00 0.00 C +ATOM 629 HD3 ARG A 40 72.310 49.940 22.690 1.00 0.00 H +ATOM 630 HD2 ARG A 40 71.490 50.410 24.110 1.00 0.00 H +ATOM 631 NE ARG A 40 70.770 48.710 23.230 1.00 0.00 N +ATOM 632 HE ARG A 40 71.230 47.970 22.710 1.00 0.00 H +ATOM 633 CZ ARG A 40 69.670 48.390 23.920 1.00 0.00 C +ATOM 634 NH1 ARG A 40 69.030 49.220 24.750 1.00 0.00 N +ATOM 635 HH11 ARG A 40 69.370 50.160 24.890 1.00 0.00 H +ATOM 636 HH12 ARG A 40 68.200 48.910 25.250 1.00 0.00 H +ATOM 637 NH2 ARG A 40 69.180 47.140 23.820 1.00 0.00 N +ATOM 638 HH21 ARG A 40 69.640 46.470 23.220 1.00 0.00 H +ATOM 639 HH22 ARG A 40 68.350 46.880 24.330 1.00 0.00 H +ATOM 640 C ARG A 40 70.860 54.900 22.050 1.00 0.00 C +ATOM 641 O ARG A 40 71.900 55.490 21.790 1.00 0.00 O +ATOM 642 N PHE A 41 69.810 55.420 22.700 1.00 0.00 N +ATOM 643 H PHE A 41 68.970 54.870 22.780 1.00 0.00 H +ATOM 644 CA PHE A 41 69.800 56.730 23.320 1.00 0.00 C +ATOM 645 HA PHE A 41 70.830 57.080 23.420 1.00 0.00 H +ATOM 646 CB PHE A 41 69.030 57.710 22.440 1.00 0.00 C +ATOM 647 HB3 PHE A 41 68.120 57.260 22.170 1.00 0.00 H +ATOM 648 HB2 PHE A 41 68.770 58.540 23.020 1.00 0.00 H +ATOM 649 CG PHE A 41 69.700 58.210 21.180 1.00 0.00 C +ATOM 650 CD1 PHE A 41 69.570 57.390 20.050 1.00 0.00 C +ATOM 651 HD1 PHE A 41 69.020 56.460 20.140 1.00 0.00 H +ATOM 652 CE1 PHE A 41 70.140 57.730 18.820 1.00 0.00 C +ATOM 653 HE1 PHE A 41 70.040 57.100 17.950 1.00 0.00 H +ATOM 654 CZ PHE A 41 70.840 58.950 18.790 1.00 0.00 C +ATOM 655 HZ PHE A 41 71.410 59.190 17.910 1.00 0.00 H +ATOM 656 CE2 PHE A 41 70.820 59.860 19.850 1.00 0.00 C +ATOM 657 HE2 PHE A 41 71.240 60.850 19.720 1.00 0.00 H +ATOM 658 CD2 PHE A 41 70.260 59.490 21.070 1.00 0.00 C +ATOM 659 HD2 PHE A 41 70.260 60.170 21.910 1.00 0.00 H +ATOM 660 C PHE A 41 69.170 56.680 24.700 1.00 0.00 C +ATOM 661 O PHE A 41 68.330 55.790 24.830 1.00 0.00 O +ATOM 662 N PRO A 42 69.550 57.560 25.630 1.00 0.00 N +ATOM 663 CD PRO A 42 70.400 58.720 25.480 1.00 0.00 C +ATOM 664 HD3 PRO A 42 71.450 58.410 25.420 1.00 0.00 H +ATOM 665 HD2 PRO A 42 70.130 59.260 24.560 1.00 0.00 H +ATOM 666 CG PRO A 42 70.200 59.630 26.690 1.00 0.00 C +ATOM 667 HG3 PRO A 42 71.180 60.130 27.020 1.00 0.00 H +ATOM 668 HG2 PRO A 42 69.460 60.480 26.470 1.00 0.00 H +ATOM 669 CB PRO A 42 69.670 58.670 27.750 1.00 0.00 C +ATOM 670 HB3 PRO A 42 70.500 58.290 28.390 1.00 0.00 H +ATOM 671 HB2 PRO A 42 68.920 59.180 28.410 1.00 0.00 H +ATOM 672 CA PRO A 42 69.010 57.520 26.980 1.00 0.00 C +ATOM 673 HA PRO A 42 69.200 56.560 27.460 1.00 0.00 H +ATOM 674 C PRO A 42 67.530 57.850 26.930 1.00 0.00 C +ATOM 675 O PRO A 42 67.170 58.720 26.130 1.00 0.00 O +ATOM 676 N MET A 43 66.640 57.310 27.760 1.00 0.00 N +ATOM 677 H MET A 43 66.970 56.700 28.490 1.00 0.00 H +ATOM 678 CA MET A 43 65.210 57.520 27.680 1.00 0.00 C +ATOM 679 HA MET A 43 64.930 57.590 26.630 1.00 0.00 H +ATOM 680 CB MET A 43 64.410 56.370 28.300 1.00 0.00 C +ATOM 681 HB3 MET A 43 64.950 55.970 29.170 1.00 0.00 H +ATOM 682 HB2 MET A 43 63.430 56.740 28.630 1.00 0.00 H +ATOM 683 CG MET A 43 64.240 55.280 27.250 1.00 0.00 C +ATOM 684 HG3 MET A 43 63.820 55.710 26.430 1.00 0.00 H +ATOM 685 HG2 MET A 43 65.170 54.990 26.960 1.00 0.00 H +ATOM 686 SD MET A 43 63.300 53.780 27.620 1.00 0.00 S +ATOM 687 CE MET A 43 64.450 53.060 28.810 1.00 0.00 C +ATOM 688 HE1 MET A 43 65.090 52.330 28.310 1.00 0.00 H +ATOM 689 HE2 MET A 43 65.070 53.840 29.250 1.00 0.00 H +ATOM 690 HE3 MET A 43 63.890 52.550 29.600 1.00 0.00 H +ATOM 691 C MET A 43 64.890 58.850 28.350 1.00 0.00 C +ATOM 692 O MET A 43 63.950 59.480 27.880 1.00 0.00 O +ATOM 693 N MET A 44 65.580 59.210 29.430 1.00 0.00 N +ATOM 694 H MET A 44 66.340 58.620 29.750 1.00 0.00 H +ATOM 695 CA MET A 44 65.310 60.410 30.190 1.00 0.00 C +ATOM 696 HA MET A 44 66.040 60.420 31.010 1.00 0.00 H +ATOM 697 CB MET A 44 65.580 61.670 29.370 1.00 0.00 C +ATOM 698 HB3 MET A 44 64.910 61.680 28.620 1.00 0.00 H +ATOM 699 HB2 MET A 44 65.450 62.460 30.000 1.00 0.00 H +ATOM 700 CG MET A 44 66.960 61.810 28.750 1.00 0.00 C +ATOM 701 HG3 MET A 44 67.670 62.070 29.520 1.00 0.00 H +ATOM 702 HG2 MET A 44 67.290 60.850 28.400 1.00 0.00 H +ATOM 703 SD MET A 44 67.100 63.010 27.400 1.00 0.00 S +ATOM 704 CE MET A 44 66.330 62.110 26.020 1.00 0.00 C +ATOM 705 HE1 MET A 44 66.350 62.730 25.130 1.00 0.00 H +ATOM 706 HE2 MET A 44 66.890 61.190 25.840 1.00 0.00 H +ATOM 707 HE3 MET A 44 65.300 61.870 26.280 1.00 0.00 H +ATOM 708 C MET A 44 63.950 60.200 30.850 1.00 0.00 C +ATOM 709 O MET A 44 63.530 59.070 31.080 1.00 0.00 O +ATOM 710 N SER A 45 63.180 61.250 31.120 1.00 0.00 N +ATOM 711 H SER A 45 63.540 62.190 31.030 1.00 0.00 H +ATOM 712 CA SER A 45 61.800 61.090 31.540 1.00 0.00 C +ATOM 713 HA SER A 45 61.840 60.400 32.390 1.00 0.00 H +ATOM 714 CB SER A 45 61.210 62.380 32.100 1.00 0.00 C +ATOM 715 HB3 SER A 45 61.020 63.090 31.280 1.00 0.00 H +ATOM 716 HB2 SER A 45 60.250 62.160 32.610 1.00 0.00 H +ATOM 717 OG SER A 45 62.130 62.920 33.020 1.00 0.00 O +ATOM 718 HG SER A 45 62.590 62.200 33.460 1.00 0.00 H +ATOM 719 C SER A 45 60.770 60.490 30.600 1.00 0.00 C +ATOM 720 O SER A 45 59.630 60.330 31.010 1.00 0.00 O +ATOM 721 N THR A 46 61.150 59.900 29.460 1.00 0.00 N +ATOM 722 H THR A 46 62.130 59.870 29.200 1.00 0.00 H +ATOM 723 CA THR A 46 60.190 59.270 28.580 1.00 0.00 C +ATOM 724 HA THR A 46 59.400 59.980 28.360 1.00 0.00 H +ATOM 725 CB THR A 46 60.820 58.800 27.270 1.00 0.00 C +ATOM 726 HB THR A 46 61.480 57.960 27.470 1.00 0.00 H +ATOM 727 CG2 THR A 46 59.730 58.350 26.300 1.00 0.00 C +ATOM 728 HG21 THR A 46 59.190 57.500 26.720 1.00 0.00 H +ATOM 729 HG22 THR A 46 59.030 59.170 26.130 1.00 0.00 H +ATOM 730 HG23 THR A 46 60.180 58.060 25.350 1.00 0.00 H +ATOM 731 OG1 THR A 46 61.540 59.810 26.600 1.00 0.00 O +ATOM 732 HG1 THR A 46 62.410 59.880 27.000 1.00 0.00 H +ATOM 733 C THR A 46 59.580 58.040 29.240 1.00 0.00 C +ATOM 734 O THR A 46 58.400 57.770 29.080 1.00 0.00 O +ATOM 735 N PHE A 47 60.430 57.320 29.980 1.00 0.00 N +ATOM 736 H PHE A 47 61.400 57.610 30.060 1.00 0.00 H +ATOM 737 CA PHE A 47 60.030 56.120 30.700 1.00 0.00 C +ATOM 738 HA PHE A 47 59.750 55.400 29.940 1.00 0.00 H +ATOM 739 CB PHE A 47 61.140 55.470 31.530 1.00 0.00 C +ATOM 740 HB3 PHE A 47 60.990 54.410 31.520 1.00 0.00 H +ATOM 741 HB2 PHE A 47 62.080 55.630 31.040 1.00 0.00 H +ATOM 742 CG PHE A 47 61.250 55.940 32.960 1.00 0.00 C +ATOM 743 CD1 PHE A 47 61.780 57.200 33.290 1.00 0.00 C +ATOM 744 HD1 PHE A 47 62.250 57.800 32.530 1.00 0.00 H +ATOM 745 CE1 PHE A 47 61.700 57.660 34.610 1.00 0.00 C +ATOM 746 HE1 PHE A 47 62.090 58.640 34.850 1.00 0.00 H +ATOM 747 CZ PHE A 47 61.130 56.880 35.620 1.00 0.00 C +ATOM 748 HZ PHE A 47 61.100 57.240 36.630 1.00 0.00 H +ATOM 749 CE2 PHE A 47 60.590 55.620 35.300 1.00 0.00 C +ATOM 750 HE2 PHE A 47 60.150 55.000 36.060 1.00 0.00 H +ATOM 751 CD2 PHE A 47 60.640 55.190 33.970 1.00 0.00 C +ATOM 752 HD2 PHE A 47 60.190 54.240 33.710 1.00 0.00 H +ATOM 753 C PHE A 47 58.800 56.330 31.570 1.00 0.00 C +ATOM 754 O PHE A 47 58.050 55.390 31.800 1.00 0.00 O +ATOM 755 N LYS A 48 58.460 57.530 32.040 1.00 0.00 N +ATOM 756 H LYS A 48 59.040 58.330 31.810 1.00 0.00 H +ATOM 757 CA LYS A 48 57.310 57.790 32.890 1.00 0.00 C +ATOM 758 HA LYS A 48 57.400 57.110 33.740 1.00 0.00 H +ATOM 759 CB LYS A 48 57.340 59.210 33.440 1.00 0.00 C +ATOM 760 HB3 LYS A 48 57.270 59.880 32.630 1.00 0.00 H +ATOM 761 HB2 LYS A 48 56.530 59.320 34.090 1.00 0.00 H +ATOM 762 CG LYS A 48 58.620 59.540 34.210 1.00 0.00 C +ATOM 763 HG3 LYS A 48 58.720 58.830 34.910 1.00 0.00 H +ATOM 764 HG2 LYS A 48 59.360 59.520 33.550 1.00 0.00 H +ATOM 765 CD LYS A 48 58.720 60.870 34.940 1.00 0.00 C +ATOM 766 HD3 LYS A 48 58.560 61.700 34.230 1.00 0.00 H +ATOM 767 HD2 LYS A 48 57.950 60.930 35.730 1.00 0.00 H +ATOM 768 CE LYS A 48 60.110 60.990 35.560 1.00 0.00 C +ATOM 769 HE3 LYS A 48 60.210 60.220 36.260 1.00 0.00 H +ATOM 770 HE2 LYS A 48 60.810 60.850 34.800 1.00 0.00 H +ATOM 771 NZ LYS A 48 60.410 62.260 36.230 1.00 0.00 N +ATOM 772 HZ1 LYS A 48 60.380 63.010 35.560 1.00 0.00 H +ATOM 773 HZ2 LYS A 48 59.720 62.430 36.950 1.00 0.00 H +ATOM 774 HZ3 LYS A 48 61.330 62.220 36.650 1.00 0.00 H +ATOM 775 C LYS A 48 56.000 57.460 32.200 1.00 0.00 C +ATOM 776 O LYS A 48 55.010 57.080 32.820 1.00 0.00 O +ATOM 777 N VAL A 49 56.020 57.430 30.870 1.00 0.00 N +ATOM 778 H VAL A 49 56.860 57.730 30.380 1.00 0.00 H +ATOM 779 CA VAL A 49 54.900 57.000 30.070 1.00 0.00 C +ATOM 780 HA VAL A 49 53.990 57.480 30.440 1.00 0.00 H +ATOM 781 CB VAL A 49 55.110 57.390 28.610 1.00 0.00 C +ATOM 782 HB VAL A 49 56.070 56.950 28.330 1.00 0.00 H +ATOM 783 CG1 VAL A 49 54.090 56.780 27.650 1.00 0.00 C +ATOM 784 HG11 VAL A 49 54.250 57.170 26.640 1.00 0.00 H +ATOM 785 HG12 VAL A 49 54.200 55.700 27.640 1.00 0.00 H +ATOM 786 HG13 VAL A 49 53.080 57.040 27.980 1.00 0.00 H +ATOM 787 CG2 VAL A 49 55.240 58.880 28.310 1.00 0.00 C +ATOM 788 HG21 VAL A 49 55.810 59.360 29.100 1.00 0.00 H +ATOM 789 HG22 VAL A 49 55.760 59.010 27.360 1.00 0.00 H +ATOM 790 HG23 VAL A 49 54.250 59.330 28.240 1.00 0.00 H +ATOM 791 C VAL A 49 54.710 55.490 30.120 1.00 0.00 C +ATOM 792 O VAL A 49 53.580 55.100 30.400 1.00 0.00 O +ATOM 793 N LEU A 50 55.820 54.750 29.970 1.00 0.00 N +ATOM 794 H LEU A 50 56.710 55.220 29.880 1.00 0.00 H +ATOM 795 CA LEU A 50 55.840 53.300 29.910 1.00 0.00 C +ATOM 796 HA LEU A 50 55.040 52.940 29.260 1.00 0.00 H +ATOM 797 CB LEU A 50 57.190 52.890 29.320 1.00 0.00 C +ATOM 798 HB3 LEU A 50 57.940 53.360 29.870 1.00 0.00 H +ATOM 799 HB2 LEU A 50 57.270 51.850 29.390 1.00 0.00 H +ATOM 800 CG LEU A 50 57.360 53.270 27.850 1.00 0.00 C +ATOM 801 HG LEU A 50 57.990 52.490 27.420 1.00 0.00 H +ATOM 802 CD1 LEU A 50 56.120 53.310 26.960 1.00 0.00 C +ATOM 803 HD11 LEU A 50 56.410 53.610 25.950 1.00 0.00 H +ATOM 804 HD12 LEU A 50 55.660 52.330 26.930 1.00 0.00 H +ATOM 805 HD13 LEU A 50 55.410 54.040 27.360 1.00 0.00 H +ATOM 806 CD2 LEU A 50 58.200 54.540 27.770 1.00 0.00 C +ATOM 807 HD21 LEU A 50 57.740 55.310 28.400 1.00 0.00 H +ATOM 808 HD22 LEU A 50 59.210 54.340 28.130 1.00 0.00 H +ATOM 809 HD23 LEU A 50 58.240 54.890 26.740 1.00 0.00 H +ATOM 810 C LEU A 50 55.620 52.790 31.330 1.00 0.00 C +ATOM 811 O LEU A 50 54.850 51.850 31.510 1.00 0.00 O +ATOM 812 N LEU A 51 56.090 53.480 32.370 1.00 0.00 N +ATOM 813 H LEU A 51 56.690 54.280 32.180 1.00 0.00 H +ATOM 814 CA LEU A 51 55.820 53.200 33.760 1.00 0.00 C +ATOM 815 HA LEU A 51 56.110 52.170 33.970 1.00 0.00 H +ATOM 816 CB LEU A 51 56.640 54.130 34.650 1.00 0.00 C +ATOM 817 HB3 LEU A 51 57.530 54.290 34.180 1.00 0.00 H +ATOM 818 HB2 LEU A 51 56.110 54.990 34.760 1.00 0.00 H +ATOM 819 CG LEU A 51 56.970 53.620 36.050 1.00 0.00 C +ATOM 820 HG LEU A 51 57.890 53.040 36.010 1.00 0.00 H +ATOM 821 CD1 LEU A 51 57.240 54.900 36.850 1.00 0.00 C +ATOM 822 HD11 LEU A 51 56.290 55.320 37.190 1.00 0.00 H +ATOM 823 HD12 LEU A 51 57.860 54.660 37.710 1.00 0.00 H +ATOM 824 HD13 LEU A 51 57.750 55.620 36.220 1.00 0.00 H +ATOM 825 CD2 LEU A 51 55.930 52.830 36.830 1.00 0.00 C +ATOM 826 HD21 LEU A 51 56.240 52.740 37.870 1.00 0.00 H +ATOM 827 HD22 LEU A 51 54.970 53.350 36.790 1.00 0.00 H +ATOM 828 HD23 LEU A 51 55.820 51.840 36.390 1.00 0.00 H +ATOM 829 C LEU A 51 54.330 53.340 33.990 1.00 0.00 C +ATOM 830 O LEU A 51 53.750 52.370 34.460 1.00 0.00 O +ATOM 831 N CYS A 52 53.720 54.470 33.600 1.00 0.00 N +ATOM 832 H CYS A 52 54.240 55.240 33.200 1.00 0.00 H +ATOM 833 CA CYS A 52 52.280 54.590 33.750 1.00 0.00 C +ATOM 834 HA CYS A 52 52.050 54.470 34.810 1.00 0.00 H +ATOM 835 CB CYS A 52 51.870 56.000 33.330 1.00 0.00 C +ATOM 836 HB3 CYS A 52 52.300 56.210 32.380 1.00 0.00 H +ATOM 837 HB2 CYS A 52 50.820 56.010 33.160 1.00 0.00 H +ATOM 838 SG CYS A 52 52.290 57.340 34.470 1.00 0.00 S +ATOM 839 C CYS A 52 51.420 53.610 32.970 1.00 0.00 C +ATOM 840 O CYS A 52 50.300 53.300 33.360 1.00 0.00 O +ATOM 841 N GLY A 53 51.980 53.060 31.900 1.00 0.00 N +ATOM 842 H GLY A 53 52.870 53.410 31.570 1.00 0.00 H +ATOM 843 CA GLY A 53 51.390 51.960 31.150 1.00 0.00 C +ATOM 844 HA3 GLY A 53 50.350 52.160 31.030 1.00 0.00 H +ATOM 845 HA2 GLY A 53 51.860 51.910 30.200 1.00 0.00 H +ATOM 846 C GLY A 53 51.560 50.620 31.850 1.00 0.00 C +ATOM 847 O GLY A 53 50.540 49.940 31.880 1.00 0.00 O +ATOM 848 N ALA A 54 52.670 50.220 32.470 1.00 0.00 N +ATOM 849 H ALA A 54 53.500 50.780 32.320 1.00 0.00 H +ATOM 850 CA ALA A 54 52.860 49.070 33.340 1.00 0.00 C +ATOM 851 HA ALA A 54 52.650 48.150 32.790 1.00 0.00 H +ATOM 852 CB ALA A 54 54.290 49.040 33.890 1.00 0.00 C +ATOM 853 HB1 ALA A 54 54.990 49.120 33.060 1.00 0.00 H +ATOM 854 HB2 ALA A 54 54.430 49.870 34.570 1.00 0.00 H +ATOM 855 HB3 ALA A 54 54.450 48.100 34.410 1.00 0.00 H +ATOM 856 C ALA A 54 51.900 49.220 34.510 1.00 0.00 C +ATOM 857 O ALA A 54 51.170 48.250 34.730 1.00 0.00 O +ATOM 858 N VAL A 55 51.980 50.320 35.260 1.00 0.00 N +ATOM 859 H VAL A 55 52.710 51.000 35.100 1.00 0.00 H +ATOM 860 CA VAL A 55 51.000 50.560 36.300 1.00 0.00 C +ATOM 861 HA VAL A 55 51.170 49.790 37.050 1.00 0.00 H +ATOM 862 CB VAL A 55 51.180 51.890 37.020 1.00 0.00 C +ATOM 863 HB VAL A 55 51.000 52.680 36.290 1.00 0.00 H +ATOM 864 CG1 VAL A 55 50.180 52.100 38.160 1.00 0.00 C +ATOM 865 HG11 VAL A 55 49.170 52.170 37.750 1.00 0.00 H +ATOM 866 HG12 VAL A 55 50.240 51.270 38.860 1.00 0.00 H +ATOM 867 HG13 VAL A 55 50.420 53.030 38.680 1.00 0.00 H +ATOM 868 CG2 VAL A 55 52.580 52.110 37.580 1.00 0.00 C +ATOM 869 HG21 VAL A 55 53.310 52.010 36.780 1.00 0.00 H +ATOM 870 HG22 VAL A 55 52.650 53.110 38.010 1.00 0.00 H +ATOM 871 HG23 VAL A 55 52.780 51.370 38.350 1.00 0.00 H +ATOM 872 C VAL A 55 49.550 50.400 35.860 1.00 0.00 C +ATOM 873 O VAL A 55 48.780 49.740 36.560 1.00 0.00 O +ATOM 874 N LEU A 56 49.130 50.970 34.730 1.00 0.00 N +ATOM 875 H LEU A 56 49.780 51.490 34.160 1.00 0.00 H +ATOM 876 CA LEU A 56 47.760 50.880 34.260 1.00 0.00 C +ATOM 877 HA LEU A 56 47.120 51.160 35.100 1.00 0.00 H +ATOM 878 CB LEU A 56 47.570 51.930 33.170 1.00 0.00 C +ATOM 879 HB3 LEU A 56 47.670 52.810 33.620 1.00 0.00 H +ATOM 880 HB2 LEU A 56 48.290 51.760 32.510 1.00 0.00 H +ATOM 881 CG LEU A 56 46.260 51.980 32.390 1.00 0.00 C +ATOM 882 HG LEU A 56 46.310 52.880 31.780 1.00 0.00 H +ATOM 883 CD1 LEU A 56 46.110 50.810 31.420 1.00 0.00 C +ATOM 884 HD11 LEU A 56 45.450 51.100 30.610 1.00 0.00 H +ATOM 885 HD12 LEU A 56 47.090 50.540 31.020 1.00 0.00 H +ATOM 886 HD13 LEU A 56 45.690 49.960 31.950 1.00 0.00 H +ATOM 887 CD2 LEU A 56 45.040 52.150 33.290 1.00 0.00 C +ATOM 888 HD21 LEU A 56 44.480 51.210 33.320 1.00 0.00 H +ATOM 889 HD22 LEU A 56 45.360 52.410 34.300 1.00 0.00 H +ATOM 890 HD23 LEU A 56 44.410 52.940 32.900 1.00 0.00 H +ATOM 891 C LEU A 56 47.420 49.430 33.910 1.00 0.00 C +ATOM 892 O LEU A 56 46.330 48.940 34.200 1.00 0.00 O +ATOM 893 N SER A 57 48.300 48.660 33.270 1.00 0.00 N +ATOM 894 H SER A 57 49.180 49.070 32.980 1.00 0.00 H +ATOM 895 CA SER A 57 48.100 47.260 32.950 1.00 0.00 C +ATOM 896 HA SER A 57 47.230 47.190 32.300 1.00 0.00 H +ATOM 897 CB SER A 57 49.300 46.680 32.200 1.00 0.00 C +ATOM 898 HB3 SER A 57 50.200 47.040 32.660 1.00 0.00 H +ATOM 899 HB2 SER A 57 49.260 45.610 32.260 1.00 0.00 H +ATOM 900 OG SER A 57 49.280 47.070 30.850 1.00 0.00 O +ATOM 901 HG SER A 57 48.820 46.400 30.340 1.00 0.00 H +ATOM 902 C SER A 57 47.840 46.390 34.170 1.00 0.00 C +ATOM 903 O SER A 57 47.140 45.390 33.980 1.00 0.00 O +ATOM 904 N ARG A 58 48.380 46.780 35.330 1.00 0.00 N +ATOM 905 H ARG A 58 49.040 47.540 35.340 1.00 0.00 H +ATOM 906 CA ARG A 58 48.050 46.130 36.580 1.00 0.00 C +ATOM 907 HA ARG A 58 48.150 45.060 36.410 1.00 0.00 H +ATOM 908 CB ARG A 58 49.030 46.490 37.700 1.00 0.00 C +ATOM 909 HB3 ARG A 58 48.950 47.500 37.860 1.00 0.00 H +ATOM 910 HB2 ARG A 58 48.750 45.950 38.530 1.00 0.00 H +ATOM 911 CG ARG A 58 50.500 46.180 37.420 1.00 0.00 C +ATOM 912 HG3 ARG A 58 50.610 45.190 37.530 1.00 0.00 H +ATOM 913 HG2 ARG A 58 50.680 46.470 36.490 1.00 0.00 H +ATOM 914 CD ARG A 58 51.560 46.840 38.300 1.00 0.00 C +ATOM 915 HD3 ARG A 58 52.490 46.360 38.120 1.00 0.00 H +ATOM 916 HD2 ARG A 58 51.640 47.860 38.030 1.00 0.00 H +ATOM 917 NE ARG A 58 51.270 46.770 39.740 1.00 0.00 N +ATOM 918 HE ARG A 58 51.260 45.830 40.110 1.00 0.00 H +ATOM 919 CZ ARG A 58 51.040 47.750 40.620 1.00 0.00 C +ATOM 920 NH1 ARG A 58 51.130 49.040 40.270 1.00 0.00 N +ATOM 921 HH11 ARG A 58 51.380 49.290 39.320 1.00 0.00 H +ATOM 922 HH12 ARG A 58 50.940 49.760 40.950 1.00 0.00 H +ATOM 923 NH2 ARG A 58 50.800 47.500 41.910 1.00 0.00 N +ATOM 924 HH21 ARG A 58 50.800 46.540 42.250 1.00 0.00 H +ATOM 925 HH22 ARG A 58 50.630 48.260 42.550 1.00 0.00 H +ATOM 926 C ARG A 58 46.590 46.380 36.920 1.00 0.00 C +ATOM 927 O ARG A 58 45.880 45.490 37.390 1.00 0.00 O +ATOM 928 N VAL A 59 45.990 47.530 36.590 1.00 0.00 N +ATOM 929 H VAL A 59 46.490 48.200 36.030 1.00 0.00 H +ATOM 930 CA VAL A 59 44.650 47.880 37.010 1.00 0.00 C +ATOM 931 HA VAL A 59 44.550 47.510 38.030 1.00 0.00 H +ATOM 932 CB VAL A 59 44.290 49.360 37.070 1.00 0.00 C +ATOM 933 HB VAL A 59 44.270 49.690 36.030 1.00 0.00 H +ATOM 934 CG1 VAL A 59 42.910 49.690 37.620 1.00 0.00 C +ATOM 935 HG11 VAL A 59 42.490 48.810 38.110 1.00 0.00 H +ATOM 936 HG12 VAL A 59 42.980 50.500 38.340 1.00 0.00 H +ATOM 937 HG13 VAL A 59 42.250 49.990 36.800 1.00 0.00 H +ATOM 938 CG2 VAL A 59 45.310 50.260 37.750 1.00 0.00 C +ATOM 939 HG21 VAL A 59 45.200 50.190 38.830 1.00 0.00 H +ATOM 940 HG22 VAL A 59 46.320 49.950 37.470 1.00 0.00 H +ATOM 941 HG23 VAL A 59 45.160 51.290 37.440 1.00 0.00 H +ATOM 942 C VAL A 59 43.570 47.170 36.210 1.00 0.00 C +ATOM 943 O VAL A 59 42.530 46.800 36.760 1.00 0.00 O +ATOM 944 N ASP A 60 43.800 47.110 34.900 1.00 0.00 N +ATOM 945 H ASP A 60 44.550 47.670 34.500 1.00 0.00 H +ATOM 946 CA ASP A 60 43.030 46.280 33.990 1.00 0.00 C +ATOM 947 HA ASP A 60 41.990 46.600 34.010 1.00 0.00 H +ATOM 948 CB ASP A 60 43.610 46.480 32.590 1.00 0.00 C +ATOM 949 HB3 ASP A 60 44.660 46.630 32.680 1.00 0.00 H +ATOM 950 HB2 ASP A 60 43.440 45.590 32.030 1.00 0.00 H +ATOM 951 CG ASP A 60 43.000 47.650 31.850 1.00 0.00 C +ATOM 952 OD1 ASP A 60 42.060 48.290 32.370 1.00 0.00 O +ATOM 953 OD2 ASP A 60 43.340 47.890 30.670 1.00 0.00 O +ATOM 954 C ASP A 60 43.100 44.800 34.330 1.00 0.00 C +ATOM 955 O ASP A 60 42.200 44.040 33.980 1.00 0.00 O +ATOM 956 N ALA A 61 44.140 44.350 35.050 1.00 0.00 N +ATOM 957 H ALA A 61 44.880 45.010 35.230 1.00 0.00 H +ATOM 958 CA ALA A 61 44.340 43.030 35.610 1.00 0.00 C +ATOM 959 HA ALA A 61 43.780 42.340 34.990 1.00 0.00 H +ATOM 960 CB ALA A 61 45.810 42.640 35.460 1.00 0.00 C +ATOM 961 HB1 ALA A 61 45.960 41.630 35.840 1.00 0.00 H +ATOM 962 HB2 ALA A 61 46.100 42.680 34.410 1.00 0.00 H +ATOM 963 HB3 ALA A 61 46.430 43.330 36.040 1.00 0.00 H +ATOM 964 C ALA A 61 43.790 42.880 37.020 1.00 0.00 C +ATOM 965 O ALA A 61 43.780 41.780 37.560 1.00 0.00 O +ATOM 966 N GLY A 62 43.170 43.900 37.620 1.00 0.00 N +ATOM 967 H GLY A 62 43.020 44.720 37.040 1.00 0.00 H +ATOM 968 CA GLY A 62 42.650 44.050 38.960 1.00 0.00 C +ATOM 969 HA3 GLY A 62 42.190 45.010 39.050 1.00 0.00 H +ATOM 970 HA2 GLY A 62 41.930 43.290 39.140 1.00 0.00 H +ATOM 971 C GLY A 62 43.740 43.940 40.020 1.00 0.00 C +ATOM 972 O GLY A 62 43.410 43.610 41.160 1.00 0.00 O +ATOM 973 N GLN A 63 45.000 44.240 39.720 1.00 0.00 N +ATOM 974 H GLN A 63 45.210 44.450 38.750 1.00 0.00 H +ATOM 975 CA GLN A 63 46.140 44.310 40.610 1.00 0.00 C +ATOM 976 HA GLN A 63 45.960 43.610 41.430 1.00 0.00 H +ATOM 977 CB GLN A 63 47.370 43.830 39.850 1.00 0.00 C +ATOM 978 HB3 GLN A 63 47.390 44.330 38.960 1.00 0.00 H +ATOM 979 HB2 GLN A 63 48.180 44.030 40.420 1.00 0.00 H +ATOM 980 CG GLN A 63 47.420 42.340 39.510 1.00 0.00 C +ATOM 981 HG3 GLN A 63 47.330 41.740 40.440 1.00 0.00 H +ATOM 982 HG2 GLN A 63 46.560 42.060 38.870 1.00 0.00 H +ATOM 983 CD GLN A 63 48.720 42.020 38.800 1.00 0.00 C +ATOM 984 OE1 GLN A 63 49.120 42.720 37.870 1.00 0.00 O +ATOM 985 NE2 GLN A 63 49.380 40.910 39.130 1.00 0.00 N +ATOM 986 HE21 GLN A 63 49.010 40.300 39.840 1.00 0.00 H +ATOM 987 HE22 GLN A 63 50.250 40.680 38.670 1.00 0.00 H +ATOM 988 C GLN A 63 46.520 45.650 41.230 1.00 0.00 C +ATOM 989 O GLN A 63 47.490 45.830 41.960 1.00 0.00 O +ATOM 990 N GLU A 64 45.740 46.690 40.900 1.00 0.00 N +ATOM 991 H GLU A 64 44.970 46.520 40.280 1.00 0.00 H +ATOM 992 CA GLU A 64 45.900 48.060 41.340 1.00 0.00 C +ATOM 993 HA GLU A 64 46.100 48.040 42.410 1.00 0.00 H +ATOM 994 CB GLU A 64 47.110 48.690 40.660 1.00 0.00 C +ATOM 995 HB3 GLU A 64 47.880 48.060 40.810 1.00 0.00 H +ATOM 996 HB2 GLU A 64 46.880 48.780 39.690 1.00 0.00 H +ATOM 997 CG GLU A 64 47.570 50.070 41.130 1.00 0.00 C +ATOM 998 HG3 GLU A 64 48.270 50.570 40.370 1.00 0.00 H +ATOM 999 HG2 GLU A 64 46.690 50.800 41.250 1.00 0.00 H +ATOM 1000 CD GLU A 64 48.270 49.780 42.450 1.00 0.00 C +ATOM 1001 OE1 GLU A 64 47.600 49.460 43.460 1.00 0.00 O +ATOM 1002 OE2 GLU A 64 49.510 49.870 42.500 1.00 0.00 O +ATOM 1003 C GLU A 64 44.540 48.730 41.160 1.00 0.00 C +ATOM 1004 O GLU A 64 43.720 48.300 40.350 1.00 0.00 O +ATOM 1005 N GLN A 65 44.340 49.890 41.790 1.00 0.00 N +ATOM 1006 H GLN A 65 45.020 50.130 42.510 1.00 0.00 H +ATOM 1007 CA GLN A 65 43.290 50.870 41.620 1.00 0.00 C +ATOM 1008 HA GLN A 65 42.710 50.650 40.720 1.00 0.00 H +ATOM 1009 CB GLN A 65 42.400 50.760 42.860 1.00 0.00 C +ATOM 1010 HB3 GLN A 65 42.990 50.960 43.660 1.00 0.00 H +ATOM 1011 HB2 GLN A 65 41.660 51.440 42.750 1.00 0.00 H +ATOM 1012 CG GLN A 65 41.730 49.410 43.120 1.00 0.00 C +ATOM 1013 HG3 GLN A 65 40.830 49.590 43.620 1.00 0.00 H +ATOM 1014 HG2 GLN A 65 41.530 48.960 42.200 1.00 0.00 H +ATOM 1015 CD GLN A 65 42.550 48.440 43.960 1.00 0.00 C +ATOM 1016 OE1 GLN A 65 43.270 48.720 44.910 1.00 0.00 O +ATOM 1017 NE2 GLN A 65 42.460 47.140 43.660 1.00 0.00 N +ATOM 1018 HE21 GLN A 65 41.870 46.830 42.900 1.00 0.00 H +ATOM 1019 HE22 GLN A 65 42.980 46.460 44.190 1.00 0.00 H +ATOM 1020 C GLN A 65 43.840 52.290 41.560 1.00 0.00 C +ATOM 1021 O GLN A 65 44.480 52.720 42.520 1.00 0.00 O +ATOM 1022 N LEU A 66 43.350 53.110 40.630 1.00 0.00 N +ATOM 1023 H LEU A 66 42.630 52.780 40.000 1.00 0.00 H +ATOM 1024 CA LEU A 66 43.800 54.480 40.480 1.00 0.00 C +ATOM 1025 HA LEU A 66 44.850 54.490 40.190 1.00 0.00 H +ATOM 1026 CB LEU A 66 42.960 55.130 39.380 1.00 0.00 C +ATOM 1027 HB3 LEU A 66 42.070 54.800 39.500 1.00 0.00 H +ATOM 1028 HB2 LEU A 66 43.030 56.070 39.520 1.00 0.00 H +ATOM 1029 CG LEU A 66 43.270 54.910 37.900 1.00 0.00 C +ATOM 1030 HG LEU A 66 42.540 55.490 37.330 1.00 0.00 H +ATOM 1031 CD1 LEU A 66 44.660 55.390 37.480 1.00 0.00 C +ATOM 1032 HD11 LEU A 66 44.780 56.440 37.740 1.00 0.00 H +ATOM 1033 HD12 LEU A 66 45.420 54.790 37.990 1.00 0.00 H +ATOM 1034 HD13 LEU A 66 44.780 55.270 36.400 1.00 0.00 H +ATOM 1035 CD2 LEU A 66 43.130 53.460 37.470 1.00 0.00 C +ATOM 1036 HD21 LEU A 66 43.390 53.360 36.410 1.00 0.00 H +ATOM 1037 HD22 LEU A 66 43.810 52.840 38.060 1.00 0.00 H +ATOM 1038 HD23 LEU A 66 42.110 53.120 37.620 1.00 0.00 H +ATOM 1039 C LEU A 66 43.610 55.370 41.700 1.00 0.00 C +ATOM 1040 O LEU A 66 44.430 56.240 42.000 1.00 0.00 O +ATOM 1041 N GLY A 67 42.540 55.100 42.440 1.00 0.00 N +ATOM 1042 H GLY A 67 41.920 54.350 42.170 1.00 0.00 H +ATOM 1043 CA GLY A 67 42.190 55.860 43.630 1.00 0.00 C +ATOM 1044 HA3 GLY A 67 42.350 56.890 43.440 1.00 0.00 H +ATOM 1045 HA2 GLY A 67 41.160 55.700 43.840 1.00 0.00 H +ATOM 1046 C GLY A 67 43.000 55.460 44.850 1.00 0.00 C +ATOM 1047 O GLY A 67 42.650 56.040 45.880 1.00 0.00 O +ATOM 1048 N ARG A 68 43.960 54.530 44.830 1.00 0.00 N +ATOM 1049 H ARG A 68 44.280 54.150 43.950 1.00 0.00 H +ATOM 1050 CA ARG A 68 44.570 54.050 46.050 1.00 0.00 C +ATOM 1051 HA ARG A 68 43.800 53.950 46.820 1.00 0.00 H +ATOM 1052 CB ARG A 68 45.170 52.680 45.780 1.00 0.00 C +ATOM 1053 HB3 ARG A 68 44.370 51.930 45.700 1.00 0.00 H +ATOM 1054 HB2 ARG A 68 45.730 52.700 44.840 1.00 0.00 H +ATOM 1055 CG ARG A 68 46.110 52.310 46.920 1.00 0.00 C +ATOM 1056 HG3 ARG A 68 46.830 53.090 47.040 1.00 0.00 H +ATOM 1057 HG2 ARG A 68 45.540 52.210 47.810 1.00 0.00 H +ATOM 1058 CD ARG A 68 46.850 51.000 46.670 1.00 0.00 C +ATOM 1059 HD3 ARG A 68 46.270 50.170 47.080 1.00 0.00 H +ATOM 1060 HD2 ARG A 68 46.960 50.840 45.600 1.00 0.00 H +ATOM 1061 NE ARG A 68 48.180 51.030 47.300 1.00 0.00 N +ATOM 1062 HE ARG A 68 48.190 51.280 48.280 1.00 0.00 H +ATOM 1063 CZ ARG A 68 49.350 50.740 46.720 1.00 0.00 C +ATOM 1064 NH1 ARG A 68 49.520 50.370 45.450 1.00 0.00 N +ATOM 1065 HH11 ARG A 68 48.710 50.280 44.840 1.00 0.00 H +ATOM 1066 HH12 ARG A 68 50.440 50.180 45.090 1.00 0.00 H +ATOM 1067 NH2 ARG A 68 50.420 50.780 47.530 1.00 0.00 N +ATOM 1068 HH21 ARG A 68 50.300 51.000 48.510 1.00 0.00 H +ATOM 1069 HH22 ARG A 68 51.340 50.570 47.170 1.00 0.00 H +ATOM 1070 C ARG A 68 45.630 55.020 46.540 1.00 0.00 C +ATOM 1071 O ARG A 68 46.480 55.440 45.750 1.00 0.00 O +ATOM 1072 N ARG A 69 45.570 55.460 47.800 1.00 0.00 N +ATOM 1073 H ARG A 69 44.860 55.060 48.390 1.00 0.00 H +ATOM 1074 CA ARG A 69 46.410 56.460 48.430 1.00 0.00 C +ATOM 1075 HA ARG A 69 46.550 57.270 47.700 1.00 0.00 H +ATOM 1076 CB ARG A 69 45.700 57.060 49.640 1.00 0.00 C +ATOM 1077 HB3 ARG A 69 44.760 57.470 49.320 1.00 0.00 H +ATOM 1078 HB2 ARG A 69 45.530 56.280 50.350 1.00 0.00 H +ATOM 1079 CG ARG A 69 46.520 58.160 50.300 1.00 0.00 C +ATOM 1080 HG3 ARG A 69 47.310 57.720 50.920 1.00 0.00 H +ATOM 1081 HG2 ARG A 69 46.980 58.800 49.530 1.00 0.00 H +ATOM 1082 CD ARG A 69 45.590 59.000 51.180 1.00 0.00 C +ATOM 1083 HD3 ARG A 69 45.090 58.350 51.860 1.00 0.00 H +ATOM 1084 HD2 ARG A 69 46.180 59.690 51.740 1.00 0.00 H +ATOM 1085 NE ARG A 69 44.580 59.740 50.420 1.00 0.00 N +ATOM 1086 HE ARG A 69 43.630 59.420 50.520 1.00 0.00 H +ATOM 1087 CZ ARG A 69 44.800 60.790 49.610 1.00 0.00 C +ATOM 1088 NH1 ARG A 69 45.930 61.490 49.780 1.00 0.00 N +ATOM 1089 HH11 ARG A 69 46.590 61.220 50.490 1.00 0.00 H +ATOM 1090 HH12 ARG A 69 46.110 62.290 49.190 1.00 0.00 H +ATOM 1091 NH2 ARG A 69 43.900 61.110 48.670 1.00 0.00 N +ATOM 1092 HH21 ARG A 69 43.060 60.560 48.570 1.00 0.00 H +ATOM 1093 HH22 ARG A 69 44.060 61.900 48.070 1.00 0.00 H +ATOM 1094 C ARG A 69 47.760 55.810 48.660 1.00 0.00 C +ATOM 1095 O ARG A 69 47.750 54.740 49.260 1.00 0.00 O +ATOM 1096 N ILE A 70 48.870 56.490 48.370 1.00 0.00 N +ATOM 1097 H ILE A 70 48.780 57.370 47.890 1.00 0.00 H +ATOM 1098 CA ILE A 70 50.230 56.060 48.660 1.00 0.00 C +ATOM 1099 HA ILE A 70 50.210 55.140 49.250 1.00 0.00 H +ATOM 1100 CB ILE A 70 50.990 55.830 47.360 1.00 0.00 C +ATOM 1101 HB ILE A 70 50.970 56.750 46.780 1.00 0.00 H +ATOM 1102 CG2 ILE A 70 52.440 55.510 47.700 1.00 0.00 C +ATOM 1103 HG21 ILE A 70 52.480 54.560 48.250 1.00 0.00 H +ATOM 1104 HG22 ILE A 70 53.020 55.420 46.780 1.00 0.00 H +ATOM 1105 HG23 ILE A 70 52.850 56.300 48.320 1.00 0.00 H +ATOM 1106 CG1 ILE A 70 50.220 54.750 46.590 1.00 0.00 C +ATOM 1107 HG13 ILE A 70 50.080 53.960 47.230 1.00 0.00 H +ATOM 1108 HG12 ILE A 70 49.320 55.160 46.310 1.00 0.00 H +ATOM 1109 CD1 ILE A 70 50.900 54.230 45.340 1.00 0.00 C +ATOM 1110 HD11 ILE A 70 50.220 53.570 44.800 1.00 0.00 H +ATOM 1111 HD12 ILE A 70 51.180 55.060 44.690 1.00 0.00 H +ATOM 1112 HD13 ILE A 70 51.800 53.670 45.610 1.00 0.00 H +ATOM 1113 C ILE A 70 50.780 57.200 49.520 1.00 0.00 C +ATOM 1114 O ILE A 70 50.900 58.320 49.030 1.00 0.00 O +ATOM 1115 N HIS A 71 51.140 56.870 50.760 1.00 0.00 N +ATOM 1116 H HIS A 71 50.950 55.950 51.120 1.00 0.00 H +ATOM 1117 CA HIS A 71 51.790 57.830 51.630 1.00 0.00 C +ATOM 1118 HA HIS A 71 51.450 58.850 51.440 1.00 0.00 H +ATOM 1119 CB HIS A 71 51.600 57.420 53.080 1.00 0.00 C +ATOM 1120 HB3 HIS A 71 51.810 56.320 53.220 1.00 0.00 H +ATOM 1121 HB2 HIS A 71 52.350 57.930 53.750 1.00 0.00 H +ATOM 1122 CG HIS A 71 50.200 57.750 53.520 1.00 0.00 C +ATOM 1123 ND1 HIS A 71 49.460 57.000 54.440 1.00 0.00 N +ATOM 1124 CE1 HIS A 71 48.250 57.550 54.590 1.00 0.00 C +ATOM 1125 HE1 HIS A 71 47.490 57.210 55.280 1.00 0.00 H +ATOM 1126 NE2 HIS A 71 48.130 58.590 53.750 1.00 0.00 N +ATOM 1127 HE2 HIS A 71 47.310 59.160 53.600 1.00 0.00 H +ATOM 1128 CD2 HIS A 71 49.360 58.760 53.130 1.00 0.00 C +ATOM 1129 HD2 HIS A 71 49.610 59.550 52.440 1.00 0.00 H +ATOM 1130 C HIS A 71 53.290 57.690 51.430 1.00 0.00 C +ATOM 1131 O HIS A 71 53.760 56.660 50.950 1.00 0.00 O +ATOM 1132 N TYR A 72 54.050 58.720 51.800 1.00 0.00 N +ATOM 1133 H TYR A 72 53.550 59.470 52.280 1.00 0.00 H +ATOM 1134 CA TYR A 72 55.460 58.990 51.650 1.00 0.00 C +ATOM 1135 HA TYR A 72 55.980 58.100 52.000 1.00 0.00 H +ATOM 1136 CB TYR A 72 55.790 59.120 50.170 1.00 0.00 C +ATOM 1137 HB3 TYR A 72 56.840 59.100 50.050 1.00 0.00 H +ATOM 1138 HB2 TYR A 72 55.430 58.250 49.670 1.00 0.00 H +ATOM 1139 CG TYR A 72 55.250 60.340 49.460 1.00 0.00 C +ATOM 1140 CD1 TYR A 72 53.940 60.320 48.950 1.00 0.00 C +ATOM 1141 HD1 TYR A 72 53.350 59.420 49.000 1.00 0.00 H +ATOM 1142 CE1 TYR A 72 53.410 61.490 48.390 1.00 0.00 C +ATOM 1143 HE1 TYR A 72 52.380 61.480 48.070 1.00 0.00 H +ATOM 1144 CZ TYR A 72 54.160 62.670 48.230 1.00 0.00 C +ATOM 1145 OH TYR A 72 53.550 63.800 47.780 1.00 0.00 O +ATOM 1146 HH TYR A 72 54.150 64.550 47.720 1.00 0.00 H +ATOM 1147 CE2 TYR A 72 55.450 62.700 48.790 1.00 0.00 C +ATOM 1148 HE2 TYR A 72 56.040 63.600 48.760 1.00 0.00 H +ATOM 1149 CD2 TYR A 72 55.950 61.540 49.400 1.00 0.00 C +ATOM 1150 HD2 TYR A 72 56.930 61.590 49.850 1.00 0.00 H +ATOM 1151 C TYR A 72 56.080 60.150 52.430 1.00 0.00 C +ATOM 1152 O TYR A 72 55.280 60.840 53.070 1.00 0.00 O +ATOM 1153 N SER A 73 57.390 60.360 52.480 1.00 0.00 N +ATOM 1154 H SER A 73 57.970 59.870 51.800 1.00 0.00 H +ATOM 1155 CA SER A 73 58.110 61.210 53.410 1.00 0.00 C +ATOM 1156 HA SER A 73 57.350 61.820 53.890 1.00 0.00 H +ATOM 1157 CB SER A 73 58.730 60.350 54.510 1.00 0.00 C +ATOM 1158 HB3 SER A 73 58.010 59.650 54.820 1.00 0.00 H +ATOM 1159 HB2 SER A 73 59.570 59.860 54.110 1.00 0.00 H +ATOM 1160 OG SER A 73 59.140 61.090 55.630 1.00 0.00 O +ATOM 1161 HG SER A 73 59.940 60.680 55.990 1.00 0.00 H +ATOM 1162 C SER A 73 59.110 62.180 52.800 1.00 0.00 C +ATOM 1163 O SER A 73 59.430 62.140 51.620 1.00 0.00 O +ATOM 1164 N GLN A 74 59.670 63.090 53.610 1.00 0.00 N +ATOM 1165 H GLN A 74 59.340 63.170 54.560 1.00 0.00 H +ATOM 1166 CA GLN A 74 60.750 63.980 53.210 1.00 0.00 C +ATOM 1167 HA GLN A 74 60.380 64.590 52.390 1.00 0.00 H +ATOM 1168 CB GLN A 74 61.080 64.910 54.370 1.00 0.00 C +ATOM 1169 HB3 GLN A 74 60.170 65.460 54.700 1.00 0.00 H +ATOM 1170 HB2 GLN A 74 61.470 64.330 55.230 1.00 0.00 H +ATOM 1171 CG GLN A 74 62.140 65.890 53.880 1.00 0.00 C +ATOM 1172 HG3 GLN A 74 62.750 66.150 54.700 1.00 0.00 H +ATOM 1173 HG2 GLN A 74 62.730 65.400 53.160 1.00 0.00 H +ATOM 1174 CD GLN A 74 61.600 67.170 53.260 1.00 0.00 C +ATOM 1175 OE1 GLN A 74 61.800 67.490 52.090 1.00 0.00 O +ATOM 1176 NE2 GLN A 74 61.020 68.050 54.080 1.00 0.00 N +ATOM 1177 HE21 GLN A 74 60.970 67.850 55.070 1.00 0.00 H +ATOM 1178 HE22 GLN A 74 60.650 68.910 53.710 1.00 0.00 H +ATOM 1179 C GLN A 74 61.960 63.220 52.700 1.00 0.00 C +ATOM 1180 O GLN A 74 62.610 63.580 51.710 1.00 0.00 O +ATOM 1181 N ASN A 75 62.260 62.100 53.370 1.00 0.00 N +ATOM 1182 H ASN A 75 61.670 61.900 54.160 1.00 0.00 H +ATOM 1183 CA ASN A 75 63.310 61.120 53.160 1.00 0.00 C +ATOM 1184 HA ASN A 75 64.250 61.650 53.320 1.00 0.00 H +ATOM 1185 CB ASN A 75 63.240 60.070 54.270 1.00 0.00 C +ATOM 1186 HB3 ASN A 75 62.500 59.360 54.010 1.00 0.00 H +ATOM 1187 HB2 ASN A 75 64.180 59.590 54.330 1.00 0.00 H +ATOM 1188 CG ASN A 75 62.900 60.640 55.640 1.00 0.00 C +ATOM 1189 OD1 ASN A 75 61.760 60.460 56.060 1.00 0.00 O +ATOM 1190 ND2 ASN A 75 63.800 61.330 56.350 1.00 0.00 N +ATOM 1191 HD21 ASN A 75 64.730 61.480 55.980 1.00 0.00 H +ATOM 1192 HD22 ASN A 75 63.550 61.700 57.260 1.00 0.00 H +ATOM 1193 C ASN A 75 63.430 60.490 51.790 1.00 0.00 C +ATOM 1194 O ASN A 75 64.520 60.120 51.360 1.00 0.00 O +ATOM 1195 N ASP A 76 62.310 60.380 51.060 1.00 0.00 N +ATOM 1196 H ASP A 76 61.430 60.710 51.430 1.00 0.00 H +ATOM 1197 CA ASP A 76 62.310 59.790 49.740 1.00 0.00 C +ATOM 1198 HA ASP A 76 63.280 59.320 49.610 1.00 0.00 H +ATOM 1199 CB ASP A 76 61.290 58.650 49.730 1.00 0.00 C +ATOM 1200 HB3 ASP A 76 61.400 58.070 48.820 1.00 0.00 H +ATOM 1201 HB2 ASP A 76 61.480 57.990 50.580 1.00 0.00 H +ATOM 1202 CG ASP A 76 59.860 59.180 49.820 1.00 0.00 C +ATOM 1203 OD1 ASP A 76 59.430 59.770 48.800 1.00 0.00 O +ATOM 1204 OD2 ASP A 76 59.280 58.880 50.880 1.00 0.00 O +ATOM 1205 C ASP A 76 62.170 60.790 48.600 1.00 0.00 C +ATOM 1206 O ASP A 76 62.370 60.430 47.450 1.00 0.00 O +ATOM 1207 N LEU A 77 61.970 62.080 48.870 1.00 0.00 N +ATOM 1208 H LEU A 77 61.780 62.350 49.830 1.00 0.00 H +ATOM 1209 CA LEU A 77 62.020 63.160 47.900 1.00 0.00 C +ATOM 1210 HA LEU A 77 61.290 62.920 47.130 1.00 0.00 H +ATOM 1211 CB LEU A 77 61.670 64.540 48.440 1.00 0.00 C +ATOM 1212 HB3 LEU A 77 62.390 64.800 49.110 1.00 0.00 H +ATOM 1213 HB2 LEU A 77 61.650 65.180 47.640 1.00 0.00 H +ATOM 1214 CG LEU A 77 60.320 64.680 49.150 1.00 0.00 C +ATOM 1215 HG LEU A 77 60.400 64.260 50.150 1.00 0.00 H +ATOM 1216 CD1 LEU A 77 60.020 66.170 49.230 1.00 0.00 C +ATOM 1217 HD11 LEU A 77 59.900 66.580 48.230 1.00 0.00 H +ATOM 1218 HD12 LEU A 77 59.100 66.320 49.800 1.00 0.00 H +ATOM 1219 HD13 LEU A 77 60.840 66.680 49.740 1.00 0.00 H +ATOM 1220 CD2 LEU A 77 59.180 63.990 48.400 1.00 0.00 C +ATOM 1221 HD21 LEU A 77 59.330 62.910 48.430 1.00 0.00 H +ATOM 1222 HD22 LEU A 77 58.240 64.250 48.870 1.00 0.00 H +ATOM 1223 HD23 LEU A 77 59.180 64.320 47.360 1.00 0.00 H +ATOM 1224 C LEU A 77 63.390 63.150 47.230 1.00 0.00 C +ATOM 1225 O LEU A 77 64.390 63.270 47.940 1.00 0.00 O +ATOM 1226 N VAL A 78 63.420 63.250 45.900 1.00 0.00 N +ATOM 1227 H VAL A 78 62.580 63.140 45.340 1.00 0.00 H +ATOM 1228 CA VAL A 78 64.690 63.510 45.260 1.00 0.00 C +ATOM 1229 HA VAL A 78 65.490 63.530 46.010 1.00 0.00 H +ATOM 1230 CB VAL A 78 64.930 62.390 44.260 1.00 0.00 C +ATOM 1231 HB VAL A 78 65.830 62.640 43.710 1.00 0.00 H +ATOM 1232 CG1 VAL A 78 65.220 61.070 44.990 1.00 0.00 C +ATOM 1233 HG11 VAL A 78 65.970 61.240 45.760 1.00 0.00 H +ATOM 1234 HG12 VAL A 78 64.300 60.700 45.440 1.00 0.00 H +ATOM 1235 HG13 VAL A 78 65.590 60.340 44.270 1.00 0.00 H +ATOM 1236 CG2 VAL A 78 63.810 62.240 43.240 1.00 0.00 C +ATOM 1237 HG21 VAL A 78 63.790 63.110 42.590 1.00 0.00 H +ATOM 1238 HG22 VAL A 78 63.970 61.340 42.640 1.00 0.00 H +ATOM 1239 HG23 VAL A 78 62.850 62.160 43.760 1.00 0.00 H +ATOM 1240 C VAL A 78 64.630 64.840 44.520 1.00 0.00 C +ATOM 1241 O VAL A 78 63.740 65.680 44.650 1.00 0.00 O +ATOM 1242 N GLU A 79 65.610 65.140 43.670 1.00 0.00 N +ATOM 1243 H GLU A 79 66.350 64.480 43.520 1.00 0.00 H +ATOM 1244 CA GLU A 79 65.680 66.390 42.940 1.00 0.00 C +ATOM 1245 HA GLU A 79 65.700 67.200 43.660 1.00 0.00 H +ATOM 1246 CB GLU A 79 66.950 66.500 42.090 1.00 0.00 C +ATOM 1247 HB3 GLU A 79 67.140 65.550 41.610 1.00 0.00 H +ATOM 1248 HB2 GLU A 79 66.810 67.260 41.340 1.00 0.00 H +ATOM 1249 CG GLU A 79 68.150 66.870 42.960 1.00 0.00 C +ATOM 1250 HG3 GLU A 79 68.120 67.960 43.210 1.00 0.00 H +ATOM 1251 HG2 GLU A 79 68.110 66.320 43.930 1.00 0.00 H +ATOM 1252 CD GLU A 79 69.410 66.520 42.190 1.00 0.00 C +ATOM 1253 OE1 GLU A 79 69.670 67.210 41.180 1.00 0.00 O +ATOM 1254 OE2 GLU A 79 70.090 65.540 42.560 1.00 0.00 O +ATOM 1255 C GLU A 79 64.520 66.630 41.990 1.00 0.00 C +ATOM 1256 O GLU A 79 64.140 65.680 41.310 1.00 0.00 O +ATOM 1257 N TYR A 80 64.000 67.860 41.880 1.00 0.00 N +ATOM 1258 H TYR A 80 64.430 68.640 42.360 1.00 0.00 H +ATOM 1259 CA TYR A 80 62.830 68.120 41.070 1.00 0.00 C +ATOM 1260 HA TYR A 80 62.530 69.140 41.330 1.00 0.00 H +ATOM 1261 CB TYR A 80 63.190 68.170 39.590 1.00 0.00 C +ATOM 1262 HB3 TYR A 80 64.120 68.700 39.480 1.00 0.00 H +ATOM 1263 HB2 TYR A 80 63.410 67.170 39.250 1.00 0.00 H +ATOM 1264 CG TYR A 80 62.150 68.790 38.690 1.00 0.00 C +ATOM 1265 CD1 TYR A 80 62.170 70.150 38.360 1.00 0.00 C +ATOM 1266 HD1 TYR A 80 62.920 70.800 38.790 1.00 0.00 H +ATOM 1267 CE1 TYR A 80 61.210 70.650 37.470 1.00 0.00 C +ATOM 1268 HE1 TYR A 80 61.240 71.690 37.200 1.00 0.00 H +ATOM 1269 CZ TYR A 80 60.220 69.810 36.940 1.00 0.00 C +ATOM 1270 OH TYR A 80 59.260 70.350 36.130 1.00 0.00 O +ATOM 1271 HH TYR A 80 58.620 69.700 35.820 1.00 0.00 H +ATOM 1272 CE2 TYR A 80 60.260 68.430 37.240 1.00 0.00 C +ATOM 1273 HE2 TYR A 80 59.560 67.760 36.760 1.00 0.00 H +ATOM 1274 CD2 TYR A 80 61.190 67.920 38.160 1.00 0.00 C +ATOM 1275 HD2 TYR A 80 61.160 66.880 38.450 1.00 0.00 H +ATOM 1276 C TYR A 80 61.640 67.250 41.450 1.00 0.00 C +ATOM 1277 O TYR A 80 61.300 66.200 40.910 1.00 0.00 O +ATOM 1278 N SER A 81 60.840 67.700 42.420 1.00 0.00 N +ATOM 1279 H SER A 81 61.050 68.600 42.820 1.00 0.00 H +ATOM 1280 CA SER A 81 59.680 67.030 42.990 1.00 0.00 C +ATOM 1281 HA SER A 81 59.420 66.190 42.340 1.00 0.00 H +ATOM 1282 CB SER A 81 60.160 66.470 44.330 1.00 0.00 C +ATOM 1283 HB3 SER A 81 59.320 65.960 44.840 1.00 0.00 H +ATOM 1284 HB2 SER A 81 60.980 65.750 44.170 1.00 0.00 H +ATOM 1285 OG SER A 81 60.610 67.550 45.110 1.00 0.00 O +ATOM 1286 HG SER A 81 60.090 68.330 44.890 1.00 0.00 H +ATOM 1287 C SER A 81 58.490 67.970 43.060 1.00 0.00 C +ATOM 1288 O SER A 81 57.900 68.070 44.140 1.00 0.00 O +ATOM 1289 N PRO A 82 58.250 68.790 42.030 1.00 0.00 N +ATOM 1290 CD PRO A 82 58.690 68.670 40.660 1.00 0.00 C +ATOM 1291 HD3 PRO A 82 59.710 69.130 40.530 1.00 0.00 H +ATOM 1292 HD2 PRO A 82 58.760 67.590 40.350 1.00 0.00 H +ATOM 1293 CG PRO A 82 57.660 69.400 39.810 1.00 0.00 C +ATOM 1294 HG3 PRO A 82 58.090 69.750 38.800 1.00 0.00 H +ATOM 1295 HG2 PRO A 82 56.750 68.740 39.570 1.00 0.00 H +ATOM 1296 CB PRO A 82 57.290 70.570 40.720 1.00 0.00 C +ATOM 1297 HB3 PRO A 82 58.010 71.460 40.590 1.00 0.00 H +ATOM 1298 HB2 PRO A 82 56.240 70.970 40.510 1.00 0.00 H +ATOM 1299 CA PRO A 82 57.400 69.960 42.110 1.00 0.00 C +ATOM 1300 HA PRO A 82 57.880 70.680 42.770 1.00 0.00 H +ATOM 1301 C PRO A 82 55.980 69.740 42.600 1.00 0.00 C +ATOM 1302 O PRO A 82 55.490 70.700 43.200 1.00 0.00 O +ATOM 1303 N VAL A 83 55.390 68.550 42.430 1.00 0.00 N +ATOM 1304 H VAL A 83 55.900 67.800 41.990 1.00 0.00 H +ATOM 1305 CA VAL A 83 54.030 68.300 42.860 1.00 0.00 C +ATOM 1306 HA VAL A 83 53.560 69.250 43.100 1.00 0.00 H +ATOM 1307 CB VAL A 83 53.200 67.590 41.800 1.00 0.00 C +ATOM 1308 HB VAL A 83 53.640 66.600 41.660 1.00 0.00 H +ATOM 1309 CG1 VAL A 83 51.740 67.390 42.210 1.00 0.00 C +ATOM 1310 HG11 VAL A 83 51.320 68.340 42.520 1.00 0.00 H +ATOM 1311 HG12 VAL A 83 51.180 67.000 41.360 1.00 0.00 H +ATOM 1312 HG13 VAL A 83 51.690 66.680 43.030 1.00 0.00 H +ATOM 1313 CG2 VAL A 83 53.170 68.270 40.440 1.00 0.00 C +ATOM 1314 HG21 VAL A 83 52.870 69.310 40.550 1.00 0.00 H +ATOM 1315 HG22 VAL A 83 54.160 68.220 39.980 1.00 0.00 H +ATOM 1316 HG23 VAL A 83 52.450 67.760 39.790 1.00 0.00 H +ATOM 1317 C VAL A 83 54.120 67.470 44.140 1.00 0.00 C +ATOM 1318 O VAL A 83 53.310 67.730 45.020 1.00 0.00 O +ATOM 1319 N THR A 84 55.000 66.480 44.290 1.00 0.00 N +ATOM 1320 H THR A 84 55.640 66.310 43.520 1.00 0.00 H +ATOM 1321 CA THR A 84 55.170 65.600 45.430 1.00 0.00 C +ATOM 1322 HA THR A 84 54.190 65.160 45.630 1.00 0.00 H +ATOM 1323 CB THR A 84 56.120 64.440 45.160 1.00 0.00 C +ATOM 1324 HB THR A 84 56.520 64.120 46.120 1.00 0.00 H +ATOM 1325 CG2 THR A 84 55.430 63.230 44.530 1.00 0.00 C +ATOM 1326 HG21 THR A 84 56.080 62.360 44.610 1.00 0.00 H +ATOM 1327 HG22 THR A 84 54.500 63.030 45.050 1.00 0.00 H +ATOM 1328 HG23 THR A 84 55.230 63.430 43.480 1.00 0.00 H +ATOM 1329 OG1 THR A 84 57.220 64.810 44.360 1.00 0.00 O +ATOM 1330 HG1 THR A 84 57.010 64.600 43.440 1.00 0.00 H +ATOM 1331 C THR A 84 55.590 66.300 46.710 1.00 0.00 C +ATOM 1332 O THR A 84 