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alphafold/notebooks/notebook_utils.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Helper methods for the AlphaFold Colab notebook."""
from typing import AbstractSet, Any, Mapping, Optional, Sequence
from alphafold.common import residue_constants
from alphafold.data import parsers
from matplotlib import pyplot as plt
import numpy as np
def clean_and_validate_single_sequence(
input_sequence: str, min_length: int, max_length: int) -> str:
"""Checks that the input sequence is ok and returns a clean version of it."""
# Remove all whitespaces, tabs and end lines; upper-case.
clean_sequence = input_sequence.translate(
str.maketrans('', '', ' \n\t')).upper()
aatypes = set(residue_constants.restypes) # 20 standard aatypes.
if not set(clean_sequence).issubset(aatypes):
raise ValueError(
f'Input sequence contains non-amino acid letters: '
f'{set(clean_sequence) - aatypes}. AlphaFold only supports 20 standard '
'amino acids as inputs.')
if len(clean_sequence) < min_length:
raise ValueError(
f'Input sequence is too short: {len(clean_sequence)} amino acids, '
f'while the minimum is {min_length}')
if len(clean_sequence) > max_length:
raise ValueError(
f'Input sequence is too long: {len(clean_sequence)} amino acids, while '
f'the maximum is {max_length}. You may be able to run it with the full '
f'AlphaFold system depending on your resources (system memory, '
f'GPU memory).')
return clean_sequence
def clean_and_validate_input_sequences(
input_sequences: Sequence[str],
min_sequence_length: int,
max_sequence_length: int) -> Sequence[str]:
"""Validates and cleans input sequences."""
sequences = []
for input_sequence in input_sequences:
if input_sequence.strip():
input_sequence = clean_and_validate_single_sequence(
input_sequence=input_sequence,
min_length=min_sequence_length,
max_length=max_sequence_length)
sequences.append(input_sequence)
if sequences:
return sequences
else:
raise ValueError('No input amino acid sequence provided, please provide at '
'least one sequence.')
def merge_chunked_msa(
results: Sequence[Mapping[str, Any]],
max_hits: Optional[int] = None
) -> parsers.Msa:
"""Merges chunked database hits together into hits for the full database."""
unsorted_results = []
for chunk_index, chunk in enumerate(results):
msa = parsers.parse_stockholm(chunk['sto'])
e_values_dict = parsers.parse_e_values_from_tblout(chunk['tbl'])
# Jackhmmer lists sequences as <sequence name>/<residue from>-<residue to>.
e_values = [e_values_dict[t.partition('/')[0]] for t in msa.descriptions]
chunk_results = zip(
msa.sequences, msa.deletion_matrix, msa.descriptions, e_values)
if chunk_index != 0:
next(chunk_results) # Only take query (first hit) from the first chunk.
unsorted_results.extend(chunk_results)
sorted_by_evalue = sorted(unsorted_results, key=lambda x: x[-1])
merged_sequences, merged_deletion_matrix, merged_descriptions, _ = zip(
*sorted_by_evalue)
merged_msa = parsers.Msa(sequences=merged_sequences,
deletion_matrix=merged_deletion_matrix,
descriptions=merged_descriptions)
if max_hits is not None:
merged_msa = merged_msa.truncate(max_seqs=max_hits)
return merged_msa
def show_msa_info(
single_chain_msas: Sequence[parsers.Msa],
sequence_index: int):
"""Prints info and shows a plot of the deduplicated single chain MSA."""
full_single_chain_msa = []
for single_chain_msa in single_chain_msas:
full_single_chain_msa.extend(single_chain_msa.sequences)
# Deduplicate but preserve order (hence can't use set).
deduped_full_single_chain_msa = list(dict.fromkeys(full_single_chain_msa))
total_msa_size = len(deduped_full_single_chain_msa)
print(f'\n{total_msa_size} unique sequences found in total for sequence '
f'{sequence_index}\n')
aa_map = {res: i for i, res in enumerate('ABCDEFGHIJKLMNOPQRSTUVWXYZ-')}
msa_arr = np.array(
[[aa_map[aa] for aa in seq] for seq in deduped_full_single_chain_msa])
plt.figure(figsize=(12, 3))
plt.title(f'Per-Residue Count of Non-Gap Amino Acids in the MSA for Sequence '
f'{sequence_index}')
plt.plot(np.sum(msa_arr != aa_map['-'], axis=0), color='black')
plt.ylabel('Non-Gap Count')
plt.yticks(range(0, total_msa_size + 1, max(1, int(total_msa_size / 3))))
plt.show()
def empty_placeholder_template_features(
num_templates: int, num_res: int) -> Mapping[str, np.ndarray]:
return {
'template_aatype': np.zeros(
(num_templates, num_res,
len(residue_constants.restypes_with_x_and_gap)), dtype=np.float32),
'template_all_atom_masks': np.zeros(
(num_templates, num_res, residue_constants.atom_type_num),
dtype=np.float32),
'template_all_atom_positions': np.zeros(
(num_templates, num_res, residue_constants.atom_type_num, 3),
dtype=np.float32),
'template_domain_names': np.zeros([num_templates], dtype=object),
'template_sequence': np.zeros([num_templates], dtype=object),
'template_sum_probs': np.zeros([num_templates], dtype=np.float32),
}
def check_cell_execution_order(
cells_ran: AbstractSet[int], cell_number: int) -> None:
"""Check that the cell execution order is correct.
Args:
cells_ran: Set of cell numbers that have been executed.
cell_number: The number of the cell that this check is called in.
Raises:
If <1:cell_number> cells haven't been executed, raise error.
"""
previous_cells = set(range(1, cell_number))
cells_not_ran = previous_cells - cells_ran
if cells_not_ran != set():
cells_not_ran_str = ', '.join([str(x) for x in sorted(cells_not_ran)])
raise ValueError(
f'You did not execute the cells: {cells_not_ran_str}. Your Colab '
'runtime may have died during execution. Please restart the runtime '
'and run from the first cell!')
alphafold/notebooks/notebook_utils_test.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for notebook_utils."""
import io
from absl.testing import absltest
from absl.testing import parameterized
from alphafold.data import parsers
from alphafold.data import templates
from alphafold.notebooks import notebook_utils
import mock
import numpy as np
ONLY_QUERY_HIT = {
'sto': (
'# STOCKHOLM 1.0\n'
'#=GF ID query-i1\n'
'query MAAHKGAEHHHKAAEHHEQAAKHHHAAAEHHEKGEHEQAAHHADTAYAHHKHAEEH\n'
'//\n'),
'tbl': '',
'stderr': b'',
'n_iter': 1,
'e_value': 0.0001}
# pylint: disable=line-too-long
MULTI_SEQUENCE_HIT_1 = {
'sto': (
'# STOCKHOLM 1.0\n'
'#=GF ID query-i1\n'
'#=GS ERR1700680_4602609/41-109 DE [subseq from] ERR1700680_4602609\n'
'#=GS ERR1019366_5760491/40-105 DE [subseq from] ERR1019366_5760491\n'
'#=GS SRR5580704_12853319/61-125 DE [subseq from] SRR5580704_12853319\n'
'query MAAHKGAEHHHKAAEHHEQAAKHHHAAAEHHEKGEHEQAAHHADTAYAHHKHAEEHAAQAAKHDAEHHAPKPH\n'
'ERR1700680_4602609/41-109 --INKGAEYHKKAAEHHELAAKHHREAAKHHEAGSHEKAAHHSEIAAGHGLTAVHHTEEATK-HHPEEHTEK--\n'
'ERR1019366_5760491/40-105 ---RSGAQHHDAAAQHYEEAARHHRMAAKQYQASHHEKAAHYAQLAYAHHMYAEQHAAEAAK-AHAKNHG----\n'
'SRR5580704_12853319/61-125 ----PAADHHMKAAEHHEEAAKHHRAAAEHHTAGDHQKAGHHAHVANGHHVNAVHHAEEASK-HHATDHS----\n'
'//\n'),
'tbl': (
'ERR1700680_4602609 - query - 7.7e-09 47.7 33.8 1.1e-08 47.2 33.8 1.2 1 0 0 1 1 1 1 -\n'
'ERR1019366_5760491 - query - 1.7e-08 46.6 33.1 2.5e-08 46.1 33.1 1.3 1 0 0 1 1 1 1 -\n'
'SRR5580704_12853319 - query - 1.1e-07 44.0 41.6 2e-07 43.1 41.6 1.4 1 0 0 1 1 1 1 -\n'),
'stderr': b'',
'n_iter': 1,
'e_value': 0.0001}
MULTI_SEQUENCE_HIT_2 = {
'sto': (
'# STOCKHOLM 1.0\n'
'#=GF ID query-i1\n'
'#=GS ERR1700719_3476944/70-137 DE [subseq from] ERR1700719_3476944\n'
'#=GS ERR1700761_4254522/72-138 DE [subseq from] ERR1700761_4254522\n'
'#=GS SRR5438477_9761204/64-132 DE [subseq from] SRR5438477_9761204\n'
'query MAAHKGAEHHHKAAEHHEQAAKHHHAAAEHHEKGEHEQAAHHADTAYAHHKHAEEHAAQAAKHDAEHHAPKPH\n'
'ERR1700719_3476944/70-137 ---KQAAEHHHQAAEHHEHAARHHREAAKHHEAGDHESAAHHAHTAQGHLHQATHHASEAAKLHVEHHGQK--\n'
'ERR1700761_4254522/72-138 ----QASEHHNLAAEHHEHAARHHRDAAKHHKAGDHEKAAHHAHVAHGHHLHATHHATEAAKHHVEAHGEK--\n'
'SRR5438477_9761204/64-132 MPKHEGAEHHKKAAEHNEHAARHHKEAARHHEEGSHEKVGHHAHIAHGHHLHATHHAEEAAKTHSNQHE----\n'
'//\n'),
'tbl': (
'ERR1700719_3476944 - query - 2e-07 43.2 47.5 3.5e-07 42.4 47.5 1.4 1 0 0 1 1 1 1 -\n'
'ERR1700761_4254522 - query - 6.1e-07 41.6 48.1 8.1e-07 41.3 48.1 1.2 1 0 0 1 1 1 1 -\n'
'SRR5438477_9761204 - query - 1.8e-06 40.2 46.9 2.3e-06 39.8 46.9 1.2 1 0 0 1 1 1 1 -\n'),
'stderr': b'',
'n_iter': 1,
'e_value': 0.0001}
# pylint: enable=line-too-long
class NotebookUtilsTest(parameterized.TestCase):
@parameterized.parameters(
('DeepMind', 'DEEPMIND'), ('A ', 'A'), ('\tA', 'A'), (' A\t\n', 'A'),
('ACDEFGHIKLMNPQRSTVWY', 'ACDEFGHIKLMNPQRSTVWY'))
def test_clean_and_validate_sequence_ok(self, sequence, exp_clean):
clean = notebook_utils.clean_and_validate_single_sequence(
sequence, min_length=1, max_length=100)
self.assertEqual(clean, exp_clean)
@parameterized.named_parameters(
('too_short', 'AA', 'too short'),
('too_long', 'AAAAAAAAAA', 'too long'),
('bad_amino_acids_B', 'BBBB', 'non-amino acid'),
('bad_amino_acids_J', 'JJJJ', 'non-amino acid'),
('bad_amino_acids_O', 'OOOO', 'non-amino acid'),
('bad_amino_acids_U', 'UUUU', 'non-amino acid'),
('bad_amino_acids_X', 'XXXX', 'non-amino acid'),
('bad_amino_acids_Z', 'ZZZZ', 'non-amino acid'))
def test_clean_and_validate_sequence_bad(self, sequence, exp_error):
with self.assertRaisesRegex(ValueError, f'.*{exp_error}.*'):
notebook_utils.clean_and_validate_single_sequence(
sequence, min_length=4, max_length=8)
@parameterized.parameters(
(['A', '', '', ' ', '\t', ' \t\n', '', ''], ['A']),
(['', 'A'], ['A']),
(['A', 'C ', ''], ['A', 'C']),
(['', 'A', '', 'C '], ['A', 'C']))
def test_validate_input_ok(self, input_sequences, exp_sequences):
sequences = notebook_utils.clean_and_validate_input_sequences(
input_sequences=input_sequences,
min_sequence_length=1, max_sequence_length=100)
self.assertSequenceEqual(sequences, exp_sequences)
@parameterized.named_parameters(
('no_input_sequence', ['', '\t', '\n'], 'No input amino acid sequence'),
('too_long_single', ['AAAAAAAAA', 'AAAA'], 'Input sequence is too long'),
('too_short_single', ['AAA', 'AAAA'], 'Input sequence is too short'))
def test_validate_input_bad(self, input_sequences, exp_error):
with self.assertRaisesRegex(ValueError, f'.*{exp_error}.*'):
notebook_utils.clean_and_validate_input_sequences(
input_sequences=input_sequences, min_sequence_length=4,
max_sequence_length=8)
def test_merge_chunked_msa_no_hits(self):
results = [ONLY_QUERY_HIT, ONLY_QUERY_HIT]
merged_msa = notebook_utils.merge_chunked_msa(
results=results)
self.assertSequenceEqual(
merged_msa.sequences,
('MAAHKGAEHHHKAAEHHEQAAKHHHAAAEHHEKGEHEQAAHHADTAYAHHKHAEEH',))
self.assertSequenceEqual(merged_msa.deletion_matrix, ([0] * 56,))
def test_merge_chunked_msa(self):
results = [MULTI_SEQUENCE_HIT_1, MULTI_SEQUENCE_HIT_2]
merged_msa = notebook_utils.merge_chunked_msa(
results=results)
self.assertLen(merged_msa.sequences, 7)