55.100 65.900 47.760 1.00 0.00 O +ATOM 1333 N GLU A 85 56.380 67.380 46.670 1.00 0.00 N +ATOM 1334 H GLU A 85 56.680 67.740 45.770 1.00 0.00 H +ATOM 1335 CA GLU A 85 56.850 68.060 47.850 1.00 0.00 C +ATOM 1336 HA GLU A 85 57.300 67.310 48.500 1.00 0.00 H +ATOM 1337 CB GLU A 85 57.960 69.050 47.480 1.00 0.00 C +ATOM 1338 HB3 GLU A 85 58.340 69.450 48.350 1.00 0.00 H +ATOM 1339 HB2 GLU A 85 58.690 68.520 46.960 1.00 0.00 H +ATOM 1340 CG GLU A 85 57.510 70.210 46.590 1.00 0.00 C +ATOM 1341 HG3 GLU A 85 57.070 69.800 45.750 1.00 0.00 H +ATOM 1342 HG2 GLU A 85 56.800 70.750 47.120 1.00 0.00 H +ATOM 1343 CD GLU A 85 58.580 71.180 46.130 1.00 0.00 C +ATOM 1344 OE1 GLU A 85 59.790 70.900 45.950 1.00 0.00 O +ATOM 1345 OE2 GLU A 85 58.250 72.360 45.890 1.00 0.00 O +ATOM 1346 C GLU A 85 55.750 68.740 48.660 1.00 0.00 C +ATOM 1347 O GLU A 85 55.920 68.920 49.870 1.00 0.00 O +ATOM 1348 N LYS A 86 54.580 68.940 48.050 1.00 0.00 N +ATOM 1349 H LYS A 86 54.500 68.710 47.080 1.00 0.00 H +ATOM 1350 CA LYS A 86 53.410 69.490 48.700 1.00 0.00 C +ATOM 1351 HA LYS A 86 53.710 70.300 49.370 1.00 0.00 H +ATOM 1352 CB LYS A 86 52.570 70.070 47.560 1.00 0.00 C +ATOM 1353 HB3 LYS A 86 53.060 70.930 47.200 1.00 0.00 H +ATOM 1354 HB2 LYS A 86 52.500 69.340 46.810 1.00 0.00 H +ATOM 1355 CG LYS A 86 51.160 70.470 47.970 1.00 0.00 C +ATOM 1356 HG3 LYS A 86 50.530 69.560 48.230 1.00 0.00 H +ATOM 1357 HG2 LYS A 86 51.170 71.150 48.880 1.00 0.00 H +ATOM 1358 CD LYS A 86 50.610 71.190 46.740 1.00 0.00 C +ATOM 1359 HD3 LYS A 86 51.360 71.930 46.350 1.00 0.00 H +ATOM 1360 HD2 LYS A 86 50.390 70.460 45.920 1.00 0.00 H +ATOM 1361 CE LYS A 86 49.340 71.900 47.180 1.00 0.00 C +ATOM 1362 HE3 LYS A 86 48.920 71.330 47.890 1.00 0.00 H +ATOM 1363 HE2 LYS A 86 49.620 72.780 47.570 1.00 0.00 H +ATOM 1364 NZ LYS A 86 48.280 72.180 46.200 1.00 0.00 N +ATOM 1365 HZ1 LYS A 86 47.870 71.320 45.890 1.00 0.00 H +ATOM 1366 HZ2 LYS A 86 47.570 72.760 46.620 1.00 0.00 H +ATOM 1367 HZ3 LYS A 86 48.680 72.670 45.400 1.00 0.00 H +ATOM 1368 C LYS A 86 52.630 68.450 49.490 1.00 0.00 C +ATOM 1369 O LYS A 86 52.190 68.630 50.620 1.00 0.00 O +ATOM 1370 N HIS A 87 52.460 67.250 48.930 1.00 0.00 N +ATOM 1371 H HIS A 87 53.020 67.000 48.130 1.00 0.00 H +ATOM 1372 CA HIS A 87 51.520 66.260 49.420 1.00 0.00 C +ATOM 1373 HA HIS A 87 50.750 66.780 49.980 1.00 0.00 H +ATOM 1374 CB HIS A 87 50.890 65.730 48.140 1.00 0.00 C +ATOM 1375 HB3 HIS A 87 51.660 65.400 47.490 1.00 0.00 H +ATOM 1376 HB2 HIS A 87 50.320 64.870 48.370 1.00 0.00 H +ATOM 1377 CG HIS A 87 50.020 66.690 47.390 1.00 0.00 C +ATOM 1378 ND1 HIS A 87 48.950 67.440 47.880 1.00 0.00 N +ATOM 1379 CE1 HIS A 87 48.420 68.090 46.840 1.00 0.00 C +ATOM 1380 HE1 HIS A 87 47.540 68.720 46.880 1.00 0.00 H +ATOM 1381 NE2 HIS A 87 49.140 67.840 45.740 1.00 0.00 N +ATOM 1382 HE2 HIS A 87 48.990 68.270 44.830 1.00 0.00 H +ATOM 1383 CD2 HIS A 87 50.120 66.920 46.040 1.00 0.00 C +ATOM 1384 HD2 HIS A 87 50.820 66.460 45.350 1.00 0.00 H +ATOM 1385 C HIS A 87 52.160 65.240 50.350 1.00 0.00 C +ATOM 1386 O HIS A 87 51.540 64.210 50.600 1.00 0.00 O +ATOM 1387 N LEU A 88 53.220 65.610 51.070 1.00 0.00 N +ATOM 1388 H LEU A 88 53.670 66.490 50.870 1.00 0.00 H +ATOM 1389 CA LEU A 88 53.790 64.830 52.150 1.00 0.00 C +ATOM 1390 HA LEU A 88 54.240 63.940 51.710 1.00 0.00 H +ATOM 1391 CB LEU A 88 54.930 65.670 52.730 1.00 0.00 C +ATOM 1392 HB3 LEU A 88 54.570 66.640 52.870 1.00 0.00 H +ATOM 1393 HB2 LEU A 88 55.210 65.240 53.650 1.00 0.00 H +ATOM 1394 CG LEU A 88 56.170 65.740 51.850 1.00 0.00 C +ATOM 1395 HG LEU A 88 55.910 66.100 50.850 1.00 0.00 H +ATOM 1396 CD1 LEU A 88 57.240 66.620 52.480 1.00 0.00 C +ATOM 1397 HD11 LEU A 88 57.420 66.300 53.500 1.00 0.00 H +ATOM 1398 HD12 LEU A 88 58.160 66.540 51.900 1.00 0.00 H +ATOM 1399 HD13 LEU A 88 56.900 67.660 52.480 1.00 0.00 H +ATOM 1400 CD2 LEU A 88 56.780 64.340 51.770 1.00 0.00 C +ATOM 1401 HD21 LEU A 88 56.160 63.700 51.150 1.00 0.00 H +ATOM 1402 HD22 LEU A 88 57.780 64.410 51.340 1.00 0.00 H +ATOM 1403 HD23 LEU A 88 56.850 63.920 52.780 1.00 0.00 H +ATOM 1404 C LEU A 88 52.880 64.370 53.280 1.00 0.00 C +ATOM 1405 O LEU A 88 53.070 63.280 53.820 1.00 0.00 O +ATOM 1406 N THR A 89 51.890 65.150 53.720 1.00 0.00 N +ATOM 1407 H THR A 89 51.680 66.000 53.220 1.00 0.00 H +ATOM 1408 CA THR A 89 51.090 64.870 54.890 1.00 0.00 C +ATOM 1409 HA THR A 89 51.690 64.320 55.610 1.00 0.00 H +ATOM 1410 CB THR A 89 50.550 66.120 55.580 1.00 0.00 C +ATOM 1411 HB THR A 89 49.690 66.440 54.990 1.00 0.00 H +ATOM 1412 CG2 THR A 89 50.020 65.790 56.970 1.00 0.00 C +ATOM 1413 HG21 THR A 89 50.060 66.690 57.590 1.00 0.00 H +ATOM 1414 HG22 THR A 89 48.990 65.440 56.900 1.00 0.00 H +ATOM 1415 HG23 THR A 89 50.640 65.010 57.420 1.00 0.00 H +ATOM 1416 OG1 THR A 89 51.440 67.210 55.600 1.00 0.00 O +ATOM 1417 HG1 THR A 89 51.420 67.640 54.740 1.00 0.00 H +ATOM 1418 C THR A 89 49.860 64.030 54.550 1.00 0.00 C +ATOM 1419 O THR A 89 49.500 63.090 55.260 1.00 0.00 O +ATOM 1420 N ASP A 90 49.210 64.320 53.430 1.00 0.00 N +ATOM 1421 H ASP A 90 49.470 65.170 52.950 1.00 0.00 H +ATOM 1422 CA ASP A 90 48.150 63.570 52.770 1.00 0.00 C +ATOM 1423 HA ASP A 90 47.470 63.270 53.570 1.00 0.00 H +ATOM 1424 CB ASP A 90 47.330 64.490 51.880 1.00 0.00 C +ATOM 1425 HB3 ASP A 90 47.990 65.040 51.190 1.00 0.00 H +ATOM 1426 HB2 ASP A 90 46.630 63.900 51.260 1.00 0.00 H +ATOM 1427 CG ASP A 90 46.550 65.470 52.750 1.00 0.00 C +ATOM 1428 OD1 ASP A 90 45.640 65.020 53.480 1.00 0.00 O +ATOM 1429 OD2 ASP A 90 46.770 66.690 52.610 1.00 0.00 O +ATOM 1430 C ASP A 90 48.580 62.260 52.110 1.00 0.00 C +ATOM 1431 O ASP A 90 47.840 61.290 51.980 1.00 0.00 O +ATOM 1432 N GLY A 91 49.690 62.330 51.380 1.00 0.00 N +ATOM 1433 H GLY A 91 50.350 63.060 51.620 1.00 0.00 H +ATOM 1434 CA GLY A 91 50.100 61.480 50.280 1.00 0.00 C +ATOM 1435 HA3 GLY A 91 51.150 61.630 50.090 1.00 0.00 H +ATOM 1436 HA2 GLY A 91 49.940 60.450 50.560 1.00 0.00 H +ATOM 1437 C GLY A 91 49.300 61.790 49.020 1.00 0.00 C +ATOM 1438 O GLY A 91 48.630 62.820 48.940 1.00 0.00 O +ATOM 1439 N MET A 92 49.440 60.890 48.050 1.00 0.00 N +ATOM 1440 H MET A 92 50.020 60.080 48.190 1.00 0.00 H +ATOM 1441 CA MET A 92 48.770 61.030 46.770 1.00 0.00 C +ATOM 1442 HA MET A 92 47.960 61.760 46.880 1.00 0.00 H +ATOM 1443 CB MET A 92 49.770 61.580 45.750 1.00 0.00 C +ATOM 1444 HB3 MET A 92 50.590 60.950 45.750 1.00 0.00 H +ATOM 1445 HB2 MET A 92 49.300 61.580 44.820 1.00 0.00 H +ATOM 1446 CG MET A 92 50.260 62.990 46.030 1.00 0.00 C +ATOM 1447 HG3 MET A 92 49.400 63.680 46.160 1.00 0.00 H +ATOM 1448 HG2 MET A 92 50.770 63.030 47.010 1.00 0.00 H +ATOM 1449 SD MET A 92 51.370 63.620 44.730 1.00 0.00 S +ATOM 1450 CE MET A 92 50.100 63.840 43.460 1.00 0.00 C +ATOM 1451 HE1 MET A 92 49.240 64.360 43.880 1.00 0.00 H +ATOM 1452 HE2 MET A 92 50.510 64.430 42.640 1.00 0.00 H +ATOM 1453 HE3 MET A 92 49.790 62.870 43.080 1.00 0.00 H +ATOM 1454 C MET A 92 48.170 59.710 46.320 1.00 0.00 C +ATOM 1455 O MET A 92 48.550 58.660 46.840 1.00 0.00 O +ATOM 1456 N THR A 93 47.190 59.740 45.410 1.00 0.00 N +ATOM 1457 H THR A 93 46.790 60.630 45.120 1.00 0.00 H +ATOM 1458 CA THR A 93 46.670 58.530 44.820 1.00 0.00 C +ATOM 1459 HA THR A 93 46.750 57.700 45.520 1.00 0.00 H +ATOM 1460 CB THR A 93 45.200 58.770 44.470 1.00 0.00 C +ATOM 1461 HB THR A 93 44.840 57.840 44.030 1.00 0.00 H +ATOM 1462 CG2 THR A 93 44.320 59.030 45.690 1.00 0.00 C +ATOM 1463 HG21 THR A 93 43.270 58.930 45.400 1.00 0.00 H +ATOM 1464 HG22 THR A 93 44.550 58.310 46.470 1.00 0.00 H +ATOM 1465 HG23 THR A 93 44.500 60.040 46.060 1.00 0.00 H +ATOM 1466 OG1 THR A 93 44.940 59.780 43.520 1.00 0.00 O +ATOM 1467 HG1 THR A 93 44.910 60.620 43.970 1.00 0.00 H +ATOM 1468 C THR A 93 47.410 58.210 43.530 1.00 0.00 C +ATOM 1469 O THR A 93 48.140 59.030 42.970 1.00 0.00 O +ATOM 1470 N VAL A 94 47.200 57.010 42.990 1.00 0.00 N +ATOM 1471 H VAL A 94 46.490 56.410 43.400 1.00 0.00 H +ATOM 1472 CA VAL A 94 47.900 56.480 41.830 1.00 0.00 C +ATOM 1473 HA VAL A 94 48.960 56.540 42.060 1.00 0.00 H +ATOM 1474 CB VAL A 94 47.550 55.010 41.690 1.00 0.00 C +ATOM 1475 HB VAL A 94 46.520 54.870 42.030 1.00 0.00 H +ATOM 1476 CG1 VAL A 94 47.650 54.380 40.300 1.00 0.00 C +ATOM 1477 HG11 VAL A 94 47.330 53.340 40.340 1.00 0.00 H +ATOM 1478 HG12 VAL A 94 47.010 54.930 39.600 1.00 0.00 H +ATOM 1479 HG13 VAL A 94 48.680 54.430 39.950 1.00 0.00 H +ATOM 1480 CG2 VAL A 94 48.440 54.130 42.560 1.00 0.00 C +ATOM 1481 HG21 VAL A 94 48.280 54.370 43.610 1.00 0.00 H +ATOM 1482 HG22 VAL A 94 48.210 53.080 42.380 1.00 0.00 H +ATOM 1483 HG23 VAL A 94 49.490 54.320 42.310 1.00 0.00 H +ATOM 1484 C VAL A 94 47.670 57.290 40.560 1.00 0.00 C +ATOM 1485 O VAL A 94 48.550 57.530 39.740 1.00 0.00 O +ATOM 1486 N ARG A 95 46.460 57.830 40.390 1.00 0.00 N +ATOM 1487 H ARG A 95 45.720 57.570 41.020 1.00 0.00 H +ATOM 1488 CA ARG A 95 46.150 58.780 39.340 1.00 0.00 C +ATOM 1489 HA ARG A 95 46.300 58.310 38.370 1.00 0.00 H +ATOM 1490 CB ARG A 95 44.670 59.090 39.530 1.00 0.00 C +ATOM 1491 HB3 ARG A 95 44.110 58.160 39.670 1.00 0.00 H +ATOM 1492 HB2 ARG A 95 44.540 59.730 40.410 1.00 0.00 H +ATOM 1493 CG ARG A 95 44.150 59.820 38.290 1.00 0.00 C +ATOM 1494 HG3 ARG A 95 44.750 60.700 38.120 1.00 0.00 H +ATOM 1495 HG2 ARG A 95 44.230 59.160 37.440 1.00 0.00 H +ATOM 1496 CD ARG A 95 42.690 60.220 38.480 1.00 0.00 C +ATOM 1497 HD3 ARG A 95 42.620 60.780 39.360 1.00 0.00 H +ATOM 1498 HD2 ARG A 95 42.420 60.830 37.670 1.00 0.00 H +ATOM 1499 NE ARG A 95 41.740 59.110 38.560 1.00 0.00 N +ATOM 1500 HE ARG A 95 41.850 58.590 39.420 1.00 0.00 H +ATOM 1501 CZ ARG A 95 40.770 58.650 37.760 1.00 0.00 C +ATOM 1502 NH1 ARG A 95 40.380 59.230 36.620 1.00 0.00 N +ATOM 1503 HH11 ARG A 95 40.830 60.080 36.300 1.00 0.00 H +ATOM 1504 HH12 ARG A 95 39.640 58.820 36.070 1.00 0.00 H +ATOM 1505 NH2 ARG A 95 40.000 57.630 38.160 1.00 0.00 N +ATOM 1506 HH21 ARG A 95 40.160 57.200 39.060 1.00 0.00 H +ATOM 1507 HH22 ARG A 95 39.270 57.280 37.550 1.00 0.00 H +ATOM 1508 C ARG A 95 47.040 60.020 39.440 1.00 0.00 C +ATOM 1509 O ARG A 95 47.650 60.380 38.440 1.00 0.00 O +ATOM 1510 N GLU A 96 46.930 60.740 40.560 1.00 0.00 N +ATOM 1511 H GLU A 96 46.360 60.390 41.320 1.00 0.00 H +ATOM 1512 CA GLU A 96 47.590 62.020 40.770 1.00 0.00 C +ATOM 1513 HA GLU A 96 47.270 62.690 39.980 1.00 0.00 H +ATOM 1514 CB GLU A 96 47.120 62.600 42.100 1.00 0.00 C +ATOM 1515 HB3 GLU A 96 47.470 61.980 42.900 1.00 0.00 H +ATOM 1516 HB2 GLU A 96 47.510 63.590 42.210 1.00 0.00 H +ATOM 1517 CG GLU A 96 45.590 62.670 42.180 1.00 0.00 C +ATOM 1518 HG3 GLU A 96 45.230 63.390 41.460 1.00 0.00 H +ATOM 1519 HG2 GLU A 96 45.180 61.700 41.920 1.00 0.00 H +ATOM 1520 CD GLU A 96 45.120 63.060 43.570 1.00 0.00 C +ATOM 1521 OE1 GLU A 96 45.210 62.190 44.470 1.00 0.00 O +ATOM 1522 OE2 GLU A 96 44.660 64.200 43.780 1.00 0.00 O +ATOM 1523 C GLU A 96 49.100 61.890 40.710 1.00 0.00 C +ATOM 1524 O GLU A 96 49.750 62.660 40.000 1.00 0.00 O +ATOM 1525 N LEU A 97 49.690 60.850 41.290 1.00 0.00 N +ATOM 1526 H LEU A 97 49.190 60.290 41.970 1.00 0.00 H +ATOM 1527 CA LEU A 97 51.060 60.470 40.990 1.00 0.00 C +ATOM 1528 HA LEU A 97 51.720 61.230 41.400 1.00 0.00 H +ATOM 1529 CB LEU A 97 51.340 59.150 41.700 1.00 0.00 C +ATOM 1530 HB3 LEU A 97 50.630 58.530 41.410 1.00 0.00 H +ATOM 1531 HB2 LEU A 97 52.230 58.860 41.400 1.00 0.00 H +ATOM 1532 CG LEU A 97 51.360 59.110 43.220 1.00 0.00 C +ATOM 1533 HG LEU A 97 50.470 59.600 43.620 1.00 0.00 H +ATOM 1534 CD1 LEU A 97 51.460 57.690 43.770 1.00 0.00 C +ATOM 1535 HD11 LEU A 97 52.450 57.280 43.550 1.00 0.00 H +ATOM 1536 HD12 LEU A 97 51.310 57.700 44.850 1.00 0.00 H +ATOM 1537 HD13 LEU A 97 50.700 57.060 43.310 1.00 0.00 H +ATOM 1538 CD2 LEU A 97 52.610 59.860 43.670 1.00 0.00 C +ATOM 1539 HD21 LEU A 97 52.690 59.820 44.760 1.00 0.00 H +ATOM 1540 HD22 LEU A 97 53.490 59.390 43.230 1.00 0.00 H +ATOM 1541 HD23 LEU A 97 52.550 60.900 43.350 1.00 0.00 H +ATOM 1542 C LEU A 97 51.340 60.370 39.490 1.00 0.00 C +ATOM 1543 O LEU A 97 52.160 61.160 39.020 1.00 0.00 O +ATOM 1544 N CYS A 98 50.790 59.460 38.690 1.00 0.00 N +ATOM 1545 H CYS A 98 50.200 58.740 39.070 1.00 0.00 H +ATOM 1546 CA CYS A 98 51.000 59.460 37.250 1.00 0.00 C +ATOM 1547 HA CYS A 98 52.070 59.270 37.120 1.00 0.00 H +ATOM 1548 CB CYS A 98 50.300 58.240 36.660 1.00 0.00 C +ATOM 1549 HB3 CYS A 98 50.680 57.330 37.140 1.00 0.00 H +ATOM 1550 HB2 CYS A 98 49.240 58.250 36.940 1.00 0.00 H +ATOM 1551 SG CYS A 98 50.440 58.090 34.860 1.00 0.00 S +ATOM 1552 C CYS A 98 50.730 60.750 36.480 1.00 0.00 C +ATOM 1553 O CYS A 98 51.500 61.120 35.600 1.00 0.00 O +ATOM 1554 N SER A 99 49.640 61.460 36.790 1.00 0.00 N +ATOM 1555 H SER A 99 48.960 61.080 37.430 1.00 0.00 H +ATOM 1556 CA SER A 99 49.380 62.770 36.230 1.00 0.00 C +ATOM 1557 HA SER A 99 49.280 62.660 35.150 1.00 0.00 H +ATOM 1558 CB SER A 99 48.080 63.380 36.750 1.00 0.00 C +ATOM 1559 HB3 SER A 99 48.250 63.710 37.740 1.00 0.00 H +ATOM 1560 HB2 SER A 99 47.820 64.180 36.130 1.00 0.00 H +ATOM 1561 OG SER A 99 47.010 62.460 36.770 1.00 0.00 O +ATOM 1562 HG SER A 99 46.370 62.760 37.430 1.00 0.00 H +ATOM 1563 C SER A 99 50.500 63.770 36.470 1.00 0.00 C +ATOM 1564 O SER A 99 50.960 64.440 35.550 1.00 0.00 O +ATOM 1565 N ALA A 100 51.030 63.820 37.700 1.00 0.00 N +ATOM 1566 H ALA A 100 50.600 63.310 38.460 1.00 0.00 H +ATOM 1567 CA ALA A 100 52.220 64.600 37.960 1.00 0.00 C +ATOM 1568 HA ALA A 100 52.000 65.620 37.650 1.00 0.00 H +ATOM 1569 CB ALA A 100 52.420 64.610 39.470 1.00 0.00 C +ATOM 1570 HB1 ALA A 100 52.290 63.600 39.860 1.00 0.00 H +ATOM 1571 HB2 ALA A 100 53.420 64.970 39.700 1.00 0.00 H +ATOM 1572 HB3 ALA A 100 51.680 65.270 39.930 1.00 0.00 H +ATOM 1573 C ALA A 100 53.420 64.120 37.150 1.00 0.00 C +ATOM 1574 O ALA A 100 53.990 64.980 36.490 1.00 0.00 O +ATOM 1575 N ALA A 101 53.900 62.900 37.370 1.00 0.00 N +ATOM 1576 H ALA A 101 53.460 62.330 38.080 1.00 0.00 H +ATOM 1577 CA ALA A 101 55.010 62.270 36.680 1.00 0.00 C +ATOM 1578 HA ALA A 101 55.930 62.690 37.080 1.00 0.00 H +ATOM 1579 CB ALA A 101 54.970 60.790 37.050 1.00 0.00 C +ATOM 1580 HB1 ALA A 101 55.740 60.250 36.490 1.00 0.00 H +ATOM 1581 HB2 ALA A 101 55.150 60.680 38.120 1.00 0.00 H +ATOM 1582 HB3 ALA A 101 53.990 60.380 36.810 1.00 0.00 H +ATOM 1583 C ALA A 101 55.050 62.430 35.160 1.00 0.00 C +ATOM 1584 O ALA A 101 56.050 62.900 34.620 1.00 0.00 O +ATOM 1585 N ILE A 102 53.920 62.160 34.510 1.00 0.00 N +ATOM 1586 H ILE A 102 53.120 61.840 35.030 1.00 0.00 H +ATOM 1587 CA ILE A 102 53.770 62.310 33.080 1.00 0.00 C +ATOM 1588 HA ILE A 102 54.700 61.950 32.640 1.00 0.00 H +ATOM 1589 CB ILE A 102 52.670 61.430 32.480 1.00 0.00 C +ATOM 1590 HB ILE A 102 52.650 60.570 33.140 1.00 0.00 H +ATOM 1591 CG2 ILE A 102 51.280 62.040 32.640 1.00 0.00 C +ATOM 1592 HG21 ILE A 102 50.570 61.260 32.900 1.00 0.00 H +ATOM 1593 HG22 ILE A 102 51.300 62.800 33.420 1.00 0.00 H +ATOM 1594 HG23 ILE A 102 50.980 62.510 31.700 1.00 0.00 H +ATOM 1595 CG1 ILE A 102 53.030 60.840 31.120 1.00 0.00 C +ATOM 1596 HG13 ILE A 102 52.840 61.570 30.340 1.00 0.00 H +ATOM 1597 HG12 ILE A 102 54.090 60.560 31.110 1.00 0.00 H +ATOM 1598 CD1 ILE A 102 52.180 59.600 30.870 1.00 0.00 C +ATOM 1599 HD11 ILE A 102 51.130 59.840 31.030 1.00 0.00 H +ATOM 1600 HD12 ILE A 102 52.320 59.260 29.840 1.00 0.00 H +ATOM 1601 HD13 ILE A 102 52.480 58.800 31.550 1.00 0.00 H +ATOM 1602 C ILE A 102 53.740 63.810 32.790 1.00 0.00 C +ATOM 1603 O ILE A 102 54.720 64.190 32.150 1.00 0.00 O +ATOM 1604 N THR A 103 52.780 64.620 33.240 1.00 0.00 N +ATOM 1605 H THR A 103 52.110 64.300 33.930 1.00 0.00 H +ATOM 1606 CA THR A 103 52.680 65.980 32.750 1.00 0.00 C +ATOM 1607 HA THR A 103 52.800 65.900 31.670 1.00 0.00 H +ATOM 1608 CB THR A 103 51.330 66.660 32.960 1.00 0.00 C +ATOM 1609 HB THR A 103 51.300 67.620 32.460 1.00 0.00 H +ATOM 1610 CG2 THR A 103 50.250 65.730 32.420 1.00 0.00 C +ATOM 1611 HG21 THR A 103 49.290 66.250 32.410 1.00 0.00 H +ATOM 1612 HG22 THR A 103 50.510 65.420 31.410 1.00 0.00 H +ATOM 1613 HG23 THR A 103 50.180 64.850 33.060 1.00 0.00 H +ATOM 1614 OG1 THR A 103 51.060 66.800 34.340 1.00 0.00 O +ATOM 1615 HG1 THR A 103 50.950 65.920 34.720 1.00 0.00 H +ATOM 1616 C THR A 103 53.790 66.920 33.210 1.00 0.00 C +ATOM 1617 O THR A 103 54.120 67.770 32.390 1.00 0.00 O +ATOM 1618 N MET A 104 54.290 66.830 34.450 1.00 0.00 N +ATOM 1619 H MET A 104 54.010 66.080 35.050 1.00 0.00 H +ATOM 1620 CA MET A 104 55.240 67.800 34.960 1.00 0.00 C +ATOM 1621 HA MET A 104 55.270 68.620 34.240 1.00 0.00 H +ATOM 1622 CB MET A 104 54.750 68.400 36.280 1.00 0.00 C +ATOM 1623 HB3 MET A 104 54.880 67.680 36.990 1.00 0.00 H +ATOM 1624 HB2 MET A 104 55.320 69.220 36.460 1.00 0.00 H +ATOM 1625 CG MET A 104 53.290 68.840 36.340 1.00 0.00 C +ATOM 1626 HG3 MET A 104 52.950 69.000 35.360 1.00 0.00 H +ATOM 1627 HG2 MET A 104 52.720 68.020 36.690 1.00 0.00 H +ATOM 1628 SD MET A 104 52.880 70.290 37.340 1.00 0.00 S +ATOM 1629 CE MET A 104 53.740 71.590 36.430 1.00 0.00 C +ATOM 1630 HE1 MET A 104 53.740 72.510 37.020 1.00 0.00 H +ATOM 1631 HE2 MET A 104 54.770 71.290 36.250 1.00 0.00 H +ATOM 1632 HE3 MET A 104 53.240 71.770 35.480 1.00 0.00 H +ATOM 1633 C MET A 104 56.640 67.230 35.040 1.00 0.00 C +ATOM 1634 O MET A 104 57.520 67.970 35.480 1.00 0.00 O +ATOM 1635 N SER A 105 56.860 65.950 34.730 1.00 0.00 N +ATOM 1636 H SER A 105 56.090 65.410 34.370 1.00 0.00 H +ATOM 1637 CA SER A 105 58.110 65.230 34.860 1.00 0.00 C +ATOM 1638 HA SER A 105 57.940 64.230 34.470 1.00 0.00 H +ATOM 1639 CB SER A 105 59.170 65.870 33.960 1.00 0.00 C +ATOM 1640 HB3 SER A 105 59.210 66.950 34.160 1.00 0.00 H +ATOM 1641 HB2 SER A 105 60.150 65.430 34.170 1.00 0.00 H +ATOM 1642 OG SER A 105 58.820 65.650 32.620 1.00 0.00 O +ATOM 1643 HG SER A 105 59.420 66.150 32.060 1.00 0.00 H +ATOM 1644 C SER A 105 58.600 65.060 36.290 1.00 0.00 C +ATOM 1645 O SER A 105 59.810 64.990 36.510 1.00 0.00 O +ATOM 1646 N ASP A 106 57.670 65.040 37.240 1.00 0.00 N +ATOM 1647 H ASP A 106 56.710 65.210 36.980 1.00 0.00 H +ATOM 1648 CA ASP A 106 57.910 64.780 38.650 1.00 0.00 C +ATOM 1649 HA ASP A 106 58.510 65.620 39.000 1.00 0.00 H +ATOM 1650 CB ASP A 106 56.590 64.880 39.400 1.00 0.00 C +ATOM 1651 HB3 ASP A 106 56.020 65.670 38.990 1.00 0.00 H +ATOM 1652 HB2 ASP A 106 56.060 63.970 39.260 1.00 0.00 H +ATOM 1653 CG ASP A 106 56.730 65.120 40.900 1.00 0.00 C +ATOM 1654 OD1 ASP A 106 57.320 64.370 41.710 1.00 0.00 O +ATOM 1655 OD2 ASP A 106 56.240 66.170 41.380 1.00 0.00 O +ATOM 1656 C ASP A 106 58.710 63.530 39.000 1.00 0.00 C +ATOM 1657 O ASP A 106 58.330 62.400 38.710 1.00 0.00 O +ATOM 1658 N ASN A 107 59.870 63.690 39.630 1.00 0.00 N +ATOM 1659 H ASN A 107 60.120 64.610 39.970 1.00 0.00 H +ATOM 1660 CA ASN A 107 60.830 62.630 39.880 1.00 0.00 C +ATOM 1661 HA ASN A 107 60.810 61.980 39.000 1.00 0.00 H +ATOM 1662 CB ASN A 107 62.230 63.240 39.920 1.00 0.00 C +ATOM 1663 HB3 ASN A 107 62.190 64.060 40.550 1.00 0.00 H +ATOM 1664 HB2 ASN A 107 62.870 62.540 40.300 1.00 0.00 H +ATOM 1665 CG ASN A 107 62.820 63.720 38.600 1.00 0.00 C +ATOM 1666 OD1 ASN A 107 62.490 63.280 37.490 1.00 0.00 O +ATOM 1667 ND2 ASN A 107 63.590 64.810 38.660 1.00 0.00 N +ATOM 1668 HD21 ASN A 107 63.750 65.250 39.550 1.00 0.00 H +ATOM 1669 HD22 ASN A 107 64.010 65.180 37.830 1.00 0.00 H +ATOM 1670 C ASN A 107 60.550 61.740 41.080 1.00 0.00 C +ATOM 1671 O ASN A 107 60.750 60.540 40.970 1.00 0.00 O +ATOM 1672 N THR A 108 60.080 62.220 42.230 1.00 0.00 N +ATOM 1673 H THR A 108 60.060 63.220 42.350 1.00 0.00 H +ATOM 1674 CA THR A 108 59.570 61.460 43.360 1.00 0.00 C +ATOM 1675 HA THR A 108 60.320 60.700 43.550 1.00 0.00 H +ATOM 1676 CB THR A 108 59.450 62.240 44.670 1.00 0.00 C +ATOM 1677 HB THR A 108 58.580 62.890 44.570 1.00 0.00 H +ATOM 1678 CG2 THR A 108 59.200 61.360 45.880 1.00 0.00 C +ATOM 1679 HG21 THR A 108 60.110 61.280 46.470 1.00 0.00 H +ATOM 1680 HG22 THR A 108 58.410 61.800 46.500 1.00 0.00 H +ATOM 1681 HG23 THR A 108 58.890 60.360 45.550 1.00 0.00 H +ATOM 1682 OG1 THR A 108 60.570 63.080 44.880 1.00 0.00 O +ATOM 1683 HG1 THR A 108 60.250 63.940 45.160 1.00 0.00 H +ATOM 1684 C THR A 108 58.340 60.710 42.870 1.00 0.00 C +ATOM 1685 O THR A 108 58.210 59.510 43.110 1.00 0.00 O +ATOM 1686 N ALA A 109 57.400 61.360 42.180 1.00 0.00 N +ATOM 1687 H ALA A 109 57.470 62.350 41.990 1.00 0.00 H +ATOM 1688 CA ALA A 109 56.260 60.610 41.700 1.00 0.00 C +ATOM 1689 HA ALA A 109 55.690 60.270 42.560 1.00 0.00 H +ATOM 1690 CB ALA A 109 55.380 61.590 40.930 1.00 0.00 C +ATOM 1691 HB1 ALA A 109 54.420 61.130 40.710 1.00 0.00 H +ATOM 1692 HB2 ALA A 109 55.230 62.490 41.520 1.00 0.00 H +ATOM 1693 HB3 ALA A 109 55.870 61.860 39.990 1.00 0.00 H +ATOM 1694 C ALA A 109 56.500 59.400 40.810 1.00 0.00 C +ATOM 1695 O ALA A 109 55.810 58.400 41.000 1.00 0.00 O +ATOM 1696 N ALA A 110 57.490 59.370 39.910 1.00 0.00 N +ATOM 1697 H ALA A 110 58.050 60.200 39.780 1.00 0.00 H +ATOM 1698 CA ALA A 110 57.810 58.220 39.090 1.00 0.00 C +ATOM 1699 HA ALA A 110 56.880 57.780 38.750 1.00 0.00 H +ATOM 1700 CB ALA A 110 58.520 58.800 37.860 1.00 0.00 C +ATOM 1701 HB1 ALA A 110 58.830 57.990 37.210 1.00 0.00 H +ATOM 1702 HB2 ALA A 110 57.830 59.460 37.330 1.00 0.00 H +ATOM 1703 HB3 ALA A 110 59.390 59.370 38.180 1.00 0.00 H +ATOM 1704 C ALA A 110 58.540 57.190 39.940 1.00 0.00 C +ATOM 1705 O ALA A 110 58.310 55.990 39.770 1.00 0.00 O +ATOM 1706 N ASN A 111 59.360 57.650 40.890 1.00 0.00 N +ATOM 1707 H ASN A 111 59.600 58.630 40.920 1.00 0.00 H +ATOM 1708 CA ASN A 111 59.910 56.770 41.890 1.00 0.00 C +ATOM 1709 HA ASN A 111 60.440 55.990 41.340 1.00 0.00 H +ATOM 1710 CB ASN A 111 60.970 57.470 42.740 1.00 0.00 C +ATOM 1711 HB3 ASN A 111 60.660 58.460 42.890 1.00 0.00 H +ATOM 1712 HB2 ASN A 111 61.020 56.990 43.670 1.00 0.00 H +ATOM 1713 CG ASN A 111 62.370 57.490 42.140 1.00 0.00 C +ATOM 1714 OD1 ASN A 111 62.580 56.970 41.050 1.00 0.00 O +ATOM 1715 ND2 ASN A 111 63.400 58.060 42.770 1.00 0.00 N +ATOM 1716 HD21 ASN A 111 63.260 58.500 43.670 1.00 0.00 H +ATOM 1717 HD22 ASN A 111 64.310 58.060 42.350 1.00 0.00 H +ATOM 1718 C ASN A 111 58.860 56.050 42.730 1.00 0.00 C +ATOM 1719 O ASN A 111 59.150 54.940 43.170 1.00 0.00 O +ATOM 1720 N LEU A 112 57.730 56.710 42.990 1.00 0.00 N +ATOM 1721 H LEU A 112 57.620 57.650 42.640 1.00 0.00 H +ATOM 1722 CA LEU A 112 56.630 56.170 43.760 1.00 0.00 C +ATOM 1723 HA LEU A 112 57.080 55.690 44.630 1.00 0.00 H +ATOM 1724 CB LEU A 112 55.710 57.250 44.320 1.00 0.00 C +ATOM 1725 HB3 LEU A 112 55.470 57.920 43.540 1.00 0.00 H +ATOM 1726 HB2 LEU A 112 54.840 56.790 44.700 1.00 0.00 H +ATOM 1727 CG LEU A 112 56.350 58.060 45.450 1.00 0.00 C +ATOM 1728 HG LEU A 112 57.360 58.370 45.190 1.00 0.00 H +ATOM 1729 CD1 LEU A 112 55.450 59.250 45.730 1.00 0.00 C +ATOM 1730 HD11 LEU A 112 55.770 59.740 46.660 1.00 0.00 H +ATOM 1731 HD12 LEU A 112 55.510 59.960 44.910 1.00 0.00 H +ATOM 1732 HD13 LEU A 112 54.420 58.910 45.840 1.00 0.00 H +ATOM 1733 CD2 LEU A 112 56.350 57.170 46.690 1.00 0.00 C +ATOM 1734 HD21 LEU A 112 56.740 57.730 47.540 1.00 0.00 H +ATOM 1735 HD22 LEU A 112 55.330 56.840 46.910 1.00 0.00 H +ATOM 1736 HD23 LEU A 112 56.980 56.300 46.520 1.00 0.00 H +ATOM 1737 C LEU A 112 55.860 55.060 43.050 1.00 0.00 C +ATOM 1738 O LEU A 112 55.330 54.140 43.670 1.00 0.00 O +ATOM 1739 N LEU A 113 55.780 55.230 41.730 1.00 0.00 N +ATOM 1740 H LEU A 113 56.140 56.070 41.300 1.00 0.00 H +ATOM 1741 CA LEU A 113 55.200 54.210 40.880 1.00 0.00 C +ATOM 1742 HA LEU A 113 54.330 53.820 41.400 1.00 0.00 H +ATOM 1743 CB LEU A 113 54.690 54.940 39.640 1.00 0.00 C +ATOM 1744 HB3 LEU A 113 55.470 55.470 39.270 1.00 0.00 H +ATOM 1745 HB2 LEU A 113 54.370 54.240 38.990 1.00 0.00 H +ATOM 1746 CG LEU A 113 53.530 55.930 39.820 1.00 0.00 C +ATOM 1747 HG LEU A 113 53.880 56.690 40.530 1.00 0.00 H +ATOM 1748 CD1 LEU A 113 53.310 56.630 38.490 1.00 0.00 C +ATOM 1749 HD11 LEU A 113 52.960 55.910 37.750 1.00 0.00 H +ATOM 1750 HD12 LEU A 113 52.570 57.420 38.610 1.00 0.00 H +ATOM 1751 HD13 LEU A 113 54.250 57.060 38.140 1.00 0.00 H +ATOM 1752 CD2 LEU A 113 52.180 55.430 40.340 1.00 0.00 C +ATOM 1753 HD21 LEU A 113 51.450 56.240 40.260 1.00 0.00 H +ATOM 1754 HD22 LEU A 113 51.860 54.580 39.740 1.00 0.00 H +ATOM 1755 HD23 LEU A 113 52.280 55.130 41.380 1.00 0.00 H +ATOM 1756 C LEU A 113 56.120 53.040 40.590 1.00 0.00 C +ATOM 1757 O LEU A 113 55.720 51.890 40.730 1.00 0.00 O +ATOM 1758 N LEU A 114 57.420 53.260 40.350 1.00 0.00 N +ATOM 1759 H LEU A 114 57.710 54.200 40.170 1.00 0.00 H +ATOM 1760 CA LEU A 114 58.480 52.260 40.340 1.00 0.00 C +ATOM 1761 HA LEU A 114 58.350 51.650 39.450 1.00 0.00 H +ATOM 1762 CB LEU A 114 59.860 52.900 40.280 1.00 0.00 C +ATOM 1763 HB3 LEU A 114 59.830 53.760 40.850 1.00 0.00 H +ATOM 1764 HB2 LEU A 114 60.530 52.230 40.670 1.00 0.00 H +ATOM 1765 CG LEU A 114 60.350 53.290 38.890 1.00 0.00 C +ATOM 1766 HG LEU A 114 59.710 54.130 38.610 1.00 0.00 H +ATOM 1767 CD1 LEU A 114 61.750 53.900 38.880 1.00 0.00 C +ATOM 1768 HD11 LEU A 114 61.900 54.450 37.960 1.00 0.00 H +ATOM 1769 HD12 LEU A 114 61.860 54.580 39.730 1.00 0.00 H +ATOM 1770 HD13 LEU A 114 62.490 53.110 38.960 1.00 0.00 H +ATOM 1771 CD2 LEU A 114 60.180 52.310 37.740 1.00 0.00 C +ATOM 1772 HD21 LEU A 114 60.700 51.380 37.970 1.00 0.00 H +ATOM 1773 HD22 LEU A 114 59.120 52.110 37.580 1.00 0.00 H +ATOM 1774 HD23 LEU A 114 60.600 52.740 36.830 1.00 0.00 H +ATOM 1775 C LEU A 114 58.280 51.380 41.560 1.00 0.00 C +ATOM 1776 O LEU A 114 58.210 50.160 41.360 1.00 0.00 O +ATOM 1777 N THR A 115 58.140 51.920 42.770 1.00 0.00 N +ATOM 1778 H THR A 115 58.250 52.920 42.870 1.00 0.00 H +ATOM 1779 CA THR A 115 57.850 51.170 43.970 1.00 0.00 C +ATOM 1780 HA THR A 115 58.730 50.570 44.220 1.00 0.00 H +ATOM 1781 CB THR A 115 57.620 52.160 45.110 1.00 0.00 C +ATOM 1782 HB THR A 115 56.880 52.880 44.770 1.00 0.00 H +ATOM 1783 CG2 THR A 115 57.110 51.560 46.420 1.00 0.00 C +ATOM 1784 HG21 THR A 115 57.350 52.220 47.240 1.00 0.00 H +ATOM 1785 HG22 THR A 115 56.020 51.430 46.360 1.00 0.00 H +ATOM 1786 HG23 THR A 115 57.580 50.590 46.580 1.00 0.00 H +ATOM 1787 OG1 THR A 115 58.830 52.850 45.310 1.00 0.00 O +ATOM 1788 HG1 THR A 115 58.650 53.620 45.850 1.00 0.00 H +ATOM 1789 C THR A 115 56.660 50.230 43.850 1.00 0.00 C +ATOM 1790 O THR A 115 56.840 49.090 44.280 1.00 0.00 O +ATOM 1791 N THR A 116 55.500 50.600 43.290 1.00 0.00 N +ATOM 1792 H THR A 116 55.430 51.550 42.960 1.00 0.00 H +ATOM 1793 CA THR A 116 54.320 49.790 43.080 1.00 0.00 C +ATOM 1794 HA THR A 116 54.070 49.330 44.040 1.00 0.00 H +ATOM 1795 CB THR A 116 53.110 50.620 42.660 1.00 0.00 C +ATOM 1796 HB THR A 116 52.220 49.990 42.760 1.00 0.00 H +ATOM 1797 CG2 THR A 116 52.890 51.860 43.510 1.00 0.00 C +ATOM 1798 HG21 THR A 116 51.840 52.120 43.530 1.00 0.00 H +ATOM 1799 HG22 THR A 116 53.230 51.670 44.530 1.00 0.00 H +ATOM 1800 HG23 THR A 116 53.460 52.690 43.100 1.00 0.00 H +ATOM 1801 OG1 THR A 116 53.180 51.050 41.320 1.00 0.00 O +ATOM 1802 HG1 THR A 116 53.860 51.720 41.250 1.00 0.00 H +ATOM 1803 C THR A 116 54.550 48.650 42.100 1.00 0.00 C +ATOM 1804 O THR A 116 54.130 47.520 42.350 1.00 0.00 O +ATOM 1805 N ILE A 117 55.170 48.830 40.930 1.00 0.00 N +ATOM 1806 H ILE A 117 55.520 49.750 40.700 1.00 0.00 H +ATOM 1807 CA ILE A 117 55.360 47.790 39.950 1.00 0.00 C +ATOM 1808 HA ILE A 117 54.410 47.260 39.920 1.00 0.00 H +ATOM 1809 CB ILE A 117 55.510 48.380 38.550 1.00 0.00 C +ATOM 1810 HB ILE A 117 55.470 47.550 37.860 1.00 0.00 H +ATOM 1811 CG2 ILE A 117 54.340 49.300 38.200 1.00 0.00 C +ATOM 1812 HG21 ILE A 117 54.490 50.270 38.670 1.00 0.00 H +ATOM 1813 HG22 ILE A 117 54.290 49.420 37.120 1.00 0.00 H +ATOM 1814 HG23 ILE A 117 53.420 48.860 38.570 1.00 0.00 H +ATOM 1815 CG1 ILE A 117 56.870 49.040 38.340 1.00 0.00 C +ATOM 1816 HG13 ILE A 117 56.840 50.080 38.690 1.00 0.00 H +ATOM 1817 HG12 ILE A 117 57.650 48.500 38.900 1.00 0.00 H +ATOM 1818 CD1 ILE A 117 57.190 49.010 36.840 1.00 0.00 C +ATOM 1819 HD11 ILE A 117 56.470 49.640 36.310 1.00 0.00 H +ATOM 1820 HD12 ILE A 117 58.200 49.390 36.680 1.00 0.00 H +ATOM 1821 HD13 ILE A 117 57.120 47.990 36.480 1.00 0.00 H +ATOM 1822 C ILE A 117 56.380 46.700 40.250 1.00 0.00 C +ATOM 1823 O ILE A 117 56.450 45.680 39.560 1.00 0.00 O +ATOM 1824 N GLY A 118 57.160 46.860 41.330 1.00 0.00 N +ATOM 1825 H GLY A 118 56.940 47.630 41.950 1.00 0.00 H +ATOM 1826 CA GLY A 118 58.290 46.040 41.690 1.00 0.00 C +ATOM 1827 HA3 GLY A 118 58.440 46.110 42.750 1.00 0.00 H +ATOM 1828 HA2 GLY A 118 58.070 45.020 41.440 1.00 0.00 H +ATOM 1829 C GLY A 118 59.570 46.460 40.980 1.00 0.00 C +ATOM 1830 O GLY A 118 60.480 45.680 40.720 1.00 0.00 O +ATOM 1831 N GLY A 119 59.670 47.750 40.670 1.00 0.00 N +ATOM 1832 H GLY A 119 58.830 48.310 40.790 1.00 0.00 H +ATOM 1833 CA GLY A 119 60.810 48.490 40.190 1.00 0.00 C +ATOM 1834 HA3 GLY A 119 60.630 49.450 40.360 1.00 0.00 H +ATOM 1835 HA2 GLY A 119 61.600 48.170 40.710 1.00 0.00 H +ATOM 1836 C GLY A 119 61.210 48.390 38.720 1.00 0.00 C +ATOM 1837 O GLY A 119 60.510 47.790 37.910 1.00 0.00 O +ATOM 1838 N PRO A 120 62.290 49.060 38.320 1.00 0.00 N +ATOM 1839 CD PRO A 120 63.110 49.910 39.170 1.00 0.00 C +ATOM 1840 HD3 PRO A 120 62.500 50.740 39.590 1.00 0.00 H +ATOM 1841 HD2 PRO A 120 63.540 49.320 40.010 1.00 0.00 H +ATOM 1842 CG PRO A 120 64.230 50.460 38.290 1.00 0.00 C +ATOM 1843 HG3 PRO A 120 63.970 51.500 37.900 1.00 0.00 H +ATOM 1844 HG2 PRO A 120 65.200 50.540 38.860 1.00 0.00 H +ATOM 1845 CB PRO A 120 64.330 49.460 37.140 1.00 0.00 C +ATOM 1846 HB3 PRO A 120 64.760 49.940 36.170 1.00 0.00 H +ATOM 1847 HB2 PRO A 120 65.020 48.560 37.390 1.00 0.00 H +ATOM 1848 CA PRO A 120 62.870 49.060 36.990 1.00 0.00 C +ATOM 1849 HA PRO A 120 62.340 49.770 36.360 1.00 0.00 H +ATOM 1850 C PRO A 120 62.890 47.690 36.320 1.00 0.00 C +ATOM 1851 O PRO A 120 62.510 47.490 35.170 1.00 0.00 O +ATOM 1852 N LYS A 121 63.340 46.680 37.060 1.00 0.00 N +ATOM 1853 H LYS A 121 63.650 46.850 38.000 1.00 0.00 H +ATOM 1854 CA LYS A 121 63.410 45.320 36.570 1.00 0.00 C +ATOM 1855 HA LYS A 121 64.120 45.270 35.750 1.00 0.00 H +ATOM 1856 CB LYS A 121 63.920 44.460 37.720 1.00 0.00 C +ATOM 1857 HB3 LYS A 121 63.510 44.830 38.630 1.00 0.00 H +ATOM 1858 HB2 LYS A 121 63.620 43.450 37.560 1.00 0.00 H +ATOM 1859 CG LYS A 121 65.450 44.500 37.820 1.00 0.00 C +ATOM 1860 HG3 LYS A 121 65.830 44.200 36.910 1.00 0.00 H +ATOM 1861 HG2 LYS A 121 65.720 45.470 38.030 1.00 0.00 H +ATOM 1862 CD LYS A 121 66.050 43.610 38.900 1.00 0.00 C +ATOM 1863 HD3 LYS A 121 65.470 42.680 38.980 1.00 0.00 H +ATOM 1864 HD2 LYS A 121 67.090 43.360 38.640 1.00 0.00 H +ATOM 1865 CE LYS A 121 66.020 44.350 40.230 1.00 0.00 C +ATOM 1866 HE3 LYS A 121 66.690 45.190 40.180 1.00 0.00 H +ATOM 1867 HE2 LYS A 121 65.030 44.720 40.400 1.00 0.00 H +ATOM 1868 NZ LYS A 121 66.420 43.490 41.360 1.00 0.00 N +ATOM 1869 HZ1 LYS A 121 67.320 43.080 41.170 1.00 0.00 H +ATOM 1870 HZ2 LYS A 121 66.470 44.050 42.200 1.00 0.00 H +ATOM 1871 HZ3 LYS A 121 65.740 42.760 41.480 1.00 0.00 H +ATOM 1872 C LYS A 121 62.100 44.680 36.110 1.00 0.00 C +ATOM 1873 O LYS A 121 61.960 44.070 35.060 1.00 0.00 O +ATOM 1874 N GLU A 122 61.010 45.030 36.810 1.00 0.00 N +ATOM 1875 H GLU A 122 61.120 45.560 37.660 1.00 0.00 H +ATOM 1876 CA GLU A 122 59.660 44.690 36.420 1.00 0.00 C +ATOM 1877 HA GLU A 122 59.670 43.660 36.050 1.00 0.00 H +ATOM 1878 CB GLU A 122 58.740 44.730 37.640 1.00 0.00 C +ATOM 1879 HB3 GLU A 122 58.830 45.690 38.090 1.00 0.00 H +ATOM 1880 HB2 GLU A 122 57.740 44.560 37.320 1.00 0.00 H +ATOM 1881 CG GLU A 122 59.110 43.670 38.670 1.00 0.00 C +ATOM 1882 HG3 GLU A 122 60.160 43.800 38.980 1.00 0.00 H +ATOM 1883 HG2 GLU A 122 58.490 43.790 39.570 1.00 0.00 H +ATOM 1884 CD GLU A 122 58.910 42.280 38.080 1.00 0.00 C +ATOM 1885 OE1 GLU A 122 58.110 42.040 37.160 1.00 0.00 O +ATOM 1886 OE2 GLU A 122 59.590 41.410 38.660 1.00 0.00 O +ATOM 1887 C GLU A 122 59.170 45.570 35.270 1.00 0.00 C +ATOM 1888 O GLU A 122 58.310 45.090 34.540 1.00 0.00 O +ATOM 1889 N LEU A 123 59.720 46.750 35.000 1.00 0.00 N +ATOM 1890 H LEU A 123 60.410 47.160 35.620 1.00 0.00 H +ATOM 1891 CA LEU A 123 59.350 47.480 33.810 1.00 0.00 C +ATOM 1892 HA LEU A 123 58.260 47.500 33.710 1.00 0.00 H +ATOM 1893 CB LEU A 123 59.870 48.910 33.910 1.00 0.00 C +ATOM 1894 HB3 LEU A 123 59.550 49.340 34.850 1.00 0.00 H +ATOM 1895 HB2 LEU A 123 60.950 48.900 33.850 1.00 0.00 H +ATOM 1896 CG LEU A 123 59.320 49.770 32.770 1.00 0.00 C +ATOM 1897 HG LEU A 123 59.420 49.250 31.820 1.00 0.00 H +ATOM 1898 CD1 LEU A 123 57.870 50.170 33.010 1.00 0.00 C +ATOM 1899 HD11 LEU A 123 57.780 50.630 33.990 1.00 0.00 H +ATOM 1900 HD12 LEU A 123 57.550 50.870 32.240 1.00 0.00 H +ATOM 1901 HD13 LEU A 123 57.240 49.280 32.960 1.00 0.00 H +ATOM 1902 CD2 LEU A 123 60.040 51.120 32.720 1.00 0.00 C +ATOM 1903 HD21 LEU A 123 59.990 51.590 33.700 1.00 0.00 H +ATOM 1904 HD22 LEU A 123 61.080 50.970 32.440 1.00 0.00 H +ATOM 1905 HD23 LEU A 123 59.550 51.760 31.980 1.00 0.00 H +ATOM 1906 C LEU A 123 59.950 46.750 32.610 1.00 0.00 C +ATOM 1907 O LEU A 123 59.250 46.630 31.610 1.00 0.00 O +ATOM 1908 N THR A 124 61.170 46.230 32.690 1.00 0.00 N +ATOM 1909 H THR A 124 61.650 46.230 33.580 1.00 0.00 H +ATOM 1910 CA THR A 124 61.880 45.660 31.570 1.00 0.00 C +ATOM 1911 HA THR A 124 61.630 46.280 30.710 1.00 0.00 H +ATOM 1912 CB THR A 124 63.410 45.610 31.600 1.00 0.00 C +ATOM 1913 HB THR A 124 63.790 46.630 31.710 1.00 0.00 H +ATOM 1914 CG2 THR A 124 63.980 44.750 32.730 1.00 0.00 C +ATOM 1915 HG21 THR A 124 63.430 43.810 32.780 1.00 0.00 H +ATOM 1916 HG22 THR A 124 65.030 44.550 32.520 1.00 0.00 H +ATOM 1917 HG23 THR A 124 63.890 45.290 33.670 1.00 0.00 H +ATOM 1918 OG1 THR A 124 63.870 45.080 30.380 1.00 0.00 O +ATOM 1919 HG1 THR A 124 63.150 45.140 29.730 1.00 0.00 H +ATOM 1920 C THR A 124 61.310 44.280 31.260 1.00 0.00 C +ATOM 1921 O THR A 124 61.220 44.070 30.050 1.00 0.00 O +ATOM 1922 N ALA A 125 60.920 43.520 32.280 1.00 0.00 N +ATOM 1923 H ALA A 125 61.200 43.790 33.220 1.00 0.00 H +ATOM 1924 CA ALA A 125 60.100 42.330 32.170 1.00 0.00 C +ATOM 1925 HA ALA A 125 60.640 41.590 31.580 1.00 0.00 H +ATOM 1926 CB ALA A 125 59.930 41.790 33.590 1.00 0.00 C +ATOM 1927 HB1 ALA A 125 59.330 42.480 34.170 1.00 0.00 H +ATOM 1928 HB2 ALA A 125 59.430 40.820 33.550 1.00 0.00 H +ATOM 1929 HB3 ALA A 125 60.910 41.670 34.050 1.00 0.00 H +ATOM 1930 C ALA A 125 58.750 42.570 31.520 1.00 0.00 C +ATOM 1931 O ALA A 125 58.360 41.680 30.770 1.00 0.00 O +ATOM 1932 N PHE A 126 58.060 43.710 31.680 1.00 0.00 N +ATOM 1933 H PHE A 126 58.410 44.400 32.330 1.00 0.00 H +ATOM 1934 CA PHE A 126 56.830 44.030 30.990 1.00 0.00 C +ATOM 1935 HA PHE A 126 56.190 43.150 30.970 1.00 0.00 H +ATOM 1936 CB PHE A 126 56.120 45.160 31.720 1.00 0.00 C +ATOM 1937 HB3 PHE A 126 56.030 44.930 32.810 1.00 0.00 H +ATOM 1938 HB2 PHE A 126 56.750 46.090 31.700 1.00 0.00 H +ATOM 1939 CG PHE A 126 54.760 45.430 31.110 1.00 0.00 C +ATOM 1940 CD1 PHE A 126 53.680 44.650 31.540 1.00 0.00 C +ATOM 1941 HD1 PHE A 126 53.840 43.920 32.320 1.00 0.00 H +ATOM 1942 CE1 PHE A 126 52.410 44.780 30.980 1.00 0.00 C +ATOM 1943 HE1 PHE A 126 51.580 44.180 31.340 1.00 0.00 H +ATOM 1944 CZ PHE A 126 52.220 45.700 29.940 1.00 0.00 C +ATOM 1945 HZ PHE A 126 51.230 45.880 29.540 1.00 0.00 H +ATOM 1946 CE2 PHE A 126 53.320 46.390 29.410 1.00 0.00 C +ATOM 1947 HE2 PHE A 126 53.180 47.070 28.590 1.00 0.00 H +ATOM 1948 CD2 PHE A 126 54.600 46.200 29.950 1.00 0.00 C +ATOM 1949 HD2 PHE A 126 55.450 46.640 29.470 1.00 0.00 H +ATOM 1950 C PHE A 126 57.100 44.500 29.570 1.00 0.00 C +ATOM 1951 O PHE A 126 56.320 44.090 28.710 1.00 0.00 O +ATOM 1952 N LEU A 127 58.180 45.210 29.210 1.00 0.00 N +ATOM 1953 H LEU A 127 58.850 45.500 29.910 1.00 0.00 H +ATOM 1954 CA LEU A 127 58.400 45.590 27.830 1.00 0.00 C +ATOM 1955 HA LEU A 127 57.540 46.160 27.480 1.00 0.00 H +ATOM 1956 CB LEU A 127 59.590 46.540 27.940 1.00 0.00 C +ATOM 1957 HB3 LEU A 127 60.350 46.070 28.520 1.00 0.00 H +ATOM 1958 HB2 LEU A 127 59.960 46.730 26.960 1.00 0.00 H +ATOM 1959 CG LEU A 127 59.230 47.860 28.600 1.00 0.00 C +ATOM 1960 HG LEU A 127 58.570 47.670 29.440 1.00 0.00 H +ATOM 1961 CD1 LEU A 127 60.400 48.730 29.060 1.00 0.00 C +ATOM 1962 HD11 LEU A 127 60.960 49.090 28.200 1.00 0.00 H +ATOM 1963 HD12 LEU A 127 60.020 49.580 29.630 1.00 0.00 H +ATOM 1964 HD13 LEU A 127 61.060 48.130 29.700 1.00 0.00 H +ATOM 1965 CD2 LEU A 127 58.480 48.670 27.540 1.00 0.00 C +ATOM 1966 HD21 LEU A 127 57.520 48.190 27.330 1.00 0.00 H +ATOM 1967 HD22 LEU A 127 58.300 49.680 27.920 1.00 0.00 H +ATOM 1968 HD23 LEU A 127 59.070 48.720 26.630 1.00 0.00 H +ATOM 1969 C LEU A 127 58.540 44.340 26.970 1.00 0.00 C +ATOM 1970 O LEU A 127 57.870 44.250 25.940 1.00 0.00 O +ATOM 1971 N HIS A 128 59.320 43.360 27.420 1.00 0.00 N +ATOM 1972 H HIS A 128 59.850 43.520 28.270 1.00 0.00 H +ATOM 1973 CA HIS A 128 59.470 42.060 26.800 1.00 0.00 C +ATOM 1974 HA HIS A 128 59.940 42.160 25.820 1.00 0.00 H +ATOM 1975 CB HIS A 128 60.360 41.250 27.740 1.00 0.00 C +ATOM 1976 HB3 HIS A 128 61.180 41.860 28.050 1.00 0.00 H +ATOM 1977 HB2 HIS A 128 59.810 41.010 28.630 1.00 0.00 H +ATOM 1978 CG HIS A 128 60.900 39.970 27.140 1.00 0.00 C +ATOM 1979 ND1 HIS A 128 60.330 38.710 27.280 1.00 0.00 N +ATOM 1980 CE1 HIS A 128 61.100 37.880 26.570 1.00 0.00 C +ATOM 1981 HE1 HIS A 128 60.900 36.830 26.420 1.00 0.00 H +ATOM 1982 NE2 HIS A 128 62.150 38.540 26.070 1.00 0.00 N +ATOM 1983 HE2 HIS A 128 62.910 38.130 25.540 1.00 0.00 H +ATOM 1984 CD2 HIS A 128 62.050 39.880 26.400 1.00 0.00 C +ATOM 1985 HD2 HIS A 128 62.720 40.680 26.140 1.00 0.00 H +ATOM 1986 C HIS A 128 58.130 41.340 26.680 1.00 0.00 C +ATOM 1987 O HIS A 128 57.990 40.600 25.700 1.00 0.00 O +ATOM 1988 N ASN A 129 57.180 41.550 27.580 1.00 0.00 N +ATOM 1989 H ASN A 129 57.380 42.130 28.380 1.00 0.00 H +ATOM 1990 CA ASN A 129 55.840 40.990 27.500 1.00 0.00 C +ATOM 1991 HA ASN A 129 55.930 39.940 27.230 1.00 0.00 H +ATOM 1992 CB ASN A 129 55.180 41.070 28.870 1.00 0.00 C +ATOM 1993 HB3 ASN A 129 55.930 41.030 29.630 1.00 0.00 H +ATOM 1994 HB2 ASN A 129 54.660 42.010 28.960 1.00 0.00 H +ATOM 1995 CG ASN A 129 54.180 39.940 29.110 1.00 0.00 C +ATOM 1996 OD1 ASN A 129 54.570 38.910 29.660 1.00 0.00 O +ATOM 1997 ND2 ASN A 129 52.930 40.120 28.690 1.00 0.00 N +ATOM 1998 HD21 ASN A 129 52.670 40.980 28.230 1.00 0.00 H +ATOM 1999 HD22 ASN A 129 52.240 39.390 28.830 1.00 0.00 H +ATOM 2000 C ASN A 129 55.070 41.710 26.410 1.00 0.00 C +ATOM 2001 O ASN A 129 54.420 41.000 25.650 1.00 0.00 O +ATOM 2002 N MET A 130 55.190 43.030 26.230 1.00 0.00 N +ATOM 2003 H MET A 130 55.730 43.560 26.890 1.00 0.00 H +ATOM 2004 CA MET A 130 54.580 43.770 25.140 1.00 0.00 C +ATOM 2005 HA MET A 130 53.680 43.210 24.900 1.00 0.00 H +ATOM 2006 CB MET A 130 54.080 45.160 25.530 1.00 0.00 C +ATOM 2007 HB3 MET A 130 53.530 45.570 24.700 1.00 0.00 H +ATOM 2008 HB2 MET A 130 53.440 45.070 26.390 1.00 0.00 H +ATOM 2009 CG MET A 130 55.250 46.080 25.860 1.00 0.00 C +ATOM 2010 HG3 MET A 130 55.870 45.600 26.570 1.00 0.00 H +ATOM 2011 HG2 MET A 130 55.860 46.180 25.000 1.00 0.00 H +ATOM 2012 SD MET A 130 54.850 47.730 26.480 1.00 0.00 S +ATOM 2013 CE MET A 130 53.790 48.370 25.160 1.00 0.00 C +ATOM 2014 HE1 MET A 130 52.750 48.200 25.420 1.00 0.00 H +ATOM 2015 HE2 MET A 130 53.970 49.440 25.030 1.00 0.00 H +ATOM 2016 HE3 MET A 130 54.020 47.850 24.230 1.00 0.00 H +ATOM 2017 C MET A 130 55.380 43.760 23.840 1.00 0.00 C +ATOM 2018 O MET A 130 55.140 44.570 22.950 1.00 0.00 O +ATOM 2019 N GLY A 131 56.340 42.850 23.680 1.00 0.00 N +ATOM 2020 H GLY A 131 56.600 42.310 24.490 1.00 0.00 H +ATOM 2021 CA GLY A 131 57.070 42.540 22.470 