# The 1st one is the query.
self.assertEqual(
merged_msa.sequences[0],
'MAAHKGAEHHHKAAEHHEQAAKHHHAAAEHHEKGEHEQAAHHADTAYAHHKHAEEHAAQAAKHDAEHHAP'
'KPH')
# The 2nd one is the one with the lowest e-value: ERR1700680_4602609.
self.assertEqual(
merged_msa.sequences[1],
'--INKGAEYHKKAAEHHELAAKHHREAAKHHEAGSHEKAAHHSEIAAGHGLTAVHHTEEATK-HHPEEHT'
'EK-')
# The last one is the one with the largest e-value: SRR5438477_9761204.
self.assertEqual(
merged_msa.sequences[-1],
'MPKHEGAEHHKKAAEHNEHAARHHKEAARHHEEGSHEKVGHHAHIAHGHHLHATHHAEEAAKTHSNQHE-'
'---')
self.assertLen(merged_msa.deletion_matrix, 7)
@mock.patch('sys.stdout', new_callable=io.StringIO)
def test_show_msa_info(self, mocked_stdout):
single_chain_msas = [
parsers.Msa(sequences=['A', 'B', 'C', 'C'],
deletion_matrix=[None] * 4,
descriptions=[''] * 4),
parsers.Msa(sequences=['A', 'A', 'A', 'D'],
deletion_matrix=[None] * 4,
descriptions=[''] * 4)
]
notebook_utils.show_msa_info(
single_chain_msas=single_chain_msas, sequence_index=1)
self.assertEqual(mocked_stdout.getvalue(),
'\n4 unique sequences found in total for sequence 1\n\n')
@parameterized.named_parameters(
('some_templates', 4), ('no_templates', 0))
def test_empty_placeholder_template_features(self, num_templates):
template_features = notebook_utils.empty_placeholder_template_features(
num_templates=num_templates, num_res=16)
self.assertCountEqual(template_features.keys(),
templates.TEMPLATE_FEATURES.keys())
self.assertSameElements(
[v.shape[0] for v in template_features.values()], [num_templates])
self.assertSequenceEqual(
[t.dtype for t in template_features.values()],
[np.array([], dtype=templates.TEMPLATE_FEATURES[feat_name]).dtype
for feat_name in template_features])
def test_check_cell_execution_order_correct(self):
notebook_utils.check_cell_execution_order({1, 2}, 3)
@parameterized.named_parameters(
('One missing', 4, {1, 2}, '3'),
('Two missing', 5, {1, 2}, '3, 4'),
)
def test_check_cell_execution_order_missing(
self, cell_num, cells_ran, cells_missing):
with self.assertRaisesRegex(ValueError, f'.+{cells_missing}'):
notebook_utils.check_cell_execution_order(cells_ran, cell_num)
if __name__ == '__main__':
absltest.main()
alphafold/relax/__init__.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Amber relaxation."""
alphafold/relax/amber_minimize.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Restrained Amber Minimization of a structure."""
import io
import time
from typing import Collection, Optional, Sequence
from absl import logging
from alphafold.common import protein
from alphafold.common import residue_constants
from alphafold.model import folding
from alphafold.relax import cleanup
from alphafold.relax import utils
import ml_collections
import numpy as np
import jax
import openmm
from openmm import unit
from openmm import app as openmm_app
from openmm.app.internal.pdbstructure import PdbStructure
ENERGY = unit.kilocalories_per_mole
LENGTH = unit.angstroms
def will_restrain(atom: openmm_app.Atom, rset: str) -> bool:
"""Returns True if the atom will be restrained by the given restraint set."""
if rset == "non_hydrogen":
return atom.element.name != "hydrogen"
elif rset == "c_alpha":
return atom.name == "CA"
def _add_restraints(
system: openmm.System,
reference_pdb: openmm_app.PDBFile,
stiffness: unit.Unit,
rset: str,
exclude_residues: Sequence[int]):
"""Adds a harmonic potential that restrains the system to a structure."""
assert rset in ["non_hydrogen", "c_alpha"]
force = openmm.CustomExternalForce(
"0.5 * k * ((x-x0)^2 + (y-y0)^2 + (z-z0)^2)")
force.addGlobalParameter("k", stiffness)
for p in ["x0", "y0", "z0"]:
force.addPerParticleParameter(p)
for i, atom in enumerate(reference_pdb.topology.atoms()):
if atom.residue.index in exclude_residues:
continue
if will_restrain(atom, rset):
force.addParticle(i, reference_pdb.positions[i])
logging.info("Restraining %d / %d particles.",
force.getNumParticles(), system.getNumParticles())
system.addForce(force)
def _openmm_minimize(
pdb_str: str,
max_iterations: int,
tolerance: unit.Unit,
stiffness: unit.Unit,
restraint_set: str,
exclude_residues: Sequence[int],
use_gpu: bool):
"""Minimize energy via openmm."""
pdb_file = io.StringIO(pdb_str)
pdb = openmm_app.PDBFile(pdb_file)
force_field = openmm_app.ForceField("amber99sb.xml")
constraints = openmm_app.HBonds
system = force_field.createSystem(
pdb.topology, constraints=constraints)
if stiffness > 0 * ENERGY / (LENGTH**2):
_add_restraints(system, pdb, stiffness, restraint_set, exclude_residues)
integrator = openmm.LangevinIntegrator(0, 0.01, 0.0)
platform = openmm.Platform.getPlatformByName("CUDA" if use_gpu else "CPU")
simulation = openmm_app.Simulation(
pdb.topology, system, integrator, platform)
simulation.context.setPositions(pdb.positions)
ret = {}
state = simulation.context.getState(getEnergy=True, getPositions=True)
ret["einit"] = state.getPotentialEnergy().value_in_unit(ENERGY)
ret["posinit"] = state.getPositions(asNumpy=True).value_in_unit(LENGTH)
simulation.minimizeEnergy(maxIterations=max_iterations,
tolerance=tolerance)
state = simulation.context.getState(getEnergy=True, getPositions=True)
ret["efinal"] = state.getPotentialEnergy().value_in_unit(ENERGY)
ret["pos"] = state.getPositions(asNumpy=True).value_in_unit(LENGTH)
ret["min_pdb"] = _get_pdb_string(simulation.topology, state.getPositions())
return ret
def _get_pdb_string(topology: openmm_app.Topology, positions: unit.Quantity):
"""Returns a pdb string provided OpenMM topology and positions."""
with io.StringIO() as f:
openmm_app.PDBFile.writeFile(topology, positions, f)
return f.getvalue()
def _check_cleaned_atoms(pdb_cleaned_string: str, pdb_ref_string: str):
"""Checks that no atom positions have been altered by cleaning."""
cleaned = openmm_app.PDBFile(io.StringIO(pdb_cleaned_string))
reference = openmm_app.PDBFile(io.StringIO(pdb_ref_string))
cl_xyz = np.array(cleaned.getPositions().value_in_unit(LENGTH))
ref_xyz = np.array(reference.getPositions().value_in_unit(LENGTH))
for ref_res, cl_res in zip(reference.topology.residues(),
cleaned.topology.residues()):
assert ref_res.name == cl_res.name
for rat in ref_res.atoms():
for cat in cl_res.atoms():
if cat.name == rat.name:
if not np.array_equal(cl_xyz[cat.index], ref_xyz[rat.index]):
raise ValueError(f"Coordinates of cleaned atom {cat} do not match "
f"coordinates of reference atom {rat}.")
def _check_residues_are_well_defined(prot: protein.Protein):
"""Checks that all residues contain non-empty atom sets."""
if (prot.atom_mask.sum(axis=-1) == 0).any():
raise ValueError("Amber minimization can only be performed on proteins with"
" well-defined residues. This protein contains at least"
" one residue with no atoms.")
def _check_atom_mask_is_ideal(prot):
"""Sanity-check the atom mask is ideal, up to a possible OXT."""
atom_mask = prot.atom_mask
ideal_atom_mask = protein.ideal_atom_mask(prot)
utils.assert_equal_nonterminal_atom_types(atom_mask, ideal_atom_mask)
def clean_protein(
prot: protein.Protein,
checks: bool = True):
"""Adds missing atoms to Protein instance.
Args:
prot: A `protein.Protein` instance.
checks: A `bool` specifying whether to add additional checks to the cleaning
process.
Returns:
pdb_string: A string of the cleaned protein.
"""
_check_atom_mask_is_ideal(prot)
# Clean pdb.
prot_pdb_string = protein.to_pdb(prot)
pdb_file = io.StringIO(prot_pdb_string)
alterations_info = {}
fixed_pdb = cleanup.fix_pdb(pdb_file, alterations_info)
fixed_pdb_file = io.StringIO(fixed_pdb)
pdb_structure = PdbStructure(fixed_pdb_file)
cleanup.clean_structure(pdb_structure, alterations_info)
logging.info("alterations info: %s", alterations_info)
# Write pdb file of cleaned structure.
as_file = openmm_app.PDBFile(pdb_structure)
pdb_string = _get_pdb_string(as_file.getTopology(), as_file.getPositions())
if checks:
_check_cleaned_atoms(pdb_string, prot_pdb_string)
return pdb_string
def make_atom14_positions(prot):
"""Constructs denser atom positions (14 dimensions instead of 37)."""
restype_atom14_to_atom37 = [] # mapping (restype, atom14) --> atom37
restype_atom37_to_atom14 = [] # mapping (restype, atom37) --> atom14
restype_atom14_mask = []
for rt in residue_constants.restypes:
atom_names = residue_constants.restype_name_to_atom14_names[
residue_constants.restype_1to3[rt]]
restype_atom14_to_atom37.append([
(residue_constants.atom_order[name] if name else 0)
for name in atom_names
])
atom_name_to_idx14 = {name: i for i, name in enumerate(atom_names)}
restype_atom37_to_atom14.append([
(atom_name_to_idx14[name] if name in atom_name_to_idx14 else 0)
for name in residue_constants.atom_types
])
restype_atom14_mask.append([(1. if name else 0.) for name in atom_names])
# Add dummy mapping for restype 'UNK'.
restype_atom14_to_atom37.append([0] * 14)
restype_atom37_to_atom14.append([0] * 37)
restype_atom14_mask.append([0.] * 14)
restype_atom14_to_atom37 = np.array(restype_atom14_to_atom37, dtype=np.int32)
restype_atom37_to_atom14 = np.array(restype_atom37_to_atom14, dtype=np.int32)
restype_atom14_mask = np.array(restype_atom14_mask, dtype=np.float32)
# Create the mapping for (residx, atom14) --> atom37, i.e. an array
# with shape (num_res, 14) containing the atom37 indices for this protein.
residx_atom14_to_atom37 = restype_atom14_to_atom37[prot["aatype"]]
residx_atom14_mask = restype_atom14_mask[prot["aatype"]]
# Create a mask for known ground truth positions.
residx_atom14_gt_mask = residx_atom14_mask * np.take_along_axis(
prot["all_atom_mask"], residx_atom14_to_atom37, axis=1).astype(np.float32)
# Gather the ground truth positions.
residx_atom14_gt_positions = residx_atom14_gt_mask[:, :, None] * (
np.take_along_axis(prot["all_atom_positions"],
residx_atom14_to_atom37[..., None],
axis=1))
prot["atom14_atom_exists"] = residx_atom14_mask
prot["atom14_gt_exists"] = residx_atom14_gt_mask
prot["atom14_gt_positions"] = residx_atom14_gt_positions
prot["residx_atom14_to_atom37"] = residx_atom14_to_atom37
# Create the gather indices for mapping back.
residx_atom37_to_atom14 = restype_atom37_to_atom14[prot["aatype"]]
prot["residx_atom37_to_atom14"] = residx_atom37_to_atom14
# Create the corresponding mask.
restype_atom37_mask = np.zeros([21, 37], dtype=np.float32)
for restype, restype_letter in enumerate(residue_constants.restypes):
restype_name = residue_constants.restype_1to3[restype_letter]
atom_names = residue_constants.residue_atoms[restype_name]
for atom_name in atom_names:
atom_type = residue_constants.atom_order[atom_name]
restype_atom37_mask[restype, atom_type] = 1
residx_atom37_mask = restype_atom37_mask[prot["aatype"]]
prot["atom37_atom_exists"] = residx_atom37_mask
# As the atom naming is ambiguous for 7 of the 20 amino acids, provide
# alternative ground truth coordinates where the naming is swapped
restype_3 = [
residue_constants.restype_1to3[res] for res in residue_constants.restypes
]
restype_3 += ["UNK"]
# Matrices for renaming ambiguous atoms.
all_matrices = {res: np.eye(14, dtype=np.float32) for res in restype_3}
for resname, swap in residue_constants.residue_atom_renaming_swaps.items():
correspondences = np.arange(14)
for source_atom_swap, target_atom_swap in swap.items():
source_index = residue_constants.restype_name_to_atom14_names[
resname].index(source_atom_swap)
target_index = residue_constants.restype_name_to_atom14_names[
resname].index(target_atom_swap)
correspondences[source_index] = target_index
correspondences[target_index] = source_index
renaming_matrix = np.zeros((14, 14), dtype=np.float32)
for index, correspondence in enumerate(correspondences):
renaming_matrix[index, correspondence] = 1.
all_matrices[resname] = renaming_matrix.astype(np.float32)
renaming_matrices = np.stack([all_matrices[restype] for restype in restype_3])
# Pick the transformation matrices for the given residue sequence
# shape (num_res, 14, 14).
renaming_transform = renaming_matrices[prot["aatype"]]
# Apply it to the ground truth positions. shape (num_res, 14, 3).
alternative_gt_positions = np.einsum("rac,rab->rbc",
residx_atom14_gt_positions,
renaming_transform)
prot["atom14_alt_gt_positions"] = alternative_gt_positions
# Create the mask for the alternative ground truth (differs from the
# ground truth mask, if only one of the atoms in an ambiguous pair has a
# ground truth position).
alternative_gt_mask = np.einsum("ra,rab->rb",
residx_atom14_gt_mask,
renaming_transform)
prot["atom14_alt_gt_exists"] = alternative_gt_mask
# Create an ambiguous atoms mask. shape: (21, 14).
restype_atom14_is_ambiguous = np.zeros((21, 14), dtype=np.float32)
for resname, swap in residue_constants.residue_atom_renaming_swaps.items():
for atom_name1, atom_name2 in swap.items():
restype = residue_constants.restype_order[
residue_constants.restype_3to1[resname]]
atom_idx1 = residue_constants.restype_name_to_atom14_names[resname].index(
atom_name1)
atom_idx2 = residue_constants.restype_name_to_atom14_names[resname].index(
atom_name2)
restype_atom14_is_ambiguous[restype, atom_idx1] = 1
restype_atom14_is_ambiguous[restype, atom_idx2] = 1
# From this create an ambiguous_mask for the given sequence.
prot["atom14_atom_is_ambiguous"] = (
restype_atom14_is_ambiguous[prot["aatype"]])
return prot
def find_violations(prot_np: protein.Protein):
"""Analyzes a protein and returns structural violation information.
Args:
prot_np: A protein.
Returns:
violations: A `dict` of structure components with structural violations.
violation_metrics: A `dict` of violation metrics.
"""
batch = {
"aatype": prot_np.aatype,
"all_atom_positions": prot_np.atom_positions.astype(np.float32),
"all_atom_mask": prot_np.atom_mask.astype(np.float32),
"residue_index": prot_np.residue_index,
}
batch["seq_mask"] = np.ones_like(batch["aatype"], np.float32)
batch = make_atom14_positions(batch)
violations = folding.find_structural_violations(
batch=batch,
atom14_pred_positions=batch["atom14_gt_positions"],
config=ml_collections.ConfigDict(
{"violation_tolerance_factor": 12, # Taken from model config.
"clash_overlap_tolerance": 1.5, # Taken from model config.
}))
violation_metrics = folding.compute_violation_metrics(
batch=batch,
atom14_pred_positions=batch["atom14_gt_positions"],
violations=violations,
)
return violations, violation_metrics
def get_violation_metrics(prot: protein.Protein):
"""Computes violation and alignment metrics."""
structural_violations, struct_metrics = find_violations(prot)
violation_idx = np.flatnonzero(
structural_violations["total_per_residue_violations_mask"])
struct_metrics["residue_violations"] = violation_idx
struct_metrics["num_residue_violations"] = len(violation_idx)
struct_metrics["structural_violations"] = structural_violations
return struct_metrics
def _run_one_iteration(
*,
pdb_string: str,
max_iterations: int,
tolerance: float,
stiffness: float,
restraint_set: str,
max_attempts: int,
use_gpu: bool,
exclude_residues: Optional[Collection[int]] = None):
"""Runs the minimization pipeline.
Args:
pdb_string: A pdb string.
max_iterations: An `int` specifying the maximum number of L-BFGS iterations.
A value of 0 specifies no limit.
tolerance: kcal/mol, the energy tolerance of L-BFGS.
stiffness: kcal/mol A**2, spring constant of heavy atom restraining
potential.
restraint_set: The set of atoms to restrain.
max_attempts: The maximum number of minimization attempts.
use_gpu: Whether to run on GPU.
exclude_residues: An optional list of zero-indexed residues to exclude from
restraints.
Returns:
A `dict` of minimization info.
"""
exclude_residues = exclude_residues or []
# Assign physical dimensions.
tolerance = tolerance * ENERGY
stiffness = stiffness * ENERGY / (LENGTH**2)
start = time.time()
minimized = False
attempts = 0
while not minimized and attempts < max_attempts:
attempts += 1
try:
logging.info("Minimizing protein, attempt %d of %d.",
attempts, max_attempts)
ret = _openmm_minimize(
pdb_string, max_iterations=max_iterations,
tolerance=tolerance, stiffness=stiffness,
restraint_set=restraint_set,
exclude_residues=exclude_residues,
use_gpu=use_gpu)
minimized = True
except Exception as e: # pylint: disable=broad-except
logging.info(e)
if not minimized:
raise ValueError(f"Minimization failed after {max_attempts} attempts.")
ret["opt_time"] = time.time() - start
ret["min_attempts"] = attempts
return ret
def run_pipeline(
prot: protein.Protein,
stiffness: float,
use_gpu: bool,
max_outer_iterations: int = 1,
place_hydrogens_every_iteration: bool = True,
max_iterations: int = 0,
tolerance: float = 2.39,
restraint_set: str = "non_hydrogen",
max_attempts: int = 100,
checks: bool = True,
exclude_residues: Optional[Sequence[int]] = None):
"""Run iterative amber relax.
Successive relax iterations are performed until all violations have been
resolved. Each iteration involves a restrained Amber minimization, with
restraint exclusions determined by violation-participating residues.
Args:
prot: A protein to be relaxed.
stiffness: kcal/mol A**2, the restraint stiffness.
use_gpu: Whether to run on GPU.
max_outer_iterations: The maximum number of iterative minimization.
place_hydrogens_every_iteration: Whether hydrogens are re-initialized
prior to every minimization.
max_iterations: An `int` specifying the maximum number of L-BFGS steps
per relax iteration. A value of 0 specifies no limit.
tolerance: kcal/mol, the energy tolerance of L-BFGS.
The default value is the OpenMM default.
restraint_set: The set of atoms to restrain.
max_attempts: The maximum number of minimization attempts per iteration.
checks: Whether to perform cleaning checks.
exclude_residues: An optional list of zero-indexed residues to exclude from
restraints.
Returns:
out: A dictionary of output values.
"""
# `protein.to_pdb` will strip any poorly-defined residues so we need to
# perform this check before `clean_protein`.
_check_residues_are_well_defined(prot)
pdb_string = clean_protein(prot, checks=checks)
exclude_residues = exclude_residues or []
exclude_residues = set(exclude_residues)
violations = np.inf
iteration = 0
while violations > 0 and iteration < max_outer_iterations:
ret = _run_one_iteration(
pdb_string=pdb_string,
exclude_residues=exclude_residues,
max_iterations=max_iterations,
tolerance=tolerance,
stiffness=stiffness,
restraint_set=restraint_set,
max_attempts=max_attempts,
use_gpu=use_gpu)
prot = protein.from_pdb_string(ret["min_pdb"])
if place_hydrogens_every_iteration:
pdb_string = clean_protein(prot, checks=True)
else:
pdb_string = ret["min_pdb"]
# Calculation of violations can cause CUDA errors for some JAX versions.
with jax.default_device(jax.local_devices(backend="cpu")[0]):
ret.update(get_violation_metrics(prot))
ret.update({
"num_exclusions": len(exclude_residues),
"iteration": iteration,
})
violations = ret["violations_per_residue"]
exclude_residues = exclude_residues.union(ret["residue_violations"])
logging.info("Iteration completed: Einit %.2f Efinal %.2f Time %.2f s "
"num residue violations %d num residue exclusions %d ",
ret["einit"], ret["efinal"], ret["opt_time"],
ret["num_residue_violations"], ret["num_exclusions"])
iteration += 1
return ret
alphafold/relax/amber_minimize_test.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for amber_minimize."""
import os
from absl.testing import absltest
from alphafold.common import protein
from alphafold.relax import amber_minimize
import numpy as np
# Internal import (7716).
_USE_GPU = False
def _load_test_protein(data_path):
pdb_path = os.path.join(absltest.get_default_test_srcdir(), data_path)
with open(pdb_path, 'r') as f:
return protein.from_pdb_string(f.read())
class AmberMinimizeTest(absltest.TestCase):
def test_multiple_disulfides_target(self):
prot = _load_test_protein(
'alphafold/relax/testdata/multiple_disulfides_target.pdb'
)
ret = amber_minimize.run_pipeline(prot, max_iterations=10, max_attempts=1,
stiffness=10., use_gpu=_USE_GPU)
self.assertIn('opt_time', ret)
self.assertIn('min_attempts', ret)
def test_raises_invalid_protein_assertion(self):
prot = _load_test_protein(
'alphafold/relax/testdata/multiple_disulfides_target.pdb'
)
prot.atom_mask[4, :] = 0
with self.assertRaisesRegex(
ValueError,
'Amber minimization can only be performed on proteins with well-defined'
' residues. This protein contains at least one residue with no atoms.'):
amber_minimize.run_pipeline(prot, max_iterations=10,
stiffness=1.,
max_attempts=1,
use_gpu=_USE_GPU)
def test_iterative_relax(self):
prot = _load_test_protein(
'alphafold/relax/testdata/with_violations.pdb'
)
violations = amber_minimize.get_violation_metrics(prot)
self.assertGreater(violations['num_residue_violations'], 0)
out = amber_minimize.run_pipeline(
prot=prot, max_outer_iterations=10, stiffness=10., use_gpu=_USE_GPU)
self.assertLess(out['efinal'], out['einit'])
self.assertEqual(0, out['num_residue_violations'])
def test_find_violations(self):
prot = _load_test_protein(
'alphafold/relax/testdata/multiple_disulfides_target.pdb'
)
viols, _ = amber_minimize.find_violations(prot)
expected_between_residues_connection_mask = np.zeros((191,), np.float32)
for residue in (42, 43, 59, 60, 135, 136):
expected_between_residues_connection_mask[residue] = 1.0
expected_clash_indices = np.array([
[8, 4],
[8, 5],
[13, 3],
[14, 1],
[14, 4],
[26, 4],
[26, 5],
[31, 8],
[31, 10],
[39, 0],
[39, 1],
[39, 2],
[39, 3],
[39, 4],
[42, 5],
[42, 6],
[42, 7],
[42, 8],
[47, 7],
[47, 8],
[47, 9],
[47, 10],
[64, 4],
[85, 5],
[102, 4],
[102, 5],
[109, 13],
[111, 5],
[118, 6],
[118, 7],
[118, 8],
[124, 4],
[124, 5],
[131, 5],
[139, 7],
[147, 4],
[152, 7]], dtype=np.int32)
expected_between_residues_clash_mask = np.zeros([191, 14])
expected_between_residues_clash_mask[expected_clash_indices[:, 0],
expected_clash_indices[:, 1]] += 1
expected_per_atom_violations = np.zeros([191, 14])
np.testing.assert_array_equal(
viols['between_residues']['connections_per_residue_violation_mask'],
expected_between_residues_connection_mask)
np.testing.assert_array_equal(
viols['between_residues']['clashes_per_atom_clash_mask'],
expected_between_residues_clash_mask)
np.testing.assert_array_equal(
viols['within_residues']['per_atom_violations'],
expected_per_atom_violations)
if __name__ == '__main__':
absltest.main()
alphafold/relax/cleanup.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Cleans up a PDB file using pdbfixer in preparation for OpenMM simulations.
fix_pdb uses a third-party tool. We also support fixing some additional edge
cases like removing chains of length one (see clean_structure).