1.00 0.00 C +ATOM 2022 HA3 GLY A 131 57.540 41.580 22.580 1.00 0.00 H +ATOM 2023 HA2 GLY A 131 56.370 42.500 21.640 1.00 0.00 H +ATOM 2024 C GLY A 131 58.130 43.590 22.170 1.00 0.00 C +ATOM 2025 O GLY A 131 58.560 43.790 21.040 1.00 0.00 O +ATOM 2026 N ASP A 132 58.770 44.150 23.200 1.00 0.00 N +ATOM 2027 H ASP A 132 58.430 43.940 24.130 1.00 0.00 H +ATOM 2028 CA ASP A 132 59.900 45.050 23.150 1.00 0.00 C +ATOM 2029 HA ASP A 132 60.140 45.190 22.100 1.00 0.00 H +ATOM 2030 CB ASP A 132 59.710 46.450 23.740 1.00 0.00 C +ATOM 2031 HB3 ASP A 132 58.820 46.830 23.370 1.00 0.00 H +ATOM 2032 HB2 ASP A 132 59.650 46.360 24.770 1.00 0.00 H +ATOM 2033 CG ASP A 132 60.810 47.460 23.430 1.00 0.00 C +ATOM 2034 OD1 ASP A 132 61.970 47.150 23.100 1.00 0.00 O +ATOM 2035 OD2 ASP A 132 60.430 48.620 23.700 1.00 0.00 O +ATOM 2036 C ASP A 132 61.120 44.380 23.780 1.00 0.00 C +ATOM 2037 O ASP A 132 61.160 44.110 24.980 1.00 0.00 O +ATOM 2038 N HIS A 133 62.090 43.940 22.980 1.00 0.00 N +ATOM 2039 H HIS A 133 62.010 44.060 21.980 1.00 0.00 H +ATOM 2040 CA HIS A 133 63.290 43.300 23.480 1.00 0.00 C +ATOM 2041 HA HIS A 133 63.130 42.930 24.490 1.00 0.00 H +ATOM 2042 CB HIS A 133 63.600 42.130 22.540 1.00 0.00 C +ATOM 2043 HB3 HIS A 133 63.410 42.440 21.570 1.00 0.00 H +ATOM 2044 HB2 HIS A 133 64.620 41.930 22.610 1.00 0.00 H +ATOM 2045 CG HIS A 133 62.860 40.840 22.760 1.00 0.00 C +ATOM 2046 ND1 HIS A 133 63.260 39.550 22.440 1.00 0.00 N +ATOM 2047 CE1 HIS A 133 62.230 38.730 22.670 1.00 0.00 C +ATOM 2048 HE1 HIS A 133 62.200 37.680 22.410 1.00 0.00 H +ATOM 2049 NE2 HIS A 133 61.240 39.400 23.280 1.00 0.00 N +ATOM 2050 HE2 HIS A 133 60.380 39.010 23.630 1.00 0.00 H +ATOM 2051 CD2 HIS A 133 61.620 40.730 23.330 1.00 0.00 C +ATOM 2052 HD2 HIS A 133 61.030 41.540 23.750 1.00 0.00 H +ATOM 2053 C HIS A 133 64.530 44.190 23.430 1.00 0.00 C +ATOM 2054 O HIS A 133 65.660 43.740 23.540 1.00 0.00 O +ATOM 2055 N VAL A 134 64.280 45.480 23.190 1.00 0.00 N +ATOM 2056 H VAL A 134 63.310 45.740 23.070 1.00 0.00 H +ATOM 2057 CA VAL A 134 65.210 46.580 23.060 1.00 0.00 C +ATOM 2058 HA VAL A 134 66.200 46.130 22.900 1.00 0.00 H +ATOM 2059 CB VAL A 134 64.950 47.490 21.870 1.00 0.00 C +ATOM 2060 HB VAL A 134 64.190 48.230 22.120 1.00 0.00 H +ATOM 2061 CG1 VAL A 134 66.260 48.190 21.510 1.00 0.00 C +ATOM 2062 HG11 VAL A 134 66.110 48.790 20.610 1.00 0.00 H +ATOM 2063 HG12 VAL A 134 66.560 48.830 22.330 1.00 0.00 H +ATOM 2064 HG13 VAL A 134 67.030 47.440 21.320 1.00 0.00 H +ATOM 2065 CG2 VAL A 134 64.460 46.620 20.710 1.00 0.00 C +ATOM 2066 HG21 VAL A 134 64.280 47.250 19.830 1.00 0.00 H +ATOM 2067 HG22 VAL A 134 65.210 45.870 20.470 1.00 0.00 H +ATOM 2068 HG23 VAL A 134 63.530 46.130 20.990 1.00 0.00 H +ATOM 2069 C VAL A 134 65.310 47.420 24.320 1.00 0.00 C +ATOM 2070 O VAL A 134 66.400 47.710 24.810 1.00 0.00 O +ATOM 2071 N THR A 135 64.150 47.850 24.820 1.00 0.00 N +ATOM 2072 H THR A 135 63.290 47.570 24.380 1.00 0.00 H +ATOM 2073 CA THR A 135 64.070 48.720 25.980 1.00 0.00 C +ATOM 2074 HA THR A 135 64.970 49.330 25.920 1.00 0.00 H +ATOM 2075 CB THR A 135 62.920 49.720 25.970 1.00 0.00 C +ATOM 2076 HB THR A 135 62.970 50.290 26.900 1.00 0.00 H +ATOM 2077 CG2 THR A 135 62.950 50.700 24.810 1.00 0.00 C +ATOM 2078 HG21 THR A 135 63.980 51.000 24.610 1.00 0.00 H +ATOM 2079 HG22 THR A 135 62.530 50.220 23.920 1.00 0.00 H +ATOM 2080 HG23 THR A 135 62.350 51.580 25.060 1.00 0.00 H +ATOM 2081 OG1 THR A 135 61.630 49.170 25.860 1.00 0.00 O +ATOM 2082 HG1 THR A 135 61.510 48.860 24.960 1.00 0.00 H +ATOM 2083 C THR A 135 64.230 47.960 27.290 1.00 0.00 C +ATOM 2084 O THR A 135 63.870 46.790 27.430 1.00 0.00 O +ATOM 2085 N ARG A 136 64.770 48.720 28.240 1.00 0.00 N +ATOM 2086 H ARG A 136 64.910 49.700 28.030 1.00 0.00 H +ATOM 2087 CA ARG A 136 65.170 48.300 29.570 1.00 0.00 C +ATOM 2088 HA ARG A 136 64.380 47.680 29.970 1.00 0.00 H +ATOM 2089 CB ARG A 136 66.450 47.460 29.530 1.00 0.00 C +ATOM 2090 HB3 ARG A 136 66.930 47.550 30.460 1.00 0.00 H +ATOM 2091 HB2 ARG A 136 66.170 46.460 29.350 1.00 0.00 H +ATOM 2092 CG ARG A 136 67.430 47.890 28.440 1.00 0.00 C +ATOM 2093 HG3 ARG A 136 66.980 47.720 27.480 1.00 0.00 H +ATOM 2094 HG2 ARG A 136 67.650 48.930 28.570 1.00 0.00 H +ATOM 2095 CD ARG A 136 68.730 47.090 28.520 1.00 0.00 C +ATOM 2096 HD3 ARG A 136 68.500 46.060 28.450 1.00 0.00 H +ATOM 2097 HD2 ARG A 136 69.340 47.360 27.690 1.00 0.00 H +ATOM 2098 NE ARG A 136 69.490 47.310 29.750 1.00 0.00 N +ATOM 2099 HE ARG A 136 69.030 47.820 30.490 1.00 0.00 H +ATOM 2100 CZ ARG A 136 70.750 46.890 29.950 1.00 0.00 C +ATOM 2101 NH1 ARG A 136 71.450 46.120 29.100 1.00 0.00 N +ATOM 2102 HH11 ARG A 136 71.030 45.820 28.230 1.00 0.00 H +ATOM 2103 HH12 ARG A 136 72.390 45.840 29.330 1.00 0.00 H +ATOM 2104 NH2 ARG A 136 71.460 47.260 31.020 1.00 0.00 N +ATOM 2105 HH21 ARG A 136 71.050 47.880 31.710 1.00 0.00 H +ATOM 2106 HH22 ARG A 136 72.400 46.930 31.150 1.00 0.00 H +ATOM 2107 C ARG A 136 65.280 49.540 30.440 1.00 0.00 C +ATOM 2108 O ARG A 136 65.630 50.600 29.930 1.00 0.00 O +ATOM 2109 N LEU A 137 65.130 49.360 31.760 1.00 0.00 N +ATOM 2110 H LEU A 137 64.870 48.440 32.090 1.00 0.00 H +ATOM 2111 CA LEU A 137 65.330 50.380 32.760 1.00 0.00 C +ATOM 2112 HA LEU A 137 65.970 51.160 32.350 1.00 0.00 H +ATOM 2113 CB LEU A 137 63.990 50.990 33.160 1.00 0.00 C +ATOM 2114 HB3 LEU A 137 63.500 51.290 32.300 1.00 0.00 H +ATOM 2115 HB2 LEU A 137 63.450 50.260 33.660 1.00 0.00 H +ATOM 2116 CG LEU A 137 64.080 52.200 34.090 1.00 0.00 C +ATOM 2117 HG LEU A 137 64.830 51.990 34.840 1.00 0.00 H +ATOM 2118 CD1 LEU A 137 64.510 53.450 33.320 1.00 0.00 C +ATOM 2119 HD11 LEU A 137 63.710 53.770 32.650 1.00 0.00 H +ATOM 2120 HD12 LEU A 137 64.730 54.250 34.030 1.00 0.00 H +ATOM 2121 HD13 LEU A 137 65.410 53.230 32.740 1.00 0.00 H +ATOM 2122 CD2 LEU A 137 62.760 52.460 34.810 1.00 0.00 C +ATOM 2123 HD21 LEU A 137 61.970 52.630 34.070 1.00 0.00 H +ATOM 2124 HD22 LEU A 137 62.500 51.600 35.420 1.00 0.00 H +ATOM 2125 HD23 LEU A 137 62.860 53.350 35.440 1.00 0.00 H +ATOM 2126 C LEU A 137 66.110 49.570 33.780 1.00 0.00 C +ATOM 2127 O LEU A 137 65.700 48.480 34.190 1.00 0.00 O +ATOM 2128 N ASP A 138 67.160 50.210 34.290 1.00 0.00 N +ATOM 2129 H ASP A 138 67.340 51.150 33.970 1.00 0.00 H +ATOM 2130 CA ASP A 138 68.100 49.690 35.260 1.00 0.00 C +ATOM 2131 HA ASP A 138 67.800 48.670 35.490 1.00 0.00 H +ATOM 2132 CB ASP A 138 69.470 49.610 34.590 1.00 0.00 C +ATOM 2133 HB3 ASP A 138 69.700 50.570 34.090 1.00 0.00 H +ATOM 2134 HB2 ASP A 138 70.250 49.430 35.340 1.00 0.00 H +ATOM 2135 CG ASP A 138 69.470 48.480 33.560 1.00 0.00 C +ATOM 2136 OD1 ASP A 138 69.290 48.820 32.370 1.00 0.00 O +ATOM 2137 OD2 ASP A 138 69.710 47.300 33.880 1.00 0.00 O +ATOM 2138 C ASP A 138 67.980 50.490 36.550 1.00 0.00 C +ATOM 2139 O ASP A 138 68.130 49.950 37.640 1.00 0.00 O +ATOM 2140 N ARG A 139 67.650 51.780 36.400 1.00 0.00 N +ATOM 2141 H ARG A 139 67.320 52.100 35.500 1.00 0.00 H +ATOM 2142 CA ARG A 139 67.740 52.760 37.460 1.00 0.00 C +ATOM 2143 HA ARG A 139 68.040 52.210 38.350 1.00 0.00 H +ATOM 2144 CB ARG A 139 68.890 53.730 37.160 1.00 0.00 C +ATOM 2145 HB3 ARG A 139 68.790 54.080 36.150 1.00 0.00 H +ATOM 2146 HB2 ARG A 139 68.830 54.560 37.850 1.00 0.00 H +ATOM 2147 CG ARG A 139 70.240 53.040 37.320 1.00 0.00 C +ATOM 2148 HG3 ARG A 139 70.320 52.640 38.330 1.00 0.00 H +ATOM 2149 HG2 ARG A 139 70.320 52.240 36.600 1.00 0.00 H +ATOM 2150 CD ARG A 139 71.360 54.050 37.090 1.00 0.00 C +ATOM 2151 HD3 ARG A 139 71.120 55.010 37.580 1.00 0.00 H +ATOM 2152 HD2 ARG A 139 72.300 53.690 37.540 1.00 0.00 H +ATOM 2153 NE ARG A 139 71.550 54.260 35.650 1.00 0.00 N +ATOM 2154 HE ARG A 139 70.720 54.040 35.110 1.00 0.00 H +ATOM 2155 CZ ARG A 139 72.600 54.680 34.930 1.00 0.00 C +ATOM 2156 NH1 ARG A 139 73.750 55.050 35.490 1.00 0.00 N +ATOM 2157 HH11 ARG A 139 73.860 55.020 36.500 1.00 0.00 H +ATOM 2158 HH12 ARG A 139 74.520 55.370 34.910 1.00 0.00 H +ATOM 2159 NH2 ARG A 139 72.390 54.700 33.610 1.00 0.00 N +ATOM 2160 HH21 ARG A 139 71.500 54.410 33.230 1.00 0.00 H +ATOM 2161 HH22 ARG A 139 73.120 55.010 32.990 1.00 0.00 H +ATOM 2162 C ARG A 139 66.420 53.430 37.800 1.00 0.00 C +ATOM 2163 O ARG A 139 65.410 53.390 37.110 1.00 0.00 O +ATOM 2164 N TRP A 140 66.480 54.150 38.930 1.00 0.00 N +ATOM 2165 H TRP A 140 67.330 54.080 39.460 1.00 0.00 H +ATOM 2166 CA TRP A 140 65.490 55.040 39.510 1.00 0.00 C +ATOM 2167 HA TRP A 140 64.520 54.880 39.030 1.00 0.00 H +ATOM 2168 CB TRP A 140 65.400 54.740 41.000 1.00 0.00 C +ATOM 2169 HB3 TRP A 140 66.350 54.990 41.490 1.00 0.00 H +ATOM 2170 HB2 TRP A 140 64.700 55.440 41.480 1.00 0.00 H +ATOM 2171 CG TRP A 140 65.010 53.330 41.330 1.00 0.00 C +ATOM 2172 CD1 TRP A 140 65.770 52.250 41.020 1.00 0.00 C +ATOM 2173 HD1 TRP A 140 66.730 52.270 40.530 1.00 0.00 H +ATOM 2174 NE1 TRP A 140 65.090 51.130 41.440 1.00 0.00 N +ATOM 2175 HE1 TRP A 140 65.480 50.200 41.350 1.00 0.00 H +ATOM 2176 CE2 TRP A 140 63.860 51.430 41.980 1.00 0.00 C +ATOM 2177 CZ2 TRP A 140 62.830 50.690 42.570 1.00 0.00 C +ATOM 2178 HZ2 TRP A 140 62.900 49.610 42.560 1.00 0.00 H +ATOM 2179 CH2 TRP A 140 61.710 51.270 43.170 1.00 0.00 C +ATOM 2180 HH2 TRP A 140 60.900 50.670 43.570 1.00 0.00 H +ATOM 2181 CZ3 TRP A 140 61.670 52.670 43.210 1.00 0.00 C +ATOM 2182 HZ3 TRP A 140 60.850 53.170 43.690 1.00 0.00 H +ATOM 2183 CE3 TRP A 140 62.700 53.430 42.630 1.00 0.00 C +ATOM 2184 HE3 TRP A 140 62.630 54.510 42.670 1.00 0.00 H +ATOM 2185 CD2 TRP A 140 63.810 52.850 42.010 1.00 0.00 C +ATOM 2186 C TRP A 140 65.910 56.490 39.350 1.00 0.00 C +ATOM 2187 O TRP A 140 66.940 56.750 38.730 1.00 0.00 O +ATOM 2188 N GLU A 141 65.080 57.450 39.760 1.00 0.00 N +ATOM 2189 H GLU A 141 64.170 57.210 40.130 1.00 0.00 H +ATOM 2190 CA GLU A 141 65.460 58.850 39.690 1.00 0.00 C +ATOM 2191 HA GLU A 141 65.870 59.070 38.710 1.00 0.00 H +ATOM 2192 CB GLU A 141 64.210 59.690 39.930 1.00 0.00 C +ATOM 2193 HB3 GLU A 141 63.810 59.390 40.810 1.00 0.00 H +ATOM 2194 HB2 GLU A 141 64.500 60.660 39.960 1.00 0.00 H +ATOM 2195 CG GLU A 141 63.100 59.590 38.880 1.00 0.00 C +ATOM 2196 HG3 GLU A 141 62.850 58.580 38.760 1.00 0.00 H +ATOM 2197 HG2 GLU A 141 62.260 60.110 39.240 1.00 0.00 H +ATOM 2198 CD GLU A 141 63.450 60.160 37.510 1.00 0.00 C +ATOM 2199 OE1 GLU A 141 64.610 60.520 37.230 1.00 0.00 O +ATOM 2200 OE2 GLU A 141 62.450 60.170 36.750 1.00 0.00 O +ATOM 2201 C GLU A 141 66.380 59.390 40.770 1.00 0.00 C +ATOM 2202 O GLU A 141 66.250 58.960 41.910 1.00 0.00 O +ATOM 2203 N PRO A 142 67.310 60.320 40.540 1.00 0.00 N +ATOM 2204 CD PRO A 142 68.010 61.110 41.540 1.00 0.00 C +ATOM 2205 HD3 PRO A 142 67.290 61.510 42.260 1.00 0.00 H +ATOM 2206 HD2 PRO A 142 68.740 60.490 42.070 1.00 0.00 H +ATOM 2207 CG PRO A 142 68.730 62.260 40.830 1.00 0.00 C +ATOM 2208 HG3 PRO A 142 68.520 63.240 41.350 1.00 0.00 H +ATOM 2209 HG2 PRO A 142 69.840 62.090 40.830 1.00 0.00 H +ATOM 2210 CB PRO A 142 68.180 62.260 39.410 1.00 0.00 C +ATOM 2211 HB3 PRO A 142 67.340 63.030 39.280 1.00 0.00 H +ATOM 2212 HB2 PRO A 142 68.980 62.510 38.640 1.00 0.00 H +ATOM 2213 CA PRO A 142 67.660 60.840 39.240 1.00 0.00 C +ATOM 2214 HA PRO A 142 66.750 60.880 38.640 1.00 0.00 H +ATOM 2215 C PRO A 142 68.690 60.050 38.450 1.00 0.00 C +ATOM 2216 O PRO A 142 69.070 60.420 37.340 1.00 0.00 O +ATOM 2217 N GLU A 143 69.240 58.940 38.960 1.00 0.00 N +ATOM 2218 H GLU A 143 68.890 58.590 39.840 1.00 0.00 H +ATOM 2219 CA GLU A 143 70.310 58.200 38.330 1.00 0.00 C +ATOM 2220 HA GLU A 143 71.160 58.880 38.250 1.00 0.00 H +ATOM 2221 CB GLU A 143 70.750 57.050 39.240 1.00 0.00 C +ATOM 2222 HB3 GLU A 143 69.920 56.400 39.410 1.00 0.00 H +ATOM 2223 HB2 GLU A 143 71.540 56.510 38.760 1.00 0.00 H +ATOM 2224 CG GLU A 143 71.250 57.570 40.580 1.00 0.00 C +ATOM 2225 HG3 GLU A 143 72.230 57.100 40.840 1.00 0.00 H +ATOM 2226 HG2 GLU A 143 71.430 58.670 40.530 1.00 0.00 H +ATOM 2227 CD GLU A 143 70.220 57.260 41.650 1.00 0.00 C +ATOM 2228 OE1 GLU A 143 69.350 58.100 41.980 1.00 0.00 O +ATOM 2229 OE2 GLU A 143 70.110 56.080 42.050 1.00 0.00 O +ATOM 2230 C GLU A 143 70.090 57.620 36.940 1.00 0.00 C +ATOM 2231 O GLU A 143 71.050 57.590 36.160 1.00 0.00 O +ATOM 2232 N LEU A 144 68.860 57.350 36.500 1.00 0.00 N +ATOM 2233 H LEU A 144 68.100 57.420 37.160 1.00 0.00 H +ATOM 2234 CA LEU A 144 68.490 56.950 35.150 1.00 0.00 C +ATOM 2235 HA LEU A 144 69.160 56.110 34.930 1.00 0.00 H +ATOM 2236 CB LEU A 144 67.100 56.330 35.150 1.00 0.00 C +ATOM 2237 HB3 LEU A 144 66.990 55.830 34.260 1.00 0.00 H +ATOM 2238 HB2 LEU A 144 67.040 55.690 35.950 1.00 0.00 H +ATOM 2239 CG LEU A 144 65.930 57.310 35.260 1.00 0.00 C +ATOM 2240 HG LEU A 144 66.260 58.130 35.900 1.00 0.00 H +ATOM 2241 CD1 LEU A 144 65.470 57.930 33.950 1.00 0.00 C +ATOM 2242 HD11 LEU A 144 66.190 58.670 33.610 1.00 0.00 H +ATOM 2243 HD12 LEU A 144 65.370 57.150 33.190 1.00 0.00 H +ATOM 2244 HD13 LEU A 144 64.500 58.410 34.090 1.00 0.00 H +ATOM 2245 CD2 LEU A 144 64.690 56.700 35.900 1.00 0.00 C +ATOM 2246 HD21 LEU A 144 64.150 57.470 36.450 1.00 0.00 H +ATOM 2247 HD22 LEU A 144 64.050 56.280 35.120 1.00 0.00 H +ATOM 2248 HD23 LEU A 144 64.990 55.910 36.590 1.00 0.00 H +ATOM 2249 C LEU A 144 68.780 57.960 34.060 1.00 0.00 C +ATOM 2250 O LEU A 144 68.610 57.700 32.870 1.00 0.00 O +ATOM 2251 N ASN A 145 69.230 59.190 34.340 1.00 0.00 N +ATOM 2252 H ASN A 145 69.530 59.360 35.290 1.00 0.00 H +ATOM 2253 CA ASN A 145 69.330 60.340 33.460 1.00 0.00 C +ATOM 2254 HA ASN A 145 68.880 60.060 32.510 1.00 0.00 H +ATOM 2255 CB ASN A 145 68.570 61.550 33.990 1.00 0.00 C +ATOM 2256 HB3 ASN A 145 69.060 61.880 34.830 1.00 0.00 H +ATOM 2257 HB2 ASN A 145 68.590 62.280 33.260 1.00 0.00 H +ATOM 2258 CG ASN A 145 67.110 61.320 34.370 1.00 0.00 C +ATOM 2259 OD1 ASN A 145 66.220 61.450 33.530 1.00 0.00 O +ATOM 2260 ND2 ASN A 145 66.870 60.880 35.610 1.00 0.00 N +ATOM 2261 HD21 ASN A 145 67.640 60.710 36.240 1.00 0.00 H +ATOM 2262 HD22 ASN A 145 65.920 60.710 35.910 1.00 0.00 H +ATOM 2263 C ASN A 145 70.810 60.550 33.210 1.00 0.00 C +ATOM 2264 O ASN A 145 71.120 61.540 32.530 1.00 0.00 O +ATOM 2265 N GLU A 146 71.710 59.770 33.810 1.00 0.00 N +ATOM 2266 H GLU A 146 71.340 59.040 34.410 1.00 0.00 H +ATOM 2267 CA GLU A 146 73.160 59.790 33.750 1.00 0.00 C +ATOM 2268 HA GLU A 146 73.450 60.730 34.220 1.00 0.00 H +ATOM 2269 CB GLU A 146 73.780 58.690 34.610 1.00 0.00 C +ATOM 2270 HB3 GLU A 146 73.210 57.730 34.500 1.00 0.00 H +ATOM 2271 HB2 GLU A 146 74.840 58.500 34.300 1.00 0.00 H +ATOM 2272 CG GLU A 146 73.720 59.210 36.040 1.00 0.00 C +ATOM 2273 HG3 GLU A 146 74.270 60.140 36.120 1.00 0.00 H +ATOM 2274 HG2 GLU A 146 72.690 59.410 36.310 1.00 0.00 H +ATOM 2275 CD GLU A 146 74.310 58.190 37.020 1.00 0.00 C +ATOM 2276 OE1 GLU A 146 75.260 57.440 36.730 1.00 0.00 O +ATOM 2277 OE2 GLU A 146 73.880 58.110 38.190 1.00 0.00 O +ATOM 2278 C GLU A 146 73.800 59.810 32.370 1.00 0.00 C +ATOM 2279 O GLU A 146 74.930 60.270 32.310 1.00 0.00 O +ATOM 2280 N ALA A 147 73.160 59.250 31.340 1.00 0.00 N +ATOM 2281 H ALA A 147 72.350 58.690 31.540 1.00 0.00 H +ATOM 2282 CA ALA A 147 73.500 59.360 29.930 1.00 0.00 C +ATOM 2283 HA ALA A 147 72.770 58.760 29.390 1.00 0.00 H +ATOM 2284 CB ALA A 147 73.240 60.810 29.550 1.00 0.00 C +ATOM 2285 HB1 ALA A 147 72.200 61.060 29.760 1.00 0.00 H +ATOM 2286 HB2 ALA A 147 73.890 61.460 30.140 1.00 0.00 H +ATOM 2287 HB3 ALA A 147 73.450 60.960 28.490 1.00 0.00 H +ATOM 2288 C ALA A 147 74.870 58.890 29.470 1.00 0.00 C +ATOM 2289 O ALA A 147 75.470 59.450 28.560 1.00 0.00 O +ATOM 2290 N ILE A 148 75.480 57.980 30.230 1.00 0.00 N +ATOM 2291 H ILE A 148 74.960 57.550 30.980 1.00 0.00 H +ATOM 2292 CA ILE A 148 76.850 57.550 30.050 1.00 0.00 C +ATOM 2293 HA ILE A 148 77.470 58.430 30.210 1.00 0.00 H +ATOM 2294 CB ILE A 148 77.340 56.490 31.030 1.00 0.00 C +ATOM 2295 HB ILE A 148 76.650 55.650 30.990 1.00 0.00 H +ATOM 2296 CG2 ILE A 148 78.730 55.940 30.720 1.00 0.00 C +ATOM 2297 HG21 ILE A 148 79.000 55.190 31.460 1.00 0.00 H +ATOM 2298 HG22 ILE A 148 78.730 55.480 29.730 1.00 0.00 H +ATOM 2299 HG23 ILE A 148 79.460 56.750 30.740 1.00 0.00 H +ATOM 2300 CG1 ILE A 148 77.300 57.050 32.450 1.00 0.00 C +ATOM 2301 HG13 ILE A 148 78.240 57.500 32.660 1.00 0.00 H +ATOM 2302 HG12 ILE A 148 76.530 57.780 32.500 1.00 0.00 H +ATOM 2303 CD1 ILE A 148 77.030 55.980 33.500 1.00 0.00 C +ATOM 2304 HD11 ILE A 148 77.840 55.260 33.500 1.00 0.00 H +ATOM 2305 HD12 ILE A 148 76.960 56.450 34.490 1.00 0.00 H +ATOM 2306 HD13 ILE A 148 76.090 55.480 33.270 1.00 0.00 H +ATOM 2307 C ILE A 148 77.150 57.050 28.640 1.00 0.00 C +ATOM 2308 O ILE A 148 76.420 56.150 28.240 1.00 0.00 O +ATOM 2309 N PRO A 149 78.050 57.600 27.820 1.00 0.00 N +ATOM 2310 CD PRO A 149 78.880 58.760 28.080 1.00 0.00 C +ATOM 2311 HD3 PRO A 149 78.280 59.690 28.000 1.00 0.00 H +ATOM 2312 HD2 PRO A 149 79.320 58.710 29.110 1.00 0.00 H +ATOM 2313 CG PRO A 149 79.990 58.740 27.030 1.00 0.00 C +ATOM 2314 HG3 PRO A 149 80.340 59.790 26.790 1.00 0.00 H +ATOM 2315 HG2 PRO A 149 80.890 58.160 27.390 1.00 0.00 H +ATOM 2316 CB PRO A 149 79.360 58.080 25.810 1.00 0.00 C +ATOM 2317 HB3 PRO A 149 78.910 58.840 25.080 1.00 0.00 H +ATOM 2318 HB2 PRO A 149 80.130 57.470 25.200 1.00 0.00 H +ATOM 2319 CA PRO A 149 78.300 57.190 26.450 1.00 0.00 C +ATOM 2320 HA PRO A 149 77.380 57.300 25.890 1.00 0.00 H +ATOM 2321 C PRO A 149 78.700 55.720 26.430 1.00 0.00 C +ATOM 2322 O PRO A 149 79.360 55.250 27.360 1.00 0.00 O +ATOM 2323 N ASN A 150 78.160 54.940 25.500 1.00 0.00 N +ATOM 2324 H ASN A 150 77.590 55.420 24.810 1.00 0.00 H +ATOM 2325 CA ASN A 150 78.240 53.510 25.280 1.00 0.00 C +ATOM 2326 HA ASN A 150 77.750 53.330 24.330 1.00 0.00 H +ATOM 2327 CB ASN A 150 79.700 53.110 25.080 1.00 0.00 C +ATOM 2328 HB3 ASN A 150 80.260 53.400 25.950 1.00 0.00 H +ATOM 2329 HB2 ASN A 150 79.750 52.050 24.980 1.00 0.00 H +ATOM 2330 CG ASN A 150 80.340 53.750 23.860 1.00 0.00 C +ATOM 2331 OD1 ASN A 150 79.800 53.730 22.760 1.00 0.00 O +ATOM 2332 ND2 ASN A 150 81.600 54.160 24.030 1.00 0.00 N +ATOM 2333 HD21 ASN A 150 82.060 54.030 24.930 1.00 0.00 H +ATOM 2334 HD22 ASN A 150 82.100 54.590 23.270 1.00 0.00 H +ATOM 2335 C ASN A 150 77.520 52.630 26.300 1.00 0.00 C +ATOM 2336 O ASN A 150 77.480 51.410 26.160 1.00 0.00 O +ATOM 2337 N ASP A 151 76.940 53.230 27.340 1.00 0.00 N +ATOM 2338 H ASP A 151 77.090 54.210 27.500 1.00 0.00 H +ATOM 2339 CA ASP A 151 76.100 52.530 28.290 1.00 0.00 C +ATOM 2340 HA ASP A 151 76.640 51.620 28.570 1.00 0.00 H +ATOM 2341 CB ASP A 151 75.960 53.360 29.560 1.00 0.00 C +ATOM 2342 HB3 ASP A 151 76.870 53.880 29.740 1.00 0.00 H +ATOM 2343 HB2 ASP A 151 75.180 54.080 29.420 1.00 0.00 H +ATOM 2344 CG ASP A 151 75.630 52.520 30.790 1.00 0.00 C +ATOM 2345 OD1 ASP A 151 75.560 51.270 30.700 1.00 0.00 O +ATOM 2346 OD2 ASP A 151 75.340 53.140 31.840 1.00 0.00 O +ATOM 2347 C ASP A 151 74.730 52.080 27.800 1.00 0.00 C +ATOM 2348 O ASP A 151 74.050 52.920 27.210 1.00 0.00 O +ATOM 2349 N GLU A 152 74.370 50.840 28.140 1.00 0.00 N +ATOM 2350 H GLU A 152 74.980 50.280 28.720 1.00 0.00 H +ATOM 2351 CA GLU A 152 73.110 50.280 27.700 1.00 0.00 C +ATOM 2352 HA GLU A 152 72.820 50.740 26.760 1.00 0.00 H +ATOM 2353 CB GLU A 152 73.180 48.760 27.520 1.00 0.00 C +ATOM 2354 HB3 GLU A 152 73.450 48.390 28.400 1.00 0.00 H +ATOM 2355 HB2 GLU A 152 72.280 48.470 27.250 1.00 0.00 H +ATOM 2356 CG GLU A 152 74.140 48.170 26.490 1.00 0.00 C +ATOM 2357 HG3 GLU A 152 75.160 48.460 26.740 1.00 0.00 H +ATOM 2358 HG2 GLU A 152 74.090 47.090 26.530 1.00 0.00 H +ATOM 2359 CD GLU A 152 73.820 48.650 25.080 1.00 0.00 C +ATOM 2360 OE1 GLU A 152 73.360 47.770 24.330 1.00 0.00 O +ATOM 2361 OE2 GLU A 152 74.070 49.820 24.730 1.00 0.00 O +ATOM 2362 C GLU A 152 72.010 50.490 28.740 1.00 0.00 C +ATOM 2363 O GLU A 152 70.840 50.390 28.380 1.00 0.00 O +ATOM 2364 N ARG A 153 72.370 50.790 29.990 1.00 0.00 N +ATOM 2365 H ARG A 153 73.360 50.830 30.200 1.00 0.00 H +ATOM 2366 CA ARG A 153 71.470 51.080 31.080 1.00 0.00 C +ATOM 2367 HA ARG A 153 70.820 50.210 31.180 1.00 0.00 H +ATOM 2368 CB ARG A 153 72.200 51.230 32.410 1.00 0.00 C +ATOM 2369 HB3 ARG A 153 72.920 51.980 32.300 1.00 0.00 H +ATOM 2370 HB2 ARG A 153 71.500 51.490 33.140 1.00 0.00 H +ATOM 2371 CG ARG A 153 72.910 49.970 32.890 1.00 0.00 C +ATOM 2372 HG3 ARG A 153 72.270 49.460 33.530 1.00 0.00 H +ATOM 2373 HG2 ARG A 153 73.120 49.390 32.050 1.00 0.00 H +ATOM 2374 CD ARG A 153 74.220 50.210 33.630 1.00 0.00 C +ATOM 2375 HD3 ARG A 153 74.720 49.280 33.760 1.00 0.00 H +ATOM 2376 HD2 ARG A 153 74.830 50.850 33.040 1.00 0.00 H +ATOM 2377 NE ARG A 153 74.040 50.830 34.950 1.00 0.00 N +ATOM 2378 HE ARG A 153 73.300 50.450 35.520 1.00 0.00 H +ATOM 2379 CZ ARG A 153 74.760 51.850 35.440 1.00 0.00 C +ATOM 2380 NH1 ARG A 153 75.410 52.640 34.580 1.00 0.00 N +ATOM 2381 HH11 ARG A 153 75.350 52.470 33.590 1.00 0.00 H +ATOM 2382 HH12 ARG A 153 75.960 53.420 34.930 1.00 0.00 H +ATOM 2383 NH2 ARG A 153 74.780 51.950 36.780 1.00 0.00 N +ATOM 2384 HH21 ARG A 153 74.270 51.290 37.350 1.00 0.00 H +ATOM 2385 HH22 ARG A 153 75.300 52.700 37.220 1.00 0.00 H +ATOM 2386 C ARG A 153 70.560 52.230 30.660 1.00 0.00 C +ATOM 2387 O ARG A 153 71.020 53.250 30.150 1.00 0.00 O +ATOM 2388 N ASP A 154 69.260 52.070 30.890 1.00 0.00 N +ATOM 2389 H ASP A 154 68.940 51.180 31.250 1.00 0.00 H +ATOM 2390 CA ASP A 154 68.240 53.070 30.680 1.00 0.00 C +ATOM 2391 HA ASP A 154 67.290 52.560 30.860 1.00 0.00 H +ATOM 2392 CB ASP A 154 68.290 54.180 31.730 1.00 0.00 C +ATOM 2393 HB3 ASP A 154 69.010 54.950 31.420 1.00 0.00 H +ATOM 2394 HB2 ASP A 154 67.310 54.660 31.820 1.00 0.00 H +ATOM 2395 CG ASP A 154 68.710 53.600 33.080 1.00 0.00 C +ATOM 2396 OD1 ASP A 154 67.960 52.780 33.650 1.00 0.00 O +ATOM 2397 OD2 ASP A 154 69.810 53.890 33.580 1.00 0.00 O +ATOM 2398 C ASP A 154 68.110 53.630 29.270 1.00 0.00 C +ATOM 2399 O ASP A 154 67.620 54.750 29.110 1.00 0.00 O +ATOM 2400 N THR A 155 68.490 52.850 28.250 1.00 0.00 N +ATOM 2401 H THR A 155 68.840 51.930 28.460 1.00 0.00 H +ATOM 2402 CA THR A 155 68.440 53.220 26.850 1.00 0.00 C +ATOM 2403 HA THR A 155 68.290 54.300 26.830 1.00 0.00 H +ATOM 2404 CB THR A 155 69.730 52.960 26.080 1.00 0.00 C +ATOM 2405 HB THR A 155 69.580 53.260 25.040 1.00 0.00 H +ATOM 2406 CG2 THR A 155 70.960 53.670 26.640 1.00 0.00 C +ATOM 2407 HG21 THR A 155 71.760 53.630 25.900 1.00 0.00 H +ATOM 2408 HG22 THR A 155 70.710 54.700 26.860 1.00 0.00 H +ATOM 2409 HG23 THR A 155 71.280 53.170 27.550 1.00 0.00 H +ATOM 2410 OG1 THR A 155 69.980 51.570 26.130 1.00 0.00 O +ATOM 2411 HG1 THR A 155 70.130 51.320 27.040 1.00 0.00 H +ATOM 2412 C THR A 155 67.250 52.640 26.090 1.00 0.00 C +ATOM 2413 O THR A 155 66.640 51.640 26.460 1.00 0.00 O +ATOM 2414 N THR A 156 66.960 53.260 24.940 1.00 0.00 N +ATOM 2415 H THR A 156 67.470 54.110 24.730 1.00 0.00 H +ATOM 2416 CA THR A 156 65.980 52.860 23.960 1.00 0.00 C +ATOM 2417 HA THR A 156 65.790 51.790 24.030 1.00 0.00 H +ATOM 2418 CB THR A 156 64.660 53.630 24.090 1.00 0.00 C +ATOM 2419 HB THR A 156 64.330 53.530 25.120 1.00 0.00 H +ATOM 2420 CG2 THR A 156 64.780 55.120 23.790 1.00 0.00 C +ATOM 2421 HG21 THR A 156 65.720 55.500 24.190 1.00 0.00 H +ATOM 2422 HG22 THR A 156 64.750 55.280 22.710 1.00 0.00 H +ATOM 2423 HG23 THR A 156 63.950 55.650 24.250 1.00 0.00 H +ATOM 2424 OG1 THR A 156 63.710 52.990 23.270 1.00 0.00 O +ATOM 2425 HG1 THR A 156 62.980 52.700 23.820 1.00 0.00 H +ATOM 2426 C THR A 156 66.580 53.200 22.600 1.00 0.00 C +ATOM 2427 O THR A 156 67.650 53.800 22.550 1.00 0.00 O +ATOM 2428 N THR A 157 65.780 52.860 21.580 1.00 0.00 N +ATOM 2429 H THR A 157 64.950 52.320 21.760 1.00 0.00 H +ATOM 2430 CA THR A 157 66.060 53.230 20.210 1.00 0.00 C +ATOM 2431 HA THR A 157 66.820 54.010 20.250 1.00 0.00 H +ATOM 2432 CB THR A 157 66.650 52.110 19.360 1.00 0.00 C +ATOM 2433 HB THR A 157 67.290 51.520 20.020 1.00 0.00 H +ATOM 2434 CG2 THR A 157 65.640 51.140 18.750 1.00 0.00 C +ATOM 2435 HG21 THR A 157 65.090 51.650 17.950 1.00 0.00 H +ATOM 2436 HG22 THR A 157 66.160 50.280 18.340 1.00 0.00 H +ATOM 2437 HG23 THR A 157 64.940 50.820 19.520 1.00 0.00 H +ATOM 2438 OG1 THR A 157 67.480 52.560 18.310 1.00 0.00 O +ATOM 2439 HG1 THR A 157 68.160 53.140 18.680 1.00 0.00 H +ATOM 2440 C THR A 157 64.820 53.870 19.610 1.00 0.00 C +ATOM 2441 O THR A 157 63.730 53.470 20.040 1.00 0.00 O +ATOM 2442 N PRO A 158 64.880 54.790 18.650 1.00 0.00 N +ATOM 2443 CD PRO A 158 66.080 55.240 17.970 1.00 0.00 C +ATOM 2444 HD3 PRO A 158 66.950 55.370 18.690 1.00 0.00 H +ATOM 2445 HD2 PRO A 158 66.410 54.490 17.180 1.00 0.00 H +ATOM 2446 CG PRO A 158 65.680 56.570 17.340 1.00 0.00 C +ATOM 2447 HG3 PRO A 158 65.800 57.440 18.070 1.00 0.00 H +ATOM 2448 HG2 PRO A 158 66.310 56.810 16.420 1.00 0.00 H +ATOM 2449 CB PRO A 158 64.210 56.350 16.970 1.00 0.00 C +ATOM 2450 HB3 PRO A 158 63.630 57.340 16.940 1.00 0.00 H +ATOM 2451 HB2 PRO A 158 64.100 55.870 15.940 1.00 0.00 H +ATOM 2452 CA PRO A 158 63.720 55.440 18.090 1.00 0.00 C +ATOM 2453 HA PRO A 158 63.290 56.070 18.860 1.00 0.00 H +ATOM 2454 C PRO A 158 62.610 54.500 17.620 1.00 0.00 C +ATOM 2455 O PRO A 158 61.470 54.780 17.980 1.00 0.00 O +ATOM 2456 N ALA A 159 62.970 53.360 17.030 1.00 0.00 N +ATOM 2457 H ALA A 159 63.950 53.110 17.010 1.00 0.00 H +ATOM 2458 CA ALA A 159 62.050 52.430 16.410 1.00 0.00 C +ATOM 2459 HA ALA A 159 61.300 53.030 15.890 1.00 0.00 H +ATOM 2460 CB ALA A 159 62.720 51.560 15.340 1.00 0.00 C +ATOM 2461 HB1 ALA A 159 63.330 52.190 14.690 1.00 0.00 H +ATOM 2462 HB2 ALA A 159 63.350 50.810 15.830 1.00 0.00 H +ATOM 2463 HB3 ALA A 159 61.950 51.060 14.750 1.00 0.00 H +ATOM 2464 C ALA A 159 61.330 51.680 17.520 1.00 0.00 C +ATOM 2465 O ALA A 159 60.130 51.450 17.380 1.00 0.00 O +ATOM 2466 N ALA A 160 62.060 51.280 18.550 1.00 0.00 N +ATOM 2467 H ALA A 160 63.060 51.420 18.590 1.00 0.00 H +ATOM 2468 CA ALA A 160 61.390 50.620 19.660 1.00 0.00 C +ATOM 2469 HA ALA A 160 60.770 49.800 19.290 1.00 0.00 H +ATOM 2470 CB ALA A 160 62.450 50.100 20.620 1.00 0.00 C +ATOM 2471 HB1 ALA A 160 63.080 49.370 20.110 1.00 0.00 H +ATOM 2472 HB2 ALA A 160 63.060 50.930 20.980 1.00 0.00 H +ATOM 2473 HB3 ALA A 160 61.960 49.620 21.470 1.00 0.00 H +ATOM 2474 C ALA A 160 60.540 51.590 20.470 1.00 0.00 C +ATOM 2475 O ALA A 160 59.400 51.280 20.810 1.00 0.00 O +ATOM 2476 N MET A 161 60.950 52.830 20.720 1.00 0.00 N +ATOM 2477 H MET A 161 61.890 53.090 20.450 1.00 0.00 H +ATOM 2478 CA MET A 161 60.150 53.860 21.350 1.00 0.00 C +ATOM 2479 HA MET A 161 59.820 53.450 22.310 1.00 0.00 H +ATOM 2480 CB MET A 161 61.060 55.040 21.670 1.00 0.00 C +ATOM 2481 HB3 MET A 161 61.880 54.700 22.280 1.00 0.00 H +ATOM 2482 HB2 MET A 161 61.450 55.440 20.740 1.00 0.00 H +ATOM 2483 CG MET A 161 60.300 56.130 22.410 1.00 0.00 C +ATOM 2484 HG3 MET A 161 60.920 56.920 22.510 1.00 0.00 H +ATOM 2485 HG2 MET A 161 59.550 56.440 21.800 1.00 0.00 H +ATOM 2486 SD MET A 161 59.560 55.810 24.030 1.00 0.00 S +ATOM 2487 CE MET A 161 60.940 55.080 24.950 1.00 0.00 C +ATOM 2488 HE1 MET A 161 61.050 54.030 24.670 1.00 0.00 H +ATOM 2489 HE2 MET A 161 61.860 55.620 24.710 1.00 0.00 H +ATOM 2490 HE3 MET A 161 60.740 55.160 26.020 1.00 0.00 H +ATOM 2491 C MET A 161 58.890 54.200 20.570 1.00 0.00 C +ATOM 2492 O MET A 161 57.810 54.470 21.100 1.00 0.00 O +ATOM 2493 N ALA A 162 59.000 54.160 19.240 1.00 0.00 N +ATOM 2494 H ALA A 162 59.890 53.970 18.800 1.00 0.00 H +ATOM 2495 CA ALA A 162 57.840 54.370 18.400 1.00 0.00 C +ATOM 2496 HA ALA A 162 57.350 55.260 18.790 1.00 0.00 H +ATOM 2497 CB ALA A 162 58.290 54.730 16.990 1.00 0.00 C +ATOM 2498 HB1 ALA A 162 59.040 55.520 17.030 1.00 0.00 H +ATOM 2499 HB2 ALA A 162 58.710 53.850 16.500 1.00 0.00 H +ATOM 2500 HB3 ALA A 162 57.430 55.090 16.410 1.00 0.00 H +ATOM 2501 C ALA A 162 56.780 53.280 18.410 1.00 0.00 C +ATOM 2502 O ALA A 162 55.590 53.540 18.530 1.00 0.00 O +ATOM 2503 N THR A 163 57.220 52.030 18.190 1.00 0.00 N +ATOM 2504 H THR A 163 58.200 51.860 18.030 1.00 0.00 H +ATOM 2505 CA THR A 163 56.310 50.900 18.180 1.00 0.00 C +ATOM 2506 HA THR A 163 55.540 51.120 17.450 1.00 0.00 H +ATOM 2507 CB THR A 163 57.030 49.640 17.720 1.00 0.00 C +ATOM 2508 HB THR A 163 57.860 49.410 18.390 1.00 0.00 H +ATOM 2509 CG2 THR A 163 56.050 48.460 17.680 1.00 0.00 C +ATOM 2510 HG21 THR A 163 55.820 48.150 18.700 1.00 0.00 H +ATOM 2511 HG22 THR A 163 55.140 48.770 17.170 1.00 0.00 H +ATOM 2512 HG23 THR A 163 56.510 47.630 17.140 1.00 0.00 H +ATOM 2513 OG1 THR A 163 57.490 49.850 16.410 1.00 0.00 O +ATOM 2514 HG1 THR A 163 58.390 49.510 16.340 1.00 0.00 H +ATOM 2515 C THR A 163 55.600 50.650 19.510 1.00 0.00 C +ATOM 2516 O THR A 163 54.380 50.560 19.570 1.00 0.00 O +ATOM 2517 N THR A 164 56.410 50.630 20.570 1.00 0.00 N +ATOM 2518 H THR A 164 57.410 50.730 20.460 1.00 0.00 H +ATOM 2519 CA THR A 164 55.870 50.450 21.910 1.00 0.00 C +ATOM 2520 HA THR A 164 55.320 49.510 21.910 1.00 0.00 H +ATOM 2521 CB THR A 164 57.070 50.280 22.830 1.00 0.00 C +ATOM 2522 HB THR A 164 57.710 51.160 22.750 1.00 0.00 H +ATOM 2523 CG2 THR A 164 56.780 50.030 24.310 1.00 0.00 C +ATOM 2524 HG21 THR A 164 56.260 50.890 24.730 1.00 0.00 H +ATOM 2525 HG22 THR A 164 56.160 49.140 24.410 1.00 0.00 H +ATOM 2526 HG23 THR A 164 57.720 49.870 24.850 1.00 0.00 H +ATOM 2527 OG1 THR A 164 57.730 49.170 22.260 1.00 0.00 O +ATOM 2528 HG1 THR A 164 58.680 49.280 22.390 1.00 0.00 H +ATOM 2529 C THR A 164 54.910 51.560 22.300 1.00 0.00 C +ATOM 2530 O THR A 164 53.890 51.210 22.880 1.00 0.00 O +ATOM 2531 N LEU A 165 55.100 52.820 21.910 1.00 0.00 N +ATOM 2532 H LEU A 165 55.980 53.120 21.500 1.00 0.00 H +ATOM 2533 CA LEU A 165 54.030 53.790 22.070 1.00 0.00 C +ATOM 2534 HA LEU A 165 53.780 53.840 23.130 1.00 0.00 H +ATOM 2535 CB LEU A 165 54.560 55.150 21.630 1.00 0.00 C +ATOM 2536 HB3 LEU A 165 55.410 55.380 22.210 1.00 0.00 H +ATOM 2537 HB2 LEU A 165 54.820 55.080 20.600 1.00 0.00 H +ATOM 2538 CG LEU A 165 53.540 56.270 21.800 1.00 0.00 C +ATOM 2539 HG LEU A 165 52.710 56.090 21.120 1.00 0.00 H +ATOM 2540 CD1 LEU A 165 53.030 56.330 23.230 1.00 0.00 C +ATOM 2541 HD11 LEU A 165 52.540 55.390 23.480 1.00 0.00 H +ATOM 2542 HD12 LEU A 165 53.860 56.500 23.910 1.00 0.00 H +ATOM 2543 HD13 LEU A 165 52.310 57.150 23.320 1.00 0.00 H +ATOM 2544 CD2 LEU A 165 54.200 57.600 21.440 1.00 0.00 C +ATOM 2545 HD21 LEU A 165 54.860 57.900 22.250 1.00 0.00 H +ATOM 2546 HD22 LEU A 165 54.780 57.480 20.530 1.00 0.00 H +ATOM 2547 HD23 LEU A 165 53.430 58.360 21.290 1.00 0.00 H +ATOM 2548 C LEU A 165 52.780 53.410 21.300 1.00 0.00 C +ATOM 2549 O LEU A 165 51.710 53.360 21.890 1.00 0.00 O +ATOM 2550 N ARG A 166 52.870 53.140 19.990 1.00 0.00 N +ATOM 2551 H ARG A 166 53.760 53.210 19.530 1.00 0.00 H +ATOM 2552 CA ARG A 166 51.730 52.740 19.190 1.00 0.00 C +ATOM 2553 HA ARG A 166 51.060 53.590 19.090 1.00 0.00 H +ATOM 2554 CB ARG A 166 52.390 52.490 17.840 1.00 0.00 C +ATOM 2555 HB3 ARG A 166 52.880 53.380 17.520 1.00 0.00 H +ATOM 2556 HB2 ARG A 166 53.110 51.700 17.950 1.00 0.00 H +ATOM 2557 CG ARG A 166 51.370 52.080 16.780 1.00 0.00 C +ATOM 2558 HG3 ARG A 166 50.480 52.480 17.060 1.00 0.00 H +ATOM 2559 HG2 ARG A 166 51.690 52.450 15.890 1.00 0.00 H +ATOM 2560 CD ARG A 166 51.150 50.580 16.580 1.00 0.00 C +ATOM 2561 HD3 ARG A 166 51.130 50.110 17.530 1.00 0.00 H +ATOM 2562 HD2 ARG A 166 50.200 50.440 16.110 1.00 0.00 H +ATOM 2563 NE ARG A 166 52.170 49.940 15.760 1.00 0.00 N +ATOM 2564 HE ARG A 166 53.050 50.430 15.680 1.00 0.00 H +ATOM 2565 CZ ARG A 166 52.040 48.770 15.110 1.00 0.00 C +ATOM 2566 NH1 ARG A 166 50.890 48.100 15.210 1.00 0.00 N +ATOM 2567 HH11 ARG A 166 50.130 48.470 15.760 1.00 0.00 H +ATOM 2568 HH12 ARG A 166 50.770 47.220 14.730 1.00 0.00 H +ATOM 2569 NH2 ARG A 166 53.000 48.150 14.400 1.00 0.00 N +ATOM 2570 HH21 ARG A 166 53.920 48.570 14.330 1.00 0.00 H +ATOM 2571 HH22 ARG A 166 52.800 47.270 13.950 1.00 0.00 H +ATOM 2572 C ARG A 166 50.960 51.570 19.770 1.00 0.00 C +ATOM 2573 O ARG A 166 49.730 51.540 19.840 1.00 0.00 O +ATOM 2574 N LYS A 167 51.650 50.530 20.230 1.00 0.00 N +ATOM 2575 H LYS A 167 52.650 50.510 20.070 1.00 0.00 H +ATOM 2576 CA LYS A 167 51.110 49.400 20.960 1.00 0.00 C +ATOM 2577 HA LYS A 167 50.430 48.860 20.310 1.00 0.00 H +ATOM 2578 CB LYS A 167 52.240 48.470 21.380 1.00 0.00 C +ATOM 2579 HB3 LYS A 167 53.090 49.050 21.600 1.00 0.00 H +ATOM 2580 HB2 LYS A 167 51.930 47.920 22.230 1.00 0.00 H +ATOM 2581 CG LYS A 167 52.630 47.470 20.280 1.00 0.00 C +ATOM 2582 HG3 LYS A 167 51.750 46.820 19.990 1.00 0.00 H +ATOM 2583 HG2 LYS A 167 52.980 48.010 19.350 1.00 0.00 H +ATOM 2584 CD LYS A 167 53.750 46.640 20.900 1.00 0.00 C +ATOM 2585 HD3 LYS A 167 54.530 47.310 21.340 1.00 0.00 H +ATOM 2586 HD2 LYS A 167 53.350 45.980 21.700 1.00 0.00 H +ATOM 2587 CE LYS A 167 54.350 45.810 19.770 1.00 0.00 C +ATOM 2588 HE3 LYS A 167 53.580 45.190 19.350 1.00 0.00 H +ATOM 2589 HE2 LYS A 167 54.700 46.470 19.000 1.00 0.00 H +ATOM 2590 NZ LYS A 167 55.460 44.960 20.220 1.00 0.00 N +ATOM 2591 HZ1 LYS A 167 55.210 44.520 21.100 1.00 0.00 H +ATOM 2592 HZ2 LYS A 167 55.640 44.250 19.530 1.00 0.00 H +ATOM 2593 HZ3 LYS A 167 56.290 45.520 20.350 1.00 0.00 H +ATOM 2594 C LYS A 167 50.350 49.840 22.210 1.00 0.00 C +ATOM 2595 O LYS A 167 49.290 49.290 22.480 1.00 0.00 O +ATOM 2596 N LEU A 168 50.850 50.800 22.990 1.00 0.00 N +ATOM 2597 H LEU A 168 51.790 51.140 22.830 1.00 0.00 H +ATOM 2598 CA LEU A 168 50.110 51.390 24.090 1.00 0.00 C +ATOM 2599 HA LEU A 168 49.880 50.570 24.770 1.00 0.00 H +ATOM 2600 CB LEU A 168 50.940 52.380 24.890 1.00 0.00 C +ATOM 2601 HB3 LEU A 168 51.640 52.800 24.240 1.00 0.00 H +ATOM 2602 HB2 LEU A 168 50.300 53.110 25.260 1.00 0.00 H +ATOM 2603 CG LEU A 168 51.690 51.780 26.070 1.00 0.00 C +ATOM 2604 HG LEU A 168 52.260 50.910 25.730 1.00 0.00 H +ATOM 2605 CD1 LEU A 168 52.650 52.900 26.450 1.00 0.00 C +ATOM 2606 HD11 LEU A 168 53.190 52.630 27.360 1.00 0.00 H +ATOM 2607 HD12 LEU A 168 53.360 53.060 25.640 1.00 0.00 H +ATOM 2608 HD13 LEU A 168 52.080 53.820 26.620 1.00 0.00 H +ATOM 2609 CD2 LEU A 168 50.780 51.370 27.220 1.00 0.00 C +ATOM 2610 HD21 LEU A 168 50.360 52.260 27.690 1.00 0.00 H +ATOM 2611 HD22 LEU A 168 49.970 50.740 26.850 1.00 0.00 H +ATOM 2612 HD23 LEU A 168 51.350 50.810 27.960 1.00 0.00 H +ATOM 2613 C LEU A 168 48.760 51.970 23.670 1.00 0.00 C +ATOM 2614 O LEU A 168 47.740 51.610 24.240 1.00 0.00 O +ATOM 2615 N LEU A 169 48.750 52.860 22.670 1.00 0.00 N +ATOM 2616 H LEU A 169 49.560 52.980 22.080 1.00 0.00 H +ATOM 2617 CA LEU A 169 47.580 53.680 22.440 1.00 0.00 C +ATOM 2618 HA LEU A 169 47.180 53.990 23.400 1.00 0.00 H +ATOM 2619 CB LEU A 169 47.970 54.920 21.640 1.00 0.00 C +ATOM 2620 HB3 LEU A 169 48.360 54.610 20.720 1.00 0.00 H +ATOM 2621 HB2 LEU A 169 47.100 55.490 21.490 1.00 0.00 H +ATOM 2622 CG LEU A 169 49.000 55.800 22.330 1.00 0.00 C +ATOM 2623 HG LEU A 169 49.960 55.280 22.260 1.00 0.00 H +ATOM 2624 CD1 LEU A 169 49.190 57.150 21.640 1.00 0.00 C +ATOM 2625 HD11 LEU A 169 49.980 57.710 22.140 1.00 0.00 H +ATOM 2626 HD12 LEU A 169 49.460 56.990 20.590 1.00 0.00 H +ATOM 2627 HD13 LEU A 169 48.260 57.710 21.680 1.00 0.00 H +ATOM 2628 CD2 LEU A 169 48.730 56.010 23.820 1.00 0.00 C +ATOM 2629 HD21 LEU A 169 49.420 56.750 24.220 1.00 0.00 H +ATOM 2630 HD22 LEU A 169 47.710 56.360 23.960 1.00 0.00 H +ATOM 2631 HD23 LEU A 169 48.860 55.070 24.350 1.00 0.00 H +ATOM 2632 C LEU A 169 46.470 53.020 21.630 1.00 0.00 C +ATOM 2633 O LEU A 169 45.290 53.320 21.790 1.00 0.00 O +ATOM 2634 N THR A 170 46.730 52.090 20.710 1.00 0.00 N +ATOM 2635 H THR A 170 47.690 51.790 20.600 1.00 0.00 H +ATOM 2636 CA THR A 170 45.770 51.440 19.840 1.00 0.00 C +ATOM 2637 HA THR A 170 44.770 51.840 20.030 1.00 0.00 H +ATOM 2638 CB THR A 170 46.180 51.770 18.400 1.00 0.00 C +ATOM 2639 HB THR A 170 45.460 51.290 17.730 1.00 0.00 H +ATOM 2640 CG2 THR A 170 46.250 53.240 18.020 1.00 0.00 C +ATOM 2641 HG21 THR A 170 47.050 53.390 17.290 1.00 0.00 H +ATOM 2642 HG22 THR A 170 45.310 53.560 17.580 1.00 0.00 H +ATOM 2643 HG23 THR A 170 46.460 53.840 18.900 1.00 0.00 H +ATOM 2644 OG1 THR A 170 47.460 51.260 18.100 1.00 0.00 O +ATOM 2645 HG1 THR A 170 47.550 51.220 17.140 1.00 0.00 H +ATOM 2646 C THR A 170 45.770 49.930 20.000 1.00 0.00 C +ATOM 2647 O THR A 170 45.070 49.230 19.270 1.00 0.00 O +ATOM 2648 N GLY A 171 46.610 49.350 20.860 1.00 0.00 N +ATOM 2649 H GLY A 171 47.210 49.910 21.440 1.00 0.00 H +ATOM 2650 CA GLY A 171 46.690 47.900 20.990 1.00 0.00 C +ATOM 2651 HA3 GLY A 171 46.410 47.490 20.070 1.00 0.00 H +ATOM 2652 HA2 GLY A 171 47.670 47.660 21.210 1.00 0.00 H +ATOM 2653 C GLY A 171 45.800 47.290 22.060 1.00 0.00 C +ATOM 2654 O GLY A 171 45.390 48.030 22.950 1.00 0.00 O +ATOM 2655 N GLU A 172 45.390 46.030 21.950 1.00 0.00 N +ATOM 2656 H GLU A 172 45.750 45.460 21.190 1.00 0.00 H +ATOM 2657 CA GLU A 172 44.450 45.420 22.860 1.00 0.00 C +ATOM 2658 HA GLU A 172 43.520 46.000 22.850 1.00 0.00 H +ATOM 2659 CB GLU A 172 44.150 44.010 22.350 1.00 0.00 C +ATOM 2660 HB3 GLU A 172 45.090 43.460 22.220 1.00 0.00 H +ATOM 2661 HB2 GLU A 172 43.520 43.480 23.070 1.00 0.00 H +ATOM 2662 CG GLU A 172 43.430 44.130 21.010 1.00 0.00 C +ATOM 2663 HG3 GLU A 172 43.960 44.840 20.360 1.00 0.00 H +ATOM 2664 HG2 GLU A 172 43.430 43.150 20.510 1.00 0.00 H +ATOM 2665 CD GLU A 172 41.990 44.590 21.210 1.00 0.00 C +ATOM 2666 OE1 GLU A 172 41.360 44.520 22.290 1.00 0.00 O +ATOM 2667 OE2 GLU A 172 41.340 44.970 20.220 1.00 0.00 O +ATOM 2668 C GLU A 172 44.940 45.320 24.300 1.00 0.00 C +ATOM 2669 O GLU A 172 44.180 45.050 25.220 1.00 0.00 O +ATOM 2670 N LEU A 173 46.230 45.530 24.590 1.00 0.00 N +ATOM 2671 H LEU A 173 46.820 45.720 23.790 1.00 0.00 H +ATOM 2672 CA LEU A 173 46.950 45.550 25.840 1.00 0.00 C +ATOM 2673 HA LEU A 173 47.090 44.510 26.130 1.00 0.00 H +ATOM 2674 CB LEU A 173 48.340 46.180 25.820 1.00 0.00 C +ATOM 2675 HB3 LEU A 173 48.230 47.170 25.600 1.00 0.00 H +ATOM 2676 HB2 LEU A 173 48.750 46.050 26.750 1.00 0.00 H +ATOM 2677 CG LEU A 173 49.330 45.590 24.810 1.00 0.00 C +ATOM 2678 HG LEU A 173 49.390 44.520 25.000 1.00 0.00 H +ATOM 2679 CD1 LEU A 173 49.030 45.790 23.330 1.00 0.00 C +ATOM 2680 HD11 LEU A 173 48.240 45.100 23.030 1.00 0.00 H +ATOM 2681 HD12 LEU A 173 48.710 46.810 23.160 1.00 0.00 H +ATOM 2682 HD13 LEU A 173 49.930 45.590 22.750 1.00 0.00 H +ATOM 2683 CD2 LEU A 173 50.700 46.190 25.110 1.00 0.00 C +ATOM 2684 HD21 LEU A 173 51.410 45.860 24.350 1.00 0.00 H +ATOM 2685 HD22 LEU A 173 50.630 47.280 25.090 1.00 0.00 H +ATOM 2686 HD23 LEU A 173 51.040 45.860 26.090 1.00 0.00 H +ATOM 2687 C LEU A 173 46.140 46.190 26.970 1.00 0.00 C +ATOM 2688 O LEU A 173 46.090 45.790 28.130 1.00 0.00 O +ATOM 2689 N LEU A 174 45.560 47.300 26.530 1.00 0.00 N +ATOM 2690 H LEU A 174 45.680 47.570 25.570 1.00 0.00 H +ATOM 2691 CA LEU A 174 44.730 48.170 27.350 1.00 0.00 C +ATOM 2692 HA LEU A 174 44.770 47.840 28.390 1.00 0.00 H +ATOM 2693 CB LEU A 174 45.430 49.520 27.230 1.00 0.00 C +ATOM 2694 HB3 LEU A 174 45.740 49.590 26.300 1.00 0.00 H +ATOM 2695 HB2 LEU A 174 44.760 50.200 27.450 1.00 0.00 H +ATOM 2696 CG LEU A 174 46.650 49.840 28.100 1.00 0.00 C +ATOM 2697 HG LEU A 174 46.240 49.810 29.110 1.00 0.00 H +ATOM 2698 CD1 LEU A 174 47.830 48.880 28.180 1.00 0.00 C +ATOM 2699 HD11 LEU A 174 47.520 47.950 28.650 1.00 0.00 H +ATOM 2700 HD12 LEU A 174 48.200 48.680 27.170 1.00 0.00 H +ATOM 2701 HD13 LEU A 174 48.630 49.330 28.770 1.00 0.00 H +ATOM 2702 CD2 LEU A 174 46.940 51.320 27.890 1.00 0.00 C +ATOM 2703 HD21 LEU A 174 46.020 51.900 28.040 1.00 0.00 H +ATOM 2704 HD22 LEU A 174 47.700 51.650 28.600 1.00 0.00 H +ATOM 2705 HD23 LEU A 174 47.300 51.480 26.870 1.00 0.00 H +ATOM 2706 C LEU A 174 43.290 