"""
import io
import pdbfixer
from openmm import app
from openmm.app import element
def fix_pdb(pdbfile, alterations_info):
"""Apply pdbfixer to the contents of a PDB file; return a PDB string result.
1) Replaces nonstandard residues.
2) Removes heterogens (non protein residues) including water.
3) Adds missing residues and missing atoms within existing residues.
4) Adds hydrogens assuming pH=7.0.
5) KeepIds is currently true, so the fixer must keep the existing chain and
residue identifiers. This will fail for some files in wider PDB that have
invalid IDs.
Args:
pdbfile: Input PDB file handle.
alterations_info: A dict that will store details of changes made.
Returns:
A PDB string representing the fixed structure.
"""
fixer = pdbfixer.PDBFixer(pdbfile=pdbfile)
fixer.findNonstandardResidues()
alterations_info['nonstandard_residues'] = fixer.nonstandardResidues
fixer.replaceNonstandardResidues()
_remove_heterogens(fixer, alterations_info, keep_water=False)
fixer.findMissingResidues()
alterations_info['missing_residues'] = fixer.missingResidues
fixer.findMissingAtoms()
alterations_info['missing_heavy_atoms'] = fixer.missingAtoms
alterations_info['missing_terminals'] = fixer.missingTerminals
fixer.addMissingAtoms(seed=0)
fixer.addMissingHydrogens()
out_handle = io.StringIO()
app.PDBFile.writeFile(fixer.topology, fixer.positions, out_handle,
keepIds=True)
return out_handle.getvalue()
def clean_structure(pdb_structure, alterations_info):
"""Applies additional fixes to an OpenMM structure, to handle edge cases.
Args:
pdb_structure: An OpenMM structure to modify and fix.
alterations_info: A dict that will store details of changes made.
"""
_replace_met_se(pdb_structure, alterations_info)
_remove_chains_of_length_one(pdb_structure, alterations_info)
def _remove_heterogens(fixer, alterations_info, keep_water):
"""Removes the residues that Pdbfixer considers to be heterogens.
Args:
fixer: A Pdbfixer instance.
alterations_info: A dict that will store details of changes made.
keep_water: If True, water (HOH) is not considered to be a heterogen.
"""
initial_resnames = set()
for chain in fixer.topology.chains():
for residue in chain.residues():
initial_resnames.add(residue.name)
fixer.removeHeterogens(keepWater=keep_water)
final_resnames = set()
for chain in fixer.topology.chains():
for residue in chain.residues():
final_resnames.add(residue.name)
alterations_info['removed_heterogens'] = (
initial_resnames.difference(final_resnames))
def _replace_met_se(pdb_structure, alterations_info):
"""Replace the Se in any MET residues that were not marked as modified."""
modified_met_residues = []
for res in pdb_structure.iter_residues():
name = res.get_name_with_spaces().strip()
if name == 'MET':
s_atom = res.get_atom('SD')
if s_atom.element_symbol == 'Se':
s_atom.element_symbol = 'S'
s_atom.element = element.get_by_symbol('S')
modified_met_residues.append(s_atom.residue_number)
alterations_info['Se_in_MET'] = modified_met_residues
def _remove_chains_of_length_one(pdb_structure, alterations_info):
"""Removes chains that correspond to a single amino acid.
A single amino acid in a chain is both N and C terminus. There is no force
template for this case.
Args:
pdb_structure: An OpenMM pdb_structure to modify and fix.
alterations_info: A dict that will store details of changes made.
"""
removed_chains = {}
for model in pdb_structure.iter_models():
valid_chains = [c for c in model.iter_chains() if len(c) > 1]
invalid_chain_ids = [c.chain_id for c in model.iter_chains() if len(c) <= 1]
model.chains = valid_chains
for chain_id in invalid_chain_ids:
model.chains_by_id.pop(chain_id)
removed_chains[model.number] = invalid_chain_ids
alterations_info['removed_chains'] = removed_chains
alphafold/relax/cleanup_test.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for relax.cleanup."""
import io
from absl.testing import absltest
from alphafold.relax import cleanup
from openmm.app.internal import pdbstructure
def _pdb_to_structure(pdb_str):
handle = io.StringIO(pdb_str)
return pdbstructure.PdbStructure(handle)
def _lines_to_structure(pdb_lines):
return _pdb_to_structure('\n'.join(pdb_lines))
class CleanupTest(absltest.TestCase):
def test_missing_residues(self):
pdb_lines = ['SEQRES 1 C 3 CYS GLY LEU',
'ATOM 1 N CYS C 1 -12.262 20.115 60.959 1.00 '
'19.08 N',
'ATOM 2 CA CYS C 1 -11.065 20.934 60.773 1.00 '
'17.23 C',
'ATOM 3 C CYS C 1 -10.002 20.742 61.844 1.00 '
'15.38 C',
'ATOM 4 O CYS C 1 -10.284 20.225 62.929 1.00 '
'16.04 O',
'ATOM 5 N LEU C 3 -7.688 18.700 62.045 1.00 '
'14.75 N',
'ATOM 6 CA LEU C 3 -7.256 17.320 62.234 1.00 '
'16.81 C',
'ATOM 7 C LEU C 3 -6.380 16.864 61.070 1.00 '
'16.95 C',
'ATOM 8 O LEU C 3 -6.551 17.332 59.947 1.00 '
'16.97 O']
input_handle = io.StringIO('\n'.join(pdb_lines))
alterations = {}
result = cleanup.fix_pdb(input_handle, alterations)
structure = _pdb_to_structure(result)
residue_names = [r.get_name() for r in structure.iter_residues()]
self.assertCountEqual(residue_names, ['CYS', 'GLY', 'LEU'])
self.assertCountEqual(alterations['missing_residues'].values(), [['GLY']])
def test_missing_atoms(self):
pdb_lines = ['SEQRES 1 A 1 PRO',
'ATOM 1 CA PRO A 1 1.000 1.000 1.000 1.00 '
' 0.00 C']
input_handle = io.StringIO('\n'.join(pdb_lines))
alterations = {}
result = cleanup.fix_pdb(input_handle, alterations)
structure = _pdb_to_structure(result)
atom_names = [a.get_name() for a in structure.iter_atoms()]
self.assertCountEqual(atom_names, ['N', 'CD', 'HD2', 'HD3', 'CG', 'HG2',
'HG3', 'CB', 'HB2', 'HB3', 'CA', 'HA',
'C', 'O', 'H2', 'H3', 'OXT'])
missing_atoms_by_residue = list(alterations['missing_heavy_atoms'].values())
self.assertLen(missing_atoms_by_residue, 1)
atoms_added = [a.name for a in missing_atoms_by_residue[0]]
self.assertCountEqual(atoms_added, ['N', 'CD', 'CG', 'CB', 'C', 'O'])
missing_terminals_by_residue = alterations['missing_terminals']
self.assertLen(missing_terminals_by_residue, 1)
has_missing_terminal = [r.name for r in missing_terminals_by_residue.keys()]
self.assertCountEqual(has_missing_terminal, ['PRO'])
self.assertCountEqual([t for t in missing_terminals_by_residue.values()],
[['OXT']])
def test_remove_heterogens(self):
pdb_lines = ['SEQRES 1 A 1 GLY',
'ATOM 1 CA GLY A 1 0.000 0.000 0.000 1.00 '
' 0.00 C',
'ATOM 2 O HOH A 2 0.000 0.000 0.000 1.00 '
' 0.00 O']
input_handle = io.StringIO('\n'.join(pdb_lines))
alterations = {}
result = cleanup.fix_pdb(input_handle, alterations)
structure = _pdb_to_structure(result)
self.assertCountEqual([res.get_name() for res in structure.iter_residues()],
['GLY'])
self.assertEqual(alterations['removed_heterogens'], set(['HOH']))
def test_fix_nonstandard_residues(self):
pdb_lines = ['SEQRES 1 A 1 DAL',
'ATOM 1 CA DAL A 1 0.000 0.000 0.000 1.00 '
' 0.00 C']
input_handle = io.StringIO('\n'.join(pdb_lines))
alterations = {}
result = cleanup.fix_pdb(input_handle, alterations)
structure = _pdb_to_structure(result)
residue_names = [res.get_name() for res in structure.iter_residues()]
self.assertCountEqual(residue_names, ['ALA'])
self.assertLen(alterations['nonstandard_residues'], 1)
original_res, new_name = alterations['nonstandard_residues'][0]
self.assertEqual(original_res.id, '1')
self.assertEqual(new_name, 'ALA')
def test_replace_met_se(self):
pdb_lines = ['SEQRES 1 A 1 MET',
'ATOM 1 SD MET A 1 0.000 0.000 0.000 1.00 '
' 0.00 Se']
structure = _lines_to_structure(pdb_lines)
alterations = {}
cleanup._replace_met_se(structure, alterations)
sd = [a for a in structure.iter_atoms() if a.get_name() == 'SD']
self.assertLen(sd, 1)
self.assertEqual(sd[0].element_symbol, 'S')
self.assertCountEqual(alterations['Se_in_MET'], [sd[0].residue_number])
def test_remove_chains_of_length_one(self):
pdb_lines = ['SEQRES 1 A 1 GLY',
'ATOM 1 CA GLY A 1 0.000 0.000 0.000 1.00 '
' 0.00 C']
structure = _lines_to_structure(pdb_lines)
alterations = {}
cleanup._remove_chains_of_length_one(structure, alterations)
chains = list(structure.iter_chains())
self.assertEmpty(chains)
self.assertCountEqual(alterations['removed_chains'].values(), [['A']])
if __name__ == '__main__':
absltest.main()
alphafold/relax/relax.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Amber relaxation."""
from typing import Any, Dict, Sequence, Tuple
from alphafold.common import protein
from alphafold.relax import amber_minimize
from alphafold.relax import utils
import numpy as np
class AmberRelaxation(object):
"""Amber relaxation."""
def __init__(self,
*,
max_iterations: int,
tolerance: float,
stiffness: float,
exclude_residues: Sequence[int],
max_outer_iterations: int,
use_gpu: bool):
"""Initialize Amber Relaxer.
Args:
max_iterations: Maximum number of L-BFGS iterations. 0 means no max.
tolerance: kcal/mol, the energy tolerance of L-BFGS.
stiffness: kcal/mol A**2, spring constant of heavy atom restraining
potential.
exclude_residues: Residues to exclude from per-atom restraining.
Zero-indexed.
max_outer_iterations: Maximum number of violation-informed relax
iterations. A value of 1 will run the non-iterative procedure used in
CASP14. Use 20 so that >95% of the bad cases are relaxed. Relax finishes
as soon as there are no violations, hence in most cases this causes no
slowdown. In the worst case we do 20 outer iterations.
use_gpu: Whether to run on GPU.