48.230 26.880 1.00 0.00 C +ATOM 2707 O LEU A 174 43.070 48.200 25.670 1.00 0.00 O +ATOM 2708 N THR A 175 42.300 48.340 27.780 1.00 0.00 N +ATOM 2709 H THR A 175 42.530 48.240 28.750 1.00 0.00 H +ATOM 2710 CA THR A 175 40.900 48.590 27.500 1.00 0.00 C +ATOM 2711 HA THR A 175 40.590 47.790 26.810 1.00 0.00 H +ATOM 2712 CB THR A 175 40.080 48.370 28.770 1.00 0.00 C +ATOM 2713 HB THR A 175 39.030 48.520 28.520 1.00 0.00 H +ATOM 2714 CG2 THR A 175 40.240 46.980 29.360 1.00 0.00 C +ATOM 2715 HG21 THR A 175 39.350 46.730 29.950 1.00 0.00 H +ATOM 2716 HG22 THR A 175 40.350 46.250 28.560 1.00 0.00 H +ATOM 2717 HG23 THR A 175 41.120 46.950 30.000 1.00 0.00 H +ATOM 2718 OG1 THR A 175 40.430 49.330 29.740 1.00 0.00 O +ATOM 2719 HG1 THR A 175 41.090 48.950 30.320 1.00 0.00 H +ATOM 2720 C THR A 175 40.600 49.890 26.770 1.00 0.00 C +ATOM 2721 O THR A 175 41.540 50.680 26.690 1.00 0.00 O +ATOM 2722 N LEU A 176 39.420 50.230 26.250 1.00 0.00 N +ATOM 2723 H LEU A 176 38.700 49.530 26.220 1.00 0.00 H +ATOM 2724 CA LEU A 176 39.060 51.530 25.720 1.00 0.00 C +ATOM 2725 HA LEU A 176 39.740 51.730 24.890 1.00 0.00 H +ATOM 2726 CB LEU A 176 37.650 51.490 25.120 1.00 0.00 C +ATOM 2727 HB3 LEU A 176 37.630 50.700 24.510 1.00 0.00 H +ATOM 2728 HB2 LEU A 176 37.020 51.390 25.890 1.00 0.00 H +ATOM 2729 CG LEU A 176 37.170 52.690 24.310 1.00 0.00 C +ATOM 2730 HG LEU A 176 36.280 52.350 23.780 1.00 0.00 H +ATOM 2731 CD1 LEU A 176 36.690 53.820 25.210 1.00 0.00 C +ATOM 2732 HD11 LEU A 176 36.450 53.420 26.200 1.00 0.00 H +ATOM 2733 HD12 LEU A 176 37.480 54.570 25.310 1.00 0.00 H +ATOM 2734 HD13 LEU A 176 35.810 54.290 24.780 1.00 0.00 H +ATOM 2735 CD2 LEU A 176 38.050 53.320 23.230 1.00 0.00 C +ATOM 2736 HD21 LEU A 176 38.400 52.540 22.550 1.00 0.00 H +ATOM 2737 HD22 LEU A 176 37.480 54.060 22.680 1.00 0.00 H +ATOM 2738 HD23 LEU A 176 38.910 53.800 23.700 1.00 0.00 H +ATOM 2739 C LEU A 176 39.290 52.630 26.750 1.00 0.00 C +ATOM 2740 O LEU A 176 40.020 53.580 26.500 1.00 0.00 O +ATOM 2741 N ALA A 177 38.550 52.480 27.850 1.00 0.00 N +ATOM 2742 H ALA A 177 37.920 51.700 27.970 1.00 0.00 H +ATOM 2743 CA ALA A 177 38.680 53.480 28.900 1.00 0.00 C +ATOM 2744 HA ALA A 177 38.360 54.410 28.450 1.00 0.00 H +ATOM 2745 CB ALA A 177 37.610 53.140 29.950 1.00 0.00 C +ATOM 2746 HB1 ALA A 177 37.780 53.750 30.840 1.00 0.00 H +ATOM 2747 HB2 ALA A 177 36.630 53.360 29.540 1.00 0.00 H +ATOM 2748 HB3 ALA A 177 37.680 52.090 30.210 1.00 0.00 H +ATOM 2749 C ALA A 177 40.050 53.760 29.500 1.00 0.00 C +ATOM 2750 O ALA A 177 40.390 54.840 29.960 1.00 0.00 O +ATOM 2751 N SER A 178 40.920 52.750 29.410 1.00 0.00 N +ATOM 2752 H SER A 178 40.660 51.880 28.960 1.00 0.00 H +ATOM 2753 CA SER A 178 42.250 52.890 29.960 1.00 0.00 C +ATOM 2754 HA SER A 178 42.200 53.600 30.790 1.00 0.00 H +ATOM 2755 CB SER A 178 42.650 51.530 30.520 1.00 0.00 C +ATOM 2756 HB3 SER A 178 43.500 51.640 31.160 1.00 0.00 H +ATOM 2757 HB2 SER A 178 41.820 51.120 31.080 1.00 0.00 H +ATOM 2758 OG SER A 178 42.970 50.640 29.470 1.00 0.00 O +ATOM 2759 HG SER A 178 43.070 49.760 29.840 1.00 0.00 H +ATOM 2760 C SER A 178 43.200 53.450 28.910 1.00 0.00 C +ATOM 2761 O SER A 178 44.010 54.310 29.230 1.00 0.00 O +ATOM 2762 N ARG A 179 43.070 53.100 27.620 1.00 0.00 N +ATOM 2763 H ARG A 179 42.460 52.350 27.340 1.00 0.00 H +ATOM 2764 CA ARG A 179 43.830 53.820 26.620 1.00 0.00 C +ATOM 2765 HA ARG A 179 44.890 53.740 26.830 1.00 0.00 H +ATOM 2766 CB ARG A 179 43.530 53.270 25.220 1.00 0.00 C +ATOM 2767 HB3 ARG A 179 42.490 53.260 25.090 1.00 0.00 H +ATOM 2768 HB2 ARG A 179 44.000 53.900 24.520 1.00 0.00 H +ATOM 2769 CG ARG A 179 44.050 51.850 25.000 1.00 0.00 C +ATOM 2770 HG3 ARG A 179 45.110 51.860 25.110 1.00 0.00 H +ATOM 2771 HG2 ARG A 179 43.610 51.220 25.730 1.00 0.00 H +ATOM 2772 CD ARG A 179 43.710 51.310 23.620 1.00 0.00 C +ATOM 2773 HD3 ARG A 179 43.230 52.090 23.020 1.00 0.00 H +ATOM 2774 HD2 ARG A 179 44.640 51.020 23.090 1.00 0.00 H +ATOM 2775 NE ARG A 179 42.830 50.150 23.730 1.00 0.00 N +ATOM 2776 HE ARG A 179 42.810 49.700 24.640 1.00 0.00 H +ATOM 2777 CZ ARG A 179 42.040 49.630 22.780 1.00 0.00 C +ATOM 2778 NH1 ARG A 179 41.970 50.150 21.550 1.00 0.00 N +ATOM 2779 HH11 ARG A 179 42.510 50.970 21.310 1.00 0.00 H +ATOM 2780 HH12 ARG A 179 41.360 49.730 20.850 1.00 0.00 H +ATOM 2781 NH2 ARG A 179 41.390 48.500 23.080 1.00 0.00 N +ATOM 2782 HH21 ARG A 179 41.510 48.080 24.000 1.00 0.00 H +ATOM 2783 HH22 ARG A 179 40.790 48.060 22.400 1.00 0.00 H +ATOM 2784 C ARG A 179 43.410 55.280 26.640 1.00 0.00 C +ATOM 2785 O ARG A 179 44.270 56.140 26.480 1.00 0.00 O +ATOM 2786 N GLN A 180 42.140 55.620 26.890 1.00 0.00 N +ATOM 2787 H GLN A 180 41.430 54.910 26.930 1.00 0.00 H +ATOM 2788 CA GLN A 180 41.740 57.000 27.100 1.00 0.00 C +ATOM 2789 HA GLN A 180 41.990 57.530 26.180 1.00 0.00 H +ATOM 2790 CB GLN A 180 40.220 57.040 27.220 1.00 0.00 C +ATOM 2791 HB3 GLN A 180 39.770 56.540 26.350 1.00 0.00 H +ATOM 2792 HB2 GLN A 180 39.900 56.530 28.130 1.00 0.00 H +ATOM 2793 CG GLN A 180 39.770 58.500 27.260 1.00 0.00 C +ATOM 2794 HG3 GLN A 180 38.730 58.540 27.550 1.00 0.00 H +ATOM 2795 HG2 GLN A 180 40.350 59.030 28.000 1.00 0.00 H +ATOM 2796 CD GLN A 180 39.940 59.190 25.910 1.00 0.00 C +ATOM 2797 OE1 GLN A 180 39.620 58.780 24.800 1.00 0.00 O +ATOM 2798 NE2 GLN A 180 40.410 60.440 25.920 1.00 0.00 N +ATOM 2799 HE21 GLN A 180 40.640 60.880 26.800 1.00 0.00 H +ATOM 2800 HE22 GLN A 180 40.540 60.930 25.050 1.00 0.00 H +ATOM 2801 C GLN A 180 42.420 57.770 28.220 1.00 0.00 C +ATOM 2802 O GLN A 180 42.840 58.900 27.960 1.00 0.00 O +ATOM 2803 N GLN A 181 42.620 57.250 29.430 1.00 0.00 N +ATOM 2804 H GLN A 181 42.130 56.400 29.670 1.00 0.00 H +ATOM 2805 CA GLN A 181 43.500 57.790 30.440 1.00 0.00 C +ATOM 2806 HA GLN A 181 43.070 58.690 30.870 1.00 0.00 H +ATOM 2807 CB GLN A 181 43.650 56.720 31.520 1.00 0.00 C +ATOM 2808 HB3 GLN A 181 42.700 56.190 31.650 1.00 0.00 H +ATOM 2809 HB2 GLN A 181 44.430 56.000 31.220 1.00 0.00 H +ATOM 2810 CG GLN A 181 44.050 57.400 32.820 1.00 0.00 C +ATOM 2811 HG3 GLN A 181 44.170 56.700 33.450 1.00 0.00 H +ATOM 2812 HG2 GLN A 181 44.870 57.840 32.640 1.00 0.00 H +ATOM 2813 CD GLN A 181 43.190 58.440 33.540 1.00 0.00 C +ATOM 2814 OE1 GLN A 181 43.590 59.600 33.580 1.00 0.00 O +ATOM 2815 NE2 GLN A 181 42.000 58.130 34.060 1.00 0.00 N +ATOM 2816 HE21 GLN A 181 41.650 57.190 33.990 1.00 0.00 H +ATOM 2817 HE22 GLN A 181 41.460 58.840 34.530 1.00 0.00 H +ATOM 2818 C GLN A 181 44.880 58.100 29.880 1.00 0.00 C +ATOM 2819 O GLN A 181 45.370 59.140 30.320 1.00 0.00 O +ATOM 2820 N LEU A 182 45.530 57.240 29.090 1.00 0.00 N +ATOM 2821 H LEU A 182 45.030 56.410 28.810 1.00 0.00 H +ATOM 2822 CA LEU A 182 46.880 57.340 28.570 1.00 0.00 C +ATOM 2823 HA LEU A 182 47.540 57.450 29.430 1.00 0.00 H +ATOM 2824 CB LEU A 182 47.290 56.070 27.840 1.00 0.00 C +ATOM 2825 HB3 LEU A 182 46.450 55.430 27.790 1.00 0.00 H +ATOM 2826 HB2 LEU A 182 47.610 56.330 26.870 1.00 0.00 H +ATOM 2827 CG LEU A 182 48.420 55.320 28.530 1.00 0.00 C +ATOM 2828 HG LEU A 182 48.720 54.490 27.880 1.00 0.00 H +ATOM 2829 CD1 LEU A 182 49.670 56.170 28.790 1.00 0.00 C +ATOM 2830 HD11 LEU A 182 49.940 56.700 27.890 1.00 0.00 H +ATOM 2831 HD12 LEU A 182 49.460 56.880 29.590 1.00 0.00 H +ATOM 2832 HD13 LEU A 182 50.490 55.520 29.100 1.00 0.00 H +ATOM 2833 CD2 LEU A 182 47.870 54.720 29.820 1.00 0.00 C +ATOM 2834 HD21 LEU A 182 47.630 55.520 30.520 1.00 0.00 H +ATOM 2835 HD22 LEU A 182 46.970 54.150 29.600 1.00 0.00 H +ATOM 2836 HD23 LEU A 182 48.620 54.060 30.270 1.00 0.00 H +ATOM 2837 C LEU A 182 46.990 58.630 27.760 1.00 0.00 C +ATOM 2838 O LEU A 182 47.920 59.400 27.980 1.00 0.00 O +ATOM 2839 N ILE A 183 46.100 58.790 26.780 1.00 0.00 N +ATOM 2840 H ILE A 183 45.380 58.090 26.660 1.00 0.00 H +ATOM 2841 CA ILE A 183 46.080 59.890 25.840 1.00 0.00 C +ATOM 2842 HA ILE A 183 47.120 60.060 25.560 1.00 0.00 H +ATOM 2843 CB ILE A 183 45.340 59.630 24.530 1.00 0.00 C +ATOM 2844 HB ILE A 183 45.420 60.560 23.970 1.00 0.00 H +ATOM 2845 CG2 ILE A 183 46.090 58.590 23.700 1.00 0.00 C +ATOM 2846 HG21 ILE A 183 47.110 58.920 23.540 1.00 0.00 H +ATOM 2847 HG22 ILE A 183 46.080 57.630 24.220 1.00 0.00 H +ATOM 2848 HG23 ILE A 183 45.590 58.480 22.730 1.00 0.00 H +ATOM 2849 CG1 ILE A 183 43.850 59.330 24.610 1.00 0.00 C +ATOM 2850 HG13 ILE A 183 43.720 58.370 25.040 1.00 0.00 H +ATOM 2851 HG12 ILE A 183 43.380 60.070 25.210 1.00 0.00 H +ATOM 2852 CD1 ILE A 183 43.180 59.330 23.240 1.00 0.00 C +ATOM 2853 HD11 ILE A 183 43.510 58.460 22.670 1.00 0.00 H +ATOM 2854 HD12 ILE A 183 42.100 59.290 23.360 1.00 0.00 H +ATOM 2855 HD13 ILE A 183 43.450 60.240 22.700 1.00 0.00 H +ATOM 2856 C ILE A 183 45.620 61.180 26.510 1.00 0.00 C +ATOM 2857 O ILE A 183 46.280 62.190 26.250 1.00 0.00 O +ATOM 2858 N ASP A 184 44.700 61.180 27.470 1.00 0.00 N +ATOM 2859 H ASP A 184 44.190 60.330 27.660 1.00 0.00 H +ATOM 2860 CA ASP A 184 44.370 62.340 28.270 1.00 0.00 C +ATOM 2861 HA ASP A 184 44.020 63.120 27.590 1.00 0.00 H +ATOM 2862 CB ASP A 184 43.230 62.030 29.240 1.00 0.00 C +ATOM 2863 HB3 ASP A 184 43.380 61.020 29.730 1.00 0.00 H +ATOM 2864 HB2 ASP A 184 43.200 62.790 30.090 1.00 0.00 H +ATOM 2865 CG ASP A 184 41.960 62.070 28.420 1.00 0.00 C +ATOM 2866 OD1 ASP A 184 41.700 63.000 27.620 1.00 0.00 O +ATOM 2867 OD2 ASP A 184 41.100 61.190 28.650 1.00 0.00 O +ATOM 2868 C ASP A 184 45.620 62.870 28.950 1.00 0.00 C +ATOM 2869 O ASP A 184 45.890 64.070 29.060 1.00 0.00 O +ATOM 2870 N TRP A 185 46.380 61.950 29.550 1.00 0.00 N +ATOM 2871 H TRP A 185 46.180 60.970 29.400 1.00 0.00 H +ATOM 2872 CA TRP A 185 47.490 62.270 30.420 1.00 0.00 C +ATOM 2873 HA TRP A 185 47.120 62.920 31.220 1.00 0.00 H +ATOM 2874 CB TRP A 185 48.110 61.030 31.060 1.00 0.00 C +ATOM 2875 HB3 TRP A 185 48.020 60.170 30.370 1.00 0.00 H +ATOM 2876 HB2 TRP A 185 49.210 61.150 31.120 1.00 0.00 H +ATOM 2877 CG TRP A 185 47.560 60.670 32.400 1.00 0.00 C +ATOM 2878 CD1 TRP A 185 47.140 61.540 33.360 1.00 0.00 C +ATOM 2879 HD1 TRP A 185 47.170 62.610 33.280 1.00 0.00 H +ATOM 2880 NE1 TRP A 185 46.670 60.810 34.440 1.00 0.00 N +ATOM 2881 HE1 TRP A 185 46.200 61.240 35.220 1.00 0.00 H +ATOM 2882 CE2 TRP A 185 46.950 59.470 34.290 1.00 0.00 C +ATOM 2883 CZ2 TRP A 185 46.720 58.360 35.100 1.00 0.00 C +ATOM 2884 HZ2 TRP A 185 46.210 58.500 36.040 1.00 0.00 H +ATOM 2885 CH2 TRP A 185 47.130 57.070 34.740 1.00 0.00 C +ATOM 2886 HH2 TRP A 185 47.050 56.230 35.420 1.00 0.00 H +ATOM 2887 CZ3 TRP A 185 47.660 56.940 33.450 1.00 0.00 C +ATOM 2888 HZ3 TRP A 185 47.900 55.950 33.090 1.00 0.00 H +ATOM 2889 CE3 TRP A 185 47.880 58.040 32.620 1.00 0.00 C +ATOM 2890 HE3 TRP A 185 48.350 57.880 31.660 1.00 0.00 H +ATOM 2891 CD2 TRP A 185 47.530 59.340 33.000 1.00 0.00 C +ATOM 2892 C TRP A 185 48.600 62.990 29.680 1.00 0.00 C +ATOM 2893 O TRP A 185 48.990 64.090 30.070 1.00 0.00 O +ATOM 2894 N MET A 186 49.040 62.440 28.550 1.00 0.00 N +ATOM 2895 H MET A 186 48.650 61.550 28.290 1.00 0.00 H +ATOM 2896 CA MET A 186 50.030 62.960 27.630 1.00 0.00 C +ATOM 2897 HA MET A 186 50.900 63.270 28.210 1.00 0.00 H +ATOM 2898 CB MET A 186 50.490 61.870 26.670 1.00 0.00 C +ATOM 2899 HB3 MET A 186 49.640 61.300 26.340 1.00 0.00 H +ATOM 2900 HB2 MET A 186 50.970 62.330 25.810 1.00 0.00 H +ATOM 2901 CG MET A 186 51.490 60.940 27.360 1.00 0.00 C +ATOM 2902 HG3 MET A 186 52.390 61.490 27.570 1.00 0.00 H +ATOM 2903 HG2 MET A 186 51.110 60.680 28.330 1.00 0.00 H +ATOM 2904 SD MET A 186 51.910 59.430 26.460 1.00 0.00 S +ATOM 2905 CE MET A 186 53.080 60.210 25.320 1.00 0.00 C +ATOM 2906 HE1 MET A 186 53.950 60.570 25.880 1.00 0.00 H +ATOM 2907 HE2 MET A 186 53.410 59.490 24.580 1.00 0.00 H +ATOM 2908 HE3 MET A 186 52.600 61.060 24.830 1.00 0.00 H +ATOM 2909 C MET A 186 49.520 64.190 26.880 1.00 0.00 C +ATOM 2910 O MET A 186 50.380 65.000 26.570 1.00 0.00 O +ATOM 2911 N GLU A 187 48.210 64.360 26.680 1.00 0.00 N +ATOM 2912 H GLU A 187 47.520 63.650 26.910 1.00 0.00 H +ATOM 2913 CA GLU A 187 47.790 65.620 26.100 1.00 0.00 C +ATOM 2914 HA GLU A 187 48.410 65.810 25.220 1.00 0.00 H +ATOM 2915 CB GLU A 187 46.340 65.500 25.650 1.00 0.00 C +ATOM 2916 HB3 GLU A 187 46.290 64.800 24.850 1.00 0.00 H +ATOM 2917 HB2 GLU A 187 45.760 65.150 26.470 1.00 0.00 H +ATOM 2918 CG GLU A 187 45.770 66.830 25.180 1.00 0.00 C +ATOM 2919 HG3 GLU A 187 45.490 67.420 26.040 1.00 0.00 H +ATOM 2920 HG2 GLU A 187 46.540 67.380 24.650 1.00 0.00 H +ATOM 2921 CD GLU A 187 44.560 66.650 24.280 1.00 0.00 C +ATOM 2922 OE1 GLU A 187 43.680 65.850 24.650 1.00 0.00 O +ATOM 2923 OE2 GLU A 187 44.380 67.410 23.300 1.00 0.00 O +ATOM 2924 C GLU A 187 48.020 66.760 27.090 1.00 0.00 C +ATOM 2925 O GLU A 187 48.330 67.880 26.690 1.00 0.00 O +ATOM 2926 N ALA A 188 47.960 66.420 28.380 1.00 0.00 N +ATOM 2927 H ALA A 188 47.850 65.460 28.650 1.00 0.00 H +ATOM 2928 CA ALA A 188 48.060 67.440 29.410 1.00 0.00 C +ATOM 2929 HA ALA A 188 47.590 68.330 28.990 1.00 0.00 H +ATOM 2930 CB ALA A 188 47.160 67.000 30.560 1.00 0.00 C +ATOM 2931 HB1 ALA A 188 47.500 66.050 30.950 1.00 0.00 H +ATOM 2932 HB2 ALA A 188 47.180 67.750 31.340 1.00 0.00 H +ATOM 2933 HB3 ALA A 188 46.130 66.890 30.190 1.00 0.00 H +ATOM 2934 C ALA A 188 49.460 67.860 29.820 1.00 0.00 C +ATOM 2935 O ALA A 188 49.630 68.450 30.890 1.00 0.00 O +ATOM 2936 N ASP A 189 50.500 67.490 29.080 1.00 0.00 N +ATOM 2937 H ASP A 189 50.310 67.020 28.200 1.00 0.00 H +ATOM 2938 CA ASP A 189 51.900 67.690 29.390 1.00 0.00 C +ATOM 2939 HA ASP A 189 52.120 67.160 30.320 1.00 0.00 H +ATOM 2940 CB ASP A 189 52.820 67.130 28.310 1.00 0.00 C +ATOM 2941 HB3 ASP A 189 52.550 66.130 28.150 1.00 0.00 H +ATOM 2942 HB2 ASP A 189 52.650 67.670 27.440 1.00 0.00 H +ATOM 2943 CG ASP A 189 54.310 67.170 28.600 1.00 0.00 C +ATOM 2944 OD1 ASP A 189 54.760 68.260 29.010 1.00 0.00 O +ATOM 2945 OD2 ASP A 189 55.040 66.160 28.510 1.00 0.00 O +ATOM 2946 C ASP A 189 52.140 69.170 29.640 1.00 0.00 C +ATOM 2947 O ASP A 189 51.840 70.050 28.830 1.00 0.00 O +ATOM 2948 N LYS A 190 52.710 69.540 30.780 1.00 0.00 N +ATOM 2949 H LYS A 190 52.980 68.820 31.430 1.00 0.00 H +ATOM 2950 CA LYS A 190 52.990 70.900 31.220 1.00 0.00 C +ATOM 2951 HA LYS A 190 52.410 71.550 30.570 1.00 0.00 H +ATOM 2952 CB LYS A 190 52.530 71.200 32.640 1.00 0.00 C +ATOM 2953 HB3 LYS A 190 53.110 70.620 33.300 1.00 0.00 H +ATOM 2954 HB2 LYS A 190 52.670 72.230 32.820 1.00 0.00 H +ATOM 2955 CG LYS A 190 51.060 70.870 32.880 1.00 0.00 C +ATOM 2956 HG3 LYS A 190 50.900 69.820 32.700 1.00 0.00 H +ATOM 2957 HG2 LYS A 190 50.810 71.110 33.900 1.00 0.00 H +ATOM 2958 CD LYS A 190 50.160 71.690 31.950 1.00 0.00 C +ATOM 2959 HD3 LYS A 190 50.240 72.760 32.200 1.00 0.00 H +ATOM 2960 HD2 LYS A 190 50.470 71.540 30.910 1.00 0.00 H +ATOM 2961 CE LYS A 190 48.720 71.210 32.140 1.00 0.00 C +ATOM 2962 HE3 LYS A 190 48.740 70.190 32.400 1.00 0.00 H +ATOM 2963 HE2 LYS A 190 48.290 71.750 32.940 1.00 0.00 H +ATOM 2964 NZ LYS A 190 47.870 71.370 30.950 1.00 0.00 N +ATOM 2965 HZ1 LYS A 190 47.040 70.800 31.050 1.00 0.00 H +ATOM 2966 HZ2 LYS A 190 47.590 72.340 30.870 1.00 0.00 H +ATOM 2967 HZ3 LYS A 190 48.380 71.090 30.130 1.00 0.00 H +ATOM 2968 C LYS A 190 54.450 71.300 31.020 1.00 0.00 C +ATOM 2969 O LYS A 190 54.650 72.440 31.440 1.00 0.00 O +ATOM 2970 N VAL A 191 55.360 70.490 30.480 1.00 0.00 N +ATOM 2971 H VAL A 191 55.090 69.550 30.220 1.00 0.00 H +ATOM 2972 CA VAL A 191 56.740 70.870 30.250 1.00 0.00 C +ATOM 2973 HA VAL A 191 56.900 71.890 30.620 1.00 0.00 H +ATOM 2974 CB VAL A 191 57.680 69.910 30.960 1.00 0.00 C +ATOM 2975 HB VAL A 191 58.710 70.150 30.690 1.00 0.00 H +ATOM 2976 CG1 VAL A 191 57.480 70.210 32.440 1.00 0.00 C +ATOM 2977 HG11 VAL A 191 57.610 71.270 32.620 1.00 0.00 H +ATOM 2978 HG12 VAL A 191 56.470 69.920 32.740 1.00 0.00 H +ATOM 2979 HG13 VAL A 191 58.200 69.640 33.030 1.00 0.00 H +ATOM 2980 CG2 VAL A 191 57.470 68.400 30.830 1.00 0.00 C +ATOM 2981 HG21 VAL A 191 56.460 68.150 31.140 1.00 0.00 H +ATOM 2982 HG22 VAL A 191 57.620 68.100 29.790 1.00 0.00 H +ATOM 2983 HG23 VAL A 191 58.190 67.880 31.470 1.00 0.00 H +ATOM 2984 C VAL A 191 57.230 70.760 28.820 1.00 0.00 C +ATOM 2985 O VAL A 191 58.230 71.370 28.450 1.00 0.00 O +ATOM 2986 N ALA A 192 56.550 70.050 27.920 1.00 0.00 N +ATOM 2987 H ALA A 192 55.690 69.600 28.210 1.00 0.00 H +ATOM 2988 CA ALA A 192 56.920 69.860 26.530 1.00 0.00 C +ATOM 2989 HA ALA A 192 57.990 69.620 26.510 1.00 0.00 H +ATOM 2990 CB ALA A 192 56.170 68.620 26.060 1.00 0.00 C +ATOM 2991 HB1 ALA A 192 56.500 67.760 26.640 1.00 0.00 H +ATOM 2992 HB2 ALA A 192 55.100 68.760 26.210 1.00 0.00 H +ATOM 2993 HB3 ALA A 192 56.370 68.440 25.010 1.00 0.00 H +ATOM 2994 C ALA A 192 56.710 71.000 25.550 1.00 0.00 C +ATOM 2995 O ALA A 192 57.300 71.020 24.470 1.00 0.00 O +ATOM 2996 N GLY A 193 56.040 72.070 25.990 1.00 0.00 N +ATOM 2997 H GLY A 193 55.680 72.030 26.930 1.00 0.00 H +ATOM 2998 CA GLY A 193 55.760 73.310 25.290 1.00 0.00 C +ATOM 2999 HA3 GLY A 193 54.950 73.140 24.780 1.00 0.00 H +ATOM 3000 HA2 GLY A 193 55.630 73.970 25.970 1.00 0.00 H +ATOM 3001 C GLY A 193 56.750 73.920 24.310 1.00 0.00 C +ATOM 3002 O GLY A 193 56.280 74.200 23.210 1.00 0.00 O +ATOM 3003 N PRO A 194 58.010 74.080 24.720 1.00 0.00 N +ATOM 3004 CD PRO A 194 58.610 74.010 26.040 1.00 0.00 C +ATOM 3005 HD3 PRO A 194 57.830 74.140 26.890 1.00 0.00 H +ATOM 3006 HD2 PRO A 194 59.130 73.000 26.240 1.00 0.00 H +ATOM 3007 CG PRO A 194 59.590 75.170 25.970 1.00 0.00 C +ATOM 3008 HG3 PRO A 194 59.080 76.150 26.190 1.00 0.00 H +ATOM 3009 HG2 PRO A 194 60.420 75.040 26.720 1.00 0.00 H +ATOM 3010 CB PRO A 194 60.150 75.160 24.550 1.00 0.00 C +ATOM 3011 HB3 PRO A 194 60.610 76.190 24.220 1.00 0.00 H +ATOM 3012 HB2 PRO A 194 61.000 74.370 24.390 1.00 0.00 H +ATOM 3013 CA PRO A 194 58.860 74.810 23.810 1.00 0.00 C +ATOM 3014 HA PRO A 194 58.360 75.720 23.470 1.00 0.00 H +ATOM 3015 C PRO A 194 59.210 73.920 22.620 1.00 0.00 C +ATOM 3016 O PRO A 194 59.720 74.410 21.620 1.00 0.00 O +ATOM 3017 N LEU A 195 59.000 72.610 22.690 1.00 0.00 N +ATOM 3018 H LEU A 195 58.570 72.260 23.530 1.00 0.00 H +ATOM 3019 CA LEU A 195 59.310 71.590 21.710 1.00 0.00 C +ATOM 3020 HA LEU A 195 60.200 71.910 21.170 1.00 0.00 H +ATOM 3021 CB LEU A 195 59.640 70.270 22.400 1.00 0.00 C +ATOM 3022 HB3 LEU A 195 58.770 69.920 22.830 1.00 0.00 H +ATOM 3023 HB2 LEU A 195 59.970 69.610 21.670 1.00 0.00 H +ATOM 3024 CG LEU A 195 60.700 70.340 23.480 1.00 0.00 C +ATOM 3025 HG LEU A 195 60.370 70.940 24.330 1.00 0.00 H +ATOM 3026 CD1 LEU A 195 60.980 68.900 23.910 1.00 0.00 C +ATOM 3027 HD11 LEU A 195 60.080 68.470 24.360 1.00 0.00 H +ATOM 3028 HD12 LEU A 195 61.270 68.310 23.040 1.00 0.00 H +ATOM 3029 HD13 LEU A 195 61.790 68.890 24.650 1.00 0.00 H +ATOM 3030 CD2 LEU A 195 61.980 70.910 22.870 1.00 0.00 C +ATOM 3031 HD21 LEU A 195 62.160 70.440 21.900 1.00 0.00 H +ATOM 3032 HD22 LEU A 195 61.870 71.990 22.740 1.00 0.00 H +ATOM 3033 HD23 LEU A 195 62.820 70.710 23.530 1.00 0.00 H +ATOM 3034 C LEU A 195 58.180 71.470 20.690 1.00 0.00 C +ATOM 3035 O LEU A 195 57.730 72.470 20.140 1.00 0.00 O +ATOM 3036 N LEU A 196 57.700 70.280 20.310 1.00 0.00 N +ATOM 3037 H LEU A 196 57.990 69.470 20.830 1.00 0.00 H +ATOM 3038 CA LEU A 196 56.800 70.040 19.200 1.00 0.00 C +ATOM 3039 HA LEU A 196 57.350 70.290 18.290 1.00 0.00 H +ATOM 3040 CB LEU A 196 56.490 68.540 19.130 1.00 0.00 C +ATOM 3041 HB3 LEU A 196 56.970 68.030 19.950 1.00 0.00 H +ATOM 3042 HB2 LEU A 196 55.410 68.400 19.190 1.00 0.00 H +ATOM 3043 CG LEU A 196 57.000 67.970 17.810 1.00 0.00 C +ATOM 3044 HG LEU A 196 56.750 68.660 17.000 1.00 0.00 H +ATOM 3045 CD1 LEU A 196 58.520 67.880 17.920 1.00 0.00 C +ATOM 3046 HD11 LEU A 196 58.930 68.860 18.180 1.00 0.00 H +ATOM 3047 HD12 LEU A 196 58.790 67.150 18.680 1.00 0.00 H +ATOM 3048 HD13 LEU A 196 58.940 67.560 16.960 1.00 0.00 H +ATOM 3049 CD2 LEU A 196 56.480 66.580 17.450 1.00 0.00 C +ATOM 3050 HD21 LEU A 196 55.390 66.620 17.360 1.00 0.00 H +ATOM 3051 HD22 LEU A 196 56.910 66.260 16.510 1.00 0.00 H +ATOM 3052 HD23 LEU A 196 56.750 65.880 18.240 1.00 0.00 H +ATOM 3053 C LEU A 196 55.530 70.870 19.190 1.00 0.00 C +ATOM 3054 O LEU A 196 55.300 71.550 18.190 1.00 0.00 O +ATOM 3055 N ARG A 197 54.840 71.040 20.320 1.00 0.00 N +ATOM 3056 H ARG A 197 55.130 70.490 21.120 1.00 0.00 H +ATOM 3057 CA ARG A 197 53.730 71.930 20.600 1.00 0.00 C +ATOM 3058 HA ARG A 197 52.820 71.500 20.170 1.00 0.00 H +ATOM 3059 CB ARG A 197 53.570 72.010 22.110 1.00 0.00 C +ATOM 3060 HB3 ARG A 197 54.560 72.130 22.590 1.00 0.00 H +ATOM 3061 HB2 ARG A 197 52.940 72.890 22.380 1.00 0.00 H +ATOM 3062 CG ARG A 197 52.900 70.720 22.580 1.00 0.00 C +ATOM 3063 HG3 ARG A 197 51.940 70.660 22.130 1.00 0.00 H +ATOM 3064 HG2 ARG A 197 53.510 69.910 22.290 1.00 0.00 H +ATOM 3065 CD ARG A 197 52.730 70.670 24.100 1.00 0.00 C +ATOM 3066 HD3 ARG A 197 53.680 70.900 24.590 1.00 0.00 H +ATOM 3067 HD2 ARG A 197 52.010 71.440 24.410 1.00 0.00 H +ATOM 3068 NE ARG A 197 52.250 69.350 24.510 1.00 0.00 N +ATOM 3069 HE ARG A 197 52.970 68.650 24.360 1.00 0.00 H +ATOM 3070 CZ ARG A 197 51.120 68.850 25.020 1.00 0.00 C +ATOM 3071 NH1 ARG A 197 50.000 69.590 25.000 1.00 0.00 N +ATOM 3072 HH11 ARG A 197 50.020 70.520 24.600 1.00 0.00 H +ATOM 3073 HH12 ARG A 197 49.150 69.220 25.380 1.00 0.00 H +ATOM 3074 NH2 ARG A 197 51.080 67.590 25.460 1.00 0.00 N +ATOM 3075 HH21 ARG A 197 51.900 67.000 25.400 1.00 0.00 H +ATOM 3076 HH22 ARG A 197 50.220 67.210 25.840 1.00 0.00 H +ATOM 3077 C ARG A 197 53.900 73.350 20.080 1.00 0.00 C +ATOM 3078 O ARG A 197 52.910 73.980 19.730 1.00 0.00 O +ATOM 3079 N SER A 198 55.120 73.890 20.100 1.00 0.00 N +ATOM 3080 H SER A 198 55.900 73.370 20.480 1.00 0.00 H +ATOM 3081 CA SER A 198 55.390 75.220 19.590 1.00 0.00 C +ATOM 3082 HA SER A 198 54.620 75.870 20.000 1.00 0.00 H +ATOM 3083 CB SER A 198 56.730 75.830 20.000 1.00 0.00 C +ATOM 3084 HB3 SER A 198 56.740 76.890 19.740 1.00 0.00 H +ATOM 3085 HB2 SER A 198 56.870 75.720 21.080 1.00 0.00 H +ATOM 3086 OG SER A 198 57.770 75.170 19.320 1.00 0.00 O +ATOM 3087 HG SER A 198 57.910 74.310 19.730 1.00 0.00 H +ATOM 3088 C SER A 198 55.260 75.280 18.080 1.00 0.00 C +ATOM 3089 O SER A 198 54.960 76.340 17.520 1.00 0.00 O +ATOM 3090 N ALA A 199 55.530 74.220 17.320 1.00 0.00 N +ATOM 3091 H ALA A 199 55.810 73.370 17.780 1.00 0.00 H +ATOM 3092 CA ALA A 199 55.460 74.160 15.870 1.00 0.00 C +ATOM 3093 HA ALA A 199 55.710 75.140 15.470 1.00 0.00 H +ATOM 3094 CB ALA A 199 56.590 73.190 15.510 1.00 0.00 C +ATOM 3095 HB1 ALA A 199 57.430 73.350 16.180 1.00 0.00 H +ATOM 3096 HB2 ALA A 199 56.230 72.170 15.600 1.00 0.00 H +ATOM 3097 HB3 ALA A 199 56.910 73.370 14.480 1.00 0.00 H +ATOM 3098 C ALA A 199 54.090 73.760 15.340 1.00 0.00 C +ATOM 3099 O ALA A 199 53.870 74.070 14.170 1.00 0.00 O +ATOM 3100 N LEU A 200 53.270 73.140 16.190 1.00 0.00 N +ATOM 3101 H LEU A 200 53.540 72.980 17.150 1.00 0.00 H +ATOM 3102 CA LEU A 200 51.970 72.680 15.750 1.00 0.00 C +ATOM 3103 HA LEU A 200 52.110 72.050 14.870 1.00 0.00 H +ATOM 3104 CB LEU A 200 51.290 71.840 16.840 1.00 0.00 C +ATOM 3105 HB3 LEU A 200 51.720 72.110 17.710 1.00 0.00 H +ATOM 3106 HB2 LEU A 200 50.310 72.070 16.810 1.00 0.00 H +ATOM 3107 CG LEU A 200 51.400 70.320 16.730 1.00 0.00 C +ATOM 3108 HG LEU A 200 51.000 69.950 17.670 1.00 0.00 H +ATOM 3109 CD1 LEU A 200 50.600 69.590 15.650 1.00 0.00 C +ATOM 3110 HD11 LEU A 200 50.610 68.520 15.860 1.00 0.00 H +ATOM 3111 HD12 LEU A 200 49.580 69.950 15.660 1.00 0.00 H +ATOM 3112 HD13 LEU A 200 51.050 69.780 14.680 1.00 0.00 H +ATOM 3113 CD2 LEU A 200 52.860 69.880 16.720 1.00 0.00 C +ATOM 3114 HD21 LEU A 200 52.910 68.790 16.720 1.00 0.00 H +ATOM 3115 HD22 LEU A 200 53.360 70.260 15.830 1.00 0.00 H +ATOM 3116 HD23 LEU A 200 53.370 70.260 17.610 1.00 0.00 H +ATOM 3117 C LEU A 200 51.050 73.830 15.380 1.00 0.00 C +ATOM 3118 O LEU A 200 51.090 74.860 16.070 1.00 0.00 O +ATOM 3119 N PRO A 201 50.150 73.670 14.410 1.00 0.00 N +ATOM 3120 CD PRO A 201 50.130 72.740 13.300 1.00 0.00 C +ATOM 3121 HD3 PRO A 201 51.170 72.380 13.060 1.00 0.00 H +ATOM 3122 HD2 PRO A 201 49.500 71.840 13.540 1.00 0.00 H +ATOM 3123 CG PRO A 201 49.540 73.510 12.130 1.00 0.00 C +ATOM 3124 HG3 PRO A 201 50.330 74.120 11.560 1.00 0.00 H +ATOM 3125 HG2 PRO A 201 49.040 72.820 11.350 1.00 0.00 H +ATOM 3126 CB PRO A 201 48.520 74.410 12.830 1.00 0.00 C +ATOM 3127 HB3 PRO A 201 48.470 75.410 12.340 1.00 0.00 H +ATOM 3128 HB2 PRO A 201 47.490 73.950 12.780 1.00 0.00 H +ATOM 3129 CA PRO A 201 48.990 74.520 14.280 1.00 0.00 C +ATOM 3130 HA PRO A 201 49.310 75.550 14.440 1.00 0.00 H +ATOM 3131 C PRO A 201 47.880 74.230 15.280 1.00 0.00 C +ATOM 3132 O PRO A 201 47.830 73.140 15.840 1.00 0.00 O +ATOM 3133 N ALA A 202 46.900 75.130 15.390 1.00 0.00 N +ATOM 3134 H ALA A 202 47.000 76.030 14.940 1.00 0.00 H +ATOM 3135 CA ALA A 202 45.700 74.870 16.150 1.00 0.00 C +ATOM 3136 HA ALA A 202 45.950 74.350 17.080 1.00 0.00 H +ATOM 3137 CB ALA A 202 45.120 76.250 16.480 1.00 0.00 C +ATOM 3138 HB1 ALA A 202 45.130 76.870 15.580 1.00 0.00 H +ATOM 3139 HB2 ALA A 202 44.100 76.140 16.840 1.00 0.00 H +ATOM 3140 HB3 ALA A 202 45.730 76.720 17.250 1.00 0.00 H +ATOM 3141 C ALA A 202 44.750 74.020 15.330 1.00 0.00 C +ATOM 3142 O ALA A 202 44.770 73.950 14.100 1.00 0.00 O +ATOM 3143 N GLY A 203 43.860 73.310 16.020 1.00 0.00 N +ATOM 3144 H GLY A 203 43.840 73.470 17.020 1.00 0.00 H +ATOM 3145 CA GLY A 203 42.900 72.330 15.560 1.00 0.00 C +ATOM 3146 HA3 GLY A 203 42.010 72.390 16.170 1.00 0.00 H +ATOM 3147 HA2 GLY A 203 42.640 72.550 14.530 1.00 0.00 H +ATOM 3148 C GLY A 203 43.470 70.920 15.640 1.00 0.00 C +ATOM 3149 O GLY A 203 42.710 69.990 15.890 1.00 0.00 O +ATOM 3150 N TRP A 204 44.790 70.790 15.500 1.00 0.00 N +ATOM 3151 H TRP A 204 45.340 71.610 15.270 1.00 0.00 H +ATOM 3152 CA TRP A 204 45.500 69.540 15.650 1.00 0.00 C +ATOM 3153 HA TRP A 204 45.000 68.780 15.050 1.00 0.00 H +ATOM 3154 CB TRP A 204 46.960 69.640 15.200 1.00 0.00 C +ATOM 3155 HB3 TRP A 204 47.410 70.390 15.760 1.00 0.00 H +ATOM 3156 HB2 TRP A 204 47.450 68.780 15.500 1.00 0.00 H +ATOM 3157 CG TRP A 204 47.270 69.880 13.760 1.00 0.00 C +ATOM 3158 CD1 TRP A 204 46.620 70.780 12.980 1.00 0.00 C +ATOM 3159 HD1 TRP A 204 45.840 71.450 13.300 1.00 0.00 H +ATOM 3160 NE1 TRP A 204 47.140 70.660 11.710 1.00 0.00 N +ATOM 3161 HE1 TRP A 204 46.810 71.220 10.940 1.00 0.00 H +ATOM 3162 CE2 TRP A 204 48.140 69.710 11.630 1.00 0.00 C +ATOM 3163 CZ2 TRP A 204 48.900 69.190 10.580 1.00 0.00 C +ATOM 3164 HZ2 TRP A 204 48.840 69.670 9.610 1.00 0.00 H +ATOM 3165 CH2 TRP A 204 49.750 68.090 10.720 1.00 0.00 C +ATOM 3166 HH2 TRP A 204 50.340 67.710 9.900 1.00 0.00 H +ATOM 3167 CZ3 TRP A 204 49.800 67.510 12.000 1.00 0.00 C +ATOM 3168 HZ3 TRP A 204 50.460 66.680 12.180 1.00 0.00 H +ATOM 3169 CE3 TRP A 204 49.000 67.990 13.040 1.00 0.00 C +ATOM 3170 HE3 TRP A 204 49.090 67.520 14.010 1.00 0.00 H +ATOM 3171 CD2 TRP A 204 48.090 69.050 12.890 1.00 0.00 C +ATOM 3172 C TRP A 204 45.560 69.070 17.100 1.00 0.00 C +ATOM 3173 O TRP A 204 45.770 69.790 18.070 1.00 0.00 O +ATOM 3174 N PHE A 205 45.600 67.740 17.260 1.00 0.00 N +ATOM 3175 H PHE A 205 45.420 67.170 16.450 1.00 0.00 H +ATOM 3176 CA PHE A 205 45.870 67.010 18.490 1.00 0.00 C +ATOM 3177 HA PHE A 205 45.490 67.580 19.340 1.00 0.00 H +ATOM 3178 CB PHE A 205 45.140 65.680 18.390 1.00 0.00 C +ATOM 3179 HB3 PHE A 205 44.110 65.870 18.360 1.00 0.00 H +ATOM 3180 HB2 PHE A 205 45.370 65.240 17.470 1.00 0.00 H +ATOM 3181 CG PHE A 205 45.400 64.660 19.480 1.00 0.00 C +ATOM 3182 CD1 PHE A 205 46.540 63.860 19.390 1.00 0.00 C +ATOM 3183 HD1 PHE A 205 47.190 63.940 18.530 1.00 0.00 H +ATOM 3184 CE1 PHE A 205 46.850 62.940 20.400 1.00 0.00 C +ATOM 3185 HE1 PHE A 205 47.780 62.390 20.370 1.00 0.00 H +ATOM 3186 CZ PHE A 205 45.950 62.750 21.450 1.00 0.00 C +ATOM 3187 HZ PHE A 205 46.090 61.940 22.150 1.00 0.00 H +ATOM 3188 CE2 PHE A 205 44.860 63.620 21.580 1.00 0.00 C +ATOM 3189 HE2 PHE A 205 44.230 63.560 22.460 1.00 0.00 H +ATOM 3190 CD2 PHE A 205 44.560 64.570 20.590 1.00 0.00 C +ATOM 3191 HD2 PHE A 205 43.700 65.210 20.690 1.00 0.00 H +ATOM 3192 C PHE A 205 47.380 66.840 18.640 1.00 0.00 C +ATOM 3193 O PHE A 205 48.080 66.580 17.670 1.00 0.00 O +ATOM 3194 N ILE A 206 47.810 66.830 19.900 1.00 0.00 N +ATOM 3195 H ILE A 206 47.200 67.240 20.600 1.00 0.00 H +ATOM 3196 CA ILE A 206 49.050 66.300 20.420 1.00 0.00 C +ATOM 3197 HA ILE A 206 49.310 65.470 19.770 1.00 0.00 H +ATOM 3198 CB ILE A 206 50.200 67.300 20.280 1.00 0.00 C +ATOM 3199 HB ILE A 206 50.190 67.610 19.240 1.00 0.00 H +ATOM 3200 CG2 ILE A 206 50.080 68.580 21.100 1.00 0.00 C +ATOM 3201 HG21 ILE A 206 49.030 68.780 21.310 1.00 0.00 H +ATOM 3202 HG22 ILE A 206 50.630 68.460 22.040 1.00 0.00 H +ATOM 3203 HG23 ILE A 206 50.510 69.410 20.540 1.00 0.00 H +ATOM 3204 CG1 ILE A 206 51.550 66.620 20.500 1.00 0.00 C +ATOM 3205 HG13 ILE A 206 51.700 66.490 21.530 1.00 0.00 H +ATOM 3206 HG12 ILE A 206 51.530 65.680 20.010 1.00 0.00 H +ATOM 3207 CD1 ILE A 206 52.730 67.420 19.940 1.00 0.00 C +ATOM 3208 HD11 ILE A 206 52.720 68.420 20.380 1.00 0.00 H +ATOM 3209 HD12 ILE A 206 53.660 66.920 20.190 1.00 0.00 H +ATOM 3210 HD13 ILE A 206 52.630 67.500 18.860 1.00 0.00 H +ATOM 3211 C ILE A 206 48.890 65.690 21.810 1.00 0.00 C +ATOM 3212 O ILE A 206 48.440 66.290 22.780 1.00 0.00 O +ATOM 3213 N ALA A 207 49.430 64.480 21.970 1.00 0.00 N +ATOM 3214 H ALA A 207 49.580 63.890 21.160 1.00 0.00 H +ATOM 3215 CA ALA A 207 49.800 63.960 23.260 1.00 0.00 C +ATOM 3216 HA ALA A 207 49.670 64.740 24.010 1.00 0.00 H +ATOM 3217 CB ALA A 207 48.730 62.890 23.480 1.00 0.00 C +ATOM 3218 HB1 ALA A 207 47.740 63.340 23.400 1.00 0.00 H +ATOM 3219 HB2 ALA A 207 48.840 62.110 22.720 1.00 0.00 H +ATOM 3220 HB3 ALA A 207 48.850 62.440 24.470 1.00 0.00 H +ATOM 3221 C ALA A 207 51.270 63.560 23.220 1.00 0.00 C +ATOM 3222 O ALA A 207 51.800 62.840 22.370 1.00 0.00 O +ATOM 3223 N ASP A 208 52.020 64.110 24.180 1.00 0.00 N +ATOM 3224 H ASP A 208 51.560 64.630 24.920 1.00 0.00 H +ATOM 3225 CA ASP A 208 53.460 64.020 24.230 1.00 0.00 C +ATOM 3226 HA ASP A 208 53.730 63.100 23.710 1.00 0.00 H +ATOM 3227 CB ASP A 208 54.010 65.170 23.390 1.00 0.00 C +ATOM 3228 HB3 ASP A 208 54.940 64.930 23.180 1.00 0.00 H +ATOM 3229 HB2 ASP A 208 53.470 65.190 22.570 1.00 0.00 H +ATOM 3230 CG ASP A 208 54.040 66.590 23.920 1.00 0.00 C +ATOM 3231 OD1 ASP A 208 53.700 66.860 25.090 1.00 0.00 O +ATOM 3232 OD2 ASP A 208 54.520 67.440 23.130 1.00 0.00 O +ATOM 3233 C ASP A 208 54.030 63.890 25.640 1.00 0.00 C +ATOM 3234 O ASP A 208 53.370 63.920 26.680 1.00 0.00 O +ATOM 3235 N LYS A 209 55.330 63.620 25.610 1.00 0.00 N +ATOM 3236 H LYS A 209 55.780 63.440 24.720 1.00 0.00 H +ATOM 3237 CA LYS A 209 56.180 63.570 26.780 1.00 0.00 C +ATOM 3238 HA LYS A 209 55.860 64.360 27.460 1.00 0.00 H +ATOM 3239 CB LYS A 209 56.140 62.260 27.570 1.00 0.00 C +ATOM 3240 HB3 LYS A 209 55.170 62.100 27.830 1.00 0.00 H +ATOM 3241 HB2 LYS A 209 56.490 61.530 26.950 1.00 0.00 H +ATOM 3242 CG LYS A 209 56.980 62.200 28.840 1.00 0.00 C +ATOM 3243 HG3 LYS A 209 56.960 61.200 29.210 1.00 0.00 H +ATOM 3244 HG2 LYS A 209 57.980 62.490 28.610 1.00 0.00 H +ATOM 3245 CD LYS A 209 56.430 63.130 29.920 1.00 0.00 C +ATOM 3246 HD3 LYS A 209 55.500 63.500 29.600 1.00 0.00 H +ATOM 3247 HD2 LYS A 209 56.320 62.570 30.810 1.00 0.00 H +ATOM 3248 CE LYS A 209 57.340 64.320 30.210 1.00 0.00 C +ATOM 3249 HE3 LYS A 209 58.070 64.030 30.940 1.00 0.00 H +ATOM 3250 HE2 LYS A 209 57.850 64.590 29.310 1.00 0.00 H +ATOM 3251 NZ LYS A 209 56.610 65.490 30.720 1.00 0.00 N +ATOM 3252 HZ1 LYS A 209 55.750 65.190 31.150 1.00 0.00 H +ATOM 3253 HZ2 LYS A 209 57.180 65.970 31.400 1.00 0.00 H +ATOM 3254 HZ3 LYS A 209 56.410 66.120 29.950 1.00 0.00 H +ATOM 3255 C LYS A 209 57.580 63.930 26.300 1.00 0.00 C +ATOM 3256 O LYS A 209 58.180 63.390 25.370 1.00 0.00 O +ATOM 3257 N SER A 210 58.170 64.890 27.020 1.00 0.00 N +ATOM 3258 H SER A 210 57.640 65.380 27.730 1.00 0.00 H +ATOM 3259 CA SER A 210 59.560 65.250 26.830 1.00 0.00 C +ATOM 3260 HA SER A 210 59.850 64.840 25.860 1.00 0.00 H +ATOM 3261 CB SER A 210 59.650 66.770 26.700 1.00 0.00 C +ATOM 3262 HB3 SER A 210 60.680 67.040 26.540 1.00 0.00 H +ATOM 3263 HB2 SER A 210 59.050 67.080 25.870 1.00 0.00 H +ATOM 3264 OG SER A 210 59.200 67.420 27.870 1.00 0.00 O +ATOM 3265 HG SER A 210 59.930 67.880 28.270 1.00 0.00 H +ATOM 3266 C SER A 210 60.560 64.710 27.840 1.00 0.00 C +ATOM 3267 O SER A 210 60.170 64.370 28.960 1.00 0.00 O +ATOM 3268 N GLY A 211 61.860 64.750 27.510 1.00 0.00 N +ATOM 3269 H GLY A 211 62.120 65.040 26.580 1.00 0.00 H +ATOM 3270 CA GLY A 211 62.930 64.380 28.410 1.00 0.00 C +ATOM 3271 HA3 GLY A 211 62.620 64.590 29.380 1.00 0.00 H +ATOM 3272 HA2 GLY A 211 63.110 63.370 28.300 1.00 0.00 H +ATOM 3273 C GLY A 211 64.250 65.110 28.190 1.00 0.00 C +ATOM 3274 O GLY A 211 64.580 65.600 27.120 1.00 0.00 O +ATOM 3275 N ALA A 212 65.030 65.210 29.270 1.00 0.00 N +ATOM 3276 H ALA A 212 64.680 64.820 30.130 1.00 0.00 H +ATOM 3277 CA ALA A 212 66.340 65.830 29.360 1.00 0.00 C +ATOM 3278 HA ALA A 212 66.800 65.780 28.370 1.00 0.00 H +ATOM 3279 CB ALA A 212 66.230 67.300 29.750 1.00 0.00 C +ATOM 3280 HB1 ALA A 212 65.630 67.830 29.010 1.00 0.00 H +ATOM 3281 HB2 ALA A 212 65.750 67.390 30.730 1.00 0.00 H +ATOM 3282 HB3 ALA A 212 67.220 67.740 29.790 1.00 0.00 H +ATOM 3283 C ALA A 212 67.190 65.000 30.310 1.00 0.00 C +ATOM 3284 O ALA A 212 66.650 64.590 31.340 1.00 0.00 O +ATOM 3285 N GLY A 213 68.480 64.750 30.070 1.00 0.00 N +ATOM 3286 H GLY A 213 68.860 65.120 29.220 1.00 0.00 H +ATOM 3287 CA GLY A 213 69.420 64.010 30.890 1.00 0.00 C +ATOM 3288 HA3 GLY A 213 68.990 63.860 31.840 1.00 0.00 H +ATOM 3289 HA2 GLY A 213 69.590 63.080 30.420 1.00 0.00 H +ATOM 3290 C GLY A 213 70.760 64.710 31.070 1.00 0.00 C +ATOM 3291 O GLY A 213 70.760 65.920 30.850 1.00 0.00 O +ATOM 3292 N GLU A 214 71.900 64.070 31.330 1.00 0.00 N +ATOM 3293 H GLU A 214 71.850 63.070 31.450 1.00 0.00 H +ATOM 3294 CA GLU A 214 73.220 64.650 31.480 1.00 0.00 C +ATOM 3295 HA GLU A 214 73.100 65.580 32.020 1.00 0.00 H +ATOM 3296 CB GLU A 214 74.180 63.780 32.290 1.00 0.00 C +ATOM 3297 HB3 GLU A 214 74.120 62.770 31.940 1.00 0.00 H +ATOM 3298 HB2 GLU A 214 75.170 64.150 32.160 1.00 0.00 H +ATOM 3299 CG GLU A 214 73.840 63.800 33.780 1.00 0.00 C +ATOM 3300 HG3 GLU A 214 73.560 64.760 34.020 1.00 0.00 H +ATOM 3301 HG2 GLU A 214 73.040 63.160 33.920 1.00 0.00 H +ATOM 3302 CD GLU A 214 74.940 63.380 34.740 1.00 0.00 C +ATOM 3303 OE1 GLU A 214 76.110 63.750 34.490 1.00 0.00 O +ATOM 3304 OE2 GLU A 214 74.620 62.750 35.780 1.00 0.00 O +ATOM 3305 C GLU A 214 73.830 64.980 30.120 1.00 0.00 C +ATOM 3306 O GLU A 214 73.320 64.500 29.110 1.00 0.00 O +ATOM 3307 N ARG A 215 74.970 65.670 30.140 1.00 0.00 N +ATOM 3308 H ARG A 215 75.320 66.000 31.020 1.00 0.00 H +ATOM 3309 CA ARG A 215 75.760 65.990 28.970 1.00 0.00 C +ATOM 3310 HA ARG A 215 76.610 66.570 29.330 1.00 0.00 H +ATOM 3311 CB ARG A 215 76.350 64.840 28.160 1.00 0.00 C +ATOM 3312 HB3 ARG A 215 75.560 64.140 27.940 1.00 0.00 H +ATOM 3313 HB2 ARG A 215 76.760 65.230 27.250 1.00 0.00 H +ATOM 3314 CG ARG A 215 77.450 64.120 28.920 1.00 0.00 C +ATOM 3315 HG3 ARG A 215 78.270 64.790 29.040 1.00 0.00 H +ATOM 3316 HG2 ARG A 215 77.070 63.830 29.880 1.00 0.00 H +ATOM 3317 CD ARG A 215 77.940 62.870 28.190 1.00 0.00 C +ATOM 3318 HD3 ARG A 215 77.110 62.220 28.060 1.00 0.00 H +ATOM 3319 HD2 ARG A 215 78.300 63.160 27.230 1.00 0.00 H +ATOM 3320 NE ARG A 215 79.000 62.150 28.890 1.00 0.00 N +ATOM 3321 HE ARG A 215 78.720 61.530 29.640 1.00 0.00 H +ATOM 3322 CZ ARG A 215 80.300 62.270 28.600 1.00 0.00 C +ATOM 3323 NH1 ARG A 215 80.810 62.990 27.590 1.00 0.00 N +ATOM 3324 HH11 ARG A 215 80.200 63.500 26.970 1.00 0.00 H +ATOM 3325 HH12 ARG A 215 81.810 63.020 27.450 1.00 0.00 H +ATOM 3326 NH2 ARG A 215 81.170 61.490 29.250 1.00 0.00 N +ATOM 3327 HH21 ARG A 215 80.840 60.840 29.950 1.00 0.00 H +ATOM 3328 HH22 ARG A 215 82.160 61.560 29.050 1.00 0.00 H +ATOM 3329 C ARG A 215 75.010 66.910 28.020 1.00 0.00 C +ATOM 3330 O ARG A 215 75.100 68.140 28.100 1.00 0.00 O +ATOM 3331 N GLY A 216 74.180 66.380 27.120 1.00 0.00 N +ATOM 3332 H GLY A 216 74.130 65.370 27.080 1.00 0.00 H +ATOM 3333 CA GLY A 216 73.310 67.060 26.190 1.00 0.00 C +ATOM 3334 HA3 GLY A 216 72.870 67.930 26.670 1.00 0.00 H +ATOM 3335 HA2 GLY A 216 73.890 67.400 25.330 1.00 0.00 H +ATOM 3336 C GLY A 216 72.200 66.130 25.710 1.00 0.00 C +ATOM 3337 O GLY A 216 71.920 66.100 24.510 1.00 0.00 O +ATOM 3338 N SER A 217 71.680 65.370 26.680 1.00 0.00 N +ATOM 3339 H SER A 217 72.020 65.470 27.620 1.00 0.00 H +ATOM 3340 CA SER A 217 70.630 64.400 26.430 1.00 0.00 C +ATOM 3341 HA SER A 217 70.800 63.910 25.470 1.00 0.00 H +ATOM 3342 CB SER A 217 70.680 63.380 27.560 1.00 0.00 C +ATOM 3343 HB3 SER A 217 70.580 63.900 28.520 1.00 0.00 H +ATOM 3344 HB2 SER A 217 69.860 62.680 27.450 1.00 0.00 H +ATOM 3345 OG SER A 217 71.900 62.690 27.530 1.00 0.00 O +ATOM 3346 HG SER A 217 72.610 63.300 27.760 1.00 0.00 H +ATOM 3347 C SER A 217 69.350 65.230 26.390 1.00 0.00 C +ATOM 3348 O SER A 217 69.080 66.010 27.300 1.00 0.00 O +ATOM 3349 N ARG A 218 68.600 65.050 25.300 1.00 0.00 N +ATOM 3350 H ARG A 218 68.920 64.390 24.610 1.00 0.00 H +ATOM 3351 CA ARG A 218 67.340 65.700 25.000 1.00 0.00 C +ATOM 3352 HA ARG A 218 66.780 65.840 25.920 1.00 0.00 H +ATOM 3353 CB ARG A 218 67.620 67.060 24.370 1.00 0.00 C +ATOM 3354 HB3 ARG A 218 68.350 67.510 24.930 1.00 0.00 H +ATOM 3355 HB2 ARG A 218 67.940 66.890 23.400 1.00 0.00 H +ATOM 3356 CG ARG A 218 66.440 68.020 24.290 1.00 0.00 C +ATOM 3357 HG3 ARG A 218 66.760 68.910 23.810 1.00 0.00 H +ATOM 3358 HG2 ARG A 218 65.660 67.560 23.720 1.00 0.00 H +ATOM 3359 CD ARG A 218 65.890 68.360 25.670 1.00 0.00 C +ATOM 3360 HD3 ARG A 218 65.410 67.550 26.000 1.00 0.00 H +ATOM 3361 HD2 ARG A 218 66.670 68.560 26.250 1.00 0.00 H +ATOM 3362 NE ARG A 218 64.960 69.490 25.820 1.00 0.00 N +ATOM 3363 HE ARG A 218 65.180 70.290 25.240 1.00 0.00 H +ATOM 3364 CZ ARG A 218 63.870 69.600 26.590 1.00 0.00 C +ATOM 3365 NH1 ARG A 218 63.400 68.510 27.220 1.00 0.00 N +ATOM 3366 HH11 ARG A 218 63.870 67.620 27.110 1.00 0.00 H +ATOM 3367 HH12 ARG A 218 62.580 68.590 27.810 1.00 0.00 H +ATOM 3368 NH2 ARG A 218 63.240 70.770 26.700 1.00 0.00 N +ATOM 3369 HH21 ARG A 218 63.580 71.580 26.200 1.00 0.00 H +ATOM 3370 HH22 ARG A 218 62.420 70.850 27.290 1.00 0.00 H +ATOM 3371 C ARG A 218 66.500 64.910 24.010 1.00 0.00 C +ATOM 3372 O ARG A 218 67.110 64.340 23.110 1.00 0.00 O +ATOM 3373 N GLY A 219 65.170 64.910 24.160 1.00 0.00 N +ATOM 3374 H GLY A 219 64.780 65.380 24.960 1.00 0.00 H +ATOM 3375 CA GLY A 219 64.220 64.280 23.260 1.00 0.00 C +ATOM 3376 HA3 GLY A 219 64.450 64.570 22.260 1.00 0.00 H +ATOM 3377 HA2 GLY A 219 64.310 63.220 23.350 1.00 0.00 H +ATOM 3378 C GLY A 219 62.780 64.680 23.570 1.00 0.00 C +ATOM 3379 O GLY A 219 62.560 65.590 24.370 1.00 0.00 O +ATOM 3380 N ILE A 220 61.900 63.880 22.970 1.00 0.00 N +ATOM 3381 H ILE A 220 62.280 63.080 22.480 1.00 0.00 H +ATOM 3382 CA ILE A 220 60.460 63.960 22.900 1.00 0.00 C +ATOM 3383 HA ILE A 220 60.120 63.880 23.940 1.00 0.00 H +ATOM 3384 CB ILE A 220 59.890 65.290 22.410 1.00 0.00 C +ATOM 3385 HB ILE A 220 60.180 66.020 23.160 1.00 0.00 H +ATOM 3386 CG2 ILE A 220 60.390 65.850 21.080 1.00 0.00 C +ATOM 3387 HG21 ILE A 220 60.390 66.940 21.130 1.00 0.00 H +ATOM 3388 HG22 ILE A 220 61.400 65.490 20.890 1.00 0.00 H +ATOM 3389 HG23 ILE A 220 59.730 65.530 20.280 1.00 0.00 H +ATOM 3390 CG1 ILE A 220 58.370 65.210 22.510 1.00 0.00 C +ATOM 3391 HG13 ILE A 220 58.030 64.580 21.760 1.00 