"""
self._max_iterations = max_iterations
self._tolerance = tolerance
self._stiffness = stiffness
self._exclude_residues = exclude_residues
self._max_outer_iterations = max_outer_iterations
self._use_gpu = use_gpu
def process(self, *,
prot: protein.Protein
) -> Tuple[str, Dict[str, Any], Sequence[float]]:
"""Runs Amber relax on a prediction, adds hydrogens, returns PDB string."""
out = amber_minimize.run_pipeline(
prot=prot, max_iterations=self._max_iterations,
tolerance=self._tolerance, stiffness=self._stiffness,
exclude_residues=self._exclude_residues,
max_outer_iterations=self._max_outer_iterations,
use_gpu=self._use_gpu)
min_pos = out['pos']
start_pos = out['posinit']
rmsd = np.sqrt(np.sum((start_pos - min_pos)**2) / start_pos.shape[0])
debug_data = {
'initial_energy': out['einit'],
'final_energy': out['efinal'],
'attempts': out['min_attempts'],
'rmsd': rmsd
}
min_pdb = out['min_pdb']
min_pdb = utils.overwrite_b_factors(min_pdb, prot.b_factors)
utils.assert_equal_nonterminal_atom_types(
protein.from_pdb_string(min_pdb).atom_mask,
prot.atom_mask)
violations = out['structural_violations'][
'total_per_residue_violations_mask'].tolist()
return min_pdb, debug_data, violations
alphafold/relax/relax_test.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for relax."""
import os
from absl.testing import absltest
from alphafold.common import protein
from alphafold.relax import relax
import numpy as np
# Internal import (7716).
class RunAmberRelaxTest(absltest.TestCase):
def setUp(self):
super().setUp()
self.test_dir = os.path.join(
absltest.get_default_test_srcdir(),
'alphafold/relax/testdata/')
self.test_config = {
'max_iterations': 1,
'tolerance': 2.39,
'stiffness': 10.0,
'exclude_residues': [],
'max_outer_iterations': 1,
'use_gpu': False}
def test_process(self):
amber_relax = relax.AmberRelaxation(**self.test_config)
with open(os.path.join(self.test_dir, 'model_output.pdb')) as f:
test_prot = protein.from_pdb_string(f.read())
pdb_min, debug_info, num_violations = amber_relax.process(prot=test_prot)
self.assertCountEqual(debug_info.keys(),
set({'initial_energy', 'final_energy',
'attempts', 'rmsd'}))
self.assertLess(debug_info['final_energy'], debug_info['initial_energy'])
self.assertGreater(debug_info['rmsd'], 0)
prot_min = protein.from_pdb_string(pdb_min)
# Most protein properties should be unchanged.
np.testing.assert_almost_equal(test_prot.aatype, prot_min.aatype)
np.testing.assert_almost_equal(test_prot.residue_index,
prot_min.residue_index)
# Atom mask and bfactors identical except for terminal OXT of last residue.
np.testing.assert_almost_equal(test_prot.atom_mask[:-1, :],
prot_min.atom_mask[:-1, :])
np.testing.assert_almost_equal(test_prot.b_factors[:-1, :],
prot_min.b_factors[:-1, :])
np.testing.assert_almost_equal(test_prot.atom_mask[:, :-1],
prot_min.atom_mask[:, :-1])
np.testing.assert_almost_equal(test_prot.b_factors[:, :-1],
prot_min.b_factors[:, :-1])
# There are no residues with violations.
np.testing.assert_equal(num_violations, np.zeros_like(num_violations))
def test_unresolved_violations(self):
amber_relax = relax.AmberRelaxation(**self.test_config)
with open(os.path.join(self.test_dir,
'with_violations_casp14.pdb')) as f:
test_prot = protein.from_pdb_string(f.read())
_, _, num_violations = amber_relax.process(prot=test_prot)
exp_num_violations = np.array(
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 1, 1, 1, 1, 1, 1,
1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0,
0, 0, 0, 0])
# Check no violations were added. Can't check exactly due to stochasticity.
self.assertTrue(np.all(np.array(num_violations) <= exp_num_violations))
if __name__ == '__main__':
absltest.main()
alphafold/relax/testdata/model_output.pdb 0 → 100644
View file @ eb93322b
ATOM 1 C MET A 1 1.921 -46.152 7.786 1.00 4.39 C
ATOM 2 CA MET A 1 1.631 -46.829 9.131 1.00 4.39 C
ATOM 3 CB MET A 1 2.759 -47.768 9.578 1.00 4.39 C
ATOM 4 CE MET A 1 3.466 -49.770 13.198 1.00 4.39 C
ATOM 5 CG MET A 1 2.581 -48.221 11.034 1.00 4.39 C
ATOM 6 H MET A 1 0.234 -48.249 8.549 1.00 4.39 H
ATOM 7 H2 MET A 1 -0.424 -46.789 8.952 1.00 4.39 H
ATOM 8 H3 MET A 1 0.111 -47.796 10.118 1.00 4.39 H
ATOM 9 HA MET A 1 1.628 -46.009 9.849 1.00 4.39 H
ATOM 10 HB2 MET A 1 3.701 -47.225 9.500 1.00 4.39 H
ATOM 11 HB3 MET A 1 2.807 -48.640 8.926 1.00 4.39 H
ATOM 12 HE1 MET A 1 2.747 -50.537 12.910 1.00 4.39 H
ATOM 13 HE2 MET A 1 4.296 -50.241 13.725 1.00 4.39 H
ATOM 14 HE3 MET A 1 2.988 -49.052 13.864 1.00 4.39 H
ATOM 15 HG2 MET A 1 1.791 -48.971 11.083 1.00 4.39 H
ATOM 16 HG3 MET A 1 2.295 -47.368 11.650 1.00 4.39 H
ATOM 17 N MET A 1 0.291 -47.464 9.182 1.00 4.39 N
ATOM 18 O MET A 1 2.091 -44.945 7.799 1.00 4.39 O
ATOM 19 SD MET A 1 4.096 -48.921 11.725 1.00 4.39 S
ATOM 20 C LYS A 2 1.366 -45.033 4.898 1.00 2.92 C
ATOM 21 CA LYS A 2 2.235 -46.242 5.308 1.00 2.92 C
ATOM 22 CB LYS A 2 2.206 -47.314 4.196 1.00 2.92 C
ATOM 23 CD LYS A 2 3.331 -49.342 3.134 1.00 2.92 C
ATOM 24 CE LYS A 2 4.434 -50.403 3.293 1.00 2.92 C
ATOM 25 CG LYS A 2 3.294 -48.395 4.349 1.00 2.92 C
ATOM 26 H LYS A 2 1.832 -47.853 6.656 1.00 2.92 H
ATOM 27 HA LYS A 2 3.248 -45.841 5.355 1.00 2.92 H
ATOM 28 HB2 LYS A 2 1.223 -47.785 4.167 1.00 2.92 H
ATOM 29 HB3 LYS A 2 2.363 -46.812 3.241 1.00 2.92 H
ATOM 30 HD2 LYS A 2 3.524 -48.754 2.237 1.00 2.92 H
ATOM 31 HD3 LYS A 2 2.364 -49.833 3.031 1.00 2.92 H
ATOM 32 HE2 LYS A 2 5.383 -49.891 3.455 1.00 2.92 H
ATOM 33 HE3 LYS A 2 4.225 -51.000 4.180 1.00 2.92 H
ATOM 34 HG2 LYS A 2 3.102 -48.977 5.250 1.00 2.92 H
ATOM 35 HG3 LYS A 2 4.264 -47.909 4.446 1.00 2.92 H
ATOM 36 HZ1 LYS A 2 4.763 -50.747 1.274 1.00 2.92 H
ATOM 37 HZ2 LYS A 2 3.681 -51.785 1.931 1.00 2.92 H
ATOM 38 HZ3 LYS A 2 5.280 -51.965 2.224 1.00 2.92 H
ATOM 39 N LYS A 2 1.907 -46.846 6.629 1.00 2.92 N
ATOM 40 NZ LYS A 2 4.542 -51.286 2.100 1.00 2.92 N
ATOM 41 O LYS A 2 1.882 -44.093 4.312 1.00 2.92 O
ATOM 42 C PHE A 3 -0.511 -42.597 5.624 1.00 4.39 C
ATOM 43 CA PHE A 3 -0.853 -43.933 4.929 1.00 4.39 C
ATOM 44 CB PHE A 3 -2.271 -44.408 5.285 1.00 4.39 C
ATOM 45 CD1 PHE A 3 -3.760 -43.542 3.432 1.00 4.39 C
ATOM 46 CD2 PHE A 3 -4.050 -42.638 5.675 1.00 4.39 C
ATOM 47 CE1 PHE A 3 -4.797 -42.715 2.965 1.00 4.39 C
ATOM 48 CE2 PHE A 3 -5.091 -41.818 5.207 1.00 4.39 C
ATOM 49 CG PHE A 3 -3.382 -43.505 4.788 1.00 4.39 C
ATOM 50 CZ PHE A 3 -5.463 -41.853 3.853 1.00 4.39 C
ATOM 51 H PHE A 3 -0.311 -45.868 5.655 1.00 4.39 H
ATOM 52 HA PHE A 3 -0.817 -43.746 3.856 1.00 4.39 H
ATOM 53 HB2 PHE A 3 -2.353 -44.512 6.367 1.00 4.39 H
ATOM 54 HB3 PHE A 3 -2.432 -45.393 4.848 1.00 4.39 H
ATOM 55 HD1 PHE A 3 -3.255 -44.198 2.739 1.00 4.39 H
ATOM 56 HD2 PHE A 3 -3.768 -42.590 6.716 1.00 4.39 H
ATOM 57 HE1 PHE A 3 -5.083 -42.735 1.923 1.00 4.39 H
ATOM 58 HE2 PHE A 3 -5.604 -41.151 5.885 1.00 4.39 H
ATOM 59 HZ PHE A 3 -6.257 -41.215 3.493 1.00 4.39 H
ATOM 60 N PHE A 3 0.079 -45.027 5.253 1.00 4.39 N
ATOM 61 O PHE A 3 -0.633 -41.541 5.014 1.00 4.39 O
ATOM 62 C LEU A 4 1.598 -40.732 7.042 1.00 4.39 C
ATOM 63 CA LEU A 4 0.367 -41.437 7.633 1.00 4.39 C
ATOM 64 CB LEU A 4 0.628 -41.823 9.104 1.00 4.39 C
ATOM 65 CD1 LEU A 4 -0.319 -42.778 11.228 1.00 4.39 C
ATOM 66 CD2 LEU A 4 -1.300 -40.694 10.309 1.00 4.39 C