0.00 H +ATOM 3392 HG12 ILE A 220 58.130 64.830 23.450 1.00 0.00 H +ATOM 3393 CD1 ILE A 220 57.640 66.550 22.360 1.00 0.00 C +ATOM 3394 HD11 ILE A 220 58.190 67.180 21.670 1.00 0.00 H +ATOM 3395 HD12 ILE A 220 56.640 66.380 21.980 1.00 0.00 H +ATOM 3396 HD13 ILE A 220 57.580 67.040 23.330 1.00 0.00 H +ATOM 3397 C ILE A 220 59.850 62.760 22.180 1.00 0.00 C +ATOM 3398 O ILE A 220 60.340 62.360 21.130 1.00 0.00 O +ATOM 3399 N ILE A 221 58.760 62.180 22.670 1.00 0.00 N +ATOM 3400 H ILE A 221 58.490 62.410 23.620 1.00 0.00 H +ATOM 3401 CA ILE A 221 57.880 61.230 22.010 1.00 0.00 C +ATOM 3402 HA ILE A 221 58.240 61.120 20.990 1.00 0.00 H +ATOM 3403 CB ILE A 221 57.820 59.840 22.620 1.00 0.00 C +ATOM 3404 HB ILE A 221 57.450 59.160 21.860 1.00 0.00 H +ATOM 3405 CG2 ILE A 221 59.260 59.440 22.930 1.00 0.00 C +ATOM 3406 HG21 ILE A 221 59.920 59.810 22.140 1.00 0.00 H +ATOM 3407 HG22 ILE A 221 59.570 59.870 23.880 1.00 0.00 H +ATOM 3408 HG23 ILE A 221 59.340 58.350 22.980 1.00 0.00 H +ATOM 3409 CG1 ILE A 221 56.920 59.690 23.850 1.00 0.00 C +ATOM 3410 HG13 ILE A 221 57.300 60.290 24.560 1.00 0.00 H +ATOM 3411 HG12 ILE A 221 56.000 59.970 23.570 1.00 0.00 H +ATOM 3412 CD1 ILE A 221 56.790 58.300 24.460 1.00 0.00 C +ATOM 3413 HD11 ILE A 221 57.720 58.040 24.980 1.00 0.00 H +ATOM 3414 HD12 ILE A 221 55.970 58.290 25.180 1.00 0.00 H +ATOM 3415 HD13 ILE A 221 56.590 57.570 23.680 1.00 0.00 H +ATOM 3416 C ILE A 221 56.500 61.860 21.940 1.00 0.00 C +ATOM 3417 O ILE A 221 56.110 62.530 22.900 1.00 0.00 O +ATOM 3418 N ALA A 222 55.880 61.880 20.760 1.00 0.00 N +ATOM 3419 H ALA A 222 56.300 61.440 19.960 1.00 0.00 H +ATOM 3420 CA ALA A 222 54.600 62.540 20.570 1.00 0.00 C +ATOM 3421 HA ALA A 222 54.110 62.540 21.550 1.00 0.00 H +ATOM 3422 CB ALA A 222 54.840 64.000 20.200 1.00 0.00 C +ATOM 3423 HB1 ALA A 222 53.890 64.490 20.000 1.00 0.00 H +ATOM 3424 HB2 ALA A 222 55.340 64.500 21.020 1.00 0.00 H +ATOM 3425 HB3 ALA A 222 55.460 64.050 19.310 1.00 0.00 H +ATOM 3426 C ALA A 222 53.710 61.720 19.650 1.00 0.00 C +ATOM 3427 O ALA A 222 54.200 61.050 18.750 1.00 0.00 O +ATOM 3428 N ALA A 223 52.380 61.810 19.790 1.00 0.00 N +ATOM 3429 H ALA A 223 52.030 62.220 20.650 1.00 0.00 H +ATOM 3430 CA ALA A 223 51.380 61.380 18.840 1.00 0.00 C +ATOM 3431 HA ALA A 223 51.900 61.090 17.930 1.00 0.00 H +ATOM 3432 CB ALA A 223 50.590 60.170 19.310 1.00 0.00 C +ATOM 3433 HB1 ALA A 223 49.950 59.810 18.500 1.00 0.00 H +ATOM 3434 HB2 ALA A 223 51.280 59.380 19.610 1.00 0.00 H +ATOM 3435 HB3 ALA A 223 49.960 60.440 20.170 1.00 0.00 H +ATOM 3436 C ALA A 223 50.530 62.610 18.510 1.00 0.00 C +ATOM 3437 O ALA A 223 50.080 63.310 19.410 1.00 0.00 O +ATOM 3438 N LEU A 224 50.420 62.930 17.220 1.00 0.00 N +ATOM 3439 H LEU A 224 50.700 62.260 16.520 1.00 0.00 H +ATOM 3440 CA LEU A 224 49.900 64.200 16.750 1.00 0.00 C +ATOM 3441 HA LEU A 224 49.210 64.550 17.520 1.00 0.00 H +ATOM 3442 CB LEU A 224 50.980 65.280 16.630 1.00 0.00 C +ATOM 3443 HB3 LEU A 224 50.560 66.000 16.150 1.00 0.00 H +ATOM 3444 HB2 LEU A 224 51.210 65.520 17.530 1.00 0.00 H +ATOM 3445 CG LEU A 224 52.300 65.030 15.920 1.00 0.00 C +ATOM 3446 HG LEU A 224 52.700 66.010 15.700 1.00 0.00 H +ATOM 3447 CD1 LEU A 224 53.350 64.350 16.810 1.00 0.00 C +ATOM 3448 HD11 LEU A 224 54.340 64.510 16.380 1.00 0.00 H +ATOM 3449 HD12 LEU A 224 53.320 64.790 17.810 1.00 0.00 H +ATOM 3450 HD13 LEU A 224 53.140 63.290 16.870 1.00 0.00 H +ATOM 3451 CD2 LEU A 224 52.140 64.330 14.570 1.00 0.00 C +ATOM 3452 HD21 LEU A 224 51.360 64.830 14.000 1.00 0.00 H +ATOM 3453 HD22 LEU A 224 53.080 64.380 14.020 1.00 0.00 H +ATOM 3454 HD23 LEU A 224 51.870 63.290 14.730 1.00 0.00 H +ATOM 3455 C LEU A 224 49.080 64.000 15.490 1.00 0.00 C +ATOM 3456 O LEU A 224 49.280 63.000 14.800 1.00 0.00 O +ATOM 3457 N GLY A 225 48.210 64.950 15.140 1.00 0.00 N +ATOM 3458 H GLY A 225 48.030 65.700 15.790 1.00 0.00 H +ATOM 3459 CA GLY A 225 47.490 64.990 13.880 1.00 0.00 C +ATOM 3460 HA3 GLY A 225 48.160 65.290 13.170 1.00 0.00 H +ATOM 3461 HA2 GLY A 225 47.160 64.060 13.690 1.00 0.00 H +ATOM 3462 C GLY A 225 46.290 65.920 13.790 1.00 0.00 C +ATOM 3463 O GLY A 225 45.680 66.340 14.770 1.00 0.00 O +ATOM 3464 N PRO A 226 45.960 66.360 12.570 1.00 0.00 N +ATOM 3465 CD PRO A 226 46.490 65.830 11.330 1.00 0.00 C +ATOM 3466 HD3 PRO A 226 47.550 66.140 11.200 1.00 0.00 H +ATOM 3467 HD2 PRO A 226 46.450 64.710 11.340 1.00 0.00 H +ATOM 3468 CG PRO A 226 45.620 66.400 10.210 1.00 0.00 C +ATOM 3469 HG3 PRO A 226 46.250 66.730 9.370 1.00 0.00 H +ATOM 3470 HG2 PRO A 226 44.910 65.620 9.840 1.00 0.00 H +ATOM 3471 CB PRO A 226 44.850 67.570 10.800 1.00 0.00 C +ATOM 3472 HB3 PRO A 226 45.360 68.580 10.590 1.00 0.00 H +ATOM 3473 HB2 PRO A 226 43.780 67.650 10.380 1.00 0.00 H +ATOM 3474 CA PRO A 226 44.840 67.240 12.290 1.00 0.00 C +ATOM 3475 HA PRO A 226 44.980 68.170 12.860 1.00 0.00 H +ATOM 3476 C PRO A 226 43.480 66.660 12.650 1.00 0.00 C +ATOM 3477 O PRO A 226 43.350 65.470 12.890 1.00 0.00 O +ATOM 3478 N ASP A 227 42.450 67.500 12.530 1.00 0.00 N +ATOM 3479 H ASP A 227 42.690 68.450 12.270 1.00 0.00 H +ATOM 3480 CA ASP A 227 41.030 67.300 12.700 1.00 0.00 C +ATOM 3481 HA ASP A 227 40.590 68.300 12.690 1.00 0.00 H +ATOM 3482 CB ASP A 227 40.370 66.570 11.530 1.00 0.00 C +ATOM 3483 HB3 ASP A 227 39.330 66.730 11.590 1.00 0.00 H +ATOM 3484 HB2 ASP A 227 40.730 67.000 10.630 1.00 0.00 H +ATOM 3485 CG ASP A 227 40.630 65.070 11.490 1.00 0.00 C +ATOM 3486 OD1 ASP A 227 39.860 64.330 12.130 1.00 0.00 O +ATOM 3487 OD2 ASP A 227 41.320 64.580 10.570 1.00 0.00 O +ATOM 3488 C ASP A 227 40.700 66.750 14.080 1.00 0.00 C +ATOM 3489 O ASP A 227 39.570 66.420 14.420 1.00 0.00 O +ATOM 3490 N GLY A 228 41.650 66.760 15.030 1.00 0.00 N +ATOM 3491 H GLY A 228 42.580 67.010 14.720 1.00 0.00 H +ATOM 3492 CA GLY A 228 41.560 66.480 16.450 1.00 0.00 C +ATOM 3493 HA3 GLY A 228 42.180 67.130 16.920 1.00 0.00 H +ATOM 3494 HA2 GLY A 228 40.590 66.640 16.720 1.00 0.00 H +ATOM 3495 C GLY A 228 41.930 65.080 16.900 1.00 0.00 C +ATOM 3496 O GLY A 228 41.660 64.650 18.020 1.00 0.00 O +ATOM 3497 N LYS A 229 42.590 64.360 15.990 1.00 0.00 N +ATOM 3498 H LYS A 229 42.830 64.770 15.100 1.00 0.00 H +ATOM 3499 CA LYS A 229 42.990 62.990 16.250 1.00 0.00 C +ATOM 3500 HA LYS A 229 42.860 62.770 17.310 1.00 0.00 H +ATOM 3501 CB LYS A 229 41.980 62.190 15.430 1.00 0.00 C +ATOM 3502 HB3 LYS A 229 41.980 62.570 14.440 1.00 0.00 H +ATOM 3503 HB2 LYS A 229 42.280 61.180 15.440 1.00 0.00 H +ATOM 3504 CG LYS A 229 40.560 62.270 15.970 1.00 0.00 C +ATOM 3505 HG3 LYS A 229 40.290 63.270 15.990 1.00 0.00 H +ATOM 3506 HG2 LYS A 229 39.950 61.740 15.320 1.00 0.00 H +ATOM 3507 CD LYS A 229 40.340 61.710 17.370 1.00 0.00 C +ATOM 3508 HD3 LYS A 229 40.640 60.700 17.370 1.00 0.00 H +ATOM 3509 HD2 LYS A 229 40.940 62.260 18.040 1.00 0.00 H +ATOM 3510 CE LYS A 229 38.890 61.790 17.840 1.00 0.00 C +ATOM 3511 HE3 LYS A 229 38.530 62.820 17.740 1.00 0.00 H +ATOM 3512 HE2 LYS A 229 38.260 61.150 17.200 1.00 0.00 H +ATOM 3513 NZ LYS A 229 38.780 61.350 19.240 1.00 0.00 N +ATOM 3514 HZ1 LYS A 229 39.280 60.480 19.360 1.00 0.00 H +ATOM 3515 HZ2 LYS A 229 39.180 62.050 19.840 1.00 0.00 H +ATOM 3516 HZ3 LYS A 229 37.810 61.210 19.470 1.00 0.00 H +ATOM 3517 C LYS A 229 44.440 62.770 15.840 1.00 0.00 C +ATOM 3518 O LYS A 229 44.870 63.420 14.900 1.00 0.00 O +ATOM 3519 N PRO A 230 45.210 61.970 16.580 1.00 0.00 N +ATOM 3520 CD PRO A 230 44.760 61.180 17.700 1.00 0.00 C +ATOM 3521 HD3 PRO A 230 44.420 61.840 18.530 1.00 0.00 H +ATOM 3522 HD2 PRO A 230 43.900 60.540 17.400 1.00 0.00 H +ATOM 3523 CG PRO A 230 45.930 60.310 18.160 1.00 0.00 C +ATOM 3524 HG3 PRO A 230 46.040 60.320 19.290 1.00 0.00 H +ATOM 3525 HG2 PRO A 230 45.790 59.230 17.840 1.00 0.00 H +ATOM 3526 CB PRO A 230 47.140 60.940 17.480 1.00 0.00 C +ATOM 3527 HB3 PRO A 230 47.640 61.690 18.150 1.00 0.00 H +ATOM 3528 HB2 PRO A 230 47.910 60.160 17.200 1.00 0.00 H +ATOM 3529 CA PRO A 230 46.570 61.610 16.230 1.00 0.00 C +ATOM 3530 HA PRO A 230 47.140 62.510 16.000 1.00 0.00 H +ATOM 3531 C PRO A 230 46.480 60.720 15.000 1.00 0.00 C +ATOM 3532 O PRO A 230 45.630 59.840 14.910 1.00 0.00 O +ATOM 3533 N SER A 231 47.380 60.950 14.040 1.00 0.00 N +ATOM 3534 H SER A 231 48.020 61.730 14.110 1.00 0.00 H +ATOM 3535 CA SER A 231 47.470 60.100 12.860 1.00 0.00 C +ATOM 3536 HA SER A 231 46.840 59.220 13.030 1.00 0.00 H +ATOM 3537 CB SER A 231 46.960 60.830 11.620 1.00 0.00 C +ATOM 3538 HB3 SER A 231 47.800 61.270 11.090 1.00 0.00 H +ATOM 3539 HB2 SER A 231 46.450 60.120 10.970 1.00 0.00 H +ATOM 3540 OG SER A 231 46.060 61.850 12.000 1.00 0.00 O +ATOM 3541 HG SER A 231 45.720 62.270 11.210 1.00 0.00 H +ATOM 3542 C SER A 231 48.890 59.630 12.610 1.00 0.00 C +ATOM 3543 O SER A 231 49.040 58.700 11.820 1.00 0.00 O +ATOM 3544 N ARG A 232 49.890 60.140 13.340 1.00 0.00 N +ATOM 3545 H ARG A 232 49.720 60.960 13.910 1.00 0.00 H +ATOM 3546 CA ARG A 232 51.230 59.590 13.340 1.00 0.00 C +ATOM 3547 HA ARG A 232 51.160 58.520 13.120 1.00 0.00 H +ATOM 3548 CB ARG A 232 52.200 60.230 12.350 1.00 0.00 C +ATOM 3549 HB3 ARG A 232 52.420 61.230 12.670 1.00 0.00 H +ATOM 3550 HB2 ARG A 232 53.110 59.650 12.330 1.00 0.00 H +ATOM 3551 CG ARG A 232 51.610 60.270 10.950 1.00 0.00 C +ATOM 3552 HG3 ARG A 232 51.390 59.280 10.640 1.00 0.00 H +ATOM 3553 HG2 ARG A 232 50.710 60.860 10.970 1.00 0.00 H +ATOM 3554 CD ARG A 232 52.570 60.900 9.940 1.00 0.00 C +ATOM 3555 HD3 ARG A 232 52.970 61.870 10.330 1.00 0.00 H +ATOM 3556 HD2 ARG A 232 53.450 60.230 9.770 1.00 0.00 H +ATOM 3557 NE ARG A 232 51.840 61.110 8.690 1.00 0.00 N +ATOM 3558 HE ARG A 232 51.010 60.540 8.560 1.00 0.00 H +ATOM 3559 CZ ARG A 232 52.160 61.970 7.720 1.00 0.00 C +ATOM 3560 NH1 ARG A 232 53.280 62.700 7.680 1.00 0.00 N +ATOM 3561 HH11 ARG A 232 53.960 62.620 8.420 1.00 0.00 H +ATOM 3562 HH12 ARG A 232 53.450 63.330 6.900 1.00 0.00 H +ATOM 3563 NH2 ARG A 232 51.260 62.200 6.750 1.00 0.00 N +ATOM 3564 HH21 ARG A 232 50.370 61.730 6.760 1.00 0.00 H +ATOM 3565 HH22 ARG A 232 51.480 62.850 6.000 1.00 0.00 H +ATOM 3566 C ARG A 232 51.970 59.760 14.650 1.00 0.00 C +ATOM 3567 O ARG A 232 51.520 60.520 15.510 1.00 0.00 O +ATOM 3568 N ILE A 233 53.100 59.080 14.830 1.00 0.00 N +ATOM 3569 H ILE A 233 53.400 58.440 14.100 1.00 0.00 H +ATOM 3570 CA ILE A 233 53.960 59.150 16.000 1.00 0.00 C +ATOM 3571 HA ILE A 233 53.510 59.800 16.750 1.00 0.00 H +ATOM 3572 CB ILE A 233 54.110 57.750 16.570 1.00 0.00 C +ATOM 3573 HB ILE A 233 53.900 57.030 15.770 1.00 0.00 H +ATOM 3574 CG2 ILE A 233 55.480 57.410 17.150 1.00 0.00 C +ATOM 3575 HG21 ILE A 233 55.420 56.480 17.710 1.00 0.00 H +ATOM 3576 HG22 ILE A 233 56.200 57.280 16.330 1.00 0.00 H +ATOM 3577 HG23 ILE A 233 55.810 58.210 17.800 1.00 0.00 H +ATOM 3578 CG1 ILE A 233 53.080 57.540 17.670 1.00 0.00 C +ATOM 3579 HG13 ILE A 233 53.470 57.940 18.480 1.00 0.00 H +ATOM 3580 HG12 ILE A 233 52.270 58.010 17.380 1.00 0.00 H +ATOM 3581 CD1 ILE A 233 52.640 56.130 18.050 1.00 0.00 C +ATOM 3582 HD11 ILE A 233 52.340 55.590 17.160 1.00 0.00 H +ATOM 3583 HD12 ILE A 233 53.470 55.610 18.530 1.00 0.00 H +ATOM 3584 HD13 ILE A 233 51.800 56.190 18.750 1.00 0.00 H +ATOM 3585 C ILE A 233 55.280 59.760 15.540 1.00 0.00 C +ATOM 3586 O ILE A 233 55.700 59.410 14.440 1.00 0.00 O +ATOM 3587 N VAL A 234 55.940 60.420 16.500 1.00 0.00 N +ATOM 3588 H VAL A 234 55.530 60.490 17.420 1.00 0.00 H +ATOM 3589 CA VAL A 234 57.220 61.060 16.290 1.00 0.00 C +ATOM 3590 HA VAL A 234 57.690 60.620 15.410 1.00 0.00 H +ATOM 3591 CB VAL A 234 57.030 62.550 16.040 1.00 0.00 C +ATOM 3592 HB VAL A 234 56.500 62.980 16.900 1.00 0.00 H +ATOM 3593 CG1 VAL A 234 58.350 63.280 15.860 1.00 0.00 C +ATOM 3594 HG11 VAL A 234 58.170 64.360 15.850 1.00 0.00 H +ATOM 3595 HG12 VAL A 234 59.020 63.040 16.690 1.00 0.00 H +ATOM 3596 HG13 VAL A 234 58.810 62.980 14.930 1.00 0.00 H +ATOM 3597 CG2 VAL A 234 56.200 62.810 14.790 1.00 0.00 C +ATOM 3598 HG21 VAL A 234 56.160 63.890 14.600 1.00 0.00 H +ATOM 3599 HG22 VAL A 234 56.650 62.310 13.940 1.00 0.00 H +ATOM 3600 HG23 VAL A 234 55.190 62.440 14.930 1.00 0.00 H +ATOM 3601 C VAL A 234 58.060 60.700 17.510 1.00 0.00 C +ATOM 3602 O VAL A 234 57.580 60.910 18.620 1.00 0.00 O +ATOM 3603 N VAL A 235 59.300 60.270 17.290 1.00 0.00 N +ATOM 3604 H VAL A 235 59.610 60.060 16.350 1.00 0.00 H +ATOM 3605 CA VAL A 235 60.250 60.080 18.370 1.00 0.00 C +ATOM 3606 HA VAL A 235 59.840 60.490 19.290 1.00 0.00 H +ATOM 3607 CB VAL A 235 60.640 58.620 18.580 1.00 0.00 C +ATOM 3608 HB VAL A 235 61.100 58.240 17.670 1.00 0.00 H +ATOM 3609 CG1 VAL A 235 61.590 58.390 19.760 1.00 0.00 C +ATOM 3610 HG11 VAL A 235 61.910 57.350 19.760 1.00 0.00 H +ATOM 3611 HG12 VAL A 235 62.450 59.040 19.650 1.00 0.00 H +ATOM 3612 HG13 VAL A 235 61.070 58.620 20.690 1.00 0.00 H +ATOM 3613 CG2 VAL A 235 59.320 57.870 18.820 1.00 0.00 C +ATOM 3614 HG21 VAL A 235 58.730 58.400 19.570 1.00 0.00 H +ATOM 3615 HG22 VAL A 235 58.760 57.830 17.880 1.00 0.00 H +ATOM 3616 HG23 VAL A 235 59.530 56.860 19.160 1.00 0.00 H +ATOM 3617 C VAL A 235 61.530 60.820 18.020 1.00 0.00 C +ATOM 3618 O VAL A 235 61.970 60.790 16.870 1.00 0.00 O +ATOM 3619 N ILE A 236 62.090 61.600 18.960 1.00 0.00 N +ATOM 3620 H ILE A 236 61.640 61.650 19.870 1.00 0.00 H +ATOM 3621 CA ILE A 236 63.290 62.380 18.780 1.00 0.00 C +ATOM 3622 HA ILE A 236 63.790 62.050 17.870 1.00 0.00 H +ATOM 3623 CB ILE A 236 63.000 63.870 18.680 1.00 0.00 C +ATOM 3624 HB ILE A 236 62.460 64.170 19.580 1.00 0.00 H +ATOM 3625 CG2 ILE A 236 64.300 64.670 18.620 1.00 0.00 C +ATOM 3626 HG21 ILE A 236 64.080 65.700 18.330 1.00 0.00 H +ATOM 3627 HG22 ILE A 236 64.780 64.670 19.600 1.00 0.00 H +ATOM 3628 HG23 ILE A 236 64.970 64.220 17.890 1.00 0.00 H +ATOM 3629 CG1 ILE A 236 62.150 64.250 17.470 1.00 0.00 C +ATOM 3630 HG13 ILE A 236 62.700 64.080 16.670 1.00 0.00 H +ATOM 3631 HG12 ILE A 236 61.340 63.670 17.510 1.00 0.00 H +ATOM 3632 CD1 ILE A 236 61.640 65.690 17.360 1.00 0.00 C +ATOM 3633 HD11 ILE A 236 60.970 65.910 18.180 1.00 0.00 H +ATOM 3634 HD12 ILE A 236 62.490 66.380 17.390 1.00 0.00 H +ATOM 3635 HD13 ILE A 236 61.110 65.810 16.410 1.00 0.00 H +ATOM 3636 C ILE A 236 64.200 62.100 19.970 1.00 0.00 C +ATOM 3637 O ILE A 236 63.740 62.360 21.080 1.00 0.00 O +ATOM 3638 N TYR A 237 65.490 61.860 19.690 1.00 0.00 N +ATOM 3639 H TYR A 237 65.770 61.640 18.750 1.00 0.00 H +ATOM 3640 CA TYR A 237 66.510 61.910 20.720 1.00 0.00 C +ATOM 3641 HA TYR A 237 66.150 62.470 21.580 1.00 0.00 H +ATOM 3642 CB TYR A 237 66.810 60.470 21.120 1.00 0.00 C +ATOM 3643 HB3 TYR A 237 67.060 59.910 20.250 1.00 0.00 H +ATOM 3644 HB2 TYR A 237 67.700 60.460 21.720 1.00 0.00 H +ATOM 3645 CG TYR A 237 65.720 59.750 21.880 1.00 0.00 C +ATOM 3646 CD1 TYR A 237 65.570 60.260 23.170 1.00 0.00 C +ATOM 3647 HD1 TYR A 237 66.180 61.090 23.480 1.00 0.00 H +ATOM 3648 CE1 TYR A 237 64.640 59.720 24.060 1.00 0.00 C +ATOM 3649 HE1 TYR A 237 64.540 60.120 25.060 1.00 0.00 H +ATOM 3650 CZ TYR A 237 63.820 58.640 23.650 1.00 0.00 C +ATOM 3651 OH TYR A 237 62.860 58.170 24.490 1.00 0.00 O +ATOM 3652 HH TYR A 237 62.610 58.810 25.170 1.00 0.00 H +ATOM 3653 CE2 TYR A 237 63.920 58.180 22.320 1.00 0.00 C +ATOM 3654 HE2 TYR A 237 63.300 57.360 21.990 1.00 0.00 H +ATOM 3655 CD2 TYR A 237 64.830 58.770 21.430 1.00 0.00 C +ATOM 3656 HD2 TYR A 237 64.830 58.460 20.390 1.00 0.00 H +ATOM 3657 C TYR A 237 67.800 62.530 20.200 1.00 0.00 C +ATOM 3658 O TYR A 237 68.070 62.610 19.000 1.00 0.00 O +ATOM 3659 N THR A 238 68.620 62.950 21.160 1.00 0.00 N +ATOM 3660 H THR A 238 68.330 62.790 22.110 1.00 0.00 H +ATOM 3661 CA THR A 238 69.910 63.620 21.040 1.00 0.00 C +ATOM 3662 HA THR A 238 70.480 63.100 20.270 1.00 0.00 H +ATOM 3663 CB THR A 238 69.920 65.110 20.720 1.00 0.00 C +ATOM 3664 HB THR A 238 69.550 65.650 21.590 1.00 0.00 H +ATOM 3665 CG2 THR A 238 71.270 65.700 20.320 1.00 0.00 C +ATOM 3666 HG21 THR A 238 71.900 65.810 21.200 1.00 0.00 H +ATOM 3667 HG22 THR A 238 71.760 65.030 19.610 1.00 0.00 H +ATOM 3668 HG23 THR A 238 71.120 66.670 19.850 1.00 0.00 H +ATOM 3669 OG1 THR A 238 69.040 65.330 19.640 1.00 0.00 O +ATOM 3670 HG1 THR A 238 68.930 64.510 19.160 1.00 0.00 H +ATOM 3671 C THR A 238 70.600 63.380 22.370 1.00 0.00 C +ATOM 3672 O THR A 238 69.950 63.090 23.380 1.00 0.00 O +ATOM 3673 N THR A 239 71.930 63.320 22.390 1.00 0.00 N +ATOM 3674 H THR A 239 72.410 63.470 21.510 1.00 0.00 H +ATOM 3675 CA THR A 239 72.810 63.080 23.520 1.00 0.00 C +ATOM 3676 HA THR A 239 72.480 63.720 24.340 1.00 0.00 H +ATOM 3677 CB THR A 239 72.750 61.640 24.010 1.00 0.00 C +ATOM 3678 HB THR A 239 71.710 61.430 24.250 1.00 0.00 H +ATOM 3679 CG2 THR A 239 73.180 60.560 23.010 1.00 0.00 C +ATOM 3680 HG21 THR A 239 73.150 60.970 22.010 1.00 0.00 H +ATOM 3681 HG22 THR A 239 74.190 60.230 23.250 1.00 0.00 H +ATOM 3682 HG23 THR A 239 72.490 59.720 23.080 1.00 0.00 H +ATOM 3683 OG1 THR A 239 73.490 61.410 25.200 1.00 0.00 O +ATOM 3684 HG1 THR A 239 73.330 60.500 25.480 1.00 0.00 H +ATOM 3685 C THR A 239 74.240 63.450 23.160 1.00 0.00 C +ATOM 3686 O THR A 239 74.620 63.200 22.020 1.00 0.00 O +ATOM 3687 N GLY A 240 75.060 63.900 24.120 1.00 0.00 N +ATOM 3688 H GLY A 240 74.690 63.990 25.050 1.00 0.00 H +ATOM 3689 CA GLY A 240 76.450 64.280 23.950 1.00 0.00 C +ATOM 3690 HA3 GLY A 240 76.900 64.180 24.850 1.00 0.00 H +ATOM 3691 HA2 GLY A 240 76.850 63.640 23.260 1.00 0.00 H +ATOM 3692 C GLY A 240 76.720 65.700 23.460 1.00 0.00 C +ATOM 3693 O GLY A 240 77.860 66.040 23.140 1.00 0.00 O +ATOM 3694 N SER A 241 75.700 66.540 23.330 1.00 0.00 N +ATOM 3695 H SER A 241 74.760 66.250 23.570 1.00 0.00 H +ATOM 3696 CA SER A 241 75.910 67.890 22.840 1.00 0.00 C +ATOM 3697 HA SER A 241 76.680 67.880 22.070 1.00 0.00 H +ATOM 3698 CB SER A 241 74.630 68.490 22.270 1.00 0.00 C +ATOM 3699 HB3 SER A 241 74.870 69.400 21.850 1.00 0.00 H +ATOM 3700 HB2 SER A 241 74.270 67.840 21.560 1.00 0.00 H +ATOM 3701 OG SER A 241 73.590 68.720 23.200 1.00 0.00 O +ATOM 3702 HG SER A 241 73.990 68.960 24.040 1.00 0.00 H +ATOM 3703 C SER A 241 76.320 68.850 23.950 1.00 0.00 C +ATOM 3704 O SER A 241 75.860 68.790 25.090 1.00 0.00 O +ATOM 3705 N GLN A 242 77.140 69.830 23.540 1.00 0.00 N +ATOM 3706 H GLN A 242 77.450 69.810 22.580 1.00 0.00 H +ATOM 3707 CA GLN A 242 77.630 70.920 24.350 1.00 0.00 C +ATOM 3708 HA GLN A 242 77.710 70.540 25.370 1.00 0.00 H +ATOM 3709 CB GLN A 242 79.040 71.340 23.940 1.00 0.00 C +ATOM 3710 HB3 GLN A 242 79.040 71.510 22.880 1.00 0.00 H +ATOM 3711 HB2 GLN A 242 79.300 72.230 24.460 1.00 0.00 H +ATOM 3712 CG GLN A 242 80.070 70.260 24.260 1.00 0.00 C +ATOM 3713 HG3 GLN A 242 80.090 70.120 25.320 1.00 0.00 H +ATOM 3714 HG2 GLN A 242 79.760 69.350 23.810 1.00 0.00 H +ATOM 3715 CD GLN A 242 81.470 70.600 23.780 1.00 0.00 C +ATOM 3716 OE1 GLN A 242 81.780 71.780 23.660 1.00 0.00 O +ATOM 3717 NE2 GLN A 242 82.210 69.620 23.250 1.00 0.00 N +ATOM 3718 HE21 GLN A 242 81.830 68.690 23.170 1.00 0.00 H +ATOM 3719 HE22 GLN A 242 83.140 69.810 22.910 1.00 0.00 H +ATOM 3720 C GLN A 242 76.710 72.140 24.410 1.00 0.00 C +ATOM 3721 O GLN A 242 76.870 73.030 25.240 1.00 0.00 O +ATOM 3722 N ALA A 243 75.850 72.250 23.400 1.00 0.00 N +ATOM 3723 H ALA A 243 75.900 71.590 22.640 1.00 0.00 H +ATOM 3724 CA ALA A 243 74.820 73.270 23.310 1.00 0.00 C +ATOM 3725 HA ALA A 243 75.310 74.190 23.010 1.00 0.00 H +ATOM 3726 CB ALA A 243 73.920 72.860 22.150 1.00 0.00 C +ATOM 3727 HB1 ALA A 243 72.910 73.230 22.320 1.00 0.00 H +ATOM 3728 HB2 ALA A 243 74.300 73.280 21.220 1.00 0.00 H +ATOM 3729 HB3 ALA A 243 73.890 71.770 22.070 1.00 0.00 H +ATOM 3730 C ALA A 243 73.990 73.600 24.550 1.00 0.00 C +ATOM 3731 O ALA A 243 74.040 72.910 25.560 1.00 0.00 O +ATOM 3732 N THR A 244 73.330 74.760 24.590 1.00 0.00 N +ATOM 3733 H THR A 244 73.390 75.340 23.770 1.00 0.00 H +ATOM 3734 CA THR A 244 72.510 75.310 25.650 1.00 0.00 C +ATOM 3735 HA THR A 244 72.900 74.970 26.610 1.00 0.00 H +ATOM 3736 CB THR A 244 72.520 76.840 25.640 1.00 0.00 C +ATOM 3737 HB THR A 244 71.790 77.200 26.370 1.00 0.00 H +ATOM 3738 CG2 THR A 244 73.820 77.600 25.820 1.00 0.00 C +ATOM 3739 HG21 THR A 244 73.620 78.670 25.810 1.00 0.00 H +ATOM 3740 HG22 THR A 244 74.270 77.330 26.780 1.00 0.00 H +ATOM 3741 HG23 THR A 244 74.510 77.350 25.010 1.00 0.00 H +ATOM 3742 OG1 THR A 244 72.120 77.270 24.360 1.00 0.00 O +ATOM 3743 HG1 THR A 244 71.450 77.950 24.460 1.00 0.00 H +ATOM 3744 C THR A 244 71.090 74.780 25.490 1.00 0.00 C +ATOM 3745 O THR A 244 70.720 74.150 24.500 1.00 0.00 O +ATOM 3746 N MET A 245 70.290 74.890 26.540 1.00 0.00 N +ATOM 3747 H MET A 245 70.630 75.370 27.360 1.00 0.00 H +ATOM 3748 CA MET A 245 68.930 74.390 26.630 1.00 0.00 C +ATOM 3749 HA MET A 245 68.990 73.320 26.390 1.00 0.00 H +ATOM 3750 CB MET A 245 68.480 74.470 28.080 1.00 0.00 C +ATOM 3751 HB3 MET A 245 69.270 74.090 28.730 1.00 0.00 H +ATOM 3752 HB2 MET A 245 68.280 75.510 28.340 1.00 0.00 H +ATOM 3753 CG MET A 245 67.220 73.640 28.290 1.00 0.00 C +ATOM 3754 HG3 MET A 245 66.760 73.890 29.260 1.00 0.00 H +ATOM 3755 HG2 MET A 245 66.450 73.950 27.560 1.00 0.00 H +ATOM 3756 SD MET A 245 67.510 71.860 28.170 1.00 0.00 S +ATOM 3757 CE MET A 245 68.760 71.430 29.420 1.00 0.00 C +ATOM 3758 HE1 MET A 245 69.740 71.730 29.070 1.00 0.00 H +ATOM 3759 HE2 MET A 245 68.530 71.930 30.350 1.00 0.00 H +ATOM 3760 HE3 MET A 245 68.750 70.350 29.580 1.00 0.00 H +ATOM 3761 C MET A 245 67.960 74.980 25.610 1.00 0.00 C +ATOM 3762 O MET A 245 67.140 74.260 25.070 1.00 0.00 O +ATOM 3763 N ASP A 246 68.170 76.210 25.130 1.00 0.00 N +ATOM 3764 H ASP A 246 68.950 76.720 25.520 1.00 0.00 H +ATOM 3765 CA ASP A 246 67.450 76.940 24.110 1.00 0.00 C +ATOM 3766 HA ASP A 246 66.390 76.750 24.280 1.00 0.00 H +ATOM 3767 CB ASP A 246 67.640 78.450 24.130 1.00 0.00 C +ATOM 3768 HB3 ASP A 246 67.280 78.810 23.260 1.00 0.00 H +ATOM 3769 HB2 ASP A 246 67.100 78.800 24.910 1.00 0.00 H +ATOM 3770 CG ASP A 246 69.060 79.000 24.280 1.00 0.00 C +ATOM 3771 OD1 ASP A 246 69.910 78.390 24.970 1.00 0.00 O +ATOM 3772 OD2 ASP A 246 69.370 80.060 23.710 1.00 0.00 O +ATOM 3773 C ASP A 246 67.760 76.440 22.700 1.00 0.00 C +ATOM 3774 O ASP A 246 66.850 76.230 21.900 1.00 0.00 O +ATOM 3775 N GLU A 247 69.030 76.060 22.530 1.00 0.00 N +ATOM 3776 H GLU A 247 69.670 76.100 23.310 1.00 0.00 H +ATOM 3777 CA GLU A 247 69.540 75.570 21.270 1.00 0.00 C +ATOM 3778 HA GLU A 247 69.240 76.240 20.470 1.00 0.00 H +ATOM 3779 CB GLU A 247 71.070 75.590 21.390 1.00 0.00 C +ATOM 3780 HB3 GLU A 247 71.320 75.190 22.330 1.00 0.00 H +ATOM 3781 HB2 GLU A 247 71.460 75.010 20.620 1.00 0.00 H +ATOM 3782 CG GLU A 247 71.680 76.980 21.300 1.00 0.00 C +ATOM 3783 HG3 GLU A 247 71.530 77.330 20.330 1.00 0.00 H +ATOM 3784 HG2 GLU A 247 71.170 77.600 21.960 1.00 0.00 H +ATOM 3785 CD GLU A 247 73.170 77.070 21.610 1.00 0.00 C +ATOM 3786 OE1 GLU A 247 73.830 76.020 21.700 1.00 0.00 O +ATOM 3787 OE2 GLU A 247 73.680 78.200 21.800 1.00 0.00 O +ATOM 3788 C GLU A 247 69.010 74.170 20.990 1.00 0.00 C +ATOM 3789 O GLU A 247 68.470 73.940 19.910 1.00 0.00 O +ATOM 3790 N ARG A 248 69.070 73.260 21.970 1.00 0.00 N +ATOM 3791 H ARG A 248 69.520 73.440 22.850 1.00 0.00 H +ATOM 3792 CA ARG A 248 68.440 71.980 21.710 1.00 0.00 C +ATOM 3793 HA ARG A 248 68.810 71.580 20.760 1.00 0.00 H +ATOM 3794 CB ARG A 248 68.830 71.040 22.840 1.00 0.00 C +ATOM 3795 HB3 ARG A 248 68.820 71.580 23.760 1.00 0.00 H +ATOM 3796 HB2 ARG A 248 68.130 70.230 22.880 1.00 0.00 H +ATOM 3797 CG ARG A 248 70.230 70.450 22.630 1.00 0.00 C +ATOM 3798 HG3 ARG A 248 70.350 70.110 21.570 1.00 0.00 H +ATOM 3799 HG2 ARG A 248 71.010 71.220 22.840 1.00 0.00 H +ATOM 3800 CD ARG A 248 70.360 69.270 23.590 1.00 0.00 C +ATOM 3801 HD3 ARG A 248 69.560 68.590 23.410 1.00 0.00 H +ATOM 3802 HD2 ARG A 248 71.280 68.770 23.390 1.00 0.00 H +ATOM 3803 NE ARG A 248 70.330 69.680 24.990 1.00 0.00 N +ATOM 3804 HE ARG A 248 69.490 69.450 25.510 1.00 0.00 H +ATOM 3805 CZ ARG A 248 71.310 70.320 25.630 1.00 0.00 C +ATOM 3806 NH1 ARG A 248 72.530 70.630 25.160 1.00 0.00 N +ATOM 3807 HH11 ARG A 248 72.780 70.370 24.220 1.00 0.00 H +ATOM 3808 HH12 ARG A 248 73.190 71.120 25.740 1.00 0.00 H +ATOM 3809 NH2 ARG A 248 71.130 70.740 26.900 1.00 0.00 N +ATOM 3810 HH21 ARG A 248 70.260 70.570 27.360 1.00 0.00 H +ATOM 3811 HH22 ARG A 248 71.880 71.230 27.380 1.00 0.00 H +ATOM 3812 C ARG A 248 66.930 72.090 21.660 1.00 0.00 C +ATOM 3813 O ARG A 248 66.330 71.370 20.870 1.00 0.00 O +ATOM 3814 N ASN A 249 66.230 73.010 22.340 1.00 0.00 N +ATOM 3815 H ASN A 249 66.730 73.570 23.020 1.00 0.00 H +ATOM 3816 CA ASN A 249 64.810 73.290 22.210 1.00 0.00 C +ATOM 3817 HA ASN A 249 64.290 72.360 22.440 1.00 0.00 H +ATOM 3818 CB ASN A 249 64.490 74.270 23.330 1.00 0.00 C +ATOM 3819 HB3 ASN A 249 65.310 74.950 23.450 1.00 0.00 H +ATOM 3820 HB2 ASN A 249 63.620 74.840 23.060 1.00 0.00 H +ATOM 3821 CG ASN A 249 64.220 73.580 24.660 1.00 0.00 C +ATOM 3822 OD1 ASN A 249 64.190 72.350 24.760 1.00 0.00 O +ATOM 3823 ND2 ASN A 249 63.890 74.360 25.700 1.00 0.00 N +ATOM 3824 HD21 ASN A 249 63.830 75.360 25.580 1.00 0.00 H +ATOM 3825 HD22 ASN A 249 63.700 73.940 26.600 1.00 0.00 H +ATOM 3826 C ASN A 249 64.340 73.740 20.840 1.00 0.00 C +ATOM 3827 O ASN A 249 63.470 73.130 20.220 1.00 0.00 O +ATOM 3828 N ARG A 250 65.020 74.720 20.230 1.00 0.00 N +ATOM 3829 H ARG A 250 65.730 75.170 20.790 1.00 0.00 H +ATOM 3830 CA ARG A 250 64.920 75.250 18.890 1.00 0.00 C +ATOM 3831 HA ARG A 250 63.920 75.660 18.750 1.00 0.00 H +ATOM 3832 CB ARG A 250 65.940 76.350 18.590 1.00 0.00 C +ATOM 3833 HB3 ARG A 250 66.940 76.030 18.910 1.00 0.00 H +ATOM 3834 HB2 ARG A 250 65.960 76.560 17.510 1.00 0.00 H +ATOM 3835 CG ARG A 250 65.520 77.600 19.370 1.00 0.00 C +ATOM 3836 HG3 ARG A 250 64.710 78.150 18.820 1.00 0.00 H +ATOM 3837 HG2 ARG A 250 65.130 77.320 20.380 1.00 0.00 H +ATOM 3838 CD ARG A 250 66.770 78.460 19.490 1.00 0.00 C +ATOM 3839 HD3 ARG A 250 67.620 77.850 19.840 1.00 0.00 H +ATOM 3840 HD2 ARG A 250 67.050 78.860 18.490 1.00 0.00 H +ATOM 3841 NE ARG A 250 66.520 79.560 20.420 1.00 0.00 N +ATOM 3842 HE ARG A 250 65.580 79.650 20.770 1.00 0.00 H +ATOM 3843 CZ ARG A 250 67.450 80.440 20.820 1.00 0.00 C +ATOM 3844 NH1 ARG A 250 68.690 80.310 20.320 1.00 0.00 N +ATOM 3845 HH11 ARG A 250 68.890 79.570 19.670 1.00 0.00 H +ATOM 3846 HH12 ARG A 250 69.410 80.950 20.600 1.00 0.00 H +ATOM 3847 NH2 ARG A 250 67.050 81.420 21.640 1.00 0.00 N +ATOM 3848 HH21 ARG A 250 66.090 81.480 21.930 1.00 0.00 H +ATOM 3849 HH22 ARG A 250 67.720 82.110 21.970 1.00 0.00 H +ATOM 3850 C ARG A 250 65.150 74.160 17.860 1.00 0.00 C +ATOM 3851 O ARG A 250 64.510 74.100 16.800 1.00 0.00 O +ATOM 3852 N GLN A 251 66.200 73.370 18.040 1.00 0.00 N +ATOM 3853 H GLN A 251 66.790 73.430 18.860 1.00 0.00 H +ATOM 3854 CA GLN A 251 66.500 72.380 17.010 1.00 0.00 C +ATOM 3855 HA GLN A 251 66.720 72.920 16.090 1.00 0.00 H +ATOM 3856 CB GLN A 251 67.770 71.630 17.420 1.00 0.00 C +ATOM 3857 HB3 GLN A 251 68.410 72.290 18.010 1.00 0.00 H +ATOM 3858 HB2 GLN A 251 67.500 70.770 18.020 1.00 0.00 H +ATOM 3859 CG GLN A 251 68.520 71.170 16.170 1.00 0.00 C +ATOM 3860 HG3 GLN A 251 69.330 70.530 16.460 1.00 0.00 H +ATOM 3861 HG2 GLN A 251 67.850 70.600 15.550 1.00 0.00 H +ATOM 3862 CD GLN A 251 69.060 72.350 15.370 1.00 0.00 C +ATOM 3863 OE1 GLN A 251 68.740 72.440 14.190 1.00 0.00 O +ATOM 3864 NE2 GLN A 251 69.810 73.230 16.040 1.00 0.00 N +ATOM 3865 HE21 GLN A 251 69.980 73.090 17.030 1.00 0.00 H +ATOM 3866 HE22 GLN A 251 70.200 74.020 15.570 1.00 0.00 H +ATOM 3867 C GLN A 251 65.410 71.360 16.720 1.00 0.00 C +ATOM 3868 O GLN A 251 65.130 71.060 15.560 1.00 0.00 O +ATOM 3869 N ILE A 252 64.830 70.850 17.810 1.00 0.00 N +ATOM 3870 H ILE A 252 65.210 71.070 18.720 1.00 0.00 H +ATOM 3871 CA ILE A 252 63.670 69.990 17.760 1.00 0.00 C +ATOM 3872 HA ILE A 252 63.920 69.120 17.150 1.00 0.00 H +ATOM 3873 CB ILE A 252 63.380 69.530 19.190 1.00 0.00 C +ATOM 3874 HB ILE A 252 63.470 70.390 19.860 1.00 0.00 H +ATOM 3875 CG2 ILE A 252 61.960 68.980 19.270 1.00 0.00 C +ATOM 3876 HG21 ILE A 252 61.250 69.800 19.270 1.00 0.00 H +ATOM 3877 HG22 ILE A 252 61.770 68.340 18.400 1.00 0.00 H +ATOM 3878 HG23 ILE A 252 61.850 68.390 20.180 1.00 0.00 H +ATOM 3879 CG1 ILE A 252 64.340 68.440 19.650 1.00 0.00 C +ATOM 3880 HG13 ILE A 252 64.140 67.650 19.100 1.00 0.00 H +ATOM 3881 HG12 ILE A 252 65.250 68.790 19.490 1.00 0.00 H +ATOM 3882 CD1 ILE A 252 64.320 67.960 21.100 1.00 0.00 C +ATOM 3883 HD11 ILE A 252 65.150 67.270 21.260 1.00 0.00 H +ATOM 3884 HD12 ILE A 252 64.420 68.820 21.760 1.00 0.00 H +ATOM 3885 HD13 ILE A 252 63.380 67.450 21.300 1.00 0.00 H +ATOM 3886 C ILE A 252 62.460 70.680 17.150 1.00 0.00 C +ATOM 3887 O ILE A 252 61.850 70.160 16.220 1.00 0.00 O +ATOM 3888 N ALA A 253 62.190 71.910 17.580 1.00 0.00 N +ATOM 3889 H ALA A 253 62.760 72.290 18.320 1.00 0.00 H +ATOM 3890 CA ALA A 253 61.140 72.770 17.070 1.00 0.00 C +ATOM 3891 HA ALA A 253 60.210 72.250 17.260 1.00 0.00 H +ATOM 3892 CB ALA A 253 61.070 74.080 17.860 1.00 0.00 C +ATOM 3893 HB1 ALA A 253 60.260 74.690 17.470 1.00 0.00 H +ATOM 3894 HB2 ALA A 253 60.880 73.850 18.910 1.00 0.00 H +ATOM 3895 HB3 ALA A 253 62.010 74.620 17.770 1.00 0.00 H +ATOM 3896 C ALA A 253 61.170 73.060 15.580 1.00 0.00 C +ATOM 3897 O ALA A 253 60.110 73.110 14.950 1.00 0.00 O +ATOM 3898 N GLU A 254 62.300 73.360 14.940 1.00 0.00 N +ATOM 3899 H GLU A 254 63.150 73.500 15.480 1.00 0.00 H +ATOM 3900 CA GLU A 254 62.380 73.500 13.500 1.00 0.00 C +ATOM 3901 HA GLU A 254 61.600 74.190 13.170 1.00 0.00 H +ATOM 3902 CB GLU A 254 63.740 74.070 13.120 1.00 0.00 C +ATOM 3903 HB3 GLU A 254 64.460 73.490 13.580 1.00 0.00 H +ATOM 3904 HB2 GLU A 254 63.820 74.020 12.090 1.00 0.00 H +ATOM 3905 CG GLU A 254 63.970 75.520 13.530 1.00 0.00 C +ATOM 3906 HG3 GLU A 254 64.110 75.580 14.610 1.00 0.00 H +ATOM 3907 HG2 GLU A 254 64.890 75.900 13.060 1.00 0.00 H +ATOM 3908 CD GLU A 254 62.790 76.390 13.110 1.00 0.00 C +ATOM 3909 OE1 GLU A 254 62.690 76.570 11.880 1.00 0.00 O +ATOM 3910 OE2 GLU A 254 62.010 76.640 14.050 1.00 0.00 O +ATOM 3911 C GLU A 254 62.170 72.150 12.840 1.00 0.00 C +ATOM 3912 O GLU A 254 61.630 72.120 11.740 1.00 0.00 O +ATOM 3913 N ILE A 255 62.470 70.990 13.440 1.00 0.00 N +ATOM 3914 H ILE A 255 62.920 70.990 14.340 1.00 0.00 H +ATOM 3915 CA ILE A 255 62.170 69.720 12.820 1.00 0.00 C +ATOM 3916 HA ILE A 255 62.440 69.760 11.770 1.00 0.00 H +ATOM 3917 CB ILE A 255 63.080 68.710 13.520 1.00 0.00 C +ATOM 3918 HB ILE A 255 63.000 68.850 14.600 1.00 0.00 H +ATOM 3919 CG2 ILE A 255 62.650 67.280 13.170 1.00 0.00 C +ATOM 3920 HG21 ILE A 255 61.740 67.030 13.730 1.00 0.00 H +ATOM 3921 HG22 ILE A 255 62.450 67.210 12.110 1.00 0.00 H +ATOM 3922 HG23 ILE A 255 63.440 66.590 13.440 1.00 0.00 H +ATOM 3923 CG1 ILE A 255 64.530 68.930 13.100 1.00 0.00 C +ATOM 3924 HG13 ILE A 255 64.620 68.570 12.160 1.00 0.00 H +ATOM 3925 HG12 ILE A 255 64.700 69.930 13.130 1.00 0.00 H +ATOM 3926 CD1 ILE A 255 65.610 68.270 13.950 1.00 0.00 C +ATOM 3927 HD11 ILE A 255 66.240 67.650 13.310 1.00 0.00 H +ATOM 3928 HD12 ILE A 255 66.210 69.030 14.430 1.00 0.00 H +ATOM 3929 HD13 ILE A 255 65.140 67.640 14.710 1.00 0.00 H +ATOM 3930 C ILE A 255 60.690 69.400 12.940 1.00 0.00 C +ATOM 3931 O ILE A 255 60.010 69.030 11.970 1.00 0.00 O +ATOM 3932 N GLY A 256 60.060 69.610 14.100 1.00 0.00 N +ATOM 3933 H GLY A 256 60.620 69.770 14.920 1.00 0.00 H +ATOM 3934 CA GLY A 256 58.630 69.640 14.280 1.00 0.00 C +ATOM 3935 HA3 GLY A 256 58.270 68.640 14.270 1.00 0.00 H +ATOM 3936 HA2 GLY A 256 58.420 70.080 15.220 1.00 0.00 H +ATOM 3937 C GLY A 256 57.890 70.420 13.210 1.00 0.00 C +ATOM 3938 O GLY A 256 56.940 70.000 12.550 1.00 0.00 O +ATOM 3939 N ALA A 257 58.410 71.640 13.010 1.00 0.00 N +ATOM 3940 H ALA A 257 59.160 71.990 13.580 1.00 0.00 H +ATOM 3941 CA ALA A 257 57.880 72.470 11.940 1.00 0.00 C +ATOM 3942 HA ALA A 257 56.800 72.530 12.130 1.00 0.00 H +ATOM 3943 CB ALA A 257 58.400 73.900 12.050 1.00 0.00 C +ATOM 3944 HB1 ALA A 257 58.120 74.320 13.010 1.00 0.00 H +ATOM 3945 HB2 ALA A 257 59.490 73.890 11.950 1.00 0.00 H +ATOM 3946 HB3 ALA A 257 57.970 74.500 11.250 1.00 0.00 H +ATOM 3947 C ALA A 257 58.010 71.880 10.540 1.00 0.00 C +ATOM 3948 O ALA A 257 57.070 71.730 9.770 1.00 0.00 O +ATOM 3949 N SER A 258 59.190 71.370 10.180 1.00 0.00 N +ATOM 3950 H SER A 258 59.970 71.530 10.800 1.00 0.00 H +ATOM 3951 CA SER A 258 59.510 70.590 9.000 1.00 0.00 C +ATOM 3952 HA SER A 258 59.380 71.270 8.160 1.00 0.00 H +ATOM 3953 CB SER A 258 60.980 70.200 9.010 1.00 0.00 C +ATOM 3954 HB3 SER A 258 61.570 71.050 9.320 1.00 0.00 H +ATOM 3955 HB2 SER A 258 61.130 69.380 9.690 1.00 0.00 H +ATOM 3956 OG SER A 258 61.390 69.800 7.720 1.00 0.00 O +ATOM 3957 HG SER A 258 62.080 70.400 7.420 1.00 0.00 H +ATOM 3958 C SER A 258 58.540 69.440 8.770 1.00 0.00 C +ATOM 3959 O SER A 258 57.920 69.300 7.720 1.00 0.00 O +ATOM 3960 N LEU A 259 58.350 68.540 9.740 1.00 0.00 N +ATOM 3961 H LEU A 259 58.790 68.660 10.640 1.00 0.00 H +ATOM 3962 CA LEU A 259 57.530 67.370 9.520 1.00 0.00 C +ATOM 3963 HA LEU A 259 57.930 66.940 8.600 1.00 0.00 H +ATOM 3964 CB LEU A 259 57.720 66.270 10.550 1.00 0.00 C +ATOM 3965 HB3 LEU A 259 57.350 65.380 10.150 1.00 0.00 H +ATOM 3966 HB2 LEU A 259 58.740 66.190 10.760 1.00 0.00 H +ATOM 3967 CG LEU A 259 56.990 66.510 11.870 1.00 0.00 C +ATOM 3968 HG LEU A 259 56.830 67.590 11.940 1.00 0.00 H +ATOM 3969 CD1 LEU A 259 55.630 65.860 12.090 1.00 0.00 C +ATOM 3970 HD11 LEU A 259 55.010 66.000 11.210 1.00 0.00 H +ATOM 3971 HD12 LEU A 259 55.770 64.790 12.280 1.00 0.00 H +ATOM 3972 HD13 LEU A 259 55.140 66.310 12.950 1.00 0.00 H +ATOM 3973 CD2 LEU A 259 57.930 66.140 13.020 1.00 0.00 C +ATOM 3974 HD21 LEU A 259 58.120 65.070 13.000 1.00 0.00 H +ATOM 3975 HD22 LEU A 259 58.870 66.680 12.910 1.00 0.00 H +ATOM 3976 HD23 LEU A 259 57.460 66.410 13.970 1.00 0.00 H +ATOM 3977 C LEU A 259 56.070 67.660 9.180 1.00 0.00 C +ATOM 3978 O LEU A 259 55.410 66.790 8.610 1.00 0.00 O +ATOM 3979 N ILE A 260 55.610 68.890 9.370 1.00 0.00 N +ATOM 3980 H ILE A 260 56.240 69.610 9.680 1.00 0.00 H +ATOM 3981 CA ILE A 260 54.230 69.280 9.160 1.00 0.00 C +ATOM 3982 HA ILE A 260 53.580 68.410 9.200 1.00 0.00 H +ATOM 3983 CB ILE A 260 53.820 70.290 10.230 1.00 0.00 C +ATOM 3984 HB ILE A 260 54.540 71.110 10.170 1.00 0.00 H +ATOM 3985 CG2 ILE A 260 52.440 70.910 10.020 1.00 0.00 C +ATOM 3986 HG21 ILE A 260 52.040 71.250 10.980 1.00 0.00 H +ATOM 3987 HG22 ILE A 260 52.520 71.770 9.350 1.00 0.00 H +ATOM 3988 HG23 ILE A 260 51.770 70.170 9.590 1.00 0.00 H +ATOM 3989 CG1 ILE A 260 53.890 69.740 11.650 1.00 0.00 C +ATOM 3990 HG13 ILE A 260 54.810 69.310 11.750 1.00 0.00 H +ATOM 3991 HG12 ILE A 260 53.770 70.530 12.280 1.00 0.00 H +ATOM 3992 CD1 ILE A 260 52.860 68.690 12.040 1.00 0.00 C +ATOM 3993 HD11 ILE A 260 53.140 68.240 12.990 1.00 0.00 H +ATOM 3994 HD12 ILE A 260 51.880 69.160 12.140 1.00 0.00 H +ATOM 3995 HD13 ILE A 260 52.810 67.920 11.270 1.00 0.00 H +ATOM 3996 C ILE A 260 53.990 70.060 7.870 1.00 0.00 C +ATOM 3997 O ILE A 260 52.940 69.910 7.240 1.00 0.00 O +ATOM 3998 N LYS A 261 55.070 70.710 7.430 1.00 0.00 N +ATOM 3999 H LYS A 261 55.890 70.780 8.030 1.00 0.00 H +ATOM 4000 CA LYS A 261 55.140 71.320 6.120 1.00 0.00 C +ATOM 4001 HA LYS A 261 54.260 71.950 5.990 1.00 0.00 H +ATOM 4002 CB LYS A 261 56.390 72.190 5.990 1.00 0.00 C +ATOM 4003 HB3 LYS A 261 56.600 72.580 6.940 1.00 0.00 H +ATOM 4004 HB2 LYS A 261 57.170 71.580 5.650 1.00 0.00 H +ATOM 4005 CG LYS A 261 56.220 73.350 5.020 1.00 0.00 C +ATOM 4006 HG3 LYS A 261 56.220 72.960 4.010 1.00 0.00 H +ATOM 4007 HG2 LYS A 261 55.290 73.850 5.220 1.00 0.00 H +ATOM 4008 CD LYS A 261 57.370 74.350 5.160 1.00 0.00 C +ATOM 4009 HD3 LYS A 261 57.250 74.830 6.080 1.00 0.00 H +ATOM 4010 HD2 LYS A 261 58.260 73.820 5.130 1.00 0.00 H +ATOM 4011 CE LYS A 261 57.430 75.420 4.080 1.00 0.00 C +ATOM 4012 HE3 LYS A 261 57.720 74.970 3.170 1.00 0.00 H +ATOM 4013 HE2 LYS A 261 56.460 75.830 3.960 1.00 0.00 H +ATOM 4014 NZ LYS A 261 58.370 76.520 4.370 1.00 0.00 N +ATOM 4015 HZ1 LYS A 261 58.410 77.140 3.580 1.00 0.00 H +ATOM 4016 HZ2 LYS A 261 58.050 77.030 5.180 1.00 0.00 H +ATOM 4017 HZ3 LYS A 261 59.290 76.140 4.550 1.00 0.00 H +ATOM 4018 C LYS A 261 55.170 70.290 4.990 1.00 0.00 C +ATOM 4019 O LYS A 261 54.950 70.680 3.850 1.00 0.00 O +ATOM 4020 N HIS A 262 55.460 69.040 5.350 1.00 0.00 N +ATOM 4021 H HIS A 262 55.630 68.790 6.310 1.00 0.00 H +ATOM 4022 CA HIS A 262 55.520 68.030 4.310 1.00 0.00 C +ATOM 4023 HA HIS A 262 55.210 68.440 3.350 1.00 0.00 H +ATOM 4024 CB HIS A 262 56.970 67.570 4.260 1.00 0.00 C +ATOM 4025 HB3 HIS A 262 57.310 67.370 5.260 1.00 0.00 H +ATOM 4026 HB2 HIS A 262 57.030 66.630 3.740 1.00 0.00 H +ATOM 4027 CG HIS A 262 57.920 68.540 3.610 1.00 0.00 C +ATOM 4028 ND1 HIS A 262 57.820 68.960 2.290 1.00 0.00 N +ATOM 4029 CE1 HIS A 262 58.650 70.010 2.290 1.00 0.00 C +ATOM 4030 HE1 HIS A 262 58.850 70.570 1.390 1.00 0.00 H +ATOM 4031 NE2 HIS A 262 59.250 70.320 3.460 1.00 0.00 N +ATOM 4032 HE2 HIS A 262 59.950 71.010 3.640 1.00 0.00 H +ATOM 4033 CD2 HIS A 262 58.650 69.440 4.340 1.00 0.00 C +ATOM 4034 HD2 HIS A 262 58.740 69.470 5.420 1.00 0.00 H +ATOM 4035 C HIS A 262 54.630 66.850 4.700 1.00 0.00 C +ATOM 4036 O HIS A 262 54.790 65.740 4.220 1.00 0.00 O +ATOM 4037 N TRP A 263 53.670 67.040 5.610 1.00 0.00 N +ATOM 4038 H TRP A 263 53.630 67.930 6.100 1.00 0.00 H +ATOM 4039 CA TRP A 263 52.650 66.070 5.970 1.00 0.00 C +ATOM 4040 HA TRP A 263 53.140 65.310 6.570 1.00 0.00 H +ATOM 4041 CB TRP A 263 51.740 66.860 6.900 1.00 0.00 C +ATOM 4042 HB3 TRP A 263 52.350 67.420 7.590 1.00 0.00 H +ATOM 4043 HB2 TRP A 263 51.240 67.630 6.340 1.00 0.00 H +ATOM 4044 CG TRP A 263 50.720 66.080 7.670 1.00 0.00 C +ATOM 4045 CD1 TRP A 263 49.420 65.930 7.340 1.00 0.00 C +ATOM 4046 HD1 TRP A 263 48.900 66.360 6.500 1.00 0.00 H +ATOM 4047 NE1 TRP A 263 48.900 65.110 8.320 1.00 0.00 N +ATOM 4048 HE1 TRP A 263 47.940 64.800 8.270 1.00 0.00 H +ATOM 4049 CE2 TRP A 263 49.760 64.750 9.340 1.00 0.00 C +ATOM 4050 CZ2 TRP A 263 49.620 64.020 10.530 1.00 0.00 C +ATOM 4051 HZ2 TRP A 263 48.680 63.560 10.800 1.00 0.00 H +ATOM 4052 CH2 TRP A 263 50.750 63.920 11.360 1.00 0.00 C +ATOM 4053 HH2 TRP A 263 50.700 63.350 12.280 1.00 0.00 H +ATOM 4054 CZ3 TRP A 263 51.930 64.560 10.980 1.00 0.00 C +ATOM 4055 HZ3 TRP A 263 52.790 64.490 11.630 1.00 0.00 H +ATOM 4056 CE3 TRP A 263 52.060 65.290 9.790 1.00 0.00 C +ATOM 4057 HE3 TRP A 263 53.000 65.780 9.550 1.00 0.00 H +ATOM 4058 CD2 TRP A 263 50.960 65.390 8.930 1.00 0.00 C +ATOM 4059 C TRP A 263 51.860 65.350 4.880 1.00 0.00 C +ATOM 4060 O TRP A 263 51.280 66.060 4.040 1.00 0.00 O +ATOM 4061 OXT TRP A 263 51.890 64.100 4.810 1.00 0.00 O +TER 4062 TRP A 263 +ENDMDL +END diff --git a/tests/data/1NEP.pdb b/tests/data/1NEP.pdb new file mode 100644 index 0000000..ea0a967 --- /dev/null +++ b/tests/data/1NEP.pdb @@ -0,0 +1,2049 @@ +REMARK 1 CREATED WITH MDTraj 1.8.0, 2021-07-24 +CRYST1 67.648 67.648 67.648 60.00 60.00 90.00 P 1 1 +MODEL 0 +ATOM 1 N GLU A 1 60.770 54.030 16.100 1.00 0.00 N +ATOM 2 H GLU A 1 60.090 54.740 16.370 1.00 0.00 H +ATOM 3 H2 GLU A 1 61.110 54.220 15.180 1.00 0.00 H +ATOM 4 H3 GLU A 1 60.320 53.120 16.120 1.00 0.00 H +ATOM 5 CA GLU A 1 61.890 54.040 17.060 1.00 0.00 C +ATOM 6 HA GLU A 1 62.570 53.240 16.770 1.00 0.00 H +ATOM 7 CB GLU A 1 62.700 55.330 17.150 1.00 0.00 C +ATOM 8 HB3 GLU A 1 62.090 56.100 17.550 1.00 0.00 H +ATOM 9 HB2 GLU A 1 63.540 55.150 17.790 1.00 0.00 H +ATOM 10 CG GLU A 1 63.230 55.780 15.790 1.00 0.00 C +ATOM 11 HG3 GLU A 1 63.960 56.430 15.970 1.00 0.00 H +ATOM 12 HG2 GLU A 1 63.590 54.970 15.340 1.00 0.00 H +ATOM 13 CD GLU A 1 62.280 56.440 14.800 1.00 0.00 C +ATOM 14 OE1 GLU A 1 62.740 56.800 13.690 1.00 0.00 O +ATOM 15 OE2 GLU A 1 61.060 56.520 15.060 1.00 0.00 O +ATOM 16 C GLU A 1 61.340 53.700 18.440 1.00 0.00 C +ATOM 17 O GLU A 1 60.210 54.050 18.750 1.00 0.00 O +ATOM 18 N PRO A 2 62.110 53.000 19.270 1.00 0.00 N +ATOM 19 CD PRO A 2 63.310 52.320 18.840 1.00 0.00 C +ATOM 20 HD3 PRO A 2 63.160 51.780 17.840 1.00 0.00 H +ATOM 21 HD2 PRO A 2 64.190 53.040 18.700 1.00 0.00 H +ATOM 22 CG PRO A 2 63.570 51.330 19.980 1.00 0.00 C +ATOM 23 HG3 PRO A 2 63.110 50.350 19.750 1.00 0.00 H +ATOM 24 HG2 PRO A 2 64.660 51.190 20.130 1.00 0.00 H +ATOM 25 CB PRO A 2 62.940 51.930 21.240 1.00 0.00 C +ATOM 26 HB3 PRO A 2 62.550 51.120 21.950 1.00 0.00 H +ATOM 27 HB2 PRO A 2 63.690 52.570 21.830 1.00 0.00 H +ATOM 28 CA PRO A 2 61.800 52.770 20.670 1.00 0.00 C +ATOM 29 HA PRO A 2 60.860 52.230 20.750 1.00 0.00 H +ATOM 30 C PRO A 2 61.730 54.080 21.440 1.00 0.00 C +ATOM 31 O PRO A 2 62.650 54.900 21.390 1.00 0.00 O +ATOM 32 N VAL A 3 60.640 54.250 22.180 1.00 0.00 N +ATOM 33 H VAL A 3 59.950 53.510 22.270 1.00 0.00 H +ATOM 34 CA VAL A 3 60.390 55.500 22.890 1.00 0.00 C +ATOM 35 HA VAL A 3 61.200 56.180 22.630 1.00 0.00 H +ATOM 36 CB VAL A 3 59.080 56.160 22.500 1.00 0.00 C +ATOM 37 HB VAL A 3 58.980 57.030 23.160 1.00 0.00 H +ATOM 38 CG1 VAL A 3 59.210 56.720 21.090 1.00 0.00 C +ATOM 39 HG11 VAL A 3 59.880 57.580 21.100 1.00 0.00 H +ATOM 40 HG12 VAL A 3 59.610 55.950 20.430 1.00 0.00 H +ATOM 41 HG13 VAL A 3 58.230 57.040 20.730 1.00 0.00 H +ATOM 42 CG2 VAL A 3 57.800 55.350 22.700 1.00 0.00 C +ATOM 43 HG21 VAL A 3 57.880 54.410 22.160 1.00 0.00 H +ATOM 44 HG22 VAL A 3 57.660 55.150 23.770 1.00 0.00 H +ATOM 45 HG23 VAL A 3 56.950 55.920 22.330 1.00 0.00 H +ATOM 46 C VAL A 3 60.350 55.400 24.410 1.00 0.00 C +ATOM 47 O VAL A 3 60.040 54.330 24.930 1.00 0.00 O +ATOM 48 N LYS A 4 60.580 56.500 25.130 1.00 0.00 N +ATOM 49 H LYS A 4 60.970 57.310 24.660 1.00 0.00 H +ATOM 50 CA LYS A 4 60.310 56.650 26.550 1.00 0.00 C +ATOM 51 HA LYS A 4 60.640 55.740 27.040 1.00 0.00 H +ATOM 52 CB LYS A 4 60.980 57.830 27.240 1.00 0.00 C +ATOM 53 HB3 LYS A 4 60.650 58.670 26.780 1.00 0.00 H +ATOM 54 HB2 LYS A 4 60.700 57.800 28.220 1.00 0.00 H +ATOM 55 CG LYS A 4 62.500 57.880 27.210 1.00 0.00 C +ATOM 56 HG3 LYS A 4 62.820 57.960 26.200 1.00 0.00 H +ATOM 57 HG2 LYS A 4 62.820 58.720 27.770 1.00 0.00 H +ATOM 58 CD LYS A 4 63.140 56.630 27.820 1.00 0.00 C +ATOM 59 HD3 LYS A 4 62.850 56.550 28.850 1.00 0.00 H +ATOM 60 HD2 LYS A 4 62.800 55.770 27.280 1.00 0.00 H +ATOM 61 CE LYS A 4 64.670 56.700 27.730 1.00 0.00 C +ATOM 62 HE3 LYS A 4 64.950 57.020 26.740 1.00 0.00 H +ATOM 63 HE2 LYS A 4 65.030 57.430 28.440 1.00 0.00 H +ATOM 64 NZ LYS A 4 65.290 55.400 28.010 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 66.270 55.430 27.750 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 65.220 55.190 29.000 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 64.820 54.670 27.490 1.00 0.00 H +ATOM 68 C LYS A 4 58.810 56.780 26.790 1.00 0.00 C +ATOM 69 O LYS A 4 58.120 57.420 26.000 1.00 0.00 O +ATOM 70 N PHE A 5 58.280 56.210 27.880 1.00 0.00 N +ATOM 71 H PHE A 5 58.940 55.790 28.530 1.00 0.00 H +ATOM 72 CA PHE A 5 56.890 56.090 28.270 1.00 0.00 C +ATOM 73 HA PHE A 5 56.420 57.030 27.990 1.00 0.00 H +ATOM 74 CB PHE A 5 56.270 55.020 27.390 1.00 0.00 C +ATOM 75 HB3 PHE A 5 55.180 55.040 27.500 1.00 0.00 H +ATOM 76 HB2 PHE A 5 56.440 55.260 26.340 1.00 0.00 H +ATOM 77 CG PHE A 5 56.770 53.620 27.680 1.00 0.00 C +ATOM 78 CD1 PHE A 5 56.560 52.940 28.880 1.00 0.00 C +ATOM 79 HD1 PHE A 5 55.870 53.330 29.620 1.00 0.00 H +ATOM 80 CE1 PHE A 5 57.260 51.750 29.140 1.00 0.00 C +ATOM 81 HE1 PHE A 5 57.060 51.220 30.060 1.00 0.00 H +ATOM 82 CZ PHE A 5 58.190 51.230 28.240 1.00 0.00 C +ATOM 83 HZ PHE A 5 58.680 50.290 28.440 1.00 0.00 H +ATOM 84 CE2 PHE A 5 58.480 51.950 27.080 1.00 0.00 C +ATOM 85 HE2 PHE A 5 59.270 51.630 26.410 1.00 0.00 H +ATOM 86 CD2 PHE A 5 57.730 53.100 26.800 1.00 0.00 C +ATOM 87 HD2 PHE A 5 57.900 53.610 25.870 1.00 0.00 H +ATOM 88 C PHE A 5 56.700 55.960 29.770 1.00 0.00 C +ATOM 89 O PHE A 5 57.670 55.820 30.520 1.00 0.00 O +ATOM 90 N LYS A 6 55.420 56.090 30.140 1.00 0.00 N +ATOM 91 H LYS A 6 54.720 56.270 29.440 1.00 0.00 H +ATOM 92 CA LYS A 6 54.990 55.980 31.520 1.00 0.00 C +ATOM 93 HA LYS A 6 55.850 55.730 32.130 1.00 0.00 H +ATOM 94 CB LYS A 6 54.510 57.380 31.920 1.00 0.00 C +ATOM 95 HB3 LYS A 6 55.340 57.980 31.950 1.00 0.00 H +ATOM 96 HB2 LYS A 6 53.840 57.690 31.210 1.00 0.00 H +ATOM 97 CG LYS A 6 53.810 57.490 33.270 1.00 0.00 C +ATOM 98 HG3 LYS A 6 53.170 56.630 33.410 1.00 0.00 H +ATOM 99 HG2 LYS A 6 54.560 57.500 34.050 1.00 0.00 H +ATOM 100 CD LYS A 6 52.980 58.760 33.350 1.00 0.00 C +ATOM 101 HD3 LYS A 6 52.300 58.770 32.530 1.00 0.00 H +ATOM 102 HD2 LYS A 6 52.440 58.770 34.270 1.00 0.00 H +ATOM 103 CE LYS A 6 53.850 60.020 33.280 1.00 0.00 C +ATOM 104 HE3 LYS A 6 54.570 60.010 34.110 1.00 0.00 H +ATOM 105 HE2 LYS A 6 54.430 60.020 32.350 1.00 0.00 H +ATOM 106 NZ LYS A 6 53.010 61.220 33.360 1.00 0.00 N +ATOM 107 HZ1 LYS A 6 52.430 61.280 32.530 1.00 0.00 H +ATOM 108 HZ2 LYS A 6 52.430 61.180 34.180 1.00 0.00 H +ATOM 109 HZ3 LYS A 6 53.600 62.040 33.410 1.00 0.00 H +ATOM 110 C LYS A 6 53.950 54.880 31.680 1.00 0.00 C +ATOM 111 O LYS A 6 53.100 54.710 30.820 1.00 0.00 O +ATOM 112 N ASP A 7 54.060 54.110 32.770 1.00 0.00 N +ATOM 113 H ASP A 7 54.840 54.250 33.410 1.00 0.00 H +ATOM 114 CA ASP A 7 53.100 53.080 33.080 1.00 0.00 C +ATOM 115 HA ASP A 7 52.760 52.640 32.140 1.00 0.00 H +ATOM 116 CB ASP A 7 53.780 51.980 33.890 1.00 0.00 C +ATOM 117 HB3 ASP A 7 54.880 51.890 33.620 1.00 0.00 H +ATOM 118 HB2 ASP A 7 53.750 52.210 35.000 1.00 0.00 H +ATOM 119 CG ASP A 7 53.030 50.690 33.570 1.00 0.00 C +ATOM 120 OD1 ASP A 7 51.900 50.550 34.090 1.00 0.00 O +ATOM 121 OD2 ASP A 7 53.580 49.800 32.890 1.00 0.00 O +ATOM 122 C ASP A 7 51.880 53.550 33.850 1.00 0.00 C +ATOM 123 O ASP A 7 51.980 54.320 34.800 1.00 0.00 O +ATOM 124 N CYS A 8 50.680 53.190 33.390 1.00 0.00 N +ATOM 125 H CYS A 8 50.640 52.600 32.580 1.00 0.00 H +ATOM 126 CA CYS A 8 49.390 53.570 33.950 1.00 0.00 C +ATOM 127 HA CYS A 8 49.540 54.240 34.790 1.00 0.00 H +ATOM 128 CB CYS A 8 48.590 54.280 32.860 1.00 0.00 C +ATOM 129 HB3 CYS A 8 47.650 54.390 33.200 1.00 0.00 H +ATOM 130 HB2 CYS A 8 48.970 55.220 32.770 1.00 0.00 H +ATOM 131 SG CYS A 8 48.480 53.590 31.190 1.00 0.00 S +ATOM 132 C CYS A 8 48.610 52.340 34.400 1.00 0.00 C +ATOM 133 O CYS A 8 47.410 52.450 34.650 1.00 0.00 O +ATOM 134 N GLY A 9 49.230 51.180 34.590 1.00 0.00 N +ATOM 135 H GLY A 9 50.190 51.120 34.280 1.00 0.00 H +ATOM 136 CA GLY A 9 48.730 49.950 35.190 1.00 0.00 C +ATOM 137 HA3 GLY A 9 49.290 49.770 36.070 1.00 0.00 H +ATOM 138 HA2 GLY A 9 47.710 50.090 35.430 1.00 0.00 H +ATOM 139 C GLY A 9 48.860 48.740 34.280 1.00 0.00 C +ATOM 140 O GLY A 9 47.860 48.070 34.020 1.00 0.00 O +ATOM 141 N SER A 10 50.080 48.420 33.850 1.00 0.00 N +ATOM 142 H SER A 10 50.880 49.010 34.040 1.00 0.00 H +ATOM 143 CA SER A 10 50.260 47.190 33.110 1.00 0.00 C +ATOM 144 HA SER A 10 49.480 47.090 32.350 1.00 0.00 H +ATOM 145 CB SER A 10 51.630 47.260 32.450 1.00 0.00 C +ATOM 146 HB3 SER A 10 52.360 47.530 33.200 1.00 0.00 H +ATOM 147 HB2 SER A 10 51.880 46.290 32.050 1.00 0.00 H +ATOM 148 OG SER A 10 51.650 48.210 31.420 1.00 0.00 O +ATOM 149 HG SER A 10 52.290 48.890 31.630 1.00 0.00 H +ATOM 150 C SER A 10 50.180 46.040 34.100 1.00 0.00 C +ATOM 151 O SER A 10 51.090 45.750 34.870 1.00 0.00 O +ATOM 152 N TRP A 11 49.020 45.400 34.260 1.00 0.00 N +ATOM 153 H TRP A 11 48.280 45.510 33.580 1.00 0.00 H +ATOM 154 CA TRP A 11 48.770 44.530 35.390 1.00 0.00 C +ATOM 155 HA TRP A 11 49.350 44.880 36.240 1.00 0.00 H +ATOM 156 CB TRP A 11 47.280 44.720 35.700 1.00 0.00 C +ATOM 157 HB3 TRP A 11 46.970 45.820 35.610 1.00 0.00 H +ATOM 158 HB2 TRP A 11 46.620 44.250 34.880 1.00 0.00 H +ATOM 159 CG TRP A 11 46.970 44.150 37.050 1.00 0.00 C +ATOM 160 CD1 TRP A 11 46.160 43.100 37.280 1.00 0.00 C +ATOM 161 HD1 TRP A 11 45.630 42.540 36.520 1.00 0.00 H +ATOM 162 NE1 TRP A 11 46.130 42.840 38.640 1.00 0.00 N +ATOM 163 HE1 TRP A 11 45.590 42.090 39.040 1.00 0.00 H +ATOM 164 CE2 TRP A 11 46.910 43.750 39.320 1.00 0.00 C +ATOM 165 CZ2 TRP A 11 47.030 43.910 40.710 1.00 0.00 C +ATOM 166 HZ2 TRP A 11 46.550 43.220 41.390 1.00 0.00 H +ATOM 167 CH2 TRP A 11 47.790 44.980 41.200 1.00 0.00 C +ATOM 168 HH2 TRP A 11 47.880 45.180 42.250 1.00 0.00 H +ATOM 169 CZ3 TRP A 11 48.420 45.780 40.230 1.00 0.00 C +ATOM 170 HZ3 TRP A 11 49.030 46.600 40.580 1.00 0.00 H +ATOM 171 CE3 TRP A 11 48.330 45.590 38.850 1.00 0.00 C +ATOM 172 HE3 TRP A 11 48.880 46.230 38.180 1.00 0.00 H +ATOM 173 CD2 TRP A 11 47.520 44.560 38.330 1.00 0.00 C +ATOM 174 C TRP A 11 49.090 43.070 35.130 1.00 0.00 C +ATOM 175 O TRP A 11 49.600 42.380 36.010 1.00 0.00 O +ATOM 176 N VAL A 12 48.610 42.540 34.000 1.00 0.00 N +ATOM 177 H VAL A 12 48.090 43.130 33.380 1.00 0.00 H +ATOM 178 CA VAL A 12 48.770 41.160 33.580 1.00 0.00 C +ATOM 179 HA VAL A 12 49.320 40.680 34.390 1.00 0.00 H +ATOM 180 CB VAL A 12 47.510 40.310 33.400 1.00 0.00 C +ATOM 181 HB VAL A 12 47.800 39.290 33.170 1.00 0.00 H +ATOM 182 CG1 VAL A 12 46.730 40.340 34.710 1.00 0.00 C +ATOM 183 HG11 VAL A 12 45.920 39.610 34.660 1.00 0.00 H +ATOM 184 HG12 VAL A 12 47.390 40.090 35.540 1.00 0.00 H +ATOM 185 HG13 VAL A 12 46.310 41.340 34.860 1.00 0.00 H +ATOM 186 CG2 VAL A 12 46.600 40.850 32.300 1.00 0.00 C +ATOM 187 HG21 VAL A 12 45.720 40.210 32.210 1.00 0.00 H +ATOM 188 HG22 VAL A 12 46.290 41.870 32.550 1.00 0.00 H +ATOM 189 HG23 VAL A 12 47.140 40.860 31.350 1.00 0.00 H +ATOM 190 C VAL A 12 49.670 41.040 32.360 1.00 0.00 C +ATOM 191 O VAL A 12 49.570 40.090 31.580 1.00 0.00 O +ATOM 192 N GLY A 13 50.730 41.850 32.340 1.00 0.00 N +ATOM 193 H GLY A 13 50.820 42.500 33.110 1.00 0.00 H +ATOM 194 CA GLY A 13 51.790 41.930 31.360 1.00 0.00 C +ATOM 195 HA3 GLY A 13 52.110 40.940 31.120 1.00 0.00 H +ATOM 196 HA2 GLY A 13 51.400 42.400 30.480 1.00 0.00 H +ATOM 197 C GLY A 13 52.990 42.720 31.850 1.00 0.00 C +ATOM 198 O GLY A 13 52.870 43.470 32.810 1.00 0.00 O +ATOM 199 N VAL A 14 54.070 42.480 31.100 1.00 0.00 N +ATOM 200 H VAL A 14 54.050 41.740 30.410 1.00 0.00 H +ATOM 201 CA VAL A 14 55.280 43.250 31.250 1.00 0.00 C +ATOM 202 HA VAL A 14 55.090 44.060 31.950 1.00 0.00 H +ATOM 203 CB VAL A 14 56.310 42.310 31.890 1.00 0.00 C +ATOM 204 HB VAL A 14 56.240 41.340 31.400 1.00 0.00 H +ATOM 205 CG1 VAL A 14 57.720 42.860 31.670 1.00 0.00 C +ATOM 206 HG11 VAL A 14 58.350 42.570 32.510 1.00 0.00 H +ATOM 207 HG12 VAL A 14 58.130 42.460 30.750 1.00 0.00 H +ATOM 208 HG13 VAL A 14 57.680 43.950 31.610 1.00 0.00 H +ATOM 209 CG2 VAL A 14 56.060 42.130 33.380 1.00 0.00 C +ATOM 210 HG21 VAL A 14 56.850 41.530 33.820 1.00 0.00 H +ATOM 211 HG22 VAL A 14 56.030 43.100 33.870 1.00 0.00 H +ATOM 212 HG23 VAL A 14 55.100 41.620 33.530 1.00 0.00 H +ATOM 213 C VAL A 14 55.700 43.850 29.920 1.00 0.00 C +ATOM 214 O VAL A 14 55.890 43.150 28.920 1.00 0.00 O +ATOM 215 N ILE A 15 55.840 45.170 29.840 1.00 0.00 N +ATOM 216 H ILE A 15 55.620 45.760 30.630 1.00 0.00 H +ATOM 217 CA ILE A 15 56.310 45.820 28.630 1.00 0.00 C +ATOM 218 HA ILE A 15 55.790 45.370 27.780 1.00 0.00 H +ATOM 219 CB ILE A 15 55.960 47.310 28.650 1.00 0.00 C +ATOM 220 HB ILE A 15 56.150 47.680 29.660 1.00 0.00 H +ATOM 221 CG2 ILE A 15 56.750 48.160 27.660 1.00 0.00 C +ATOM 222 HG21 ILE A 15 56.310 49.160 27.620 1.00 0.00 H +ATOM 223 HG22 ILE A 15 57.790 48.230 27.980 1.00 0.00 H +ATOM 224 HG23 ILE A 15 56.700 47.700 26.670 1.00 0.00 H +ATOM 225 CG1 ILE A 15 54.460 47.350 28.400 1.00 0.00 C +ATOM 226 HG13 ILE A 15 54.290 47.130 27.380 1.00 0.00 H +ATOM 227 HG12 ILE A 15 54.000 46.630 29.010 1.00 0.00 H +ATOM 228 CD1 ILE A 15 53.840 48.710 28.710 1.00 0.00 C +ATOM 229 HD11 ILE A 15 52.820 48.570 29.080 1.00 0.00 H +ATOM 230 HD12 ILE A 15 54.430 49.220 29.460 1.00 0.00 H +ATOM 231 HD13 ILE A 15 53.810 49.310 27.800 1.00 0.00 H +ATOM 232 C ILE A 15 57.800 45.550 28.460 1.00 0.00 C +ATOM 233 O ILE A 15 58.630 45.860 29.310 1.00 0.00 O +ATOM 234 N LYS A 16 58.130 45.080 27.250 1.00 0.00 N +ATOM 235 H LYS A 16 57.400 44.800 26.610 1.00 0.00 H +ATOM 236 CA LYS A 16 59.500 44.940 26.810 1.00 0.00 C +ATOM 237 HA LYS A 16 60.150 45.020 27.670 1.00 0.00 H +ATOM 238 CB LYS A 16 59.700 43.570 26.170 1.00 0.00 C +ATOM 239 HB3 LYS A 16 59.110 43.510 25.280 1.00 0.00 H +ATOM 240 HB2 LYS A 16 60.730 43.450 25.930 1.00 0.00 H +ATOM 241 CG LYS A 16 59.290 42.430 27.100 1.00 0.00 C +ATOM 242 HG3 LYS A 16 58.270 42.590 27.420 1.00 0.00 H +ATOM 243 HG2 LYS A 16 59.360 41.500 26.570 1.00 0.00 H +ATOM 244 CD LYS A 16 60.190 42.370 28.330 1.00 0.00 C +ATOM 245 HD3 LYS A 16 61.170 42.530 28.010 1.00 0.00 H +ATOM 246 HD2 LYS A 16 59.890 43.120 28.980 1.00 0.00 H +ATOM 247 CE LYS A 16 60.150 41.050 29.090 1.00 0.00 C +ATOM 248 HE3 LYS A 16 60.600 41.190 30.040 1.00 0.00 H +ATOM 249 HE2 LYS A 16 59.130 40.770 29.230 1.00 0.00 H +ATOM 250 NZ LYS A 16 60.840 39.950 28.400 1.00 0.00 N +ATOM 251 HZ1 LYS A 16 60.510 39.880 27.450 1.00 0.00 H +ATOM 252 HZ2 LYS A 16 61.840 40.120 28.400 1.00 0.00 H +ATOM 253 HZ3 LYS A 16 60.650 39.080 28.880 1.00 0.00 H +ATOM 254 C LYS A 16 59.930 45.970 25.770 1.00 0.00 C +ATOM 255 O LYS A 16 61.100 46.290 25.910 1.00 0.00 O +ATOM 256 N GLU A 17 59.140 46.650 24.940 1.00 0.00 N +ATOM 257 H GLU A 17 58.160 46.370 24.930 1.00 0.00 H +ATOM 258 CA GLU A 17 59.440 47.730 24.030 1.00 0.00 C +ATOM 259 HA GLU A 17 60.020 48.470 24.580 1.00 0.00 H +ATOM 260 CB GLU A 17 60.300 47.250 22.860 1.00 0.00 C +ATOM 261 HB3 GLU A 17 61.170 46.720 23.240 1.00 0.00 H +ATOM 262 HB2 GLU A 17 59.710 46.570 22.230 1.00 0.00 H +ATOM 263 CG GLU A 17 60.740 48.450 22.030 1.00 0.00 C +ATOM 264 HG3 GLU A 17 59.880 48.940 21.650 1.00 0.00 H +ATOM 265 HG2 GLU A 17 61.260 49.130 22.680 1.00 0.00 H +ATOM 266 CD GLU A 17 61.660 48.100 20.870 1.00 0.00 C +ATOM 267 OE1 GLU A 17 62.810 47.710 21.170 1.00 0.00 O +ATOM 268 OE2 GLU A 17 61.250 48.150 19.690 1.00 0.00 O +ATOM 269 C GLU A 17 58.130 48.380 23.610 1.00 0.00 C +ATOM 270 O GLU A 17 57.150 47.670 23.390 1.00 0.00 O +ATOM 271 N VAL A 18 58.160 49.710 23.570 1.00 0.00 N +ATOM 272 H VAL A 18 58.940 50.200 24.010 1.00 0.00 H +ATOM 273 CA VAL A 18 57.160 50.530 22.930 1.00 0.00 C +ATOM 274 HA VAL A 18 56.420 49.870 22.470 1.00 0.00 H +ATOM 275 CB VAL A 18 56.410 51.520 23.820 1.00 0.00 C +ATOM 276 HB VAL A 18 57.130 52.250 24.200 1.00 0.00 H +ATOM 277 CG1 VAL A 18 55.340 52.270 23.030 1.00 0.00 C +ATOM 278 HG11 VAL A 18 54.500 51.610 22.830 1.00 0.00 H +ATOM 279 HG12 VAL A 18 55.010 53.140 23.600 1.00 0.00 H +ATOM 280 HG13 VAL A 18 55.770 52.610 22.080 1.00 0.00 H +ATOM 281 CG2 VAL A 18 55.770 50.820 25.020 1.00 0.00 C +ATOM 282 HG21 VAL A 18 55.650 51.530 25.830 1.00 0.00 H +ATOM 283 HG22 VAL A 18 54.800 50.420 24.730 1.00 0.00 H +ATOM 284 HG23 VAL A 18 56.420 50.000 25.340 1.00 0.00 H +ATOM 285 C VAL A 18 57.890 51.260 21.810 1.00 0.00 C +ATOM 286 O VAL A 18 58.800 52.010 22.150 1.00 0.00 O +ATOM 287 N ASN A 19 57.450 51.010 20.570 1.00 0.00 N +ATOM 288 H ASN A 19 56.630 50.450 20.440 1.00 0.00 H +ATOM 289 CA ASN A 19 58.110 51.520 19.390 1.00 0.00 C +ATOM 290 HA ASN A 19 58.920 52.200 19.680 1.00 0.00 H +ATOM 291 CB ASN A 19 58.680 50.330 18.630 1.00 0.00 C +ATOM 292 HB3 ASN A 19 59.180 49.690 19.320 1.00 0.00 H +ATOM 293 HB2 ASN A 19 57.880 49.790 18.190 1.00 0.00 H +ATOM 294 CG ASN A 19 59.670 50.730 17.540 1.00 0.00 C +ATOM 295 OD1 ASN A 19 59.410 51.610 16.730 1.00 0.00 O +ATOM 296 ND2 ASN A 19 60.900 50.210 17.590 1.00 0.00 N +ATOM 297 HD21 ASN A 19 61.150 49.590 18.350 1.00 0.00 H +ATOM 298 HD22 ASN A 19 61.580 50.450 16.890 1.00 0.00 H +ATOM 299 C ASN A 19 57.070 52.280 18.570 1.00 0.00 C +ATOM 300 O ASN A 19 56.120 51.680 18.080 1.00 0.00 O +ATOM 301 N VAL A 20 57.290 53.590 18.420 1.00 0.00 N +ATOM 302 H VAL A 20 58.120 53.990 18.820 1.00 0.00 H +ATOM 303 CA VAL A 20 56.420 54.500 17.700 1.00 0.00 C +ATOM 304 HA VAL A 20 55.600 53.930 17.260 1.00 0.00 H +ATOM 305 CB VAL A 20 55.840 55.570 18.620 1.00 0.00 C +ATOM 306 HB VAL A 20 56.690 56.150 19.000 1.00 0.00 H +ATOM 307 CG1 VAL A 20 54.900 56.550 17.940 1.00 0.00 C +ATOM 308 HG11 VAL A 20 54.460 57.210 18.680 1.00 0.00 H +ATOM 309 HG12 VAL A 20 55.450 57.140 17.210 1.00 0.00 H +ATOM 310 HG13 VAL A 20 54.100 55.990 17.440 1.00 0.00 H +ATOM 311 CG2 VAL A 20 55.170 54.920 19.830 1.00 0.00 C +ATOM 312 HG21 VAL A 20 54.760 55.700 20.470 1.00 0.00 H +ATOM 313 HG22 VAL A 20 54.370 54.270 19.490 1.00 0.00 H +ATOM 314 HG23 VAL A 20 55.900 54.340 20.390 1.00 0.00 H +ATOM 315 C VAL A 20 57.230 55.150 16.590 1.00 0.00 C +ATOM 316 O VAL A 20 58.370 55.550 16.810 1.00 0.00 O +ATOM 317 N SER A 21 56.640 55.210 15.390 1.00 0.00 N +ATOM 318 H SER A 21 55.690 54.870 15.300 1.00 0.00 H +ATOM 319 CA SER A 21 57.280 55.720 14.200 1.00 0.00 C +ATOM 320 HA SER A 21 58.170 56.280 14.480 1.00 0.00 H +ATOM 321 CB SER A 21 57.700 54.510 13.370 1.00 0.00 C +ATOM 322 HB3 SER A 21 56.860 53.840 13.290 1.00 0.00 H +ATOM 323 HB2 SER A 21 57.990 54.850 12.390 1.00 0.00 H +ATOM 324 OG SER A 21 58.780 53.820 13.950 1.00 0.00 O +ATOM 325 HG SER A 21 58.830 52.950 13.560 1.00 0.00 H +ATOM 326 C SER A 21 56.300 56.650 13.500 1.00 0.00 C +ATOM 327 O SER A 21 55.210 56.230 13.130 1.00 0.00 O +ATOM 328 N PRO A 22 56.780 57.840 13.120 1.00 0.00 N +ATOM 329 CD PRO A 22 55.940 58.640 12.260 1.00 0.00 C +ATOM 330 HD3 PRO A 22 55.820 58.150 11.260 1.00 0.00 H +ATOM 331 HD2 PRO A 22 54.920 58.780 12.710 1.00 0.00 H +ATOM 332 CG PRO A 22 56.660 59.990 12.110 1.00 0.00 C +ATOM 333 HG3 PRO A 22 56.560 60.400 11.050 1.00 0.00 H +ATOM 334 HG2 PRO A 22 56.220 60.770 12.820 1.00 0.00 H +ATOM 335 CB PRO A 22 58.100 59.650 12.460 1.00 0.00 C +ATOM 336 HB3 PRO A 22 58.670 59.380 11.540 1.00 0.00 H +ATOM 337 HB2 PRO A 22 58.600 60.520 12.940 1.00 0.00 H +ATOM 338 CA PRO A 22 58.060 58.460 13.420 1.00 0.00 C +ATOM 339 HA PRO A 22 58.890 57.770 13.240 1.00 0.00 H +ATOM 340 C PRO A 22 58.070 58.990 14.850 1.00 0.00 C +ATOM 341 O PRO A 22 57.230 59.810 15.230 1.00 0.00 O +ATOM 342 N CYS A 23 59.110 58.620 15.590 1.00 0.00 N +ATOM 343 H CYS A 23 59.760 57.960 15.180 1.00 0.00 H +ATOM 344 CA CYS A 23 59.450 59.030 16.940 1.00 0.00 C +ATOM 345 HA CYS A 23 59.290 60.110 16.920 1.00 0.00 H +ATOM 346 CB CYS A 23 58.380 58.520 17.900 1.00 0.00 C +ATOM 347 HB3 CYS A 23 57.410 58.370 17.370 1.00 0.00 H +ATOM 348 HB2 CYS A 23 58.630 57.480 18.250 1.00 0.00 H +ATOM 349 SG CYS A 23 58.180 59.630 19.320 1.00 0.00 S +ATOM 350 C CYS A 23 60.890 58.870 17.380 1.00 0.00 C +ATOM 351 O CYS A 23 61.060 58.390 18.500 1.00 0.00 O +ATOM 352 N PRO A 24 61.880 59.190 16.540 1.00 0.00 N +ATOM 353 CD PRO A 24 61.710 59.800 15.230 1.00 0.00 C +ATOM 354 HD3 PRO A 24 61.390 59.040 14.500 1.00 0.00 H +ATOM 355 HD2 PRO A 24 60.950 60.590 15.280 1.00 0.00 H +ATOM 356 CG PRO A 24 63.060 60.390 14.820 1.00 0.00 C +ATOM 357 HG3 PRO A 24 63.240 60.350 13.670 1.00 0.00 H +ATOM 358 HG2 PRO A 24 63.170 61.510 15.120 1.00 0.00 H +ATOM 359 CB PRO A 24 64.000 59.480 15.600 1.00 0.00 C +ATOM 360 HB3 PRO A 24 64.210 58.530 15.030 1.00 0.00 H +ATOM 361 HB2 PRO A 24 64.990 59.990 15.790 1.00 0.00 H +ATOM 362 CA PRO A 24 63.280 59.180 16.910 1.00 0.00 C +ATOM 363 HA PRO A 24 63.560 58.180 17.260 1.00 0.00 H +ATOM 364 C PRO A 24 63.650 60.220 17.950 1.00 0.00 C +ATOM 365 O PRO A 24 64.710 59.990 18.540 1.00 0.00 O +ATOM 366 N THR A 25 62.890 61.290 18.190 1.00 0.00 N +ATOM 367 H THR A 25 62.150 61.490 17.540 1.00 0.00 H +ATOM 368 CA THR A 25 63.010 62.210 19.300 1.00 0.00 C +ATOM 369 HA THR A 25 63.510 61.710 20.130 1.00 0.00 H +ATOM 370 CB THR A 25 63.750 63.510 19.000 1.00 0.00 C +ATOM 371 HB THR A 25 63.800 64.090 19.920 1.00 0.00 H +ATOM 372 CG2 THR A 25 65.180 63.150 18.600 1.00 0.00 C +ATOM 373 HG21 THR A 25 65.720 64.060 18.320 1.00 0.00 H +ATOM 374 HG22 THR A 25 65.690 62.680 19.440 1.00 0.00 H +ATOM 375 HG23 THR A 25 65.170 62.470 17.750 1.00 0.00 H +ATOM 376 OG1 THR A 25 63.080 64.280 18.030 1.00 0.00 O +ATOM 377 HG1 THR A 25 63.710 64.900 17.640 1.00 0.00 H +ATOM 378 C THR A 25 61.620 62.640 19.760 1.00 0.00 C +ATOM 379 O THR A 25 60.700 62.760 18.950 1.00 0.00 O +ATOM 380 N GLN A 26 61.420 62.820 21.060 1.00 0.00 N +ATOM 381 H GLN A 26 62.210 62.750 21.690 1.00 0.00 H +ATOM 382 CA GLN A 26 60.140 63.100 21.690 1.00 0.00 C +ATOM 383 HA GLN A 26 59.380 62.870 20.940 1.00 0.00 H +ATOM 384 CB GLN A 26 59.890 62.160 22.860 1.00 0.00 C +ATOM 385 HB3 GLN A 26 60.620 62.350 23.640 1.00 0.00 H +ATOM 386 HB2 GLN A 26 58.900 62.330 23.250 1.00 0.00 H +ATOM 387 CG GLN A 26 60.020 60.710 22.410 1.00 0.00 C +ATOM 388 HG3 GLN A 26 59.210 60.470 21.700 1.00 0.00 H +ATOM 389 HG2 GLN A 26 60.960 60.570 21.880 1.00 0.00 H +ATOM 390 CD GLN A 26 59.940 59.760 23.590 1.00 0.00 C +ATOM 391 OE1 GLN A 26 60.910 59.160 24.050 1.00 0.00 O +ATOM 392 NE2 GLN A 26 58.720 59.600 24.110 1.00 0.00 N +ATOM 393 HE21 GLN A 26 57.940 60.090 23.710 1.00 0.00 H +ATOM 394 HE22 GLN A 26 58.590 58.990 24.900 1.00 0.00 H +ATOM 395 C GLN A 26 59.860 64.510 22.170 1.00 0.00 C +ATOM 396 O GLN A 26 60.810 65.280 22.370 1.00 0.00 O +ATOM 397 N PRO A 27 58.620 65.000 22.260 1.00 0.00 N +ATOM 398 CD PRO A 27 58.430 66.280 22.920 1.00 0.00 C +ATOM 399 HD3 PRO A 27 59.080 66.360 23.840 1.00 0.00 H +ATOM 400 HD2 PRO A 27 58.700 67.140 22.230 1.00 0.00 H +ATOM 401 CG PRO A 27 56.940 66.300 23.280 1.00 0.00 C +ATOM 402 HG3 PRO A 27 56.770 65.880 24.310 1.00 0.00 H +ATOM 403 HG2 PRO A 27 56.530 67.350 23.260 1.00 0.00 H +ATOM 404 CB PRO A 27 56.280 65.430 22.210 1.00 0.00 C +ATOM 405 HB3 PRO A 27 55.280 64.990 22.570 1.00 0.00 H +ATOM 406 HB2 PRO A 27 56.050 66.030 21.240 1.00 0.00 H +ATOM 407 CA PRO A 27 57.350 64.370 21.990 1.00 0.00 C +ATOM 408 HA PRO A 27 57.190 63.520 22.660 1.00 0.00 H +ATOM 409 C PRO A 27 57.290 63.910 20.540 1.00 0.00 C +ATOM 410 O PRO A 27 57.870 64.520 19.640 1.00 0.00 O +ATOM 411 N CYS A 28 56.490 62.900 20.200 1.00 0.00 N +ATOM 412 H CYS A 28 56.040 62.360 20.920 1.00 0.00 H +ATOM 413 CA CYS A 28 56.220 62.530 18.820 1.00 0.00 C +ATOM 414 HA CYS A 28 57.180 62.480 18.300 1.00 0.00 H +ATOM 415 CB CYS A 28 55.580 61.140 18.730 1.00 0.00 C +ATOM 416 HB3 CYS A 28 54.590 61.250 18.920 1.00 0.00 H +ATOM 417 HB2 CYS A 28 55.640 60.840 17.750 1.00 0.00 H +ATOM 418 SG CYS A 28 56.190 59.780 19.760 1.00 0.00 S +ATOM 419 C CYS A 28 55.390 63.600 18.140 1.00 0.00 C +ATOM 420 O CYS A 28 54.360 64.010 18.660 1.00 0.00 O +ATOM 421 N LYS A 29 55.750 64.150 16.980 1.00 0.00 N +ATOM 422 H LYS A 29 56.640 63.860 16.600 1.00 0.00 H +ATOM 423 CA LYS A 29 55.040 65.120 16.160 1.00 0.00 C +ATOM 424 HA LYS A 29 54.090 65.310 16.660 1.00 0.00 H +ATOM 425 CB LYS A 29 55.840 66.420 16.200 1.00 0.00 C +ATOM 426 HB3 LYS A 29 55.270 67.200 15.740 1.00 0.00 H +ATOM 427 HB2 LYS A 29 56.040 66.680 17.230 1.00 0.00 H +ATOM 428 CG LYS A 29 57.170 66.260 15.460 1.00 0.00 C +ATOM 429 HG3 LYS A 29 57.670 65.380 15.820 1.00 0.00 H +ATOM 430 HG2 LYS A 29 56.970 66.160 14.400 1.00 0.00 H +ATOM 431 CD LYS A 29 58.060 67.480 15.690 1.00 0.00 C +ATOM 432 HD3 LYS A 29 57.520 68.390 15.420 1.00 0.00 H +ATOM 433 HD2 LYS A 29 58.340 67.530 16.750 1.00 0.00 H +ATOM 434 CE LYS A 29 59.310 67.340 14.840 1.00 0.00 C +ATOM 435 HE3 LYS A 29 59.830 66.390 15.070 1.00 0.00 H +ATOM 436 HE2 LYS A 29 59.040 67.310 13.770 1.00 0.00 H +ATOM 437 NZ LYS A 29 60.210 68.480 15.100 1.00 0.00 N +ATOM 438 HZ1 LYS A 29 60.910 68.530 14.370 1.00 0.00 H +ATOM 439 HZ2 LYS A 29 59.680 69.330 15.110 1.00 0.00 H +ATOM 440 HZ3 LYS A 29 60.670 68.350 15.990 1.00 0.00 H +ATOM 441 C LYS A 29 54.730 64.490 14.810 1.00 0.00 C +ATOM 442 O LYS A 29 55.630 63.970 14.160 1.00 0.00 O +ATOM 443 N LEU A 30 53.490 64.720 14.370 1.00 0.00 N +ATOM 444 H LEU A 30 52.880 65.310 14.910 1.00 0.00 H +ATOM 445 CA LEU A 30 52.940 64.150 13.160 1.00 0.00 C +ATOM 446 HA LEU A 30 53.690 64.240 12.370 1.00 0.00 H +ATOM 447 CB LEU A 30 52.570 62.680 13.310 1.00 0.00 C +ATOM 448 HB3 LEU A 30 53.380 62.220 13.680 1.00 0.00 H +ATOM 449 HB2 LEU A 30 51.800 62.640 13.950 1.00 0.00 H +ATOM 450 CG LEU A 30 52.150 61.890 12.070 1.00 0.00 C +ATOM 451 HG LEU A 30 51.250 62.320 11.620 1.00 0.00 H +ATOM 452 CD1 LEU A 30 53.310 61.880 11.080 1.00 0.00 C +ATOM 453 HD11 LEU A 30 53.040 61.280 10.210 1.00 0.00 H +ATOM 454 HD12 LEU A 30 53.530 62.900 10.760 1.00 0.00 H +ATOM 455 HD13 LEU A 30 54.190 61.460 11.560 1.00 0.00 H +ATOM 456 CD2 LEU A 30 51.950 60.420 12.430 1.00 0.00 C +ATOM 457 HD21 LEU A 30 52.810 60.070 13.010 1.00 0.00 H +ATOM 458 HD22 LEU A 30 51.040 60.310 13.020 1.00 0.00 H +ATOM 459 HD23 LEU A 30 51.860 59.830 11.520 1.00 0.00 H +ATOM 460 C LEU A 30 51.740 65.010 12.780 1.00 0.00 C +ATOM 461 O LEU A 30 51.020 65.600 13.580 1.00 0.00 O +ATOM 462 N HIS A 31 51.470 65.100 11.480 1.00 0.00 N +ATOM 463 H HIS A 31 51.980 64.520 10.830 1.00 0.00 H +ATOM 464 CA HIS A 31 50.480 65.990 10.910 1.00 0.00 C +ATOM 465 HA HIS A 31 50.380 66.820 11.610 1.00 0.00 H +ATOM 466 CB HIS A 31 50.900 66.610 9.580 1.00 0.00 C +ATOM 467 HB3 HIS A 31 51.380 65.880 9.010 1.00 0.00 H +ATOM 468 HB2 HIS A 31 50.030 66.870 9.050 1.00 0.00 H +ATOM 469 CG HIS A 31 51.790 67.820 9.640 1.00 0.00 C +ATOM 470 ND1 HIS A 31 51.500 68.980 10.340 1.00 0.00 N +ATOM 471 HD1 HIS A 31 50.650 69.170 10.860 1.00 0.00 H +ATOM 472 CE1 HIS A 31 52.550 69.810 10.200 1.00 0.00 C +ATOM 473 HE1 HIS A 31 52.600 70.810 10.620 1.00 0.00 H +ATOM 474 NE2 HIS A 31 53.520 69.240 9.480 1.00 0.00 N +ATOM 475 CD2 HIS A 31 52.990 68.040 9.010 1.00 0.00 C +ATOM 476 HD2 HIS A 31 53.450 67.390 8.280 1.00 0.00 H +ATOM 477 C HIS A 31 49.100 65.350 10.810 1.00 0.00 C +ATOM 478 O HIS A 31 49.060 64.170 10.470 1.00 0.00 O +ATOM 479 N ARG A 32 48.020 66.110 10.940 1.00 0.00 N +ATOM 480 H ARG A 32 48.090 67.050 11.310 1.00 0.00 H +ATOM 481 CA ARG A 32 46.710 65.620 10.550 1.00 0.00 C +ATOM 482 HA ARG A 32 46.430 64.880 11.300 1.00 0.00 H +ATOM 483 CB ARG A 32 45.700 66.760 10.690 1.00 0.00 C +ATOM 484 HB3 ARG A 32 46.040 67.530 10.120 1.00 0.00 H +ATOM 485 HB2 ARG A 32 44.810 66.410 10.360 1.00 0.00 H +ATOM 486 CG ARG A 32 45.480 67.320 12.100 1.00 0.00 C +ATOM 487 HG3 ARG A 32 44.920 66.590 12.700 1.00 0.00 H +ATOM 488 HG2 ARG A 32 46.450 67.510 12.580 1.00 0.00 H +ATOM 489 CD ARG A 32 44.690 68.620 11.990 1.00 0.00 C +ATOM 490 HD3 ARG A 32 45.310 69.380 11.500 1.00 0.00 H +ATOM 491 HD2 ARG A 32 43.810 68.460 11.360 1.00 0.00 H +ATOM 492 NE ARG A 32 44.270 69.090 13.310 1.00 0.00 N +ATOM 493 HE ARG A 32 44.490 68.510 14.100 1.00 0.00 H +ATOM 494 CZ ARG A 32 43.620 70.240 13.500 1.00 0.00 C +ATOM 495 NH1 ARG A 32 43.510 71.190 12.560 1.00 0.00 N +ATOM 496 HH11 ARG A 32 43.930 71.050 11.650 1.00 0.00 H +ATOM 497 HH12 ARG A 32 43.000 72.040 12.760 1.00 0.00 H +ATOM 498 NH2 ARG A 32 43.060 70.410 14.710 1.00 0.00 N +ATOM 499 HH21 ARG A 32 43.150 69.680 15.410 1.00 0.00 H +ATOM 500 HH22 ARG A 32 42.550 71.250 14.920 1.00 0.00 H +ATOM 501 C ARG A 32 46.660 64.920 9.200 1.00 0.00 C +ATOM 502 O ARG A 32 47.120 65.500 8.220 1.00 0.00 O +ATOM 503 N GLY A 33 46.000 63.760 9.110 1.00 0.00 N +ATOM 504 H GLY A 33 45.540 63.410 9.940 1.00 0.00 H +ATOM 505 CA GLY A 33 45.890 62.970 7.910 1.00 0.00 C +ATOM 506 HA3 GLY A 33 44.970 62.460 7.930 1.00 0.00 H +ATOM 507 HA2 GLY A 33 45.920 63.620 7.080 1.00 0.00 H +ATOM 508 C GLY A 33 47.000 61.940 7.740 1.00 0.00 C +ATOM 509 O GLY A 33 46.950 61.180 6.780 1.00 0.00 O +ATOM 510 N GLN A 34 48.000 61.920 8.630 1.00 0.00 N +ATOM 511 H GLN A 34 48.090 62.670 9.300 1.00 0.00 H +ATOM 512 CA GLN A 34 48.980 60.860 8.670 1.00 0.00 C +ATOM 513 HA GLN A 34 48.950 60.280 7.740 1.00 0.00 H +ATOM 514 CB GLN A 34 50.310 61.590 8.800 1.00 0.00 C +ATOM 515 HB3 GLN A 34 50.300 62.150 9.700 1.00 0.00 H +ATOM 516 HB2 GLN A 34 51.090 60.860 8.830 1.00 0.00 H +ATOM 517 CG GLN A 34 50.570 62.530 7.630 1.00 0.00 C +ATOM 518 HG3 GLN A 34 50.270 62.050 6.730 1.00 0.00 H +ATOM 519 HG2 GLN A 34 49.960 63.400 7.760 1.00 0.00 H +ATOM 520 CD GLN A 34 52.020 62.950 7.500 1.00 0.00 C +ATOM 521 OE1 GLN A 34 52.670 63.360 8.470 1.00 0.00 O +ATOM 522 NE2 GLN A 34 52.680 62.730 6.360 1.00 0.00 N +ATOM 523 HE21 GLN A 34 52.210 62.280 5.590 1.00 0.00 H +ATOM 524 HE22 GLN A 34 53.650 63.010 6.280 1.00 0.00 H +ATOM 525 C GLN A 34 48.730 59.950 9.860 1.00 0.00 C +ATOM 526 O GLN A 34 48.090 60.350 10.830 1.00 0.00 O +ATOM 527 N SER A 35 49.290 58.740 9.780 1.00 0.00 N +ATOM 528 H SER A 35 49.900 58.520 9.000 1.00 0.00 H +ATOM 529 CA SER A 35 49.070 57.710 10.770 1.00 0.00 C +ATOM 530 HA SER A 35 48.420 58.120 11.550 1.00 0.00 H +ATOM 531 CB SER A 35 48.410 56.440 10.240 1.00 0.00 C +ATOM 532 HB3 SER A 35 49.100 55.970 9.610 1.00 0.00 H +ATOM 533 HB2 SER A 35 48.180 55.840 11.050 1.00 0.00 H +ATOM 534 OG SER A 35 47.230 56.640 9.500 1.00 0.00 O +ATOM 535 HG SER A 35 46.890 55.780 9.230 1.00 0.00 H +ATOM 536 C SER A 35 50.390 57.320 11.420 1.00 0.00 C +ATOM 537 O SER A 35 51.270 56.790 10.760 1.00 0.00 O +ATOM 538 N TYR A 36 50.530 57.440 12.750 1.00 0.00 N +ATOM 539 H TYR A 36 49.840 57.970 13.270 1.00 0.00 H +ATOM 540 CA TYR A 36 51.620 56.850 13.490 1.00 0.00 C +ATOM 541 HA TYR A 36 52.560 57.200 13.080 1.00 0.00 H +ATOM 542 CB TYR A 36 51.560 57.210 14.980 1.00 0.00 C +ATOM 543 HB3 TYR A 36 50.620 57.050 15.280 1.00 0.00 H +ATOM 544 HB2 TYR A 36 52.130 56.540 15.460 1.00 0.00 H +ATOM 545 CG TYR A 36 51.960 58.570 15.470 1.00 0.00 C +ATOM 546 CD1 TYR A 36 53.290 59.010 15.460 1.00 0.00 C +ATOM 547 HD1 TYR A 36 54.080 58.330 15.180 1.00 0.00 H +ATOM 548 CE1 TYR A 36 53.620 60.330 15.820 1.00 0.00 C +ATOM 549 HE1 TYR A 36 54.650 60.670 15.780 1.00 0.00 H +ATOM 550 CZ TYR A 36 52.590 61.200 16.230 1.00 0.00 C +ATOM 551 OH TYR A 36 52.930 62.490 16.530 1.00 0.00 O +ATOM 552 HH TYR A 36 52.200 62.990 16.910 1.00 0.00 H +ATOM 553 CE2 TYR A 36 51.250 60.810 16.090 1.00 0.00 C +ATOM 554 HE2 TYR A 36 50.450 61.530 16.270 1.00 0.00 H +ATOM 555 CD2 TYR A 36 50.940 59.500 15.720 1.00 0.00 C +ATOM 556 HD2 TYR A 36 49.910 59.200 15.620 1.00 0.00 H +ATOM 557 C TYR A 36 51.590 55.330 13.450 1.00 0.00 C +ATOM 558 O TYR A 36 50.550 54.690 13.600 1.00 0.00 O +ATOM 559 N SER A 37 52.740 54.710 13.190 1.00 0.00 N +ATOM 560 H SER A 37 53.560 55.260 13.000 1.00 0.00 H +ATOM 561 CA SER A 37 52.880 53.260 13.170 1.00 0.00 C +ATOM 562 HA SER A 37 51.950 52.780 12.870 1.00 0.00 H +ATOM 563 CB SER A 37 54.060 52.770 12.330 1.00 0.00 C +ATOM 564 HB3 SER A 37 55.030 53.250 12.660 1.00 0.00 H +ATOM 565 HB2 SER A 37 54.180 51.650 12.430 1.00 0.00 H +ATOM 566 OG SER A 37 53.730 53.130 11.010 1.00 0.00 O +ATOM 567 HG SER A 37 54.300 52.650 10.410 1.00 0.00 H +ATOM 568 C SER A 37 53.260 52.890 14.600 1.00 0.00 C +ATOM 569 O SER A 37 54.210 53.490 15.110 1.00 0.00 O +ATOM 570 N VAL A 38 52.730 51.800 15.150 1.00 0.00 N +ATOM 571 H VAL A 38 52.160 51.180 14.590 1.00 0.00 H +ATOM 572 CA VAL A 38 52.930 51.450 16.540 1.00 0.00 C +ATOM 573 HA VAL A 38 53.860 51.930 16.860 1.00 0.00 H +ATOM 574 CB VAL A 38 51.820 52.000 17.440 1.00 0.00 C +ATOM 575 HB VAL A 38 50.880 51.530 17.180 1.00 0.00 H +ATOM 576 CG1 VAL A 38 52.130 51.740 18.910 1.00 0.00 C +ATOM 577 HG11 VAL A 38 52.170 50.660 19.090 1.00 0.00 H +ATOM 578 HG12 VAL A 38 53.090 52.180 19.170 1.00 0.00 H +ATOM 579 HG13 VAL A 38 51.350 52.180 19.530 1.00 0.00 H +ATOM 580 CG2 VAL A 38 51.700 53.510 17.270 1.00 0.00 C +ATOM 581 HG21 VAL A 38 50.930 53.890 17.930 1.00 0.00 H +ATOM 582 HG22 VAL A 38 52.650 53.980 17.510 1.00 0.00 H +ATOM 583 HG23 VAL A 38 51.440 53.740 16.230 1.00 0.00 H +ATOM 584 C VAL A 38 53.140 49.950 16.670 1.00 0.00 C +ATOM 585 O VAL A 38 52.350 49.130 16.190 1.00 0.00 O +ATOM 586 N ASN A 39 54.160 49.530 17.410 1.00 0.00 N +ATOM 587 H ASN A 39 54.830 50.220 17.730 1.00 0.00 H +ATOM 588 CA ASN A 39 54.420 48.160 17.820 1.00 0.00 C +ATOM 589 HA ASN A 39 53.550 47.560 17.590 1.00 0.00 H +ATOM 590 CB ASN A 39 55.570 47.740 16.910 1.00 0.00 C +ATOM 591 HB3 ASN A 39 55.270 47.890 15.890 1.00 0.00 H +ATOM 592 HB2 ASN A 39 56.410 48.370 17.100 1.00 0.00 H +ATOM 593 CG ASN A 39 55.990 46.290 17.090 1.00 0.00 C +ATOM 594 OD1 ASN A 39 55.270 45.540 17.750 1.00 0.00 O +ATOM 595 ND2 ASN A 39 57.130 45.840 16.570 1.00 0.00 N +ATOM 596 HD21 ASN A 39 57.740 46.460 16.060 1.00 0.00 H +ATOM 597 HD22 ASN A 39 57.400 44.870 16.700 1.00 0.00 H +ATOM 598 C ASN A 39 54.820 47.900 19.270 1.00 0.00 C +ATOM 599 O ASN A 39 55.820 48.420 19.770 1.00 0.00 O +ATOM 600 N VAL A 40 53.910 47.230 19.970 1.00 0.00 N +ATOM 601 H VAL A 40 53.090 46.860 19.510 1.00 0.00 H +ATOM 602 CA VAL A 40 54.060 47.020 21.400 1.00 0.00 C +ATOM 603 HA VAL A 40 54.840 47.690 21.750 1.00 0.00 H +ATOM 604 CB VAL A 40 52.800 47.310 22.210 1.00 0.00 C +ATOM 605 HB VAL A 40 51.980 46.680 21.870 1.00 0.00 H +ATOM 606 CG1 VAL A 40 52.980 47.140 23.720 1.00 0.00 C +ATOM 607 HG11 VAL A 40 52.230 47.720 24.240 1.00 0.00 H +ATOM 608 HG12 VAL A 40 52.870 46.080 23.980 1.00 0.00 H +ATOM 609 HG13 VAL A 40 53.980 47.480 24.010 1.00 0.00 H +ATOM 610 CG2 VAL A 40 52.450 48.780 22.020 1.00 0.00 C +ATOM 611 HG21 VAL A 40 52.990 49.380 22.740 1.00 0.00 H +ATOM 612 HG22 VAL A 40 52.720 49.090 21.010 1.00 0.00 H +ATOM 613 HG23 VAL A 40 51.380 48.910 22.160 1.00 0.00 H +ATOM 614 C VAL A 40 54.510 45.590 21.680 1.00 0.00 C +ATOM 615 O VAL A 40 53.690 44.680 21.560 1.00 0.00 O +ATOM 616 N THR A 41 55.780 45.410 22.050 1.00 0.00 N +ATOM 617 H THR A 41 56.390 46.220 21.970 1.00 0.00 H +ATOM 618 CA THR A 41 56.460 44.240 22.570 1.00 0.00 C +ATOM 619 HA THR A 41 55.980 43.390 22.070 1.00 0.00 H +ATOM 620 CB THR A 41 57.930 44.170 22.170 1.00 0.00 C +ATOM 621 HB THR A 41 58.530 44.870 22.750 1.00 0.00 H +ATOM 622 CG2 THR A 41 58.440 42.740 22.320 1.00 0.00 C +ATOM 623 HG21 THR A 41 58.240 42.390 23.340 1.00 0.00 H +ATOM 624 HG22 THR A 41 57.930 42.090 21.610 1.00 0.00 H +ATOM 625 HG23 THR A 41 59.510 42.710 22.140 1.00 0.00 H +ATOM 626 OG1 THR A 41 58.010 44.450 20.790 1.00 0.00 O +ATOM 627 HG1 THR A 41 57.920 45.390 20.660 1.00 0.00 H +ATOM 628 C THR A 41 56.140 44.060 24.050 1.00 0.00 C +ATOM 629 O THR A 41 56.470 44.910 24.870 1.00 0.00 O +ATOM 630 N PHE A 42 55.550 42.910 24.390 1.00 0.00 N +ATOM 631 H PHE A 42 55.390 42.210 23.680 1.00 0.00 H +ATOM 632 CA PHE A 42 55.100 42.610 25.730 1.00 0.00 C +ATOM 633 HA PHE A 42 55.840 43.030 26.420 1.00 0.00 H +ATOM 634 CB PHE A 42 53.740 43.170 26.150 1.00 0.00 C +ATOM 635 HB3 PHE A 42 53.720 43.190 27.170 1.00 0.00 H +ATOM 636 HB2 PHE A 42 53.700 44.150 25.850 1.00 0.00 H +ATOM 637 CG PHE A 42 52.480 42.490 25.680 1.00 0.00 C +ATOM 638 CD1 PHE A 42 51.820 43.000 24.550 1.00 0.00 C +ATOM 639 HD1 PHE A 42 52.310 43.740 23.940 1.00 0.00 H +ATOM 640 CE1 PHE A 42 50.530 42.570 24.200 1.00 0.00 C +ATOM 641 HE1 PHE A 42 50.020 43.010 23.360 1.00 0.00 H +ATOM 642 CZ PHE A 42 49.920 41.550 24.950 1.00 0.00 C +ATOM 643 HZ PHE A 42 48.960 41.160 24.640 1.00 0.00 H +ATOM 644 CE2 PHE A 42 50.540 41.040 26.100 1.00 0.00 C +ATOM 645 HE2 PHE A 42 50.040 40.310 26.710 1.00 0.00 H +ATOM 646 CD2 PHE A 42 51.810 41.520 26.430 1.00 0.00 C +ATOM 647 HD2 PHE A 42 52.300 41.110 27.310 1.00 0.00 H +ATOM 648 C PHE A 42 55.090 41.100 25.940 1.00 0.00 C +ATOM 649 O PHE A 42 54.630 40.330 25.100 1.00 0.00 O +ATOM 650 N THR A 43 55.450 40.740 27.170 1.00 0.00 N +ATOM 651 H THR A 43 55.810 41.460 27.790 1.00 0.00 H +ATOM 652 CA THR A 43 55.380 39.410 27.750 1.00 0.00 C +ATOM 653 HA THR A 43 55.360 38.680 26.950 1.00 0.00 H +ATOM 654 CB THR A 43 56.650 39.200 28.570 1.00 0.00 C +ATOM 655 HB THR A 43 56.730 39.960 29.350 1.00 0.00 H +ATOM 656 CG2 THR A 43 56.690 37.810 29.210 1.00 0.00 C +ATOM 657 HG21 THR A 43 56.240 37.090 28.540 1.00 0.00 H +ATOM 658 HG22 THR A 43 57.730 37.530 29.410 1.00 0.00 H +ATOM 659 HG23 THR A 43 56.140 37.830 30.150 1.00 0.00 H +ATOM 660 OG1 THR A 43 57.800 39.220 27.760 1.00 0.00 O +ATOM 661 HG1 THR A 43 57.790 38.440 27.200 1.00 0.00 H +ATOM 662 C THR A 43 54.090 39.330 28.540 1.00 0.00 C +ATOM 663 O THR A 43 53.850 40.240 29.330 1.00 0.00 O +ATOM 664 N SER A 44 53.340 38.250 28.320 1.00 0.00 N +ATOM 665 H SER A 44 53.650 37.570 27.640 1.00 0.00 H +ATOM 666 CA SER A 44 52.090 37.970 28.990 1.00 0.00 C +ATOM 667 HA SER A 44 51.550 38.900 29.130 1.00 0.00 H +ATOM 668 CB SER A 44 51.260 37.050 28.090 1.00 0.00 C +ATOM 669 HB3 SER A 44 51.040 37.570 27.160 1.00 0.00 H +ATOM 670 HB2 SER A 44 51.830 36.150 27.880 1.00 0.00 H +ATOM 671 OG SER A 44 50.060 36.710 28.740 1.00 0.00 O +ATOM 672 HG SER A 44 49.760 35.860 28.390 1.00 0.00 H +ATOM 673 C SER A 44 52.420 37.380 30.360 1.00 0.00 C +ATOM 674 O SER A 44 53.240 36.480 30.470 1.00 0.00 O +ATOM 675 N ASN A 45 51.660 37.820 31.370 1.00 0.00 N +ATOM 676 H ASN A 45 51.120 38.660 31.230 1.00 0.00 H +ATOM 677 CA ASN A 45 51.530 37.180 32.660 1.00 0.00 C +ATOM 678 HA ASN A 45 52.270 36.380 32.710 1.00 0.00 H +ATOM 679 CB ASN A 45 51.920 38.230 33.700 1.00 0.00 C +ATOM 680 HB3 ASN A 45 52.820 38.780 33.370 1.00 0.00 H +ATOM 681 HB2 ASN A 45 51.100 38.970 33.820 1.00 0.00 H +ATOM 682 CG ASN A 45 52.190 37.530 35.020 1.00 0.00 C +ATOM 683 OD1 ASN A 45 52.340 36.310 35.030 1.00 0.00 O +ATOM 684 ND2 ASN A 45 52.390 38.220 36.150 1.00 0.00 N +ATOM 685 HD21 ASN A 45 52.370 39.230 36.120 1.00 0.00 H +ATOM 686 HD22 ASN A 45 52.570 37.740 37.010 1.00 0.00 H +ATOM 687 C ASN A 45 50.160 36.530 32.810 1.00 0.00 C +ATOM 688 O ASN A 45 49.670 36.400 33.930 1.00 0.00 O +ATOM 689 N THR A 46 49.500 36.140 31.720 1.00 0.00 N +ATOM 690 H THR A 46 49.860 36.310 30.800 1.00 0.00 H +ATOM 691 CA THR A 46 48.230 35.450 31.880 1.00 0.00 C +ATOM 692 HA THR A 46 48.310 34.740 32.700 1.00 0.00 H +ATOM 693 CB THR A 46 47.150 36.480 32.200 1.00 0.00 C +ATOM 694 HB THR A 46 47.620 37.280 32.780 1.00 0.00 H +ATOM 695 CG2 THR A 46 46.470 37.120 31.000 1.00 0.00 C +ATOM 696 HG21 THR A 46 45.620 36.510 30.690 1.00 0.00 H +ATOM 697 HG22 THR A 46 46.130 38.120 31.260 1.00 0.00 H +ATOM 698 HG23 THR A 46 47.180 37.190 30.170 1.00 0.00 H +ATOM 699 OG1 THR A 46 46.080 35.970 32.970 1.00 0.00 O +ATOM 700 HG1 THR A 46 45.470 36.680 33.160 1.00 0.00 H +ATOM 701 C THR A 46 47.890 34.710 30.600 1.00 0.00 C +ATOM 702 O THR A 46 48.530 34.790 29.550 1.00 0.00 O +ATOM 703 N GLN A 47 46.780 33.980 30.630 1.00 0.00 N +ATOM 704 H GLN A 47 46.360 33.830 31.530 1.00 0.00 H +ATOM 705 CA GLN A 47 46.070 33.350 29.530 1.00 0.00 C +ATOM 706 HA GLN A 47 46.730 33.350 28.660 1.00 0.00 H +ATOM 707 CB GLN A 47 45.880 31.910 29.990 1.00 0.00 C +ATOM 708 HB3 GLN A 47 46.730 31.620 30.480 1.00 0.00 H +ATOM 709 HB2 GLN A 47 45.060 31.890 30.620 1.00 0.00 H +ATOM 710 CG GLN A 47 45.620 30.890 28.880 1.00 0.00 C +ATOM 711 HG3 GLN A 47 46.410 30.970 28.130 1.00 0.00 H +ATOM 712 HG2 GLN A 47 45.660 29.890 29.300 1.00 0.00 H +ATOM 713 CD GLN A 47 44.270 31.120 28.210 1.00 0.00 C +ATOM 714 OE1 GLN A 47 43.300 31.490 28.870 1.00 0.00 O +ATOM 715 NE2 GLN A 47 44.150 31.030 26.890 1.00 0.00 N +ATOM 716 HE21 GLN A 47 44.950 30.810 26.320 1.00 0.00 H +ATOM 717 HE22 GLN A 47 43.250 31.180 26.450 1.00 0.00 H +ATOM 718 C GLN A 47 44.820 34.160 29.180 1.00 0.00 C +ATOM 719 O GLN A 47 44.070 34.580 30.060 1.00 0.00 O +ATOM 720 N SER A 48 44.580 34.290 27.880 1.00 0.00 N +ATOM 721 H SER A 48 45.210 33.900 27.190 1.00 0.00 H +ATOM 722 CA SER A 48 43.400 35.000 27.440 1.00 0.00 C +ATOM 723 HA SER A 48 42.600 34.860 28.160 1.00 0.00 H +ATOM 724 CB SER A 48 43.710 36.490 27.300 1.00 0.00 C +ATOM 725 HB3 SER A 48 44.180 36.860 28.220 1.00 0.00 H +ATOM 726 HB2 SER A 48 44.390 