ATOM 67 CG LEU A 4 -0.650 -42.027 9.937 1.00 4.39 C
ATOM 68 H LEU A 4 0.163 -43.538 7.292 1.00 4.39 H
ATOM 69 HA LEU A 4 -0.445 -40.712 7.588 1.00 4.39 H
ATOM 70 HB2 LEU A 4 1.213 -41.034 9.576 1.00 4.39 H
ATOM 71 HB3 LEU A 4 1.235 -42.728 9.127 1.00 4.39 H
ATOM 72 HD11 LEU A 4 0.380 -42.191 11.824 1.00 4.39 H
ATOM 73 HD12 LEU A 4 0.127 -43.747 11.002 1.00 4.39 H
ATOM 74 HD13 LEU A 4 -1.230 -42.927 11.808 1.00 4.39 H
ATOM 75 HD21 LEU A 4 -0.606 -40.080 10.883 1.00 4.39 H
ATOM 76 HD22 LEU A 4 -2.193 -40.869 10.909 1.00 4.39 H
ATOM 77 HD23 LEU A 4 -1.593 -40.147 9.413 1.00 4.39 H
ATOM 78 HG LEU A 4 -1.359 -42.630 9.370 1.00 4.39 H
ATOM 79 N LEU A 4 -0.012 -42.638 6.869 1.00 4.39 N
ATOM 80 O LEU A 4 1.655 -39.508 7.028 1.00 4.39 O
ATOM 81 C VAL A 5 3.372 -40.190 4.573 1.00 4.39 C
ATOM 82 CA VAL A 5 3.752 -40.956 5.845 1.00 4.39 C
ATOM 83 CB VAL A 5 4.757 -42.083 5.528 1.00 4.39 C
ATOM 84 CG1 VAL A 5 6.019 -41.568 4.827 1.00 4.39 C
ATOM 85 CG2 VAL A 5 5.199 -42.807 6.810 1.00 4.39 C
ATOM 86 H VAL A 5 2.440 -42.503 6.548 1.00 4.39 H
ATOM 87 HA VAL A 5 4.234 -40.242 6.512 1.00 4.39 H
ATOM 88 HB VAL A 5 4.279 -42.813 4.875 1.00 4.39 H
ATOM 89 HG11 VAL A 5 6.494 -40.795 5.431 1.00 4.39 H
ATOM 90 HG12 VAL A 5 5.770 -41.145 3.853 1.00 4.39 H
ATOM 91 HG13 VAL A 5 6.725 -42.383 4.670 1.00 4.39 H
ATOM 92 HG21 VAL A 5 4.347 -43.283 7.297 1.00 4.39 H
ATOM 93 HG22 VAL A 5 5.933 -43.575 6.568 1.00 4.39 H
ATOM 94 HG23 VAL A 5 5.651 -42.093 7.498 1.00 4.39 H
ATOM 95 N VAL A 5 2.554 -41.501 6.509 1.00 4.39 N
ATOM 96 O VAL A 5 3.937 -39.138 4.297 1.00 4.39 O
TER 96 VAL A 5
END
alphafold/relax/testdata/multiple_disulfides_target.pdb 0 → 100644
View file @ eb93322b
MODEL 0
ATOM 1 N MET A 1 19.164 -28.457 26.130 1.00 0.00 N
ATOM 2 CA MET A 1 19.746 -27.299 25.456 1.00 0.00 C
ATOM 3 C MET A 1 19.080 -26.008 25.921 1.00 0.00 C
ATOM 4 CB MET A 1 19.615 -27.438 23.938 1.00 0.00 C
ATOM 5 O MET A 1 17.853 -25.899 25.913 1.00 0.00 O
ATOM 6 CG MET A 1 19.873 -28.846 23.427 1.00 0.00 C
ATOM 7 SD MET A 1 21.636 -29.126 23.002 1.00 0.00 S
ATOM 8 CE MET A 1 22.302 -27.462 23.284 1.00 0.00 C
ATOM 9 N ALA A 2 19.679 -25.354 27.019 1.00 0.00 N
ATOM 10 CA ALA A 2 19.241 -24.061 27.539 1.00 0.00 C
ATOM 11 C ALA A 2 18.629 -23.204 26.434 1.00 0.00 C
ATOM 12 CB ALA A 2 20.410 -23.326 28.192 1.00 0.00 C
ATOM 13 O ALA A 2 19.158 -23.145 25.322 1.00 0.00 O
ATOM 14 N HIS A 3 17.369 -23.382 26.161 1.00 0.00 N
ATOM 15 CA HIS A 3 16.748 -22.427 25.250 1.00 0.00 C
ATOM 16 C HIS A 3 17.419 -21.061 25.342 1.00 0.00 C
ATOM 17 CB HIS A 3 15.252 -22.299 25.547 1.00 0.00 C
ATOM 18 O HIS A 3 17.896 -20.669 26.409 1.00 0.00 O
ATOM 19 CG HIS A 3 14.464 -23.520 25.196 1.00 0.00 C
ATOM 20 CD2 HIS A 3 13.848 -24.436 25.979 1.00 0.00 C
ATOM 21 ND1 HIS A 3 14.242 -23.914 23.894 1.00 0.00 N
ATOM 22 CE1 HIS A 3 13.520 -25.022 23.892 1.00 0.00 C
ATOM 23 NE2 HIS A 3 13.268 -25.360 25.145 1.00 0.00 N
ATOM 24 N GLU A 4 18.306 -20.798 24.429 1.00 0.00 N
ATOM 25 CA GLU A 4 18.907 -19.505 24.115 1.00 0.00 C
ATOM 26 C GLU A 4 18.392 -18.415 25.050 1.00 0.00 C
ATOM 27 CB GLU A 4 18.631 -19.123 22.659 1.00 0.00 C
ATOM 28 O GLU A 4 17.240 -18.458 25.486 1.00 0.00 O
ATOM 29 CG GLU A 4 19.253 -20.072 21.645 1.00 0.00 C
ATOM 30 CD GLU A 4 20.767 -19.956 21.564 1.00 0.00 C
ATOM 31 OE1 GLU A 4 21.330 -18.981 22.111 1.00 0.00 O
ATOM 32 OE2 GLU A 4 21.394 -20.846 20.948 1.00 0.00 O
ATOM 33 N GLU A 5 19.093 -18.090 26.026 1.00 0.00 N
ATOM 34 CA GLU A 5 19.080 -16.885 26.849 1.00 0.00 C
ATOM 35 C GLU A 5 17.938 -15.956 26.449 1.00 0.00 C
ATOM 36 CB GLU A 5 20.418 -16.148 26.746 1.00 0.00 C
ATOM 37 O GLU A 5 17.774 -15.636 25.269 1.00 0.00 O
ATOM 38 CG GLU A 5 21.604 -16.952 27.257 1.00 0.00 C
ATOM 39 CD GLU A 5 21.641 -17.070 28.772 1.00 0.00 C
ATOM 40 OE1 GLU A 5 20.899 -16.330 29.457 1.00 0.00 O
ATOM 41 OE2 GLU A 5 22.419 -17.909 29.279 1.00 0.00 O
ATOM 42 N ASP A 6 16.721 -16.161 26.857 1.00 0.00 N
ATOM 43 CA ASP A 6 15.629 -15.196 26.948 1.00 0.00 C
ATOM 44 C ASP A 6 16.107 -13.791 26.591 1.00 0.00 C
ATOM 45 CB ASP A 6 15.022 -15.204 28.353 1.00 0.00 C
ATOM 46 O ASP A 6 17.144 -13.339 27.079 1.00 0.00 O
ATOM 47 CG ASP A 6 14.317 -16.507 28.687 1.00 0.00 C
ATOM 48 OD1 ASP A 6 14.123 -16.805 29.885 1.00 0.00 O
ATOM 49 OD2 ASP A 6 13.956 -17.243 27.744 1.00 0.00 O
ATOM 50 N GLY A 7 16.251 -13.433 25.339 1.00 0.00 N
ATOM 51 CA GLY A 7 16.311 -11.996 25.123 1.00 0.00 C
ATOM 52 C GLY A 7 15.833 -11.192 26.317 1.00 0.00 C
ATOM 53 O GLY A 7 15.023 -11.674 27.112 1.00 0.00 O
ATOM 54 N VAL A 8 16.762 -10.664 27.143 1.00 0.00 N
ATOM 55 CA VAL A 8 16.521 -9.756 28.260 1.00 0.00 C
ATOM 56 C VAL A 8 15.307 -8.880 27.960 1.00 0.00 C
ATOM 57 CB VAL A 8 17.755 -8.875 28.552 1.00 0.00 C
ATOM 58 O VAL A 8 15.173 -8.351 26.854 1.00 0.00 O
ATOM 59 CG1 VAL A 8 17.461 -7.891 29.683 1.00 0.00 C
ATOM 60 CG2 VAL A 8 18.962 -9.745 28.898 1.00 0.00 C
ATOM 61 N CYS A 9 14.157 -9.255 28.398 1.00 0.00 N
ATOM 62 CA CYS A 9 13.010 -8.353 28.403 1.00 0.00 C
ATOM 63 C CYS A 9 13.310 -7.095 29.209 1.00 0.00 C
ATOM 64 CB CYS A 9 11.779 -9.055 28.975 1.00 0.00 C
ATOM 65 O CYS A 9 14.058 -7.142 30.187 1.00 0.00 O
ATOM 66 SG CYS A 9 11.197 -10.439 27.970 1.00 0.00 S
ATOM 67 N ASN A 10 13.304 -5.993 28.589 1.00 0.00 N
ATOM 68 CA ASN A 10 13.371 -4.703 29.267 1.00 0.00 C
ATOM 69 C ASN A 10 12.018 -3.997 29.264 1.00 0.00 C
ATOM 70 CB ASN A 10 14.436 -3.812 28.624 1.00 0.00 C
ATOM 71 O ASN A 10 11.047 -4.510 28.706 1.00 0.00 O
ATOM 72 CG ASN A 10 14.149 -3.521 27.164 1.00 0.00 C
ATOM 73 ND2 ASN A 10 15.189 -3.547 26.338 1.00 0.00 N
ATOM 74 OD1 ASN A 10 13.003 -3.275 26.781 1.00 0.00 O
ATOM 75 N SER A 11 11.830 -2.986 30.142 1.00 0.00 N
ATOM 76 CA SER A 11 10.597 -2.233 30.343 1.00 0.00 C
ATOM 77 C SER A 11 10.027 -1.741 29.017 1.00 0.00 C
ATOM 78 CB SER A 11 10.840 -1.044 31.274 1.00 0.00 C
ATOM 79 O SER A 11 8.847 -1.392 28.933 1.00 0.00 O
ATOM 80 OG SER A 11 11.841 -0.190 30.748 1.00 0.00 O
ATOM 81 N ASN A 12 10.789 -1.874 27.933 1.00 0.00 N
ATOM 82 CA ASN A 12 10.334 -1.422 26.622 1.00 0.00 C
ATOM 83 C ASN A 12 9.775 -2.576 25.795 1.00 0.00 C
ATOM 84 CB ASN A 12 11.472 -0.730 25.868 1.00 0.00 C
ATOM 85 O ASN A 12 9.262 -2.365 24.694 1.00 0.00 O
ATOM 86 CG ASN A 12 11.875 0.587 26.501 1.00 0.00 C
ATOM 87 ND2 ASN A 12 13.170 0.882 26.482 1.00 0.00 N
ATOM 88 OD1 ASN A 12 11.031 1.333 27.004 1.00 0.00 O
ATOM 89 N ALA A 13 10.045 -3.775 26.303 1.00 0.00 N
ATOM 90 CA ALA A 13 9.523 -4.930 25.578 1.00 0.00 C
ATOM 91 C ALA A 13 8.001 -4.994 25.671 1.00 0.00 C
ATOM 92 CB ALA A 13 10.140 -6.219 26.115 1.00 0.00 C
ATOM 93 O ALA A 13 7.423 -4.684 26.715 1.00 0.00 O
ATOM 94 N PRO A 14 7.310 -5.193 24.591 1.00 0.00 N
ATOM 95 CA PRO A 14 5.846 -5.238 24.577 1.00 0.00 C
ATOM 96 C PRO A 14 5.280 -6.316 25.499 1.00 0.00 C
ATOM 97 CB PRO A 14 5.517 -5.544 23.113 1.00 0.00 C
ATOM 98 O PRO A 14 4.127 -6.222 25.929 1.00 0.00 O
ATOM 99 CG PRO A 14 6.757 -6.177 22.568 1.00 0.00 C
ATOM 100 CD PRO A 14 7.941 -5.617 23.303 1.00 0.00 C
ATOM 101 N CYS A 15 6.076 -7.229 25.793 1.00 0.00 N
ATOM 102 CA CYS A 15 5.597 -8.339 26.610 1.00 0.00 C
ATOM 103 C CYS A 15 6.142 -8.245 28.030 1.00 0.00 C
ATOM 104 CB CYS A 15 5.999 -9.676 25.987 1.00 0.00 C
ATOM 105 O CYS A 15 6.205 -9.249 28.743 1.00 0.00 O