36.660 26.460 1.00 0.00 H +ATOM 727 OG SER A 48 42.500 37.180 27.080 1.00 0.00 O +ATOM 728 HG SER A 48 42.470 37.470 26.170 1.00 0.00 H +ATOM 729 C SER A 48 42.980 34.400 26.100 1.00 0.00 C +ATOM 730 O SER A 48 43.870 34.200 25.280 1.00 0.00 O +ATOM 731 N GLN A 49 41.690 34.220 25.820 1.00 0.00 N +ATOM 732 H GLN A 49 41.000 34.370 26.550 1.00 0.00 H +ATOM 733 CA GLN A 49 41.190 33.830 24.520 1.00 0.00 C +ATOM 734 HA GLN A 49 41.900 33.110 24.110 1.00 0.00 H +ATOM 735 CB GLN A 49 39.840 33.120 24.630 1.00 0.00 C +ATOM 736 HB3 GLN A 49 39.230 33.750 25.130 1.00 0.00 H +ATOM 737 HB2 GLN A 49 39.520 32.950 23.690 1.00 0.00 H +ATOM 738 CG GLN A 49 39.810 31.790 25.360 1.00 0.00 C +ATOM 739 HG3 GLN A 49 40.120 31.940 26.370 1.00 0.00 H +ATOM 740 HG2 GLN A 49 38.800 31.430 25.370 1.00 0.00 H +ATOM 741 CD GLN A 49 40.700 30.730 24.730 1.00 0.00 C +ATOM 742 OE1 GLN A 49 41.810 30.500 25.210 1.00 0.00 O +ATOM 743 NE2 GLN A 49 40.320 30.140 23.600 1.00 0.00 N +ATOM 744 HE21 GLN A 49 39.450 30.400 23.160 1.00 0.00 H +ATOM 745 HE22 GLN A 49 40.910 29.440 23.170 1.00 0.00 H +ATOM 746 C GLN A 49 41.150 35.010 23.550 1.00 0.00 C +ATOM 747 O GLN A 49 41.350 34.820 22.360 1.00 0.00 O +ATOM 748 N SER A 50 40.790 36.200 24.030 1.00 0.00 N +ATOM 749 H SER A 50 40.580 36.280 25.010 1.00 0.00 H +ATOM 750 CA SER A 50 40.650 37.420 23.250 1.00 0.00 C +ATOM 751 HA SER A 50 40.740 37.210 22.180 1.00 0.00 H +ATOM 752 CB SER A 50 39.260 37.950 23.570 1.00 0.00 C +ATOM 753 HB3 SER A 50 39.050 38.750 22.920 1.00 0.00 H +ATOM 754 HB2 SER A 50 38.570 37.170 23.440 1.00 0.00 H +ATOM 755 OG SER A 50 39.130 38.430 24.900 1.00 0.00 O +ATOM 756 HG SER A 50 39.130 37.670 25.490 1.00 0.00 H +ATOM 757 C SER A 50 41.710 38.410 23.700 1.00 0.00 C +ATOM 758 O SER A 50 42.460 38.300 24.660 1.00 0.00 O +ATOM 759 N SER A 51 41.710 39.560 23.020 1.00 0.00 N +ATOM 760 H SER A 51 41.270 39.610 22.110 1.00 0.00 H +ATOM 761 CA SER A 51 42.320 40.770 23.550 1.00 0.00 C +ATOM 762 HA SER A 51 42.090 40.800 24.610 1.00 0.00 H +ATOM 763 CB SER A 51 43.830 40.870 23.410 1.00 0.00 C +ATOM 764 HB3 SER A 51 44.170 41.930 23.560 1.00 0.00 H +ATOM 765 HB2 SER A 51 44.340 40.240 24.180 1.00 0.00 H +ATOM 766 OG SER A 51 44.150 40.430 22.110 1.00 0.00 O +ATOM 767 HG SER A 51 44.000 39.490 22.060 1.00 0.00 H +ATOM 768 C SER A 51 41.620 41.960 22.910 1.00 0.00 C +ATOM 769 O SER A 51 41.250 41.880 21.740 1.00 0.00 O +ATOM 770 N LYS A 52 41.410 43.030 23.680 1.00 0.00 N +ATOM 771 H LYS A 52 41.690 42.980 24.650 1.00 0.00 H +ATOM 772 CA LYS A 52 40.820 44.280 23.250 1.00 0.00 C +ATOM 773 HA LYS A 52 40.720 44.240 22.170 1.00 0.00 H +ATOM 774 CB LYS A 52 39.410 44.340 23.840 1.00 0.00 C +ATOM 775 HB3 LYS A 52 38.840 43.570 23.410 1.00 0.00 H +ATOM 776 HB2 LYS A 52 39.480 44.220 24.880 1.00 0.00 H +ATOM 777 CG LYS A 52 38.710 45.670 23.570 1.00 0.00 C +ATOM 778 HG3 LYS A 52 39.220 46.420 24.090 1.00 0.00 H +ATOM 779 HG2 LYS A 52 38.740 45.850 22.530 1.00 0.00 H +ATOM 780 CD LYS A 52 37.250 45.700 24.010 1.00 0.00 C +ATOM 781 HD3 LYS A 52 36.810 46.680 23.780 1.00 0.00 H +ATOM 782 HD2 LYS A 52 36.680 44.920 23.470 1.00 0.00 H +ATOM 783 CE LYS A 52 37.180 45.440 25.510 1.00 0.00 C +ATOM 784 HE3 LYS A 52 37.760 44.550 25.740 1.00 0.00 H +ATOM 785 HE2 LYS A 52 37.620 46.270 26.040 1.00 0.00 H +ATOM 786 NZ LYS A 52 35.800 45.240 25.980 1.00 0.00 N +ATOM 787 HZ1 LYS A 52 35.810 44.820 26.900 1.00 0.00 H +ATOM 788 HZ2 LYS A 52 35.330 46.140 26.030 1.00 0.00 H +ATOM 789 HZ3 LYS A 52 35.310 44.640 25.340 1.00 0.00 H +ATOM 790 C LYS A 52 41.590 45.550 23.590 1.00 0.00 C +ATOM 791 O LYS A 52 41.900 45.770 24.760 1.00 0.00 O +ATOM 792 N ALA A 53 41.880 46.290 22.520 1.00 0.00 N +ATOM 793 H ALA A 53 41.500 45.990 21.630 1.00 0.00 H +ATOM 794 CA ALA A 53 42.680 47.500 22.460 1.00 0.00 C +ATOM 795 HA ALA A 53 43.360 47.500 23.310 1.00 0.00 H +ATOM 796 CB ALA A 53 43.520 47.420 21.190 1.00 0.00 C +ATOM 797 HB1 ALA A 53 42.910 47.710 20.330 1.00 0.00 H +ATOM 798 HB2 ALA A 53 44.370 48.100 21.270 1.00 0.00 H +ATOM 799 HB3 ALA A 53 43.890 46.400 21.050 1.00 0.00 H +ATOM 800 C ALA A 53 41.820 48.760 22.550 1.00 0.00 C +ATOM 801 O ALA A 53 40.850 48.940 21.820 1.00 0.00 O +ATOM 802 N VAL A 54 42.300 49.720 23.350 1.00 0.00 N +ATOM 803 H VAL A 54 43.120 49.550 23.920 1.00 0.00 H +ATOM 804 CA VAL A 54 41.650 51.010 23.410 1.00 0.00 C +ATOM 805 HA VAL A 54 41.150 51.180 22.450 1.00 0.00 H +ATOM 806 CB VAL A 54 40.590 51.000 24.510 1.00 0.00 C +ATOM 807 HB VAL A 54 39.930 50.160 24.280 1.00 0.00 H +ATOM 808 CG1 VAL A 54 41.070 50.790 25.940 1.00 0.00 C +ATOM 809 HG11 VAL A 54 40.230 50.890 26.620 1.00 0.00 H +ATOM 810 HG12 VAL A 54 41.510 49.800 26.040 1.00 0.00 H +ATOM 811 HG13 VAL A 54 41.820 51.540 26.190 1.00 0.00 H +ATOM 812 CG2 VAL A 54 39.720 52.250 24.460 1.00 0.00 C +ATOM 813 HG21 VAL A 54 39.260 52.340 23.480 1.00 0.00 H +ATOM 814 HG22 VAL A 54 38.940 52.180 25.220 1.00 0.00 H +ATOM 815 HG23 VAL A 54 40.330 53.130 24.660 1.00 0.00 H +ATOM 816 C VAL A 54 42.720 52.090 23.570 1.00 0.00 C +ATOM 817 O VAL A 54 43.790 51.840 24.120 1.00 0.00 O +ATOM 818 N VAL A 55 42.510 53.220 22.890 1.00 0.00 N +ATOM 819 H VAL A 55 41.670 53.290 22.340 1.00 0.00 H +ATOM 820 CA VAL A 55 43.380 54.380 22.870 1.00 0.00 C +ATOM 821 HA VAL A 55 44.100 54.270 23.670 1.00 0.00 H +ATOM 822 CB VAL A 55 44.170 54.560 21.570 1.00 0.00 C +ATOM 823 HB VAL A 55 43.510 54.970 20.810 1.00 0.00 H +ATOM 824 CG1 VAL A 55 45.350 55.510 21.760 1.00 0.00 C +ATOM 825 HG11 VAL A 55 45.830 55.680 20.790 1.00 0.00 H +ATOM 826 HG12 VAL A 55 45.000 56.460 22.160 1.00 0.00 H +ATOM 827 HG13 VAL A 55 46.070 55.060 22.440 1.00 0.00 H +ATOM 828 CG2 VAL A 55 44.630 53.170 21.140 1.00 0.00 C +ATOM 829 HG21 VAL A 55 45.370 53.270 20.350 1.00 0.00 H +ATOM 830 HG22 VAL A 55 45.070 52.650 21.990 1.00 0.00 H +ATOM 831 HG23 VAL A 55 43.780 52.610 20.770 1.00 0.00 H +ATOM 832 C VAL A 55 42.460 55.540 23.240 1.00 0.00 C +ATOM 833 O VAL A 55 41.330 55.670 22.790 1.00 0.00 O +ATOM 834 N HIS A 56 43.110 56.480 23.930 1.00 0.00 N +ATOM 835 H HIS A 56 44.080 56.290 24.160 1.00 0.00 H +ATOM 836 CA HIS A 56 42.630 57.750 24.420 1.00 0.00 C +ATOM 837 HA HIS A 56 41.800 58.050 23.760 1.00 0.00 H +ATOM 838 CB HIS A 56 42.050 57.670 25.830 1.00 0.00 C +ATOM 839 HB3 HIS A 56 42.730 57.140 26.430 1.00 0.00 H +ATOM 840 HB2 HIS A 56 42.000 58.640 26.220 1.00 0.00 H +ATOM 841 CG HIS A 56 40.700 57.030 25.980 1.00 0.00 C +ATOM 842 ND1 HIS A 56 39.500 57.700 26.240 1.00 0.00 N +ATOM 843 CE1 HIS A 56 38.550 56.760 26.240 1.00 0.00 C +ATOM 844 HE1 HIS A 56 37.500 56.970 26.300 1.00 0.00 H +ATOM 845 NE2 HIS A 56 39.070 55.520 26.150 1.00 0.00 N +ATOM 846 HE2 HIS A 56 38.580 54.650 26.250 1.00 0.00 H +ATOM 847 CD2 HIS A 56 40.420 55.690 25.900 1.00 0.00 C +ATOM 848 HD2 HIS A 56 41.130 54.910 25.680 1.00 0.00 H +ATOM 849 C HIS A 56 43.670 58.850 24.320 1.00 0.00 C +ATOM 850 O HIS A 56 44.760 58.670 24.870 1.00 0.00 O +ATOM 851 N GLY A 57 43.320 59.970 23.680 1.00 0.00 N +ATOM 852 H GLY A 57 42.470 59.980 23.140 1.00 0.00 H +ATOM 853 CA GLY A 57 44.100 61.190 23.730 1.00 0.00 C +ATOM 854 HA3 GLY A 57 45.210 60.960 23.780 1.00 0.00 H +ATOM 855 HA2 GLY A 57 43.930 61.810 22.800 1.00 0.00 H +ATOM 856 C GLY A 57 43.640 61.930 24.970 1.00 0.00 C +ATOM 857 O GLY A 57 42.480 62.330 25.010 1.00 0.00 O +ATOM 858 N ILE A 58 44.450 62.160 26.010 1.00 0.00 N +ATOM 859 H ILE A 58 45.350 61.710 26.030 1.00 0.00 H +ATOM 860 CA ILE A 58 44.130 63.020 27.130 1.00 0.00 C +ATOM 861 HA ILE A 58 43.050 63.090 27.260 1.00 0.00 H +ATOM 862 CB ILE A 58 44.760 62.440 28.390 1.00 0.00 C +ATOM 863 HB ILE A 58 45.820 62.290 28.180 1.00 0.00 H +ATOM 864 CG2 ILE A 58 44.660 63.340 29.620 1.00 0.00 C +ATOM 865 HG21 ILE A 58 44.830 64.380 29.320 1.00 0.00 H +ATOM 866 HG22 ILE A 58 43.670 63.250 30.060 1.00 0.00 H +ATOM 867 HG23 ILE A 58 45.420 63.050 30.350 1.00 0.00 H +ATOM 868 CG1 ILE A 58 44.170 61.060 28.670 1.00 0.00 C +ATOM 869 HG13 ILE A 58 43.340 61.130 29.410 1.00 0.00 H +ATOM 870 HG12 ILE A 58 43.750 60.620 27.730 1.00 0.00 H +ATOM 871 CD1 ILE A 58 45.300 60.200 29.210 1.00 0.00 C +ATOM 872 HD11 ILE A 58 45.920 60.790 29.880 1.00 0.00 H +ATOM 873 HD12 ILE A 58 44.890 59.350 29.760 1.00 0.00 H +ATOM 874 HD13 ILE A 58 45.910 59.830 28.380 1.00 0.00 H +ATOM 875 C ILE A 58 44.700 64.390 26.800 1.00 0.00 C +ATOM 876 O ILE A 58 45.880 64.640 26.580 1.00 0.00 O +ATOM 877 N VAL A 59 43.740 65.320 26.760 1.00 0.00 N +ATOM 878 H VAL A 59 42.830 65.100 27.140 1.00 0.00 H +ATOM 879 CA VAL A 59 43.900 66.640 26.190 1.00 0.00 C +ATOM 880 HA VAL A 59 44.930 66.730 25.850 1.00 0.00 H +ATOM 881 CB VAL A 59 42.990 66.970 25.010 1.00 0.00 C +ATOM 882 HB VAL A 59 41.980 67.060 25.410 1.00 0.00 H +ATOM 883 CG1 VAL A 59 43.330 68.300 24.360 1.00 0.00 C +ATOM 884 HG11 VAL A 59 42.420 68.740 23.930 1.00 0.00 H +ATOM 885 HG12 VAL A 59 43.740 68.980 25.110 1.00 0.00 H +ATOM 886 HG13 VAL A 59 44.060 68.150 23.570 1.00 0.00 H +ATOM 887 CG2 VAL A 59 42.950 65.890 23.930 1.00 0.00 C +ATOM 888 HG21 VAL A 59 42.700 64.930 24.380 1.00 0.00 H +ATOM 889 HG22 VAL A 59 42.190 66.150 23.190 1.00 0.00 H +ATOM 890 HG23 VAL A 59 43.920 65.820 23.450 1.00 0.00 H +ATOM 891 C VAL A 59 43.710 67.630 27.330 1.00 0.00 C +ATOM 892 O VAL A 59 42.580 67.780 27.790 1.00 0.00 O +ATOM 893 N MET A 60 44.800 68.160 27.900 1.00 0.00 N +ATOM 894 H MET A 60 45.690 67.850 27.540 1.00 0.00 H +ATOM 895 CA MET A 60 44.880 69.130 28.970 1.00 0.00 C +ATOM 896 HA MET A 60 45.930 69.350 29.110 1.00 0.00 H +ATOM 897 CB MET A 60 44.170 70.450 28.700 1.00 0.00 C +ATOM 898 HB3 MET A 60 43.180 70.250 28.580 1.00 0.00 H +ATOM 899 HB2 MET A 60 44.340 71.060 29.500 1.00 0.00 H +ATOM 900 CG MET A 60 44.630 71.210 27.450 1.00 0.00 C +ATOM 901 HG3 MET A 60 45.670 71.540 27.580 1.00 0.00 H +ATOM 902 HG2 MET A 60 44.690 70.530 26.600 1.00 0.00 H +ATOM 903 SD MET A 60 43.580 72.630 27.030 1.00 0.00 S +ATOM 904 CE MET A 60 42.040 71.890 26.440 1.00 0.00 C +ATOM 905 HE1 MET A 60 42.260 71.190 25.630 1.00 0.00 H +ATOM 906 HE2 MET A 60 41.550 71.360 27.260 1.00 0.00 H +ATOM 907 HE3 MET A 60 41.380 72.680 26.070 1.00 0.00 H +ATOM 908 C MET A 60 44.360 68.570 30.290 1.00 0.00 C +ATOM 909 O MET A 60 43.910 69.260 31.210 1.00 0.00 O +ATOM 910 N GLY A 61 44.360 67.250 30.440 1.00 0.00 N +ATOM 911 H GLY A 61 44.650 66.680 29.650 1.00 0.00 H +ATOM 912 CA GLY A 61 43.970 66.520 31.630 1.00 0.00 C +ATOM 913 HA3 GLY A 61 44.710 65.790 31.830 1.00 0.00 H +ATOM 914 HA2 GLY A 61 43.910 67.200 32.430 1.00 0.00 H +ATOM 915 C GLY A 61 42.620 65.810 31.510 1.00 0.00 C +ATOM 916 O GLY A 61 42.320 65.010 32.390 1.00 0.00 O +ATOM 917 N ILE A 62 41.920 66.100 30.410 1.00 0.00 N +ATOM 918 H ILE A 62 42.310 66.740 29.740 1.00 0.00 H +ATOM 919 CA ILE A 62 40.610 65.560 30.090 1.00 0.00 C +ATOM 920 HA ILE A 62 40.150 65.150 30.990 1.00 0.00 H +ATOM 921 CB ILE A 62 39.820 66.780 29.620 1.00 0.00 C +ATOM 922 HB ILE A 62 40.280 67.150 28.700 1.00 0.00 H +ATOM 923 CG2 ILE A 62 38.390 66.350 29.290 1.00 0.00 C +ATOM 924 HG21 ILE A 62 37.860 67.180 28.830 1.00 0.00 H +ATOM 925 HG22 ILE A 62 38.420 65.510 28.600 1.00 0.00 H +ATOM 926 HG23 ILE A 62 37.880 66.050 30.210 1.00 0.00 H +ATOM 927 CG1 ILE A 62 39.720 67.950 30.600 1.00 0.00 C +ATOM 928 HG13 ILE A 62 38.910 67.770 31.300 1.00 0.00 H +ATOM 929 HG12 ILE A 62 40.660 68.040 31.140 1.00 0.00 H +ATOM 930 CD1 ILE A 62 39.460 69.250 29.850 1.00 0.00 C +ATOM 931 HD11 ILE A 62 40.090 69.300 28.960 1.00 0.00 H +ATOM 932 HD12 ILE A 62 38.410 69.280 29.540 1.00 0.00 H +ATOM 933 HD13 ILE A 62 39.670 70.100 30.490 1.00 0.00 H +ATOM 934 C ILE A 62 40.730 64.490 29.030 1.00 0.00 C +ATOM 935 O ILE A 62 41.460 64.770 28.080 1.00 0.00 O +ATOM 936 N PRO A 63 40.110 63.310 29.110 1.00 0.00 N +ATOM 937 CD PRO A 63 39.320 62.910 30.260 1.00 0.00 C +ATOM 938 HD3 PRO A 63 39.950 62.880 31.200 1.00 0.00 H +ATOM 939 HD2 PRO A 63 38.470 63.640 30.440 1.00 0.00 H +ATOM 940 CG PRO A 63 38.800 61.530 29.890 1.00 0.00 C +ATOM 941 HG3 PRO A 63 38.690 60.880 30.800 1.00 0.00 H +ATOM 942 HG2 PRO A 63 37.790 61.590 29.390 1.00 0.00 H +ATOM 943 CB PRO A 63 39.840 60.960 28.930 1.00 0.00 C +ATOM 944 HB3 PRO A 63 40.780 60.510 29.480 1.00 0.00 H +ATOM 945 HB2 PRO A 63 39.430 60.090 28.260 1.00 0.00 H +ATOM 946 CA PRO A 63 40.160 62.230 28.150 1.00 0.00 C +ATOM 947 HA PRO A 63 41.180 62.150 27.770 1.00 0.00 H +ATOM 948 C PRO A 63 39.220 62.390 26.950 1.00 0.00 C +ATOM 949 O PRO A 63 38.130 62.940 27.030 1.00 0.00 O +ATOM 950 N VAL A 64 39.600 61.860 25.790 1.00 0.00 N +ATOM 951 H VAL A 64 40.530 61.480 25.730 1.00 0.00 H +ATOM 952 CA VAL A 64 38.810 61.760 24.580 1.00 0.00 C +ATOM 953 HA VAL A 64 37.740 61.800 24.800 1.00 0.00 H +ATOM 954 CB VAL A 64 39.200 62.830 23.570 1.00 0.00 C +ATOM 955 HB VAL A 64 40.160 62.570 23.120 1.00 0.00 H +ATOM 956 CG1 VAL A 64 38.120 62.870 22.480 1.00 0.00 C +ATOM 957 HG11 VAL A 64 37.170 63.160 22.930 1.00 0.00 H +ATOM 958 HG12 VAL A 64 38.410 63.590 21.720 1.00 0.00 H +ATOM 959 HG13 VAL A 64 38.030 61.880 22.030 1.00 0.00 H +ATOM 960 CG2 VAL A 64 39.290 64.220 24.180 1.00 0.00 C +ATOM 961 HG21 VAL A 64 40.190 64.300 24.790 1.00 0.00 H +ATOM 962 HG22 VAL A 64 39.320 64.970 23.390 1.00 0.00 H +ATOM 963 HG23 VAL A 64 38.420 64.400 24.810 1.00 0.00 H +ATOM 964 C VAL A 64 39.170 60.410 23.960 1.00 0.00 C +ATOM 965 O VAL A 64 40.310 60.220 23.550 1.00 0.00 O +ATOM 966 N PRO A 65 38.250 59.490 23.680 1.00 0.00 N +ATOM 967 CD PRO A 65 36.840 59.550 24.000 1.00 0.00 C +ATOM 968 HD3 PRO A 65 36.700 59.950 25.020 1.00 0.00 H +ATOM 969 HD2 PRO A 65 36.320 60.200 23.280 1.00 0.00 H +ATOM 970 CG PRO A 65 36.270 58.130 23.920 1.00 0.00 C +ATOM 971 HG3 PRO A 65 36.230 57.640 24.950 1.00 0.00 H +ATOM 972 HG2 PRO A 65 35.200 58.130 23.510 1.00 0.00 H +ATOM 973 CB PRO A 65 37.240 57.420 22.990 1.00 0.00 C +ATOM 974 HB3 PRO A 65 37.450 56.390 23.360 1.00 0.00 H +ATOM 975 HB2 PRO A 65 36.800 57.340 21.960 1.00 0.00 H +ATOM 976 CA PRO A 65 38.510 58.260 22.970 1.00 0.00 C +ATOM 977 HA PRO A 65 39.290 57.710 23.500 1.00 0.00 H +ATOM 978 C PRO A 65 38.980 58.490 21.540 1.00 0.00 C +ATOM 979 O PRO A 65 38.390 59.260 20.790 1.00 0.00 O +ATOM 980 N PHE A 66 40.110 57.830 21.270 1.00 0.00 N +ATOM 981 H PHE A 66 40.470 57.190 21.960 1.00 0.00 H +ATOM 982 CA PHE A 66 40.880 57.940 20.040 1.00 0.00 C +ATOM 983 HA PHE A 66 40.470 58.790 19.490 1.00 0.00 H +ATOM 984 CB PHE A 66 42.360 58.230 20.280 1.00 0.00 C +ATOM 985 HB3 PHE A 66 42.640 57.780 21.190 1.00 0.00 H +ATOM 986 HB2 PHE A 66 42.920 57.740 19.540 1.00 0.00 H +ATOM 987 CG PHE A 66 42.780 59.680 20.320 1.00 0.00 C +ATOM 988 CD1 PHE A 66 41.870 60.650 20.750 1.00 0.00 C +ATOM 989 HD1 PHE A 66 40.860 60.400 21.050 1.00 0.00 H +ATOM 990 CE1 PHE A 66 42.360 61.960 20.760 1.00 0.00 C +ATOM 991 HE1 PHE A 66 41.710 62.760 21.070 1.00 0.00 H +ATOM 992 CZ PHE A 66 43.670 62.250 20.370 1.00 0.00 C +ATOM 993 HZ PHE A 66 44.030 63.270 20.360 1.00 0.00 H +ATOM 994 CE2 PHE A 66 44.510 61.200 19.980 1.00 0.00 C +ATOM 995 HE2 PHE A 66 45.540 61.430 19.760 1.00 0.00 H +ATOM 996 CD2 PHE A 66 44.090 59.870 19.860 1.00 0.00 C +ATOM 997 HD2 PHE A 66 44.710 59.080 19.460 1.00 0.00 H +ATOM 998 C PHE A 66 40.690 56.710 19.160 1.00 0.00 C +ATOM 999 O PHE A 66 41.280 55.690 19.490 1.00 0.00 O +ATOM 1000 N PRO A 67 39.950 56.720 18.060 1.00 0.00 N +ATOM 1001 CD PRO A 67 38.900 57.690 17.810 1.00 0.00 C +ATOM 1002 HD3 PRO A 67 38.560 58.180 18.770 1.00 0.00 H +ATOM 1003 HD2 PRO A 67 39.260 58.520 17.120 1.00 0.00 H +ATOM 1004 CG PRO A 67 37.770 56.900 17.160 1.00 0.00 C +ATOM 1005 HG3 PRO A 67 37.060 56.480 17.940 1.00 0.00 H +ATOM 1006 HG2 PRO A 67 37.160 57.540 16.450 1.00 0.00 H +ATOM 1007 CB PRO A 67 38.490 55.780 16.420 1.00 0.00 C +ATOM 1008 HB3 PRO A 67 37.830 54.850 16.280 1.00 0.00 H +ATOM 1009 HB2 PRO A 67 38.820 56.100 15.360 1.00 0.00 H +ATOM 1010 CA PRO A 67 39.690 55.500 17.320 1.00 0.00 C +ATOM 1011 HA PRO A 67 39.400 54.720 18.040 1.00 0.00 H +ATOM 1012 C PRO A 67 40.850 54.980 16.490 1.00 0.00 C +ATOM 1013 O PRO A 67 41.620 55.760 15.940 1.00 0.00 O +ATOM 1014 N ILE A 68 41.010 53.650 16.470 1.00 0.00 N +ATOM 1015 H ILE A 68 40.350 53.080 16.990 1.00 0.00 H +ATOM 1016 CA ILE A 68 42.050 52.940 15.750 1.00 0.00 C +ATOM 1017 HA ILE A 68 42.650 53.670 15.210 1.00 0.00 H +ATOM 1018 CB ILE A 68 42.940 52.230 16.760 1.00 0.00 C +ATOM 1019 HB ILE A 68 43.540 51.560 16.150 1.00 0.00 H +ATOM 1020 CG2 ILE A 68 43.970 53.120 17.440 1.00 0.00 C +ATOM 1021 HG21 ILE A 68 44.530 53.670 16.690 1.00 0.00 H +ATOM 1022 HG22 ILE A 68 43.470 53.830 18.100 1.00 0.00 H +ATOM 1023 HG23 ILE A 68 44.660 52.510 18.030 1.00 0.00 H +ATOM 1024 CG1 ILE A 68 42.190 51.290 17.710 1.00 0.00 C +ATOM 1025 HG13 ILE A 68 41.630 51.880 18.340 1.00 0.00 H +ATOM 1026 HG12 ILE A 68 41.590 50.690 17.130 1.00 0.00 H +ATOM 1027 CD1 ILE A 68 43.060 50.380 18.560 1.00 0.00 C +ATOM 1028 HD11 ILE A 68 43.630 50.980 19.270 1.00 0.00 H +ATOM 1029 HD12 ILE A 68 42.430 49.680 19.110 1.00 0.00 H +ATOM 1030 HD13 ILE A 68 43.750 49.830 17.920 1.00 0.00 H +ATOM 1031 C ILE A 68 41.450 51.970 14.750 1.00 0.00 C +ATOM 1032 O ILE A 68 40.340 51.500 14.990 1.00 0.00 O +ATOM 1033 N PRO A 69 42.120 51.690 13.620 1.00 0.00 N +ATOM 1034 CD PRO A 69 43.470 52.140 13.350 1.00 0.00 C +ATOM 1035 HD3 PRO A 69 43.520 53.250 13.410 1.00 0.00 H +ATOM 1036 HD2 PRO A 69 44.180 51.720 14.100 1.00 0.00 H +ATOM 1037 CG PRO A 69 43.830 51.650 11.950 1.00 0.00 C +ATOM 1038 HG3 PRO A 69 43.830 52.500 11.240 1.00 0.00 H +ATOM 1039 HG2 PRO A 69 44.840 51.200 11.950 1.00 0.00 H +ATOM 1040 CB PRO A 69 42.780 50.620 11.550 1.00 0.00 C +ATOM 1041 HB3 PRO A 69 42.380 50.830 10.510 1.00 0.00 H +ATOM 1042 HB2 PRO A 69 43.210 49.580 11.540 1.00 0.00 H +ATOM 1043 CA PRO A 69 41.680 50.760 12.600 1.00 0.00 C +ATOM 1044 HA PRO A 69 40.850 51.240 12.100 1.00 0.00 H +ATOM 1045 C PRO A 69 41.200 49.360 12.970 1.00 0.00 C +ATOM 1046 O PRO A 69 40.390 48.710 12.310 1.00 0.00 O +ATOM 1047 N GLU A 70 41.720 48.920 14.120 1.00 0.00 N +ATOM 1048 H GLU A 70 42.380 49.490 14.620 1.00 0.00 H +ATOM 1049 CA GLU A 70 41.360 47.630 14.690 1.00 0.00 C +ATOM 1050 HA GLU A 70 40.320 47.430 14.450 1.00 0.00 H +ATOM 1051 CB GLU A 70 42.230 46.540 14.070 1.00 0.00 C +ATOM 1052 HB3 GLU A 70 42.120 46.600 13.020 1.00 0.00 H +ATOM 1053 HB2 GLU A 70 43.220 46.710 14.350 1.00 0.00 H +ATOM 1054 CG GLU A 70 41.840 45.130 14.500 1.00 0.00 C +ATOM 1055 HG3 GLU A 70 42.480 44.410 14.010 1.00 0.00 H +ATOM 1056 HG2 GLU A 70 42.000 45.030 15.570 1.00 0.00 H +ATOM 1057 CD GLU A 70 40.390 44.820 14.180 1.00 0.00 C +ATOM 1058 OE1 GLU A 70 40.080 44.600 12.990 1.00 0.00 O +ATOM 1059 OE2 GLU A 70 39.560 44.760 15.110 1.00 0.00 O +ATOM 1060 C GLU A 70 41.520 47.650 16.200 1.00 0.00 C +ATOM 1061 O GLU A 70 42.650 47.830 16.660 1.00 0.00 O +ATOM 1062 N SER A 71 40.390 47.430 16.880 1.00 0.00 N +ATOM 1063 H SER A 71 39.510 47.410 16.390 1.00 0.00 H +ATOM 1064 CA SER A 71 40.370 47.200 18.310 1.00 0.00 C +ATOM 1065 HA SER A 71 41.120 47.860 18.740 1.00 0.00 H +ATOM 1066 CB SER A 71 39.030 47.640 18.890 1.00 0.00 C +ATOM 1067 HB3 SER A 71 38.240 47.040 18.460 1.00 0.00 H +ATOM 1068 HB2 SER A 71 39.050 47.510 19.960 1.00 0.00 H +ATOM 1069 OG SER A 71 38.770 49.000 18.600 1.00 0.00 O +ATOM 1070 HG SER A 71 38.970 49.520 19.380 1.00 0.00 H +ATOM 1071 C SER A 71 40.690 45.790 18.800 1.00 0.00 C +ATOM 1072 O SER A 71 41.190 45.650 19.910 1.00 0.00 O +ATOM 1073 N ASP A 72 40.590 44.760 17.970 1.00 0.00 N +ATOM 1074 H ASP A 72 40.270 44.930 17.030 1.00 0.00 H +ATOM 1075 CA ASP A 72 40.910 43.380 18.290 1.00 0.00 C +ATOM 1076 HA ASP A 72 40.490 43.170 19.280 1.00 0.00 H +ATOM 1077 CB ASP A 72 40.300 42.390 17.310 1.00 0.00 C +ATOM 1078 HB3 ASP A 72 39.340 42.750 16.990 1.00 0.00 H +ATOM 1079 HB2 ASP A 72 40.940 42.320 16.440 1.00 0.00 H +ATOM 1080 CG ASP A 72 40.130 41.000 17.910 1.00 0.00 C +ATOM 1081 OD1 ASP A 72 41.120 40.440 18.440 1.00 0.00 O +ATOM 1082 OD2 ASP A 72 38.980 40.510 17.910 1.00 0.00 O +ATOM 1083 C ASP A 72 42.420 43.220 18.390 1.00 0.00 C +ATOM 1084 O ASP A 72 43.070 43.320 17.360 1.00 0.00 O +ATOM 1085 N GLY A 73 42.940 42.860 19.570 1.00 0.00 N +ATOM 1086 H GLY A 73 42.340 42.720 20.370 1.00 0.00 H +ATOM 1087 CA GLY A 73 44.370 42.670 19.720 1.00 0.00 C +ATOM 1088 HA3 GLY A 73 44.880 43.530 19.330 1.00 0.00 H +ATOM 1089 HA2 GLY A 73 44.590 42.560 20.770 1.00 0.00 H +ATOM 1090 C GLY A 73 44.850 41.420 18.990 1.00 0.00 C +ATOM 1091 O GLY A 73 45.960 41.370 18.460 1.00 0.00 O +ATOM 1092 N CYS A 74 43.950 40.470 18.750 1.00 0.00 N +ATOM 1093 H CYS A 74 43.010 40.580 19.110 1.00 0.00 H +ATOM 1094 CA CYS A 74 44.210 39.250 18.020 1.00 0.00 C +ATOM 1095 HA CYS A 74 45.220 38.910 18.260 1.00 0.00 H +ATOM 1096 CB CYS A 74 43.220 38.170 18.440 1.00 0.00 C +ATOM 1097 HB3 CYS A 74 42.290 38.390 18.010 1.00 0.00 H +ATOM 1098 HB2 CYS A 74 43.510 37.270 18.010 1.00 0.00 H +ATOM 1099 SG CYS A 74 42.960 37.880 20.210 1.00 0.00 S +ATOM 1100 C CYS A 74 44.110 39.420 16.510 1.00 0.00 C +ATOM 1101 O CYS A 74 44.530 38.490 15.820 1.00 0.00 O +ATOM 1102 N LYS A 75 43.590 40.510 15.950 1.00 0.00 N +ATOM 1103 H LYS A 75 43.080 41.150 16.540 1.00 0.00 H +ATOM 1104 CA LYS A 75 43.670 40.870 14.550 1.00 0.00 C +ATOM 1105 HA LYS A 75 43.830 39.940 14.000 1.00 0.00 H +ATOM 1106 CB LYS A 75 42.360 41.450 14.020 1.00 0.00 C +ATOM 1107 HB3 LYS A 75 42.070 42.250 14.660 1.00 0.00 H +ATOM 1108 HB2 LYS A 75 42.520 41.810 13.040 1.00 0.00 H +ATOM 1109 CG LYS A 75 41.240 40.420 13.990 1.00 0.00 C +ATOM 1110 HG3 LYS A 75 41.550 39.550 13.410 1.00 0.00 H +ATOM 1111 HG2 LYS A 75 41.000 40.100 15.020 1.00 0.00 H +ATOM 1112 CD LYS A 75 40.010 41.060 13.360 1.00 0.00 C +ATOM 1113 HD3 LYS A 75 39.690 41.940 13.940 1.00 0.00 H +ATOM 1114 HD2 LYS A 75 40.240 41.390 12.330 1.00 0.00 H +ATOM 1115 CE LYS A 75 38.890 40.030 13.330 1.00 0.00 C +ATOM 1116 HE3 LYS A 75 39.160 39.230 12.660 1.00 0.00 H +ATOM 1117 HE2 LYS A 75 38.780 39.610 14.310 1.00 0.00 H +ATOM 1118 NZ LYS A 75 37.600 40.590 12.900 1.00 0.00 N +ATOM 1119 HZ1 LYS A 75 37.220 41.160 13.640 1.00 0.00 H +ATOM 1120 HZ2 LYS A 75 37.740 41.160 12.080 1.00 0.00 H +ATOM 1121 HZ3 LYS A 75 36.950 39.840 12.690 1.00 0.00 H +ATOM 1122 C LYS A 75 44.930 41.700 14.320 1.00 0.00 C +ATOM 1123 O LYS A 75 45.650 41.690 13.330 1.00 0.00 O +ATOM 1124 N SER A 76 45.330 42.430 15.370 1.00 0.00 N +ATOM 1125 H SER A 76 44.700 42.450 16.160 1.00 0.00 H +ATOM 1126 CA SER A 76 46.530 43.220 15.570 1.00 0.00 C +ATOM 1127 HA SER A 76 46.630 43.770 14.630 1.00 0.00 H +ATOM 1128 CB SER A 76 46.160 44.300 16.580 1.00 0.00 C +ATOM 1129 HB3 SER A 76 45.990 43.840 17.550 1.00 0.00 H +ATOM 1130 HB2 SER A 76 46.960 45.010 16.650 1.00 0.00 H +ATOM 1131 OG SER A 76 44.980 44.970 16.180 1.00 0.00 O +ATOM 1132 HG SER A 76 44.230 44.530 16.590 1.00 0.00 H +ATOM 1133 C SER A 76 47.880 42.540 15.730 1.00 0.00 C +ATOM 1134 O SER A 76 48.640 42.960 16.600 1.00 0.00 O +ATOM 1135 N GLY A 77 48.160 41.410 15.090 1.00 0.00 N +ATOM 1136 H GLY A 77 47.420 40.950 14.570 1.00 0.00 H +ATOM 1137 CA GLY A 77 49.460 40.770 15.070 1.00 0.00 C +ATOM 1138 HA3 GLY A 77 49.580 40.320 14.140 1.00 0.00 H +ATOM 1139 HA2 GLY A 77 50.180 41.510 15.220 1.00 0.00 H +ATOM 1140 C GLY A 77 49.660 39.700 16.140 1.00 0.00 C +ATOM 1141 O GLY A 77 50.440 38.780 15.900 1.00 0.00 O +ATOM 1142 N ILE A 78 48.960 39.810 17.270 1.00 0.00 N +ATOM 1143 H ILE A 78 48.400 40.640 17.410 1.00 0.00 H +ATOM 1144 CA ILE A 78 48.920 38.810 18.320 1.00 0.00 C +ATOM 1145 HA ILE A 78 49.950 38.540 18.570 1.00 0.00 H +ATOM 1146 CB ILE A 78 48.250 39.340 19.580 1.00 0.00 C +ATOM 1147 HB ILE A 78 47.190 39.470 19.360 1.00 0.00 H +ATOM 1148 CG2 ILE A 78 48.370 38.340 20.730 1.00 0.00 C +ATOM 1149 HG21 ILE A 78 47.760 37.460 20.510 1.00 0.00 H +ATOM 1150 HG22 ILE A 78 49.410 38.040 20.830 1.00 0.00 H +ATOM 1151 HG23 ILE A 78 48.030 38.800 21.650 1.00 0.00 H +ATOM 1152 CG1 ILE A 78 48.810 40.670 20.060 1.00 0.00 C +ATOM 1153 HG13 ILE A 78 49.810 40.530 20.290 1.00 0.00 H +ATOM 1154 HG12 ILE A 78 48.690 41.360 19.290 1.00 0.00 H +ATOM 1155 CD1 ILE A 78 48.120 41.250 21.300 1.00 0.00 C +ATOM 1156 HD11 ILE A 78 47.060 41.020 21.270 1.00 0.00 H +ATOM 1157 HD12 ILE A 78 48.560 40.810 22.190 1.00 0.00 H +ATOM 1158 HD13 ILE A 78 48.260 42.330 21.320 1.00 0.00 H +ATOM 1159 C ILE A 78 48.220 37.570 17.780 1.00 0.00 C +ATOM 1160 O ILE A 78 47.010 37.530 17.590 1.00 0.00 O +ATOM 1161 N ARG A 79 48.870 36.410 17.770 1.00 0.00 N +ATOM 1162 H ARG A 79 49.880 36.440 17.870 1.00 0.00 H +ATOM 1163 CA ARG A 79 48.330 35.070 17.640 1.00 0.00 C +ATOM 1164 HA ARG A 79 47.560 35.070 16.870 1.00 0.00 H +ATOM 1165 CB ARG A 79 49.420 34.070 17.280 1.00 0.00 C +ATOM 1166 HB3 ARG A 79 49.990 34.450 16.460 1.00 0.00 H +ATOM 1167 HB2 ARG A 79 50.050 33.920 18.140 1.00 0.00 H +ATOM 1168 CG ARG A 79 48.820 32.720 16.880 1.00 0.00 C +ATOM 1169 HG3 ARG A 79 48.080 32.420 17.620 1.00 0.00 H +ATOM 1170 HG2 ARG A 79 48.340 32.820 15.910 1.00 0.00 H +ATOM 1171 CD ARG A 79 49.920 31.670 16.800 1.00 0.00 C +ATOM 1172 HD3 ARG A 79 50.490 31.700 17.700 1.00 0.00 H +ATOM 1173 HD2 ARG A 79 49.460 30.700 16.730 1.00 0.00 H +ATOM 1174 NE ARG A 79 50.810 31.840 15.650 1.00 0.00 N +ATOM 1175 HE ARG A 79 50.480 32.400 14.880 1.00 0.00 H +ATOM 1176 CZ ARG A 79 52.040 31.300 15.590 1.00 0.00 C +ATOM 1177 NH1 ARG A 79 52.500 30.570 16.620 1.00 0.00 N +ATOM 1178 HH11 ARG A 79 51.920 30.430 17.430 1.00 0.00 H +ATOM 1179 HH12 ARG A 79 53.420 30.160 16.570 1.00 0.00 H +ATOM 1180 NH2 ARG A 79 52.750 31.480 14.470 1.00 0.00 N +ATOM 1181 HH21 ARG A 79 52.360 32.010 13.700 1.00 0.00 H +ATOM 1182 HH22 ARG A 79 53.680 31.080 14.400 1.00 0.00 H +ATOM 1183 C ARG A 79 47.690 34.690 18.970 1.00 0.00 C +ATOM 1184 O ARG A 79 48.320 34.210 19.920 1.00 0.00 O +ATOM 1185 N CYS A 80 46.360 34.700 18.980 1.00 0.00 N +ATOM 1186 H CYS A 80 45.890 35.050 18.150 1.00 0.00 H +ATOM 1187 CA CYS A 80 45.470 34.290 20.040 1.00 0.00 C +ATOM 1188 HA CYS A 80 46.030 34.420 20.970 1.00 0.00 H +ATOM 1189 CB CYS A 80 44.300 35.260 20.110 1.00 0.00 C +ATOM 1190 HB3 CYS A 80 43.900 35.400 19.130 1.00 0.00 H +ATOM 1191 HB2 CYS A 80 43.500 34.800 20.650 1.00 0.00 H +ATOM 1192 SG CYS A 80 44.620 36.890 20.840 1.00 0.00 S +ATOM 1193 C CYS A 80 45.140 32.800 19.960 1.00 0.00 C +ATOM 1194 O CYS A 80 45.220 32.170 18.910 1.00 0.00 O +ATOM 1195 N PRO A 81 44.780 32.140 21.070 1.00 0.00 N +ATOM 1196 CD PRO A 81 44.250 30.790 21.000 1.00 0.00 C +ATOM 1197 HD3 PRO A 81 43.640 30.660 20.090 1.00 0.00 H +ATOM 1198 HD2 PRO A 81 45.080 30.060 20.970 1.00 0.00 H +ATOM 1199 CG PRO A 81 43.400 30.570 22.250 1.00 0.00 C +ATOM 1200 HG3 PRO A 81 42.280 30.870 22.100 1.00 0.00 H +ATOM 1201 HG2 PRO A 81 43.380 29.460 22.600 1.00 0.00 H +ATOM 1202 CB PRO A 81 44.140 31.490 23.220 1.00 0.00 C +ATOM 1203 HB3 PRO A 81 43.440 31.890 23.960 1.00 0.00 H +ATOM 1204 HB2 PRO A 81 44.930 30.930 23.730 1.00 0.00 H +ATOM 1205 CA PRO A 81 44.770 32.640 22.430 1.00 0.00 C +ATOM 1206 HA PRO A 81 44.150 33.520 22.500 1.00 0.00 H +ATOM 1207 C PRO A 81 46.190 32.960 22.870 1.00 0.00 C +ATOM 1208 O PRO A 81 47.200 32.480 22.370 1.00 0.00 O +ATOM 1209 N ILE A 82 46.210 33.840 23.880 1.00 0.00 N +ATOM 1210 H ILE A 82 45.300 34.140 24.220 1.00 0.00 H +ATOM 1211 CA ILE A 82 47.310 34.460 24.580 1.00 0.00 C +ATOM 1212 HA ILE A 82 48.170 34.500 23.910 1.00 0.00 H +ATOM 1213 CB ILE A 82 47.030 35.870 25.090 1.00 0.00 C +ATOM 1214 HB ILE A 82 46.070 35.840 25.600 1.00 0.00 H +ATOM 1215 CG2 ILE A 82 48.070 36.370 26.090 1.00 0.00 C +ATOM 1216 HG21 ILE A 82 47.710 37.290 26.560 1.00 0.00 H +ATOM 1217 HG22 ILE A 82 48.220 35.610 26.860 1.00 0.00 H +ATOM 1218 HG23 ILE A 82 49.010 36.560 25.580 1.00 0.00 H +ATOM 1219 CG1 ILE A 82 46.890 36.880 23.950 1.00 0.00 C +ATOM 1220 HG13 ILE A 82 47.850 37.180 23.670 1.00 0.00 H +ATOM 1221 HG12 ILE A 82 46.410 36.400 23.160 1.00 0.00 H +ATOM 1222 CD1 ILE A 82 46.090 38.130 24.290 1.00 0.00 C +ATOM 1223 HD11 ILE A 82 46.130 38.830 23.460 1.00 0.00 H +ATOM 1224 HD12 ILE A 82 45.060 37.860 24.490 1.00 0.00 H +ATOM 1225 HD13 ILE A 82 46.520 38.600 25.180 1.00 0.00 H +ATOM 1226 C ILE A 82 47.610 33.450 25.680 1.00 0.00 C +ATOM 1227 O ILE A 82 46.690 33.030 26.370 1.00 0.00 O +ATOM 1228 N GLU A 83 48.830 32.920 25.790 1.00 0.00 N +ATOM 1229 H GLU A 83 49.440 33.040 25.000 1.00 0.00 H +ATOM 1230 CA GLU A 83 49.420 32.190 26.890 1.00 0.00 C +ATOM 1231 HA GLU A 83 48.630 31.790 27.520 1.00 0.00 H +ATOM 1232 CB GLU A 83 50.250 31.040 26.330 1.00 0.00 C +ATOM 1233 HB3 GLU A 83 51.080 31.440 25.950 1.00 0.00 H +ATOM 1234 HB2 GLU A 83 50.440 30.420 27.090 1.00 0.00 H +ATOM 1235 CG GLU A 83 49.640 30.190 25.220 1.00 0.00 C +ATOM 1236 HG3 GLU A 83 49.540 30.780 24.410 1.00 0.00 H +ATOM 1237 HG2 GLU A 83 50.290 29.440 25.030 1.00 0.00 H +ATOM 1238 CD GLU A 83 48.280 29.540 25.460 1.00 0.00 C +ATOM 1239 OE1 GLU A 83 48.250 28.980 26.570 1.00 0.00 O +ATOM 1240 OE2 GLU A 83 47.450 29.280 24.560 1.00 0.00 O +ATOM 1241 C GLU A 83 50.410 32.960 27.760 1.00 0.00 C +ATOM 1242 O GLU A 83 51.010 33.930 27.310 1.00 0.00 O +ATOM 1243 N LYS A 84 50.520 32.540 29.020 1.00 0.00 N +ATOM 1244 H LYS A 84 49.940 31.770 29.320 1.00 0.00 H +ATOM 1245 CA LYS A 84 51.390 33.090 30.050 1.00 0.00 C +ATOM 1246 HA LYS A 84 51.180 34.150 30.160 1.00 0.00 H +ATOM 1247 CB LYS A 84 51.110 32.380 31.370 1.00 0.00 C +ATOM 1248 HB3 LYS A 84 50.050 32.410 31.550 1.00 0.00 H +ATOM 1249 HB2 LYS A 84 51.440 31.360 31.300 1.00 0.00 H +ATOM 1250 CG LYS A 84 51.820 33.070 32.530 1.00 0.00 C +ATOM 1251 HG3 LYS A 84 52.800 32.620 32.660 1.00 0.00 H +ATOM 1252 HG2 LYS A 84 51.940 34.130 32.300 1.00 0.00 H +ATOM 1253 CD LYS A 84 51.010 32.910 33.810 1.00 0.00 C +ATOM 1254 HD3 LYS A 84 50.060 33.600 33.850 1.00 0.00 H +ATOM 1255 HD2 LYS A 84 50.620 31.820 33.980 1.00 0.00 H +ATOM 1256 CE LYS A 84 52.090 33.320 34.810 1.00 0.00 C +ATOM 1257 HE3 LYS A 84 52.900 32.560 34.850 1.00 0.00 H +ATOM 1258 HE2 LYS A 84 52.570 34.280 34.500 1.00 0.00 H +ATOM 1259 NZ LYS A 84 51.460 33.470 36.130 1.00 0.00 N +ATOM 1260 HZ1 LYS A 84 50.680 34.110 36.070 1.00 0.00 H +ATOM 1261 HZ2 LYS A 84 51.130 32.570 36.450 1.00 0.00 H +ATOM 1262 HZ3 LYS A 84 52.140 33.830 36.790 1.00 0.00 H +ATOM 1263 C LYS A 84 52.820 32.920 29.540 1.00 0.00 C +ATOM 1264 O LYS A 84 53.220 31.910 28.960 1.00 0.00 O +ATOM 1265 N ASP A 85 53.680 33.910 29.820 1.00 0.00 N +ATOM 1266 H ASP A 85 53.290 34.790 30.130 1.00 0.00 H +ATOM 1267 CA ASP A 85 55.120 33.860 29.740 1.00 0.00 C +ATOM 1268 HA ASP A 85 55.430 34.810 30.180 1.00 0.00 H +ATOM 1269 CB ASP A 85 55.820 32.830 30.620 1.00 0.00 C +ATOM 1270 HB3 ASP A 85 55.470 31.890 30.340 1.00 0.00 H +ATOM 1271 HB2 ASP A 85 56.840 32.880 30.420 1.00 0.00 H +ATOM 1272 CG ASP A 85 55.620 32.970 32.120 1.00 0.00 C +ATOM 1273 OD1 ASP A 85 56.020 34.000 32.700 1.00 0.00 O +ATOM 1274 OD2 ASP A 85 55.280 31.940 32.730 1.00 0.00 O +ATOM 1275 C ASP A 85 55.590 33.980 28.300 1.00 0.00 C +ATOM 1276 O ASP A 85 56.790 34.060 28.020 1.00 0.00 O +ATOM 1277 N LYS A 86 54.680 33.970 27.330 1.00 0.00 N +ATOM 1278 H LYS A 86 53.720 33.750 27.570 1.00 0.00 H +ATOM 1279 CA LYS A 86 54.960 34.240 25.930 1.00 0.00 C +ATOM 1280 HA LYS A 86 55.930 33.780 25.740 1.00 0.00 H +ATOM 1281 CB LYS A 86 53.990 33.550 24.980 1.00 0.00 C +ATOM 1282 HB3 LYS A 86 53.010 33.870 25.210 1.00 0.00 H +ATOM 1283 HB2 LYS A 86 54.250 33.830 23.990 1.00 0.00 H +ATOM 1284 CG LYS A 86 54.050 32.030 25.080 1.00 0.00 C +ATOM 1285 HG3 LYS A 86 55.000 31.790 25.130 1.00 0.00 H +ATOM 1286 HG2 LYS A 86 53.560 31.790 25.900 1.00 0.00 H +ATOM 1287 CD LYS A 86 53.450 31.170 23.970 1.00 0.00 C +ATOM 1288 HD3 LYS A 86 52.520 31.570 23.730 1.00 0.00 H +ATOM 1289 HD2 LYS A 86 54.100 31.210 23.160 1.00 0.00 H +ATOM 1290 CE LYS A 86 53.250 29.700 24.320 1.00 0.00 C +ATOM 1291 HE3 LYS A 86 53.990 29.410 25.050 1.00 0.00 H +ATOM 1292 HE2 LYS A 86 52.280 29.580 24.780 1.00 0.00 H +ATOM 1293 NZ LYS A 86 53.350 28.820 23.150 1.00 0.00 N +ATOM 1294 HZ1 LYS A 86 54.300 28.800 22.820 1.00 0.00 H +ATOM 1295 HZ2 LYS A 86 53.060 27.890 23.410 1.00 0.00 H +ATOM 1296 HZ3 LYS A 86 52.740 29.170 22.420 1.00 0.00 H +ATOM 1297 C LYS A 86 55.170 35.730 25.700 1.00 0.00 C +ATOM 1298 O LYS A 86 54.480 36.580 26.270 1.00 0.00 O +ATOM 1299 N THR A 87 56.000 36.040 24.700 1.00 0.00 N +ATOM 1300 H THR A 87 56.510 35.280 24.270 1.00 0.00 H +ATOM 1301 CA THR A 87 56.250 37.360 24.160 1.00 0.00 C +ATOM 1302 HA THR A 87 55.840 38.070 24.880 1.00 0.00 H +ATOM 1303 CB THR A 87 57.740 37.650 24.070 1.00 0.00 C +ATOM 1304 HB THR A 87 58.200 37.010 23.320 1.00 0.00 H +ATOM 1305 CG2 THR A 87 58.080 39.110 23.790 1.00 0.00 C +ATOM 1306 HG21 THR A 87 59.100 39.180 23.400 1.00 0.00 H +ATOM 1307 HG22 THR A 87 57.390 39.510 23.050 1.00 0.00 H +ATOM 1308 HG23 THR A 87 58.010 39.690 24.710 1.00 0.00 H +ATOM 1309 OG1 THR A 87 58.350 37.440 25.330 1.00 0.00 O +ATOM 1310 HG1 THR A 87 59.150 36.930 25.190 1.00 0.00 H +ATOM 1311 C THR A 87 55.470 37.580 22.860 1.00 0.00 C +ATOM 1312 O THR A 87 55.450 36.720 21.980 1.00 0.00 O +ATOM 1313 N TYR A 88 54.950 38.780 22.630 1.00 0.00 N +ATOM 1314 H TYR A 88 55.140 39.520 23.290 1.00 0.00 H +ATOM 1315 CA TYR A 88 54.130 39.130 21.490 1.00 0.00 C +ATOM 1316 HA TYR A 88 54.300 38.400 20.690 1.00 0.00 H +ATOM 1317 CB TYR A 88 52.690 39.010 21.970 1.00 0.00 C +ATOM 1318 HB3 TYR A 88 52.540 39.710 22.720 1.00 0.00 H +ATOM 1319 HB2 TYR A 88 52.070 39.300 21.190 1.00 0.00 H +ATOM 1320 CG TYR A 88 52.200 37.680 22.480 1.00 0.00 C +ATOM 1321 CD1 TYR A 88 51.590 36.690 21.690 1.00 0.00 C +ATOM 1322 HD1 TYR A 88 51.410 36.870 20.640 1.00 0.00 H +ATOM 1323 CE1 TYR A 88 51.210 35.470 22.260 1.00 0.00 C +ATOM 1324 HE1 TYR A 88 50.790 34.700 21.640 1.00 0.00 H +ATOM 1325 CZ TYR A 88 51.350 35.240 23.650 1.00 0.00 C +ATOM 1326 OH TYR A 88 50.780 34.140 24.220 1.00 0.00 O +ATOM 1327 HH TYR A 88 50.890 34.120 25.180 1.00 0.00 H +ATOM 1328 CE2 TYR A 88 52.000 36.240 24.400 1.00 0.00 C +ATOM 1329 HE2 TYR A 88 52.170 36.070 25.450 1.00 0.00 H +ATOM 1330 CD2 TYR A 88 52.430 37.450 23.840 1.00 0.00 C +ATOM 1331 HD2 TYR A 88 52.930 38.190 24.440 1.00 0.00 H +ATOM 1332 C TYR A 88 54.340 40.530 20.920 1.00 0.00 C +ATOM 1333 O TYR A 88 54.830 41.380 21.660 1.00 0.00 O +ATOM 1334 N ASN A 89 53.970 40.830 19.670 1.00 0.00 N +ATOM 1335 H ASN A 89 53.540 40.100 19.120 1.00 0.00 H +ATOM 1336 CA ASN A 89 54.140 42.120 19.030 1.00 0.00 C +ATOM 1337 HA ASN A 89 54.560 42.810 19.750 1.00 0.00 H +ATOM 1338 CB ASN A 89 55.150 41.920 17.900 1.00 0.00 C +ATOM 1339 HB3 ASN A 89 55.030 40.930 17.510 1.00 0.00 H +ATOM 1340 HB2 ASN A 89 54.930 42.610 17.120 1.00 0.00 H +ATOM 1341 CG ASN A 89 56.590 42.110 18.340 1.00 0.00 C +ATOM 1342 OD1 ASN A 89 57.300 42.960 17.800 1.00 0.00 O +ATOM 1343 ND2 ASN A 89 57.100 41.300 19.280 1.00 0.00 N +ATOM 1344 HD21 ASN A 89 56.520 40.580 19.690 1.00 0.00 H +ATOM 1345 HD22 ASN A 89 58.050 41.420 19.580 1.00 0.00 H +ATOM 1346 C ASN A 89 52.810 42.660 18.540 1.00 0.00 C +ATOM 1347 O ASN A 89 52.340 42.230 17.490 1.00 0.00 O +ATOM 1348 N TYR A 90 52.270 43.580 19.350 1.00 0.00 N +ATOM 1349 H TYR A 90 52.760 43.910 20.160 1.00 0.00 H +ATOM 1350 CA TYR A 90 50.960 44.120 19.060 1.00 0.00 C +ATOM 1351 HA TYR A 90 50.390 43.360 18.520 1.00 0.00 H +ATOM 1352 CB TYR A 90 50.150 44.520 20.290 1.00 0.00 C +ATOM 1353 HB3 TYR A 90 49.730 43.620 20.770 1.00 0.00 H +ATOM 1354 HB2 TYR A 90 50.820 44.940 21.050 1.00 0.00 H +ATOM 1355 CG TYR A 90 49.040 45.490 19.980 1.00 0.00 C +ATOM 1356 CD1 TYR A 90 49.250 46.880 20.020 1.00 0.00 C +ATOM 1357 HD1 TYR A 90 50.230 47.240 20.280 1.00 0.00 H +ATOM 1358 CE1 TYR A 90 48.240 47.810 19.730 1.00 0.00 C +ATOM 1359 HE1 TYR A 90 48.440 48.870 19.770 1.00 0.00 H +ATOM 1360 CZ TYR A 90 46.960 47.340 19.380 1.00 0.00 C +ATOM 1361 OH TYR A 90 45.940 48.220 19.170 1.00 0.00 O +ATOM 1362 HH TYR A 90 45.180 47.830 18.730 1.00 0.00 H +ATOM 1363 CE2 TYR A 90 46.700 45.960 19.310 1.00 0.00 C +ATOM 1364 HE2 TYR A 90 45.720 45.580 19.060 1.00 0.00 H +ATOM 1365 CD2 TYR A 90 47.750 45.090 19.600 1.00 0.00 C +ATOM 1366 HD2 TYR A 90 47.570 44.030 19.520 1.00 0.00 H +ATOM 1367 C TYR A 90 51.270 45.240 18.080 1.00 0.00 C +ATOM 1368 O TYR A 90 51.880 46.240 18.460 1.00 0.00 O +ATOM 1369 N VAL A 91 50.740 45.090 16.860 1.00 0.00 N +ATOM 1370 H VAL A 91 50.180 44.270 16.670 1.00 0.00 H +ATOM 1371 CA VAL A 91 50.930 46.040 15.780 1.00 0.00 C +ATOM 1372 HA VAL A 91 51.540 46.850 16.180 1.00 0.00 H +ATOM 1373 CB VAL A 91 51.680 45.490 14.580 1.00 0.00 C +ATOM 1374 HB VAL A 91 51.130 44.640 14.160 1.00 0.00 H +ATOM 1375 CG1 VAL A 91 51.860 46.550 13.500 1.00 0.00 C +ATOM 1376 HG11 VAL A 91 52.710 46.300 12.870 1.00 0.00 H +ATOM 1377 HG12 VAL A 91 50.960 46.600 12.890 1.00 0.00 H +ATOM 1378 HG13 VAL A 91 52.030 47.520 13.970 1.00 0.00 H +ATOM 1379 CG2 VAL A 91 53.070 45.020 15.000 1.00 0.00 C +ATOM 1380 HG21 VAL A 91 53.490 45.720 15.720 1.00 0.00 H +ATOM 1381 HG22 VAL A 91 52.990 44.030 15.460 1.00 0.00 H +ATOM 1382 HG23 VAL A 91 53.720 44.960 14.130 1.00 0.00 H +ATOM 1383 C VAL A 91 49.630 46.660 15.300 1.00 0.00 C +ATOM 1384 O VAL A 91 48.750 45.960 14.800 1.00 0.00 O +ATOM 1385 N ASN A 92 49.550 47.990 15.200 1.00 0.00 N +ATOM 1386 H ASN A 92 50.370 48.500 15.470 1.00 0.00 H +ATOM 1387 CA ASN A 92 48.460 48.830 14.760 1.00 0.00 C +ATOM 1388 HA ASN A 92 47.950 48.370 13.910 1.00 0.00 H +ATOM 1389 CB ASN A 92 47.500 48.900 15.950 1.00 0.00 C +ATOM 1390 HB3 ASN A 92 47.660 48.060 16.530 1.00 0.00 H +ATOM 1391 HB2 ASN A 92 47.740 49.740 16.500 1.00 0.00 H +ATOM 1392 CG ASN A 92 46.020 48.960 15.630 1.00 0.00 C +ATOM 1393 OD1 ASN A 92 45.460 49.930 15.120 1.00 0.00 O +ATOM 1394 ND2 ASN A 92 45.300 47.860 15.820 1.00 0.00 N +ATOM 1395 HD21 ASN A 92 45.740 47.020 16.170 1.00 0.00 H +ATOM 1396 HD22 ASN A 92 44.310 47.860 15.620 1.00 0.00 H +ATOM 1397 C ASN A 92 48.920 50.230 14.380 1.00 0.00 C +ATOM 1398 O ASN A 92 50.110 50.500 14.520 1.00 0.00 O +ATOM 1399 N LYS A 93 48.080 51.130 13.880 1.00 0.00 N +ATOM 1400 H LYS A 93 47.110 50.850 13.780 1.00 0.00 H +ATOM 1401 CA LYS A 93 48.340 52.490 13.440 1.00 0.00 C +ATOM 1402 HA LYS A 93 49.370 52.740 13.720 1.00 0.00 H +ATOM 1403 CB LYS A 93 48.210 52.620 11.930 1.00 0.00 C +ATOM 1404 HB3 LYS A 93 47.460 51.940 11.590 1.00 0.00 H +ATOM 1405 HB2 LYS A 93 47.930 53.620 11.690 1.00 0.00 H +ATOM 1406 CG LYS A 93 49.520 52.290 11.220 1.00 0.00 C +ATOM 1407 HG3 LYS A 93 50.160 53.050 11.410 1.00 0.00 H +ATOM 1408 HG2 LYS A 93 49.850 51.420 11.600 1.00 0.00 H +ATOM 1409 CD LYS A 93 49.480 52.130 9.700 1.00 0.00 C +ATOM 1410 HD3 LYS A 93 50.440 51.800 9.350 1.00 0.00 H +ATOM 1411 HD2 LYS A 93 48.720 51.390 9.440 1.00 0.00 H +ATOM 1412 CE LYS A 93 49.120 53.460 9.040 1.00 0.00 C +ATOM 1413 HE3 LYS A 93 48.240 53.930 9.540 1.00 0.00 H +ATOM 1414 HE2 LYS A 93 49.970 54.190 9.140 1.00 0.00 H +ATOM 1415 NZ LYS A 93 48.840 53.200 7.620 1.00 0.00 N +ATOM 1416 HZ1 LYS A 93 49.680 52.910 7.150 1.00 0.00 H +ATOM 1417 HZ2 LYS A 93 48.150 52.470 7.540 1.00 0.00 H +ATOM 1418 HZ3 LYS A 93 48.480 54.040 7.190 1.00 0.00 H +ATOM 1419 C LYS A 93 47.410 53.500 14.110 1.00 0.00 C +ATOM 1420 O LYS A 93 46.270 53.220 14.470 1.00 0.00 O +ATOM 1421 N LEU A 94 47.900 54.720 14.340 1.00 0.00 N +ATOM 1422 H LEU A 94 48.870 54.910 14.120 1.00 0.00 H +ATOM 1423 CA LEU A 94 47.100 55.800 14.880 1.00 0.00 C +ATOM 1424 HA LEU A 94 46.080 55.430 14.990 1.00 0.00 H +ATOM 1425 CB LEU A 94 47.630 56.110 16.280 1.00 0.00 C +ATOM 1426 HB3 LEU A 94 47.590 55.250 16.790 1.00 0.00 H +ATOM 1427 HB2 LEU A 94 48.560 56.440 16.170 1.00 0.00 H +ATOM 1428 CG LEU A 94 46.890 57.150 17.110 1.00 0.00 C +ATOM 1429 HG LEU A 94 46.700 58.030 16.510 1.00 0.00 H +ATOM 1430 CD1 LEU A 94 45.560 56.580 17.610 1.00 0.00 C +ATOM 1431 HD11 LEU A 94 45.740 55.650 18.140 1.00 0.00 H +ATOM 1432 HD12 LEU A 94 45.090 57.300 18.280 1.00 0.00 H +ATOM 1433 HD13 LEU A 94 44.910 56.400 16.760 1.00 0.00 H +ATOM 1434 CD2 LEU A 94 47.720 57.540 18.330 1.00 0.00 C +ATOM 1435 HD21 LEU A 94 47.170 58.260 18.940 1.00 0.00 H +ATOM 1436 HD22 LEU A 94 47.940 56.650 18.930 1.00 0.00 H +ATOM 1437 HD23 LEU A 94 48.660 57.990 18.010 1.00 0.00 H +ATOM 1438 C LEU A 94 47.040 57.010 13.950 1.00 0.00 C +ATOM 1439 O LEU A 94 47.900 57.890 13.960 1.00 0.00 O +ATOM 1440 N PRO A 95 45.980 57.160 13.160 1.00 0.00 N +ATOM 1441 CD PRO A 95 45.040 56.110 12.850 1.00 0.00 C +ATOM 1442 HD3 PRO A 95 45.580 55.190 12.600 1.00 0.00 H +ATOM 1443 HD2 PRO A 95 44.390 55.920 13.720 1.00 0.00 H +ATOM 1444 CG PRO A 95 44.180 56.530 11.660 1.00 0.00 C +ATOM 1445 HG3 PRO A 95 44.560 56.080 10.680 1.00 0.00 H +ATOM 1446 HG2 PRO A 95 43.090 56.200 11.780 1.00 0.00 H +ATOM 1447 CB PRO A 95 44.320 58.050 11.690 1.00 0.00 C +ATOM 1448 HB3 PRO A 95 44.310 58.470 10.650 1.00 0.00 H +ATOM 1449 HB2 PRO A 95 43.480 58.520 12.260 1.00 0.00 H +ATOM 1450 CA PRO A 95 45.660 58.330 12.370 1.00 0.00 C +ATOM 1451 HA PRO A 95 46.420 58.460 11.600 1.00 0.00 H +ATOM 1452 C PRO A 95 45.660 59.570 13.260 1.00 0.00 C +ATOM 1453 O PRO A 95 44.830 59.630 14.160 1.00 0.00 O +ATOM 1454 N VAL A 96 46.400 60.640 12.950 1.00 0.00 N +ATOM 1455 H VAL A 96 47.160 60.580 12.290 1.00 0.00 H +ATOM 1456 CA VAL A 96 46.110 61.920 13.570 1.00 0.00 C +ATOM 1457 HA VAL A 96 45.840 61.770 14.620 1.00 0.00 H +ATOM 1458 CB VAL A 96 47.330 62.840 13.480 1.00 0.00 C +ATOM 1459 HB VAL A 96 47.500 63.050 12.430 1.00 0.00 H +ATOM 1460 CG1 VAL A 96 47.010 64.150 14.180 1.00 0.00 C +ATOM 1461 HG11 VAL A 96 47.910 64.760 14.240 1.00 0.00 H +ATOM 1462 HG12 VAL A 96 46.250 64.690 13.610 1.00 0.00 H +ATOM 1463 HG13 VAL A 96 46.630 63.950 15.180 1.00 0.00 H +ATOM 1464 CG2 VAL A 96 48.620 62.240 14.040 1.00 0.00 C +ATOM 1465 HG21 VAL A 96 48.470 61.970 15.090 1.00 0.00 H +ATOM 1466 HG22 VAL A 96 48.880 61.350 13.470 1.00 0.00 H +ATOM 1467 HG23 VAL A 96 49.420 62.970 13.970 1.00 0.00 H +ATOM 1468 C VAL A 96 44.910 62.440 12.800 1.00 0.00 C +ATOM 1469 O VAL A 96 44.890 62.690 11.600 1.00 0.00 O +ATOM 1470 N LYS A 97 43.780 62.670 13.480 1.00 0.00 N +ATOM 1471 H LYS A 97 43.770 62.490 14.470 1.00 0.00 H +ATOM 1472 CA LYS A 97 42.530 63.150 12.920 1.00 0.00 C +ATOM 1473 HA LYS A 97 42.520 62.850 11.870 1.00 0.00 H +ATOM 1474 CB LYS A 97 41.400 62.400 13.610 1.00 0.00 C +ATOM 1475 HB3 LYS A 97 41.430 62.630 14.640 1.00 0.00 H +ATOM 1476 HB2 LYS A 97 40.490 62.710 13.180 1.00 0.00 H +ATOM 1477 CG LYS A 97 41.520 60.880 13.460 1.00 0.00 C +ATOM 1478 HG3 LYS A 97 41.620 60.610 12.390 1.00 0.00 H +ATOM 1479 HG2 LYS A 97 42.410 60.510 14.010 1.00 0.00 H +ATOM 1480 CD LYS A 97 40.240 60.280 14.040 1.00 0.00 C +ATOM 1481 HD3 LYS A 97 40.130 60.570 15.110 1.00 0.00 H +ATOM 1482 HD2 LYS A 97 39.360 60.640 13.480 1.00 0.00 H +ATOM 1483 CE LYS A 97 40.370 58.760 13.920 1.00 0.00 C +ATOM 1484 HE3 LYS A 97 41.340 58.440 14.310 1.00 0.00 H +ATOM 1485 HE2 LYS A 97 39.590 58.280 14.530 1.00 0.00 H +ATOM 1486 NZ LYS A 97 40.230 58.340 12.520 1.00 0.00 N +ATOM 1487 HZ1 LYS A 97 40.980 58.750 11.970 1.00 0.00 H +ATOM 1488 HZ2 LYS A 97 40.280 57.340 12.460 1.00 0.00 H +ATOM 1489 HZ3 LYS A 97 39.340 58.660 12.160 1.00 0.00 H +ATOM 1490 C LYS A 97 42.290 64.660 12.940 1.00 0.00 C +ATOM 1491 O LYS A 97 42.730 65.310 13.880 1.00 0.00 O +ATOM 1492 N ASN A 98 41.450 65.190 12.050 1.00 0.00 N +ATOM 1493 H ASN A 98 41.020 64.630 11.330 1.00 0.00 H +ATOM 1494 CA ASN A 98 41.170 66.610 12.120 1.00 0.00 C +ATOM 1495 HA ASN A 98 42.130 67.130 12.180 1.00 0.00 H +ATOM 1496 CB ASN A 98 40.500 67.060 10.820 1.00 0.00 C +ATOM 1497 HB3 ASN A 98 39.690 66.400 10.600 1.00 0.00 H +ATOM 1498 HB2 ASN A 98 40.110 68.050 10.960 1.00 0.00 H +ATOM 1499 CG ASN A 98 41.450 67.090 9.630 1.00 0.00 C +ATOM 1500 OD1 ASN A 98 42.290 67.980 9.590 1.00 0.00 O +ATOM 1501 ND2 ASN A 98 41.380 66.070 8.770 1.00 0.00 N +ATOM 1502 HD21 ASN A 98 40.710 65.330 8.920 1.00 0.00 H +ATOM 1503 HD22 ASN A 98 41.990 66.050 7.970 1.00 0.00 H +ATOM 1504 C ASN A 98 40.370 66.980 13.350 1.00 0.00 C +ATOM 1505 O ASN A 98 40.380 68.110 13.840 1.00 0.00 O +ATOM 1506 N GLU A 99 39.720 65.980 13.960 1.00 0.00 N +ATOM 1507 H GLU A 99 39.710 65.070 13.520 1.00 0.00 H +ATOM 1508 CA GLU A 99 39.020 66.130 15.220 1.00 0.00 C +ATOM 1509 HA GLU A 99 38.270 66.920 15.140 1.00 0.00 H +ATOM 1510 CB GLU A 99 38.340 64.780 15.450 1.00 0.00 C +ATOM 1511 HB3 GLU A 99 39.000 64.050 15.170 1.00 0.00 H +ATOM 1512 HB2 GLU A 99 38.110 64.720 16.450 1.00 0.00 H +ATOM 1513 CG GLU A 99 37.040 64.550 14.680 1.00 0.00 C +ATOM 1514 HG3 GLU A 99 36.520 63.650 15.070 1.00 0.00 H +ATOM 1515 HG2 GLU A 99 36.360 65.400 14.810 1.00 0.00 H +ATOM 1516 CD GLU A 99 37.350 64.360 13.200 1.00 0.00 C +ATOM 1517 OE1 GLU A 99 38.440 63.930 12.750 1.00 0.00 O +ATOM 1518 OE2 GLU A 99 36.450 64.620 12.370 1.00 0.00 O +ATOM 1519 C GLU A 99 39.950 66.410 16.390 1.00 0.00 C +ATOM 1520 O GLU A 99 39.570 66.990 17.410 1.00 0.00 O +ATOM 1521 N TYR A 100 41.240 66.130 16.250 1.00 0.00 N +ATOM 1522 H TYR A 100 41.590 65.770 15.370 1.00 0.00 H +ATOM 1523 CA TYR A 100 42.200 66.340 17.310 1.00 0.00 C +ATOM 1524 HA TYR A 100 41.720 66.130 18.270 1.00 0.00 H +ATOM 1525 CB TYR A 100 43.320 65.330 17.090 1.00 0.00 C +ATOM 1526 HB3 TYR A 100 43.800 65.540 16.160 1.00 0.00 H +ATOM 1527 HB2 TYR A 100 44.080 65.480 17.830 1.00 0.00 H +ATOM 1528 CG TYR A 100 42.910 63.870 17.100 1.00 0.00 C +ATOM 1529 CD1 TYR A 100 41.680 63.330 17.490 1.00 0.00 C +ATOM 1530 HD1 TYR A 100 40.900 64.000 17.810 1.00 0.00 H +ATOM 1531 CE1 TYR A 100 41.430 61.950 17.480 1.00 0.00 C +ATOM 1532 HE1 TYR A 100 40.460 61.580 17.760 1.00 0.00 H +ATOM 1533 CZ TYR A 100 42.450 61.050 17.100 1.00 0.00 C +ATOM 1534 OH TYR A 100 42.150 59.730 17.100 1.00 0.00 O +ATOM 1535 HH TYR A 100 42.900 59.170 16.880 1.00 0.00 H +ATOM 1536 CE2 TYR A 100 43.700 61.590 16.710 1.00 0.00 C +ATOM 1537 HE2 TYR A 100 44.510 60.920 16.450 1.00 0.00 H +ATOM 1538 CD2 TYR A 100 43.880 62.970 16.640 1.00 0.00 C +ATOM 1539 HD2 TYR A 100 44.800 63.360 16.220 1.00 0.00 H +ATOM 1540 C TYR A 100 42.730 67.770 17.330 1.00 0.00 C +ATOM 1541 O TYR A 100 43.160 68.200 16.260 1.00 0.00 O +ATOM 1542 N PRO A 101 42.740 68.460 18.480 1.00 0.00 N +ATOM 1543 CD PRO A 101 42.410 67.970 19.800 1.00 0.00 C +ATOM 1544 HD3 PRO A 101 41.310 67.820 19.900 1.00 0.00 H +ATOM 1545 HD2 PRO A 101 42.910 66.990 19.990 1.00 0.00 H +ATOM 1546 CG PRO A 101 42.890 69.020 20.800 1.00 0.00 C +ATOM 1547 HG3 PRO A 101 42.210 69.090 21.740 1.00 0.00 H +ATOM 1548 HG2 PRO A 101 43.960 68.800 21.200 1.00 0.00 H +ATOM 1549 CB PRO A 101 42.840 70.270 19.930 1.00 0.00 C +ATOM 1550 HB3 PRO A 101 41.790 70.700 19.900 1.00 0.00 H +ATOM 1551 HB2 PRO A 101 43.530 71.070 20.320 1.00 0.00 H +ATOM 1552 CA PRO A 101 43.270 69.800 18.540 1.00 0.00 C +ATOM 1553 HA PRO A 101 42.750 70.410 17.800 1.00 0.00 H +ATOM 1554 C PRO A 101 44.770 69.880 18.250 1.00 0.00 C +ATOM 1555 O PRO A 101 45.490 69.020 18.750 1.00 0.00 O +ATOM 1556 N SER A 102 45.260 70.880 17.520 1.00 0.00 N +ATOM 1557 H SER A 102 44.660 71.650 17.260 1.00 0.00 H +ATOM 1558 CA SER A 102 46.640 70.910 17.070 1.00 0.00 C +ATOM 1559 HA SER A 102 46.890 69.870 16.880 1.00 0.00 H +ATOM 1560 CB SER A 102 46.870 71.620 15.740 1.00 0.00 C +ATOM 1561 HB3 SER A 102 47.920 71.520 15.440 1.00 0.00 H +ATOM 1562 HB2 SER A 102 46.230 71.180 14.970 1.00 0.00 H +ATOM 1563 OG SER A 102 46.550 72.990 15.900 1.00 0.00 O +ATOM 1564 HG SER A 102 47.130 73.360 16.570 1.00 0.00 H +ATOM 1565 C SER A 102 47.620 71.370 18.150 1.00 0.00 C +ATOM 1566 O SER A 102 48.320 72.360 17.990 1.00 0.00 O +ATOM 1567 N ILE A 103 47.640 70.670 19.280 1.00 0.00 N +ATOM 1568 H ILE A 103 47.040 69.860 19.350 1.00 0.00 H +ATOM 1569 CA ILE A 103 48.440 70.930 20.460 1.00 0.00 C +ATOM 1570 HA ILE A 103 49.240 71.610 20.180 1.00 0.00 H +ATOM 1571 CB ILE A 103 47.590 71.610 21.530 1.00 0.00 C +ATOM 1572 HB ILE A 103 48.180 71.700 22.440 1.00 0.00 H +ATOM 1573 CG2 ILE A 103 47.290 73.000 20.980 1.00 0.00 C +ATOM 1574 HG21 ILE A 103 46.770 73.580 21.730 1.00 0.00 H +ATOM 1575 HG22 ILE A 103 48.230 73.500 20.720 1.00 0.00 H +ATOM 1576 HG23 ILE A 103 46.670 72.910 20.090 1.00 0.00 H +ATOM 1577 CG1 ILE A 103 46.310 70.850 21.840 1.00 0.00 C +ATOM 1578 HG13 ILE A 103 45.590 71.130 21.130 1.00 0.00 H +ATOM 1579 HG12 ILE A 103 46.510 69.820 21.770 1.00 0.00 H +ATOM 1580 CD1 ILE A 103 45.740 71.120 23.220 1.00 0.00 C +ATOM 1581 HD11 ILE A 103 45.300 72.120 23.250 1.00 0.00 H +ATOM 1582 HD12 ILE A 103 44.970 70.390 23.460 1.00 0.00 H +ATOM 1583 HD13 ILE A 103 46.540 71.060 23.960 1.00 0.00 H +ATOM 1584 C ILE A 103 49.080 69.660 21.000 1.00 0.00 C +ATOM 1585 O ILE A 103 49.050 68.570 20.420 1.00 0.00 O +ATOM 1586 N LYS A 104 49.660 69.710 22.200 1.00 0.00 N +ATOM 1587 H LYS A 104 49.790 70.610 22.640 1.00 0.00 H +ATOM 1588 CA LYS A 104 50.120 68.560 22.960 1.00 0.00 C +ATOM 1589 HA LYS A 104 50.810 67.990 22.340 1.00 0.00 H +ATOM 1590 CB LYS A 104 50.860 69.070 24.190 1.00 0.00 C +ATOM 1591 HB3 LYS A 104 51.630 69.750 23.870 1.00 0.00 H +ATOM 1592 HB2 LYS A 104 50.170 69.570 24.830 1.00 0.00 H +ATOM 1593 CG LYS A 104 51.510 67.930 24.960 1.00 0.00 C +ATOM 1594 HG3 LYS A 104 50.900 67.080 24.850 1.00 0.00 H +ATOM 1595 HG2 LYS A 104 52.450 67.760 24.560 1.00 0.00 H +ATOM 1596 CD LYS A 104 51.670 68.190 26.460 1.00 0.00 C +ATOM 1597 HD3 LYS A 104 52.330 69.080 26.630 1.00 0.00 H +ATOM 1598 HD2 LYS A 104 50.680 68.380 26.940 1.00 0.00 H +ATOM 1599 CE LYS A 104 52.320 66.940 27.040 1.00 0.00 C +ATOM 1600 HE3 LYS A 104 51.760 66.070 26.710 1.00 0.00 H +ATOM 1601 HE2 LYS A 104 53.320 66.850 26.660 1.00 0.00 H +ATOM 1602 NZ LYS A 104 52.360 66.950 28.510 1.00 0.00 N +ATOM 1603 HZ1 LYS A 104 53.000 67.670 28.820 1.00 0.00 H +ATOM 1604 HZ2 LYS A 104 51.430 67.150 28.870 1.00 0.00 H +ATOM 1605 HZ3 LYS A 104 52.660 66.050 28.850 1.00 0.00 H +ATOM 1606 C LYS A 104 48.960 67.650 23.360 1.00 0.00 C +ATOM 1607 O LYS A 104 48.170 68.040 24.220 1.00 0.00 O +ATOM 1608 N VAL A 105 48.960 66.370 23.000 1.00 0.00 N +ATOM 1609 H VAL A 105 49.680 66.060 22.360 1.00 0.00 H +ATOM 1610 CA VAL A 105 48.020 65.350 23.420 1.00 0.00 C +ATOM 1611 HA VAL A 105 47.350 65.780 24.160 1.00 0.00 H +ATOM 1612 CB VAL A 105 47.180 64.800 22.270 1.00 0.00 C +ATOM 1613 HB VAL A 105 47.800 64.150 21.660 1.00 0.00 H +ATOM 1614 CG1 VAL A 105 46.060 63.970 22.890 1.00 0.00 C +ATOM 1615 HG11 VAL A 105 45.210 63.940 22.210 1.00 0.00 H +ATOM 1616 HG12 VAL A 105 46.420 62.950 23.060 1.00 0.00 H +ATOM 1617 HG13 VAL A 105 45.760 64.410 23.840 1.00 0.00 H +ATOM 1618 CG2 VAL A 105 46.660 65.950 21.410 1.00 0.00 C +ATOM 1619 HG21 VAL A 105 47.470 66.350 20.810 1.00 0.00 H +ATOM 1620 HG22 VAL A 105 45.860 65.580 20.760 1.00 0.00 H +ATOM 1621 HG23 VAL A 105 46.260 66.730 22.060 1.00 0.00 H +ATOM 1622 C VAL A 105 48.720 64.150 24.060 1.00 0.00 C +ATOM 1623 O VAL A 105 49.830 63.780 23.670 1.00 0.00 O +ATOM 1624 N VAL A 106 48.210 63.690 25.200 1.00 0.00 N +ATOM 1625 H VAL A 106 47.360 64.090 25.580 1.00 0.00 H +ATOM 1626 CA VAL A 106 48.840 62.610 25.930 1.00 0.00 C +ATOM 1627 HA VAL A 106 49.860 62.510 25.540 1.00 0.00 H +ATOM 1628 CB VAL A 106 48.940 62.950 27.410 1.00 0.00 C +ATOM 1629 HB VAL A 106 47.950 63.260 27.750 1.00 0.00 H +ATOM 1630 CG1 VAL A 106 49.320 61.690 28.180 1.00 0.00 C +ATOM 1631 HG11 VAL A 106 49.500 61.940 29.230 1.00 0.00 H +ATOM 1632 HG12 VAL A 106 48.500 60.970 28.120 1.00 0.00 H +ATOM 1633 HG13 VAL A 106 50.220 61.250 27.750 1.00 0.00 H +ATOM 1634 CG2 VAL A 106 49.890 64.130 27.590 1.00 0.00 C +ATOM 1635 HG21 VAL A 106 49.320 65.050 27.660 1.00 0.00 H +ATOM 1636 HG22 VAL A 106 50.470 63.990 28.510 1.00 0.00 H +ATOM 1637 HG23 VAL A 106 50.570 64.180 26.740 1.00 0.00 H +ATOM 1638 C VAL A 106 48.100 61.330 25.560 1.00 0.00 C +ATOM 1639 O VAL A 106 46.960 61.080 25.960 1.00 0.00 O +ATOM 1640 N VAL A 107 48.760 60.490 24.760 1.00 0.00 N +ATOM 1641 H VAL A 107 49.730 60.660 24.550 1.00 0.00 H +ATOM 1642 CA VAL A 107 48.130 59.330 24.160 1.00 0.00 C +ATOM 1643 HA VAL A 107 47.070 59.530 24.040 1.00 0.00 H +ATOM 1644 CB VAL A 107 48.720 59.030 22.790 1.00 0.00 C +ATOM 1645 HB VAL A 107 49.810 59.050 22.810 1.00 0.00 H +ATOM 1646 CG1 VAL A 107 48.190 57.660 22.400 1.00 0.00 C +ATOM 1647 HG11 VAL A 107 47.180 57.540 22.770 1.00 0.00 H +ATOM 1648 HG12 VAL A 107 48.200 57.560 21.310 1.00 0.00 H +ATOM 1649 HG13 VAL A 107 48.830 56.890 22.830 1.00 0.00 H +ATOM 1650 CG2 VAL A 107 48.170 60.120 21.860 1.00 0.00 C +ATOM 1651 HG21 VAL A 107 48.570 59.970 20.860 1.00 0.00 H +ATOM 1652 HG22 VAL A 107 47.080 60.050 21.840 1.00 0.00 H +ATOM 1653 HG23 VAL A 107 48.470 61.100 22.240 1.00 0.00 H +ATOM 1654 C VAL A 107 48.300 58.200 25.170 1.00 0.00 C +ATOM 1655 O VAL A 107 49.440 57.950 25.550 1.00 0.00 O +ATOM 1656 N GLU A 108 47.210 57.520 25.530 1.00 0.00 N +ATOM 1657 H GLU A 108 46.330 57.810 25.140 1.00 0.00 H +ATOM 1658 CA GLU A 108 47.160 56.390 26.440 1.00 0.00 C +ATOM 1659 HA GLU A 108 48.170 56.170 26.760 1.00 0.00 H +ATOM 1660 CB GLU A 108 46.370 56.840 27.670 1.00 0.00 C +ATOM 1661 HB3 GLU A 108 46.880 57.630 28.090 1.00 0.00 H +ATOM 1662 HB2 GLU A 108 45.430 57.130 27.350 1.00 0.00 H +ATOM 1663 CG GLU A 108 46.180 55.780 28.750 1.00 0.00 C +ATOM 1664 HG3 GLU A 108 46.010 54.880 28.280 1.00 0.00 H +ATOM 1665 HG2 GLU A 108 47.060 55.730 29.300 1.00 0.00 H +ATOM 1666 CD GLU A 108 45.040 56.010 29.730 1.00 0.00 C +ATOM 1667 OE1 GLU A 108 45.300 56.770 30.690 1.00 0.00 O +ATOM 1668 OE2 GLU A 108 43.910 55.510 29.560 1.00 0.00 O +ATOM 1669 C GLU A 108 46.620 55.160 25.720 1.00 0.00 C +ATOM 1670 O GLU A 108 45.450 55.240 25.360 1.00 0.00 O +ATOM 1671 N TRP A 109 47.490 54.190 25.410 1.00 0.00 N +ATOM 1672 H TRP A 109 48.440 54.270 25.730 1.00 0.00 H +ATOM 1673 CA TRP A 109 47.160 53.020 24.630 1.00 0.00 C +ATOM 1674 HA TRP A 109 46.180 53.160 24.160 1.00 0.00 H +ATOM 1675 CB TRP A 109 48.210 52.780 23.540 1.00 0.00 C +ATOM 1676 HB3 TRP A 109 48.600 53.740 23.180 1.00 0.00 H +ATOM 1677 HB2 TRP A 109 49.100 52.310 23.980 1.00 0.00 H +ATOM 1678 CG TRP A 109 47.720 51.960 22.390 1.00 0.00 C +ATOM 1679 CD1 TRP A 109 47.090 50.770 22.380 1.00 0.00 C +ATOM 1680 HD1 TRP A 109 46.920 50.130 23.230 1.00 0.00 H +ATOM 1681 NE1 TRP A 109 46.720 50.500 21.070 1.00 0.00 N +ATOM 1682 HE1 TRP A 109 46.160 49.700 20.830 1.00 0.00 H +ATOM 1683 CE2 TRP A 109 47.200 51.430 20.170 1.00 0.00 C +ATOM 1684 CZ2 TRP A 109 46.990 51.570 18.790 1.00 0.00 C +ATOM 1685 HZ2 TRP A 109 46.370 50.880 18.230 1.00 0.00 H +ATOM 1686 CH2 TRP A 109 47.620 52.650 18.170 1.00 0.00 C +ATOM 1687 HH2 TRP A 109 47.570 52.770 17.100 1.00 0.00 H +ATOM 1688 CZ3 TRP A 109 48.330 53.580 18.950 1.00 0.00 C +ATOM 1689 HZ3 TRP A 109 48.830 54.400 18.450 1.00 0.00 H +ATOM 1690 CE3 TRP A 109 48.420 53.480 20.340 1.00 0.00 C +ATOM 1691 HE3 TRP A 109 48.910 54.260 20.910 1.00 0.00 H +ATOM 1692 CD2 TRP A 109 47.860 52.370 20.990 1.00 0.00 C +ATOM 1693 C TRP A 109 47.110 51.790 25.530 1.00 0.00 C +ATOM 1694 O TRP A 109 48.100 51.410 26.150 1.00 0.00 O +ATOM 1695 N GLU A 110 45.970 51.130 25.690 1.00 0.00 N +ATOM 1696 H GLU A 110 45.190 51.430 25.130 1.00 0.00 H +ATOM 1697 CA GLU A 110 45.660 50.020 26.570 1.00 0.00 C +ATOM 1698 HA GLU A 110 46.510 49.810 27.220 1.00 0.00 H +ATOM 1699 CB GLU A 110 44.430 50.340 27.420 1.00 0.00 C +ATOM 1700 HB3 GLU A 110 43.720 50.800 26.790 1.00 0.00 H +ATOM 1701 HB2 GLU A 110 44.060 49.440 27.810 1.00 0.00 H +ATOM 1702 CG GLU A 110 44.720 51.280 28.580 1.00 0.00 C +ATOM 1703 HG3 GLU A 110 45.600 50.950 29.090 1.00 0.00 H +ATOM 1704 HG2 GLU A 110 44.900 52.270 28.190 1.00 0.00 H +ATOM 1705 CD GLU A 110 43.570 51.350 29.580 1.00 0.00 C +ATOM 1706 OE1 GLU A 110 42.420 51.220 29.100 1.00 0.00 O +ATOM 1707 OE2 GLU A 110 43.840 51.730 30.740 1.00 0.00 O +ATOM 1708 C GLU A 110 45.300 48.790 25.760 1.00 0.00 C +ATOM 1709 O GLU A 110 44.550 49.000 24.810 1.00 0.00 O +ATOM 1710 N LEU A 111 45.640 47.580 26.200 1.00 0.00 N +ATOM 1711 H LEU A 111 46.300 47.520 26.970 1.00 0.00 H +ATOM 1712 CA LEU A 111 45.160 46.310 25.690 1.00 0.00 C +ATOM 1713 HA LEU A 111 44.330 46.480 25.010 1.00 0.00 H +ATOM 1714 CB LEU A 111 46.290 45.590 24.960 1.00 0.00 C +ATOM 1715 HB3 LEU A 111 46.700 46.260 24.300 1.00 0.00 H +ATOM 1716 HB2 LEU A 111 46.970 45.300 25.670 1.00 0.00 H +ATOM 1717 CG LEU A 111 45.900 44.350 24.160 1.00 0.00 C +ATOM 1718 HG LEU A 111 45.320 43.700 24.810 1.00 0.00 H +ATOM 1719 CD1 LEU A 111 45.020 44.750 22.990 1.00 0.00 C +ATOM 1720 HD11 LEU A 111 44.120 45.240 23.360 1.00 0.00 H +ATOM 1721 HD12 LEU A 111 45.560 45.440 22.340 1.00 0.00 H +ATOM 1722 HD13 LEU A 111 44.740 43.860 22.420 1.00 0.00 H +ATOM 1723 CD2 LEU A 111 47.090 43.540 23.640 1.00 0.00 C +ATOM 1724 HD21 LEU A 111 47.380 43.920 22.660 1.00 0.00 H +ATOM 1725 HD22 LEU A 111 47.930 43.650 24.330 1.00 0.00 H +ATOM 1726 HD23 LEU A 111 46.810 42.490 23.560 1.00 0.00 H +ATOM 1727 C LEU A 111 44.680 45.520 26.900 1.00 0.00 C +ATOM 1728 O LEU A 111 45.470 45.390 27.830 1.00 0.00 O +ATOM 1729 N THR A 112 43.500 44.890 26.840 1.00 0.00 N +ATOM 1730 H THR A 112 42.900 45.040 26.040 1.00 0.00 H +ATOM 1731 CA THR A 112 43.020 43.990 27.870 1.00 0.00 C +ATOM 1732 HA THR A 112 43.730 44.050 28.700 1.00 0.00 H +ATOM 1733 CB THR A 112 41.710 44.570 28.390 1.00 0.00 C +ATOM 1734 HB THR A 112 41.280 43.820 29.050 1.00 0.00 H +ATOM 1735 CG2 THR A 112 41.980 45.790 29.280 1.00 0.00 C +ATOM 1736 HG21 THR A 112 42.610 45.500 30.110 1.00 0.00 H +ATOM 1737 HG22 THR A 112 42.480 46.560 28.690 1.00 0.00 H +ATOM 1738 HG23 THR A 112 41.030 46.180 29.650 1.00 0.00 H +ATOM 1739 OG1 THR A 112 40.720 44.850 27.420 1.00 0.00 O +ATOM 1740 HG1 THR A 112 40.080 44.140 27.430 1.00 0.00 H +ATOM 1741 C THR A 112 42.790 42.520 27.590 1.00 0.00 C +ATOM 1742 O THR A 112 42.560 42.190 26.420 1.00 0.00 O +ATOM 1743 N ASP A 113 42.820 41.660 28.610 1.00 0.00 N +ATOM 1744 H ASP A 113 43.130 42.010 29.510 1.00 0.00 H +ATOM 1745 CA ASP A 113 42.450 40.260 28.580 1.00 0.00 C +ATOM 1746 HA ASP A 113 42.800 39.870 27.630 1.00 0.00 H +ATOM 1747 CB ASP A 113 43.310 39.600 29.660 1.00 0.00 C +ATOM 1748 HB3 ASP A 113 43.560 38.630 29.330 1.00 0.00 H +ATOM 1749 HB2 ASP A 113 44.190 40.160 29.770 1.00 0.00 H +ATOM 1750 CG ASP A 113 42.640 39.480 31.020 1.00 0.00 C +ATOM 1751 OD1 ASP A 113 41.850 40.340 31.450 1.00 0.00 O +ATOM 1752 OD2 ASP A 113 42.980 38.520 31.760 1.00 0.00 O +ATOM 1753 C ASP A 113 40.960 39.950 28.660 1.00 0.00 C +ATOM 1754 O ASP A 113 40.150 40.860 28.810 1.00 0.00 O +ATOM 1755 N ASP A 114 40.520 38.690 28.700 1.00 0.00 N +ATOM 1756 H ASP A 114 41.210 37.950 28.650 1.00 0.00 H +ATOM 1757 CA ASP A 114 39.150 38.270 28.830 1.00 0.00 C +ATOM 1758 HA ASP A 114 38.620 38.570 27.930 1.00 0.00 H +ATOM 1759 CB ASP A 114 38.950 36.760 28.990 1.00 0.00 C +ATOM 1760 HB3 ASP A 114 39.470 36.420 29.870 1.00 0.00 H +ATOM 1761 HB2 ASP A 114 37.890 36.550 29.120 1.00 0.00 H +ATOM 1762 CG ASP A 114 39.450 35.990 27.770 1.00 0.00 C +ATOM 1763 OD1 ASP A 114 39.250 36.490 26.640 1.00 0.00 O +ATOM 1764 OD2 ASP A 114 40.030 34.900 27.960 1.00 0.00 O +ATOM 1765 C ASP A 114 38.380 38.840 30.020 1.00 0.00 C +ATOM 1766 O ASP A 114 37.210 39.180 29.900 1.00 0.00 O +ATOM 1767 N LYS A 115 39.120 38.990 31.120 1.00 0.00 N +ATOM 1768 H LYS A 115 40.080 38.680 31.100 1.00 0.00 H +ATOM 1769 CA LYS A 115 38.670 39.560 32.370 1.00 0.00 C +ATOM 1770 HA LYS A 115 37.660 39.190 32.530 1.00 0.00 H +ATOM 1771 CB LYS A 115 39.490 39.040 33.550 1.00 0.00 C +ATOM 1772 HB3 LYS A 115 40.430 39.480 33.500 1.00 0.00 H +ATOM 1773 HB2 LYS A 115 39.000 39.300 34.420 1.00 0.00 H +ATOM 1774 CG LYS A 115 39.690 37.530 33.560 1.00 0.00 C +ATOM 1775 HG3 LYS A 115 38.760 37.070 33.730 1.00 0.00 H +ATOM 1776 HG2 LYS A 115 40.090 37.240 32.630 1.00 0.00 H +ATOM 1777 CD LYS A 115 40.650 37.050 34.650 1.00 0.00 C +ATOM 1778 HD3 LYS A 115 41.520 37.530 34.500 1.00 0.00 H +ATOM 1779 HD2 LYS A 115 40.240 37.310 35.530 1.00 0.00 H +ATOM 1780 CE LYS A 115 40.970 35.560 34.740 1.00 0.00 C +ATOM 1781 HE3 LYS A 115 41.430 35.270 33.840 1.00 0.00 H +ATOM 1782 HE2 LYS A 115 41.650 35.420 35.530 1.00 0.00 H +ATOM 1783 NZ LYS A 115 39.810 34.690 34.970 1.00 0.00 N +ATOM 1784 HZ1 LYS A 115 40.120 33.730 35.020 1.00 0.00 H +ATOM 1785 HZ2 LYS A 115 39.360 34.950 35.840 1.00 0.00 H +ATOM 1786 HZ3 LYS A 115 39.160 34.790 34.210 1.00 0.00 H +ATOM 1787 C LYS A 115 38.580 41.080 32.440 1.00 0.00 C +ATOM 1788 O LYS A 115 38.270 41.610 33.510 1.00 0.00 O +ATOM 1789 N ASN A 116 39.020 41.690 31.340 1.00 0.00 N +ATOM 1790 H ASN A 116 39.310 41.130 30.560 1.00 0.00 H +ATOM 1791 CA ASN A 116 39.100 43.130 31.170 1.00 0.00 C +ATOM 1792 HA ASN A 116 39.200 43.300 30.100 1.00 0.00 H +ATOM 1793 CB ASN A 116 37.810 43.820 31.600 1.00 0.00 C +ATOM 1794 HB3 ASN A 116 37.060 43.330 31.150 1.00 0.00 H +ATOM 1795 HB2 ASN A 116 37.740 43.720 32.590 1.00 0.00 H +ATOM 1796 CG ASN A 116 37.620 45.300 31.290 1.00 0.00 C +ATOM 1797 OD1 ASN A 116 37.990 45.800 30.230 1.00 0.00 O +ATOM 1798 ND2 ASN A 116 37.020 45.970 32.270 1.00 0.00 N +ATOM 1799 HD21 ASN A 116 36.730 45.490 33.110 1.00 0.00 H +ATOM 1800 HD22 ASN A 116 36.840 46.960 32.170 1.00 0.00 H +ATOM 1801 C ASN A 116 40.320 43.780 31.810 1.00 0.00 C +ATOM 1802 O ASN A 116 40.530 44.990 31.740 1.00 0.00 O +ATOM 1803 N GLN A 117 41.250 43.010 32.390 1.00 0.00 N +ATOM 1804 H GLN A 117 41.120 42.010 32.390 1.00 0.00 H +ATOM 1805 CA GLN A 117 42.440 43.520 33.040 1.00 0.00 C +ATOM 1806 HA GLN A 117 42.160 44.400 33.620 1.00 0.00 H +ATOM 1807 CB GLN A 117 43.010 42.480 33.990 1.00 0.00 C +ATOM 1808 HB3 GLN A 117 43.330 41.670 33.420 1.00 0.00 H +ATOM 1809 HB2 GLN A 117 43.820 42.910 34.490 1.00 0.00 H +ATOM 1810 CG GLN A 117 42.040 41.960 35.040 1.00 0.00 C +ATOM 1811 HG3 GLN A 117 41.710 42.780 35.630 1.00 0.00 H +ATOM 1812 HG2 GLN A 117 41.190 41.550 34.540 1.00 0.00 H +ATOM 1813 CD GLN A 117 42.620 40.890 35.950 1.00 0.00 C +ATOM 1814 OE1 GLN A 117 43.810 40.610 36.030 1.00 0.00 O +ATOM 1815 NE2 GLN A 117 41.720 40.220 36.670 1.00 0.00 N +ATOM 1816 HE21 GLN A 117 40.740 40.450 36.580 1.00 0.00 H +ATOM 1817 HE22 GLN A 117 42.010 39.500 37.310 1.00 0.00 H +ATOM 1818 C GLN A 117 43.520 43.920 32.050 1.00 0.00 C +ATOM 1819 O GLN A 117 43.690 43.230 31.050 1.00 0.00 O +ATOM 1820 N ARG A 118 44.220 45.030 32.350 1.00 0.00 N +ATOM 1821 H ARG A 118 44.020 45.510 33.210 1.00 0.00 H +ATOM 1822 CA ARG A 118 45.250 45.590 31.510 1.00 0.00 C +ATOM 1823 HA ARG A 118 44.820 45.760 30.520 1.00 0.00 H +ATOM 1824 CB ARG A 118 45.680 46.950 32.060 1.00 0.00 C +ATOM 1825 HB3 ARG A 118 46.000 46.820 33.080 1.00 0.00 H +ATOM 1826 HB2 ARG A 118 46.500 47.320 31.470 1.00 0.00 H +ATOM 1827 CG ARG A 118 44.540 47.950 32.010 1.00 0.00 C +ATOM 1828 HG3 ARG A 118 44.310 48.180 30.980 1.00 0.00 H +ATOM 1829 HG2 ARG A 118 43.670 47.530 32.490 1.00 0.00 H +ATOM 1830 CD ARG A 118 44.920 49.240 32.740 1.00 0.00 C +ATOM 1831 HD3 ARG A 118 45.760 49.670 32.240 1.00 0.00 H +ATOM 1832 HD2 ARG A 118 44.110 49.920 32.680 1.00 0.00 H +ATOM 1833 NE ARG A 118 45.270 49.050 34.150 1.00 0.00 N +ATOM 1834 HE ARG A 118 46.190 48.710 34.370 1.00 0.00 H +ATOM 1835 CZ ARG A 118 44.400 49.330 35.130 1.00 0.00 C +ATOM 1836 NH1 ARG A 118 43.160 49.800 34.940 1.00 0.00 N +ATOM 1837 HH11 ARG A 118 42.820 49.970 34.000 1.00 0.00 H +ATOM 1838 HH12 ARG A 118 42.570 49.980 35.730 1.00 0.00 H +ATOM 1839 NH2 ARG A 118 44.890 49.230 36.370 1.00 0.00 N +ATOM 1840 HH21 ARG A 118 45.850 48.960 36.520 1.00 0.00 H +ATOM 1841 HH22 ARG A 118 44.290 49.420 37.160 1.00 0.00 H +ATOM 1842 C ARG A 118 46.460 44.690 31.340 1.00 0.00 C +ATOM 1843 O ARG A 118 47.220 44.500 32.290 1.00 0.00 O +ATOM 1844 N PHE A 119 46.790 44.350 30.090 1.00 0.00 N +ATOM 1845 H PHE A 119 46.120 44.520 29.360 1.00 0.00 H +ATOM 1846 CA PHE A 119 48.040 43.730 29.700 1.00 0.00 C +ATOM 1847 HA PHE A 119 48.270 42.950 30.420 1.00 0.00 H +ATOM 1848 CB PHE A 119 48.070 43.110 28.300 1.00 0.00 C +ATOM 1849 HB3 PHE A 119 47.650 43.790 27.650 1.00 0.00 H +ATOM 1850 HB2 PHE A 119 49.050 43.020 28.020 1.00 0.00 H +ATOM 1851 CG PHE A 119 47.390 41.780 28.080 1.00 0.00 C +ATOM 1852 CD1 PHE A 119 47.940 40.570 28.510 1.00 0.00 C +ATOM 1853 HD1 PHE A 119 48.870 40.600 29.070 1.00 0.00 H +ATOM 1854 CE1 PHE A 119 47.340 39.340 28.260 1.00 0.00 C +ATOM 1855 HE1 PHE A 119 47.780 38.430 28.640 1.00 0.00 H +ATOM 1856 CZ PHE A 119 46.160 39.280 27.510 1.00 0.00 C +ATOM 1857 HZ PHE A 119 45.690 38.330 27.290 1.00 0.00 H +ATOM 1858 CE2 PHE A 119 45.610 40.480 27.040 1.00 0.00 C +ATOM 1859 HE2 PHE A 119 44.710 40.450 26.440 1.00 0.00 H +ATOM 1860 CD2 PHE A 119 46.200 41.710 27.340 1.00 0.00 C +ATOM 1861 HD2 PHE A 119 45.730 42.620 27.000 1.00 0.00 H +ATOM 1862 C PHE A 119 49.110 44.810 29.810 1.00 0.00 C +ATOM 1863 O PHE A 119 49.890 44.770 30.760 1.00 0.00 O +ATOM 1864 N PHE A 120 49.080 45.750 28.870 1.00 0.00 N +ATOM 1865 H PHE A 120 48.430 45.680 28.100 1.00 0.00 H +ATOM 1866 CA PHE A 120 49.970 46.890 28.910 1.00 0.00 C +ATOM 1867 HA PHE A 120 50.620 46.820 29.780 1.00 0.00 H +ATOM 1868 CB PHE A 120 50.810 47.000 27.640 1.00 0.00 C +ATOM 1869 HB3 PHE A 120 51.370 47.840 27.720 1.00 0.00 H +ATOM 1870 HB2 PHE A 120 51.470 46.220 27.650 1.00 0.00 H +ATOM 1871 CG PHE A 120 50.140 47.010 26.290 1.00 0.00 C +ATOM 1872 CD1 PHE A 120 49.630 48.250 25.890 1.00 0.00 C +ATOM 1873 HD1 PHE A 120 49.710 49.090 26.570 1.00 0.00 H +ATOM 1874 CE1 PHE A 120 49.000 48.450 24.660 1.00 0.00 C +ATOM 1875 HE1 PHE A 120 48.540 49.400 24.420 1.00 0.00 H +ATOM 1876 CZ PHE A 120 48.980 47.400 23.720 1.00 0.00 C +ATOM 1877 HZ PHE A 120 48.550 47.540 22.740 1.00 0.00 H +ATOM 1878 CE2 PHE A 120 49.520 46.170 24.110 1.00 0.00 C +ATOM 1879 HE2 PHE A 120 49.510 45.360 23.400 1.00 0.00 H +ATOM 1880 CD2 PHE A 120 50.070 45.950 25.380 1.00 0.00 C +ATOM 1881 HD2 PHE A 120 50.430 44.970 25.650 1.00 0.00 H +ATOM 1882 C PHE A 120 49.090 48.130 29.040 1.00 0.00 C +ATOM 1883 O PHE A 120 47.920 48.200 28.690 1.00 0.00 O +ATOM 1884 N CYS A 121 49.700 49.180 29.600 1.00 0.00 N +ATOM 1885 H CYS A 121 50.650 49.020 29.920 1.00 0.00 H +ATOM 1886 CA CYS A 121 49.240 50.540 29.840 1.00 0.00 C +ATOM 1887 HA CYS A 121 48.530 50.810 29.060 1.00 0.00 H +ATOM 1888 CB CYS A 121 48.520 50.540 31.190 1.00 0.00 C +ATOM 1889 HB3 CYS A 121 48.010 49.560 31.360 1.00 0.00 H +ATOM 1890 HB2 CYS A 121 49.260 50.590 32.020 1.00 0.00 H +ATOM 1891 SG CYS A 121 47.340 51.900 31.320 1.00 0.00 S +ATOM 1892 C CYS A 121 50.410 51.510 29.810 1.00 0.00 C +ATOM 1893 O CYS A 121 51.250 51.510 30.710 1.00 0.00 O +ATOM 1894 N TRP A 122 50.610 52.230 28.710 1.00 0.00 N +ATOM 1895 H TRP A 122 49.890 52.220 28.000 1.00 0.00 H +ATOM 1896 CA TRP A 122 51.760 53.060 28.400 1.00 0.00 C +ATOM 1897 HA TRP A 122 52.290 53.260 29.330 1.00 0.00 H +ATOM 1898 CB TRP A 122 52.740 52.370 27.450 1.00 0.00 C +ATOM 1899 HB3 TRP A 122 53.550 53.040 27.260 1.00 0.00 H +ATOM 1900 HB2 TRP A 122 53.200 51.560 27.960 1.00 0.00 H +ATOM 1901 CG TRP A 122 52.210 51.880 26.140 1.00 0.00 C +ATOM 1902 CD1 TRP A 122 51.860 50.600 25.910 1.00 0.00 C +ATOM 1903 HD1 TRP A 122 51.820 49.820 26.650 1.00 0.00 H +ATOM 1904 NE1 TRP A 122 51.550 50.430 24.570 1.00 0.00 N +ATOM 1905 HE1 TRP A 122 51.270 49.540 24.180 1.00 0.00 H +ATOM 1906 CE2 TRP A 122 51.680 51.620 23.880 1.00 0.00 C +ATOM 1907 CZ2 TRP A 122 51.360 51.980 22.560 1.00 0.00 C +ATOM 1908 HZ2 TRP A 122 51.010 51.270 21.830 1.00 0.00 H +ATOM 1909 CH2 TRP A 122 51.540 53.340 22.260 1.00 0.00 C +ATOM 1910 HH2 TRP A 122 51.310 53.660 21.260 1.00 0.00 H +ATOM 1911 CZ3 TRP A 122 51.980 54.310 23.170 1.00 0.00 C +ATOM 1912 HZ3 TRP A 122 52.170 55.320 22.850 1.00 0.00 H +ATOM 1913 CE3 TRP A 122 52.170 53.920 24.500 1.00 0.00 C +ATOM 1914 HE3 TRP A 122 52.420 54.660 25.240 1.00 0.00 H +ATOM 1915 CD2 TRP A 122 52.040 52.570 24.860 1.00 0.00 C +ATOM 1916 C TRP A 122 51.200 54.380 27.890 1.00 0.00 C +ATOM 1917 O TRP A 122 50.370 54.450 26.990 1.00 0.00 O +ATOM 1918 N GLN A 123 51.700 55.450 28.510 1.00 0.00 N +ATOM 1919 H GLN A 123 52.330 55.290 29.290 1.00 0.00 H +ATOM 1920 CA GLN A 123 51.450 56.850 28.200 1.00 0.00 C +ATOM 1921 HA GLN A 123 50.690 56.880 27.410 1.00 0.00 H +ATOM 1922 CB GLN A 123 50.910 57.650 29.380 1.00 0.00 C +ATOM 1923 HB3 GLN A 123 51.590 57.570 30.160 1.00 0.00 H +ATOM 1924 HB2 GLN A 123 50.820 58.640 29.070 1.00 0.00 H +ATOM 1925 CG GLN A 123 49.550 57.200 29.900 1.00 0.00 C +ATOM 1926 HG3 GLN A 123 48.800 57.320 29.120 1.00 0.00 H +ATOM 1927 HG2 GLN A 123 49.590 56.140 30.170 1.00 0.00 H +ATOM 1928 CD GLN A 123 49.130 58.010 31.130 1.00 0.00 C +ATOM 1929 OE1 GLN A 123 49.040 57.640 32.290 1.00 0.00 O +ATOM 1930 NE2 GLN A 123 48.760 59.270 30.920 1.00 0.00 N +ATOM 1931 HE21 GLN A 123 48.760 59.660 29.990 1.00 0.00 H +ATOM 1932 HE22 GLN A 123 48.470 59.850 31.700 1.00 0.00 H +ATOM 1933 C GLN A 123 52.670 57.600 27.700 1.00 0.00 C +ATOM 1934 O GLN A 123 53.790 57.580 28.210 1.00 0.00 O +ATOM 1935 N ILE A 124 52.420 58.360 26.630 1.00 0.00 N +ATOM 1936 H ILE A 124 51.480 58.380 26.270 1.00 0.00 H +ATOM 1937 CA ILE A 124 53.390 59.190 25.930 1.00 0.00 C +ATOM 1938 HA ILE A 124 54.210 59.360 26.620 1.00 0.00 H +ATOM 1939 CB ILE A 124 53.960 58.460 24.730 1.00 0.00 C +ATOM 1940 HB ILE A 124 54.720 59.120 24.300 1.00 0.00 H +ATOM 1941 CG2 ILE A 124 54.700 57.220 25.230 1.00 0.00 C +ATOM 1942 HG21 ILE A 124 53.970 56.460 25.510 1.00 0.00 H +ATOM 1943 HG22 ILE A 124 55.340 56.840 24.450 1.00 0.00 H +ATOM 1944 HG23 ILE A 124 55.300 57.490 26.100 1.00 0.00 H +ATOM 1945 CG1 ILE A 124 52.990 58.140 23.590 1.00 0.00 C +ATOM 1946 HG13 ILE A 124 52.330 57.390 23.920 1.00 0.00 H +ATOM 1947 HG12 ILE A 124 52.470 59.020 23.350 1.00 0.00 H +ATOM 1948 CD1 ILE A 124 53.690 57.640 22.320 1.00 0.00 C +ATOM 1949 HD11 ILE A 124 52.940 57.430 21.560 1.00 0.00 H +ATOM 1950 HD12 ILE A 124 54.370 58.410 21.960 1.00 0.00 H +ATOM 1951 HD13 ILE A 124 54.250 56.730 22.550 1.00 0.00 H +ATOM 1952 C ILE A 124 52.820 60.560 25.570 1.00 0.00 C +ATOM 1953 O ILE A 124 51.620 60.690 25.310 1.00 0.00 O +ATOM 1954 N PRO A 125 53.670 61.560 25.330 1.00 0.00 N +ATOM 1955 CD PRO A 125 55.060 61.590 25.730 1.00 0.00 C +ATOM 1956 HD3 PRO A 125 55.200 61.190 26.780 1.00 0.00 H +ATOM 1957 HD2 PRO A 125 55.710 60.960 25.040 1.00 0.00 H +ATOM 1958 CG PRO A 125 55.430 63.070 25.640 1.00 0.00 C +ATOM 1959 HG3 PRO A 125 55.970 63.390 26.560 1.00 0.00 H +ATOM 1960 HG2 PRO A 125 56.090 63.250 24.760 1.00 0.00 H +ATOM 1961 CB PRO A 125 54.120 63.850 25.490 1.00 0.00 C +ATOM 1962 HB3 PRO A 125 53.710 64.180 26.510 1.00 0.00 H +ATOM 1963 HB2 PRO A 125 54.260 64.790 24.860 1.00 0.00 H +ATOM 1964 CA PRO A 125 53.210 62.830 24.810 1.00 0.00 C +ATOM 1965 HA PRO A 125 52.170 63.010 25.070 1.00 0.00 H +ATOM 1966 C PRO A 125 53.390 62.760 23.300 1.00 0.00 C +ATOM 1967 O PRO A 125 54.370 62.210 22.800 1.00 0.00 O +ATOM 1968 N ILE A 126 52.470 63.350 22.530 1.00 0.00 N +ATOM 1969 H ILE A 126 51.620 63.620 23.000 1.00 0.00 H +ATOM 1970 CA ILE A 126 52.480 63.670 21.120 1.00 0.00 C +ATOM 1971 HA ILE A 126 53.510 63.600 20.770 1.00 0.00 H +ATOM 1972 CB ILE A 126 51.640 62.730 20.260 1.00 0.00 C +ATOM 1973 HB ILE A 126 51.880 62.940 19.220 1.00 0.00 H +ATOM 1974 CG2 ILE A 126 52.040 61.280 20.530 1.00 0.00 C +ATOM 1975 HG21 ILE A 126 51.560 60.620 19.810 1.00 0.00 H +ATOM 1976 HG22 ILE A 126 53.120 61.180 20.440 1.00 0.00 H +ATOM 1977 HG23 ILE A 126 51.740 61.000 21.540 1.00 0.00 H +ATOM 1978 CG1 ILE A 126 50.140 62.950 20.430 1.00 0.00 C +ATOM 1979 HG13 ILE A 126 49.830 62.530 21.360 1.00 0.00 H +ATOM 1980 HG12 ILE A 126 49.950 64.000 20.430 1.00 0.00 H +ATOM 1981 CD1 ILE A 126 49.320 62.310 19.320 1.00 0.00 C +ATOM 1982 HD11 ILE A 126 48.260 62.480 19.500 1.00 0.00 H +ATOM 1983 HD12 ILE A 126 49.600 62.750 18.360 1.00 0.00 H +ATOM 1984 HD13 ILE A 126 49.520 61.240 19.290 1.00 0.00 H +ATOM 1985 C ILE A 126 52.010 65.100 20.910 1.00 0.00 C +ATOM 1986 O ILE A 126 51.270 65.710 21.680 1.00 0.00 O +ATOM 1987 N GLU A 127 52.520 65.670 19.820 1.00 0.00 N +ATOM 1988 H GLU A 127 53.170 65.150 19.250 1.00 0.00 H +ATOM 1989 CA GLU A 127 52.220 67.030 19.400 1.00 0.00 C +ATOM 1990 HA GLU A 127 51.610 67.490 20.170 1.00 0.00 H +ATOM 1991 CB GLU A 127 53.470 67.880 19.190 1.00 0.00 C +ATOM 1992 HB3 GLU A 127 54.250 67.270 18.750 1.00 0.00 H +ATOM 1993 HB2 GLU A 127 53.230 68.700 18.520 1.00 0.00 H +ATOM 1994 CG GLU A 127 53.950 68.440 20.530 1.00 0.00 C +ATOM 1995 HG3 GLU A 127 53.230 69.120 20.880 1.00 0.00 H +ATOM 1996 HG2 GLU A 127 54.030 67.640 21.210 1.00 0.00 H +ATOM 1997 CD GLU A 127 55.300 69.150 20.470 1.00 0.00 C +ATOM 1998 OE1 GLU A 127 55.320 70.310 20.000 1.00 0.00 O +ATOM 1999 OE2 GLU A 127 56.350 68.670 20.940 1.00 0.00 O +ATOM 2000 C GLU A 127 51.380 66.890 18.140 1.00 0.00 C +ATOM 2001 O GLU A 127 51.880 66.380 17.130 1.00 0.00 O +ATOM 2002 N VAL A 128 50.100 67.270 18.110 1.00 0.00 N +ATOM 2003 H VAL A 128 49.680 67.670 18.940 1.00 0.00 H +ATOM 2004 CA VAL A 128 49.260 67.120 16.940 1.00 0.00 C +ATOM 2005 HA VAL A 128 49.560 66.230 16.380 1.00 0.00 H +ATOM 2006 CB VAL A 128 47.810 66.980 17.380 1.00 0.00 C +ATOM 2007 HB VAL A 128 47.630 67.680 18.210 1.00 0.00 H +ATOM 2008 CG1 VAL A 128 46.720 67.200 16.330 1.00 0.00 C +ATOM 2009 HG11 VAL A 128 45.750 67.290 16.820 1.00 0.00 H +ATOM 2010 HG12 VAL A 128 46.940 68.120 15.780 1.00 0.00 H +ATOM 2011 HG13 VAL A 128 46.710 66.360 15.650 1.00 0.00 H +ATOM 2012 CG2 VAL A 128 47.710 65.560 17.930 1.00 0.00 C +ATOM 2013 HG21 VAL A 128 48.580 65.350 18.560 1.00 0.00 H +ATOM 2014 HG22 VAL A 128 46.800 65.460 18.520 1.00 0.00 H +ATOM 2015 HG23 VAL A 128 47.690 64.850 17.100 1.00 0.00 H +ATOM 2016 C VAL A 128 49.600 68.370 16.130 1.00 0.00 C +ATOM 2017 O VAL A 128 49.320 69.480 16.580 1.00 0.00 O +ATOM 2018 N GLU A 129 50.230 68.120 14.980 1.00 0.00 N +ATOM 2019 H GLU A 129 50.460 67.180 14.700 1.00 0.00 H +ATOM 2020 CA GLU A 129 50.580 69.220 14.100 1.00 0.00 C +ATOM 2021 HA GLU A 129 50.590 70.140 14.680 1.00 0.00 H +ATOM 2022 CB GLU A 129 51.940 69.060 13.430 1.00 0.00 C +ATOM 2023 HB3 GLU A 129 51.890 68.230 12.780 1.00 0.00 H +ATOM 2024 HB2 GLU A 129 52.150 69.940 12.890 1.00 0.00 H +ATOM 2025 CG GLU A 129 53.080 68.820 14.420 1.00 0.00 C +ATOM 2026 HG3 GLU A 129 53.160 69.680 15.100 1.00 0.00 H +ATOM 2027 HG2 GLU A 129 52.860 67.940 15.030 1.00 0.00 H +ATOM 2028 CD GLU A 129 54.390 68.620 13.690 1.00 0.00 C +ATOM 2029 OE1 GLU A 129 54.690 67.450 13.360 1.00 0.00 O +ATOM 2030 OE2 GLU A 129 55.160 69.600 13.550 1.00 0.00 O +ATOM 2031 C GLU A 129 49.450 69.320 13.070 1.00 0.00 C +ATOM 2032 O GLU A 129 48.920 68.310 12.600 1.00 0.00 O +ATOM 2033 N ALA A 130 49.100 70.540 12.680 1.00 0.00 N +ATOM 2034 H ALA A 130 49.680 71.330 12.940 1.00 0.00 H +ATOM 2035 CA ALA A 130 47.930 70.820 11.870 1.00 0.00 C +ATOM 2036 HA ALA A 130 47.150 70.130 12.190 1.00 0.00 H +ATOM 2037 CB ALA A 130 47.410 72.240 12.100 1.00 0.00 C +ATOM 2038 HB1 ALA A 130 46.580 72.430 11.420 1.00 0.00 H +ATOM 2039 HB2 ALA A 130 47.070 72.330 13.130 1.00 0.00 H +ATOM 2040 HB3 ALA A 130 48.210 72.960 11.920 1.00 0.00 H +ATOM 2041 C ALA A 130 48.150 70.590 10.380 1.00 0.00 C +ATOM 2042 O ALA A 130 47.130 70.270 9.740 1.00 0.00 O +ATOM 2043 OXT ALA A 130 49.300 70.730 9.920 1.00 0.00 O +TER 2044 ALA A 130 +ENDMDL +END diff --git a/tests/pocketminer_analysis_test.py b/tests/pocketminer_analysis_test.py new file mode 100644 index 0000000..28598de --- /dev/null +++ b/tests/pocketminer_analysis_test.py @@ -0,0 +1,115 @@ +import numpy as np +import pytest +import mdtraj as md +import os + +from fast.analysis.pocketminer import physically_capped_voronoi_score, get_backbone_residue_centers +from scipy.spatial import QhullError + +@pytest.fixture +def traj(): + pdb_path = os.path.join(os.path.dirname(__file__), "data", "1EXM.pdb") + return md.load(pdb_path) + +np.random.seed(42) + +def test_basic_tetrahedron(): + points = np.array([ + [0, 0, 0], + [1, 0, 0], + [0, 1, 0], + [0, 0, 1] + ]) + probs = np.array([1.0, 1.0, 1.0, 1.0]) + score = physically_capped_voronoi_score(points, probs) + assert abs(score-1/6) < 1e-5, f"Score is out of spec {score}" + +def test_second_basic_tetrahedron(): + points = np.array([ + [1, 1, 1], + [1, -1, -1], + [-1, 1, -1], + [-1, -1, 1] + ]) + probs = np.array([1.0, 1.0, 1.0, 1.0]) + score = physically_capped_voronoi_score(points, probs) + assert abs(score-8/3) < 1e-5, f"Score is out of spec {score}" + +def test_zero_probabilities(): + points = np.random.rand(10, 3) + probs = np.zeros(10) + score = physically_capped_voronoi_score(points, probs) + assert score == 0.0 + +def test_uniform_probabilities_volume_decreases_with_power(): + points = np.random.rand(20, 3) + probs = np.ones(20) + score12 = physically_capped_voronoi_score(points, probs, power=0.5) + score1 = physically_capped_voronoi_score(points, probs, power=1) + score2 = physically_capped_voronoi_score(points, probs, power=2) + assert score2 > 0 + assert score1 > score2 + assert score12 > score1 + +def test_non_uniform_probabilities_and_power(): + points = np.random.rand(15, 3) + probs = np.linspace(0, 1, 15) + score12 = physically_capped_voronoi_score(points, probs, power=0.5) + score1 = physically_capped_voronoi_score(points, probs, power=1) + score2 = physically_capped_voronoi_score(points, probs, power=2) + assert score2 > 0 + assert score1 > score2 + assert score12 > score1 + +def test_degenerate_coplanar_points(): + points = np.array([[x, y, 0] for x in range(3) for y in range(3)]) + probs = np.ones(len(points)) + with pytest.raises(QhullError): + score = physically_capped_voronoi_score(points, probs) + +def test_degenerate_coplanar_points_non_nitpicky(): + points = np.array([[x, y, 0] for x in range(3) for y in range(3)]) + probs = np.ones(len(points)) + score = physically_capped_voronoi_score(points, probs, nitpicky=False) + assert isinstance(score, float) + assert score >= 0 + +def test_overlapping_points(): + points = np.random.rand(10, 3) + points[1] = points[0] # force overlap + probs = np.ones(10) + score = physically_capped_voronoi_score(points, probs) + assert isinstance(score, float) + assert score >= 0 + +def test_empty_input(): + points = np.empty((0, 3)) + probs = np.array([]) + score = physically_capped_voronoi_score(points, probs) + assert score == 0.0 + +def test_residue_centers_shape(traj): + centers = get_backbone_residue_centers(traj) + + n_frames = traj.n_frames + prot_iis = traj.top.select("protein and (name N or name CA or name C or name O)") + prot_bb = traj.atom_slice(prot_iis) + n_residues = prot_bb.n_residues + assert isinstance(centers, np.ndarray), "Output should be a NumPy array" + assert centers.shape == (n_frames, n_residues, 3), ( + f"Expected shape {(n_frames, n_residues, 3)}, got {centers.shape}" + ) + assert np.isfinite(centers).all(), "Centers contain NaN or Inf" + + +def test_residue_centers_shape_singleframe(traj): + centers = get_backbone_residue_centers(traj[0]) + + prot_iis = traj.top.select("protein and (name N or name CA or name C or name O)") + prot_bb = traj.atom_slice(prot_iis) + n_residues = prot_bb.n_residues + assert isinstance(centers, np.ndarray), "Output should be a NumPy array" + assert centers.shape == (1, n_residues, 3), ( + f"Expected shape {(1, n_residues, 3)}, got {centers.shape}" + ) + assert np.isfinite(centers).all(), "Centers contain NaN or Inf"