ATOM 106 SG CYS A 15 7.766 -9.813 25.636 1.00 0.00 S
ATOM 107 N TYR A 16 6.510 -6.994 28.366 1.00 0.00 N
ATOM 108 CA TYR A 16 7.076 -6.735 29.685 1.00 0.00 C
ATOM 109 C TYR A 16 5.978 -6.589 30.731 1.00 0.00 C
ATOM 110 CB TYR A 16 7.944 -5.473 29.659 1.00 0.00 C
ATOM 111 O TYR A 16 5.053 -5.791 30.563 1.00 0.00 O
ATOM 112 CG TYR A 16 8.545 -5.122 30.998 1.00 0.00 C
ATOM 113 CD1 TYR A 16 8.126 -3.993 31.698 1.00 0.00 C
ATOM 114 CD2 TYR A 16 9.534 -5.918 31.566 1.00 0.00 C
ATOM 115 CE1 TYR A 16 8.678 -3.665 32.932 1.00 0.00 C
ATOM 116 CE2 TYR A 16 10.093 -5.600 32.799 1.00 0.00 C
ATOM 117 OH TYR A 16 10.210 -4.153 34.695 1.00 0.00 O
ATOM 118 CZ TYR A 16 9.660 -4.473 33.474 1.00 0.00 C
ATOM 119 N HIS A 17 5.834 -7.548 31.703 1.00 0.00 N
ATOM 120 CA HIS A 17 4.846 -7.504 32.775 1.00 0.00 C
ATOM 121 C HIS A 17 5.518 -7.493 34.143 1.00 0.00 C
ATOM 122 CB HIS A 17 3.888 -8.692 32.669 1.00 0.00 C
ATOM 123 O HIS A 17 6.482 -8.228 34.372 1.00 0.00 O
ATOM 124 CG HIS A 17 2.782 -8.661 33.675 1.00 0.00 C
ATOM 125 CD2 HIS A 17 2.548 -9.432 34.764 1.00 0.00 C
ATOM 126 ND1 HIS A 17 1.748 -7.752 33.617 1.00 0.00 N
ATOM 127 CE1 HIS A 17 0.924 -7.965 34.630 1.00 0.00 C
ATOM 128 NE2 HIS A 17 1.387 -8.979 35.341 1.00 0.00 N
ATOM 129 N CYS A 18 5.067 -6.579 34.995 1.00 0.00 N
ATOM 130 CA CYS A 18 5.599 -6.487 36.350 1.00 0.00 C
ATOM 131 C CYS A 18 4.501 -6.711 37.383 1.00 0.00 C
ATOM 132 CB CYS A 18 6.255 -5.126 36.577 1.00 0.00 C
ATOM 133 O CYS A 18 3.325 -6.465 37.109 1.00 0.00 O
ATOM 134 SG CYS A 18 7.757 -4.870 35.607 1.00 0.00 S
ATOM 135 N ASP A 19 4.791 -7.344 38.476 1.00 0.00 N
ATOM 136 CA ASP A 19 3.829 -7.460 39.568 1.00 0.00 C
ATOM 137 C ASP A 19 3.430 -6.084 40.096 1.00 0.00 C
ATOM 138 CB ASP A 19 4.403 -8.313 40.701 1.00 0.00 C
ATOM 139 O ASP A 19 3.960 -5.064 39.651 1.00 0.00 O
ATOM 140 CG ASP A 19 5.572 -7.650 41.408 1.00 0.00 C
ATOM 141 OD1 ASP A 19 6.325 -8.345 42.124 1.00 0.00 O
ATOM 142 OD2 ASP A 19 5.741 -6.422 41.250 1.00 0.00 O
ATOM 143 N ALA A 20 2.383 -5.908 40.933 1.00 0.00 N
ATOM 144 CA ALA A 20 1.776 -4.676 41.429 1.00 0.00 C
ATOM 145 C ALA A 20 2.806 -3.807 42.144 1.00 0.00 C
ATOM 146 CB ALA A 20 0.612 -4.995 42.363 1.00 0.00 C
ATOM 147 O ALA A 20 2.714 -2.577 42.119 1.00 0.00 O
ATOM 148 N ASN A 21 3.841 -4.457 42.638 1.00 0.00 N
ATOM 149 CA ASN A 21 4.863 -3.719 43.373 1.00 0.00 C
ATOM 150 C ASN A 21 6.048 -3.362 42.480 1.00 0.00 C
ATOM 151 CB ASN A 21 5.335 -4.521 44.588 1.00 0.00 C
ATOM 152 O ASN A 21 6.980 -2.686 42.919 1.00 0.00 O
ATOM 153 CG ASN A 21 4.246 -4.704 45.626 1.00 0.00 C
ATOM 154 ND2 ASN A 21 4.183 -5.892 46.216 1.00 0.00 N
ATOM 155 OD1 ASN A 21 3.467 -3.786 45.895 1.00 0.00 O
ATOM 156 N GLY A 22 5.989 -3.893 41.230 1.00 0.00 N
ATOM 157 CA GLY A 22 7.093 -3.614 40.325 1.00 0.00 C
ATOM 158 C GLY A 22 8.376 -4.324 40.712 1.00 0.00 C
ATOM 159 O GLY A 22 9.456 -3.972 40.234 1.00 0.00 O
ATOM 160 N GLU A 23 8.305 -5.221 41.664 1.00 0.00 N
ATOM 161 CA GLU A 23 9.501 -5.877 42.183 1.00 0.00 C
ATOM 162 C GLU A 23 9.861 -7.105 41.352 1.00 0.00 C
ATOM 163 CB GLU A 23 9.306 -6.272 43.649 1.00 0.00 C
ATOM 164 O GLU A 23 11.038 -7.361 41.089 1.00 0.00 O
ATOM 165 CG GLU A 23 9.200 -5.085 44.596 1.00 0.00 C
ATOM 166 CD GLU A 23 9.074 -5.493 46.055 1.00 0.00 C
ATOM 167 OE1 GLU A 23 9.075 -6.710 46.348 1.00 0.00 O
ATOM 168 OE2 GLU A 23 8.972 -4.587 46.913 1.00 0.00 O
ATOM 169 N ASN A 24 8.853 -7.853 40.844 1.00 0.00 N
ATOM 170 CA ASN A 24 9.050 -9.077 40.075 1.00 0.00 C
ATOM 171 C ASN A 24 8.522 -8.936 38.651 1.00 0.00 C
ATOM 172 CB ASN A 24 8.381 -10.263 40.774 1.00 0.00 C
ATOM 173 O ASN A 24 7.317 -9.045 38.417 1.00 0.00 O
ATOM 174 CG ASN A 24 8.973 -10.546 42.140 1.00 0.00 C
ATOM 175 ND2 ASN A 24 8.125 -10.569 43.162 1.00 0.00 N
ATOM 176 OD1 ASN A 24 10.184 -10.741 42.277 1.00 0.00 O
ATOM 177 N CYS A 25 9.371 -8.554 37.764 1.00 0.00 N
ATOM 178 CA CYS A 25 8.978 -8.390 36.369 1.00 0.00 C
ATOM 179 C CYS A 25 9.448 -9.572 35.529 1.00 0.00 C
ATOM 180 CB CYS A 25 9.548 -7.091 35.800 1.00 0.00 C
ATOM 181 O CYS A 25 10.486 -10.171 35.816 1.00 0.00 O
ATOM 182 SG CYS A 25 8.933 -5.605 36.623 1.00 0.00 S
ATOM 183 N SER A 26 8.561 -10.102 34.701 1.00 0.00 N
ATOM 184 CA SER A 26 8.921 -11.145 33.746 1.00 0.00 C
ATOM 185 C SER A 26 8.422 -10.808 32.345 1.00 0.00 C
ATOM 186 CB SER A 26 8.353 -12.495 34.187 1.00 0.00 C
ATOM 187 O SER A 26 7.563 -9.940 32.178 1.00 0.00 O
ATOM 188 OG SER A 26 6.936 -12.470 34.186 1.00 0.00 O
ATOM 189 N CYS A 27 9.208 -11.265 31.277 1.00 0.00 N
ATOM 190 CA CYS A 27 8.779 -11.211 29.884 1.00 0.00 C
ATOM 191 C CYS A 27 7.948 -12.436 29.521 1.00 0.00 C
ATOM 192 CB CYS A 27 9.988 -11.110 28.954 1.00 0.00 C
ATOM 193 O CYS A 27 8.470 -13.551 29.464 1.00 0.00 O
ATOM 194 SG CYS A 27 10.970 -9.614 29.197 1.00 0.00 S
ATOM 195 N ASN A 28 6.768 -12.360 29.728 1.00 0.00 N
ATOM 196 CA ASN A 28 5.905 -13.476 29.355 1.00 0.00 C
ATOM 197 C ASN A 28 5.123 -13.178 28.079 1.00 0.00 C
ATOM 198 CB ASN A 28 4.946 -13.817 30.498 1.00 0.00 C
ATOM 199 O ASN A 28 4.074 -12.532 28.125 1.00 0.00 O
ATOM 200 CG ASN A 28 4.239 -15.142 30.291 1.00 0.00 C
ATOM 201 ND2 ASN A 28 3.472 -15.568 31.288 1.00 0.00 N
ATOM 202 OD1 ASN A 28 4.381 -15.779 29.243 1.00 0.00 O
ATOM 203 N CYS A 29 5.741 -13.488 26.787 1.00 0.00 N
ATOM 204 CA CYS A 29 5.086 -13.282 25.500 1.00 0.00 C
ATOM 205 C CYS A 29 3.880 -14.201 25.348 1.00 0.00 C
ATOM 206 CB CYS A 29 6.070 -13.522 24.355 1.00 0.00 C
ATOM 207 O CYS A 29 3.011 -13.958 24.510 1.00 0.00 O
ATOM 208 SG CYS A 29 7.446 -12.353 24.319 1.00 0.00 S
ATOM 209 N GLU A 30 3.849 -15.077 26.140 1.00 0.00 N
ATOM 210 CA GLU A 30 2.725 -16.005 26.063 1.00 0.00 C
ATOM 211 C GLU A 30 1.452 -15.379 26.627 1.00 0.00 C
ATOM 212 CB GLU A 30 3.047 -17.303 26.808 1.00 0.00 C
ATOM 213 O GLU A 30 0.344 -15.770 26.255 1.00 0.00 O
ATOM 214 CG GLU A 30 4.161 -18.119 26.169 1.00 0.00 C
ATOM 215 CD GLU A 30 4.469 -19.405 26.919 1.00 0.00 C
ATOM 216 OE1 GLU A 30 3.822 -19.672 27.957 1.00 0.00 O
ATOM 217 OE2 GLU A 30 5.366 -20.150 26.466 1.00 0.00 O
ATOM 218 N LEU A 31 1.743 -14.305 27.387 1.00 0.00 N
ATOM 219 CA LEU A 31 0.622 -13.672 28.074 1.00 0.00 C
ATOM 220 C LEU A 31 0.044 -12.536 27.237 1.00 0.00 C
ATOM 221 CB LEU A 31 1.061 -13.142 29.441 1.00 0.00 C
ATOM 222 O LEU A 31 -0.996 -11.971 27.584 1.00 0.00 O
ATOM 223 CG LEU A 31 1.437 -14.194 30.487 1.00 0.00 C
ATOM 224 CD1 LEU A 31 1.920 -13.520 31.766 1.00 0.00 C
ATOM 225 CD2 LEU A 31 0.252 -15.110 30.774 1.00 0.00 C
ATOM 226 N PHE A 32 0.769 -12.166 26.008 1.00 0.00 N
ATOM 227 CA PHE A 32 0.157 -11.063 25.278 1.00 0.00 C
ATOM 228 C PHE A 32 -1.020 -11.553 24.443 1.00 0.00 C
ATOM 229 CB PHE A 32 1.188 -10.374 24.378 1.00 0.00 C
ATOM 230 O PHE A 32 -0.898 -12.531 23.702 1.00 0.00 O
ATOM 231 CG PHE A 32 2.115 -9.447 25.117 1.00 0.00 C
ATOM 232 CD1 PHE A 32 3.383 -9.869 25.499 1.00 0.00 C
ATOM 233 CD2 PHE A 32 1.719 -8.153 25.429 1.00 0.00 C
ATOM 234 CE1 PHE A 32 4.243 -9.014 26.183 1.00 0.00 C
ATOM 235 CE2 PHE A 32 2.574 -7.293 26.112 1.00 0.00 C
ATOM 236 CZ PHE A 32 3.835 -7.725 26.489 1.00 0.00 C
ATOM 237 N ASP A 33 -2.070 -11.361 25.097 1.00 0.00 N
ATOM 238 CA ASP A 33 -3.364 -11.602 24.466 1.00 0.00 C
ATOM 239 C ASP A 33 -3.423 -10.975 23.075 1.00 0.00 C
ATOM 240 CB ASP A 33 -4.496 -11.055 25.339 1.00 0.00 C
ATOM 241 O ASP A 33 -3.225 -9.767 22.924 1.00 0.00 O
ATOM 242 CG ASP A 33 -5.861 -11.590 24.943 1.00 0.00 C
ATOM 243 OD1 ASP A 33 -6.769 -11.638 25.800 1.00 0.00 O
ATOM 244 OD2 ASP A 33 -6.029 -11.969 23.764 1.00 0.00 O
ATOM 245 N CYS A 34 -3.021 -11.756 22.063 1.00 0.00 N
ATOM 246 CA CYS A 34 -3.371 -11.337 20.711 1.00 0.00 C
ATOM 247 C CYS A 34 -4.691 -10.576 20.700 1.00 0.00 C
ATOM 248 CB CYS A 34 -3.461 -12.547 19.781 1.00 0.00 C
ATOM 249 O CYS A 34 -4.986 -9.851 19.748 1.00 0.00 O
ATOM 250 SG CYS A 34 -1.909 -13.455 19.615 1.00 0.00 S
ATOM 251 N GLU A 35 -5.284 -10.672 21.987 1.00 0.00 N
ATOM 252 CA GLU A 35 -6.617 -10.086 22.085 1.00 0.00 C
ATOM 253 C GLU A 35 -6.556 -8.667 22.644 1.00 0.00 C
ATOM 254 CB GLU A 35 -7.525 -10.956 22.958 1.00 0.00 C
ATOM 255 O GLU A 35 -7.592 -8.032 22.853 1.00 0.00 O
ATOM 256 CG GLU A 35 -7.790 -12.339 22.381 1.00 0.00 C
ATOM 257 CD GLU A 35 -8.779 -13.152 23.202 1.00 0.00 C
ATOM 258 OE1 GLU A 35 -9.290 -12.636 24.222 1.00 0.00 O
ATOM 259 OE2 GLU A 35 -9.046 -14.314 22.821 1.00 0.00 O
ATOM 260 N ALA A 36 -5.315 -8.202 22.860 1.00 0.00 N
ATOM 261 CA ALA A 36 -5.282 -6.884 23.489 1.00 0.00 C
ATOM 262 C ALA A 36 -5.714 -5.797 22.509 1.00 0.00 C
ATOM 263 CB ALA A 36 -3.884 -6.586 24.027 1.00 0.00 C
ATOM 264 O ALA A 36 -5.299 -5.799 21.348 1.00 0.00 O
ATOM 265 N LYS A 37 -6.942 -5.271 22.819 1.00 0.00 N
ATOM 266 CA LYS A 37 -7.519 -4.143 22.094 1.00 0.00 C
ATOM 267 C LYS A 37 -6.974 -2.817 22.617 1.00 0.00 C
ATOM 268 CB LYS A 37 -9.045 -4.160 22.200 1.00 0.00 C
ATOM 269 O LYS A 37 -6.897 -2.606 23.829 1.00 0.00 O
ATOM 270 CG LYS A 37 -9.701 -5.341 21.499 1.00 0.00 C
ATOM 271 CD LYS A 37 -11.220 -5.239 21.536 1.00 0.00 C
ATOM 272 CE LYS A 37 -11.877 -6.385 20.778 1.00 0.00 C
ATOM 273 NZ LYS A 37 -13.353 -6.194 20.656 1.00 0.00 N
ATOM 274 N LYS A 38 -6.207 -2.111 21.604 1.00 0.00 N
ATOM 275 CA LYS A 38 -5.876 -0.745 21.998 1.00 0.00 C
ATOM 276 C LYS A 38 -7.131 0.118 22.100 1.00 0.00 C
ATOM 277 CB LYS A 38 -4.892 -0.123 21.007 1.00 0.00 C
ATOM 278 O LYS A 38 -8.188 -0.253 21.585 1.00 0.00 O
ATOM 279 CG LYS A 38 -3.518 -0.776 21.006 1.00 0.00 C
ATOM 280 CD LYS A 38 -2.564 -0.072 20.049 1.00 0.00 C
ATOM 281 CE LYS A 38 -1.196 -0.740 20.029 1.00 0.00 C
ATOM 282 NZ LYS A 38 -0.234 -0.007 19.153 1.00 0.00 N
ATOM 283 N PRO A 39 -7.175 1.097 22.994 1.00 0.00 N
ATOM 284 CA PRO A 39 -8.319 2.000 23.133 1.00 0.00 C
ATOM 285 C PRO A 39 -8.863 2.474 21.787 1.00 0.00 C
ATOM 286 CB PRO A 39 -7.748 3.173 23.934 1.00 0.00 C
ATOM 287 O PRO A 39 -10.057 2.762 21.666 1.00 0.00 O
ATOM 288 CG PRO A 39 -6.594 2.594 24.688 1.00 0.00 C
ATOM 289 CD PRO A 39 -6.004 1.478 23.874 1.00 0.00 C
ATOM 290 N ASP A 40 -8.068 2.468 20.731 1.00 0.00 N
ATOM 291 CA ASP A 40 -8.452 2.969 19.415 1.00 0.00 C
ATOM 292 C ASP A 40 -9.034 1.852 18.551 1.00 0.00 C
ATOM 293 CB ASP A 40 -7.252 3.607 18.712 1.00 0.00 C
ATOM 294 O ASP A 40 -9.337 2.064 17.375 1.00 0.00 O
ATOM 295 CG ASP A 40 -6.113 2.630 18.480 1.00 0.00 C
ATOM 296 OD1 ASP A 40 -5.040 3.049 17.994 1.00 0.00 O
ATOM 297 OD2 ASP A 40 -6.290 1.431 18.784 1.00 0.00 O
ATOM 298 N GLY A 41 -9.199 0.638 19.013 1.00 0.00 N
ATOM 299 CA GLY A 41 -9.761 -0.484 18.279 1.00 0.00 C
ATOM 300 C GLY A 41 -8.723 -1.268 17.500 1.00 0.00 C
ATOM 301 O GLY A 41 -9.019 -2.338 16.963 1.00 0.00 O
ATOM 302 N SER A 42 -7.510 -0.651 17.403 1.00 0.00 N
ATOM 303 CA SER A 42 -6.433 -1.355 16.714 1.00 0.00 C
ATOM 304 C SER A 42 -5.824 -2.436 17.601 1.00 0.00 C
ATOM 305 CB SER A 42 -5.346 -0.373 16.274 1.00 0.00 C
ATOM 306 O SER A 42 -6.031 -2.440 18.816 1.00 0.00 O
ATOM 307 OG SER A 42 -4.758 0.262 17.396 1.00 0.00 O
ATOM 308 N TYR A 43 -5.412 -3.575 16.938 1.00 0.00 N
ATOM 309 CA TYR A 43 -4.705 -4.628 17.660 1.00 0.00 C
ATOM 310 C TYR A 43 -3.244 -4.254 17.877 1.00 0.00 C
ATOM 311 CB TYR A 43 -4.798 -5.955 16.901 1.00 0.00 C
ATOM 312 O TYR A 43 -2.651 -3.542 17.063 1.00 0.00 O
ATOM 313 CG TYR A 43 -6.184 -6.551 16.887 1.00 0.00 C
ATOM 314 CD1 TYR A 43 -7.022 -6.388 15.786 1.00 0.00 C
ATOM 315 CD2 TYR A 43 -6.659 -7.277 17.974 1.00 0.00 C
ATOM 316 CE1 TYR A 43 -8.302 -6.934 15.769 1.00 0.00 C
ATOM 317 CE2 TYR A 43 -7.937 -7.827 17.968 1.00 0.00 C
ATOM 318 OH TYR A 43 -10.015 -8.194 16.852 1.00 0.00 O
ATOM 319 CZ TYR A 43 -8.749 -7.651 16.863 1.00 0.00 C
ATOM 320 N ALA A 44 -3.024 -4.415 19.155 1.00 0.00 N
ATOM 321 CA ALA A 44 -1.659 -4.137 19.595 1.00 0.00 C
ATOM 322 C ALA A 44 -0.642 -4.865 18.721 1.00 0.00 C
ATOM 323 CB ALA A 44 -1.480 -4.536 21.058 1.00 0.00 C
ATOM 324 O ALA A 44 0.477 -4.383 18.527 1.00 0.00 O
ATOM 325 N HIS A 45 -1.081 -5.938 17.989 1.00 0.00 N
ATOM 326 CA HIS A 45 -0.065 -6.665 17.236 1.00 0.00 C
ATOM 327 C HIS A 45 -0.455 -6.795 15.768 1.00 0.00 C
ATOM 328 CB HIS A 45 0.163 -8.051 17.843 1.00 0.00 C
ATOM 329 O HIS A 45 -1.558 -7.246 15.452 1.00 0.00 O
ATOM 330 CG HIS A 45 1.501 -8.634 17.520 1.00 0.00 C
ATOM 331 CD2 HIS A 45 2.577 -8.880 18.304 1.00 0.00 C
ATOM 332 ND1 HIS A 45 1.850 -9.037 16.249 1.00 0.00 N
ATOM 333 CE1 HIS A 45 3.086 -9.508 16.266 1.00 0.00 C
ATOM 334 NE2 HIS A 45 3.550 -9.423 17.502 1.00 0.00 N
ATOM 335 N PRO A 46 0.267 -6.191 14.776 1.00 0.00 N
ATOM 336 CA PRO A 46 0.007 -6.193 13.334 1.00 0.00 C
ATOM 337 C PRO A 46 -0.224 -7.596 12.778 1.00 0.00 C
ATOM 338 CB PRO A 46 1.278 -5.574 12.747 1.00 0.00 C
ATOM 339 O PRO A 46 -0.835 -7.750 11.717 1.00 0.00 O
ATOM 340 CG PRO A 46 2.320 -5.770 13.800 1.00 0.00 C
ATOM 341 CD PRO A 46 1.648 -5.768 15.143 1.00 0.00 C
ATOM 342 N CYS A 47 0.238 -8.592 13.354 1.00 0.00 N
ATOM 343 CA CYS A 47 0.115 -9.950 12.835 1.00 0.00 C
ATOM 344 C CYS A 47 -1.253 -10.537 13.163 1.00 0.00 C
ATOM 345 CB CYS A 47 1.214 -10.844 13.408 1.00 0.00 C
ATOM 346 O CYS A 47 -1.515 -11.707 12.880 1.00 0.00 O
ATOM 347 SG CYS A 47 1.222 -10.923 15.212 1.00 0.00 S
ATOM 348 N ARG A 48 -2.155 -9.724 13.452 1.00 0.00 N
ATOM 349 CA ARG A 48 -3.422 -10.192 14.005 1.00 0.00 C
ATOM 350 C ARG A 48 -4.542 -10.086 12.974 1.00 0.00 C
ATOM 351 CB ARG A 48 -3.788 -9.396 15.260 1.00 0.00 C
ATOM 352 O ARG A 48 -4.649 -9.082 12.268 1.00 0.00 O
ATOM 353 CG ARG A 48 -5.032 -9.905 15.970 1.00 0.00 C
ATOM 354 CD ARG A 48 -5.909 -8.761 16.460 1.00 0.00 C
ATOM 355 NE ARG A 48 -6.344 -7.906 15.359 1.00 0.00 N
ATOM 356 NH1 ARG A 48 -6.885 -6.103 16.700 1.00 0.00 N
ATOM 357 NH2 ARG A 48 -7.167 -5.974 14.429 1.00 0.00 N
ATOM 358 CZ ARG A 48 -6.798 -6.663 15.499 1.00 0.00 C
ATOM 359 N ARG A 49 -5.146 -11.174 12.527 1.00 0.00 N
ATOM 360 CA ARG A 49 -6.391 -11.158 11.765 1.00 0.00 C
ATOM 361 C ARG A 49 -7.546 -11.713 12.593 1.00 0.00 C
ATOM 362 CB ARG A 49 -6.241 -11.962 10.472 1.00 0.00 C
ATOM 363 O ARG A 49 -7.402 -12.739 13.261 1.00 0.00 O
ATOM 364 CG ARG A 49 -5.303 -11.327 9.458 1.00 0.00 C
ATOM 365 CD ARG A 49 -5.887 -10.048 8.873 1.00 0.00 C
ATOM 366 NE ARG A 49 -5.349 -9.769 7.544 1.00 0.00 N
ATOM 367 NH1 ARG A 49 -6.902 -8.137 7.033 1.00 0.00 N
ATOM 368 NH2 ARG A 49 -5.276 -8.694 5.516 1.00 0.00 N
ATOM 369 CZ ARG A 49 -5.843 -8.867 6.701 1.00 0.00 C
ATOM 370 N CYS A 50 -8.427 -10.800 12.832 1.00 0.00 N
ATOM 371 CA CYS A 50 -9.591 -11.226 13.601 1.00 0.00 C
ATOM 372 C CYS A 50 -10.795 -11.442 12.692 1.00 0.00 C
ATOM 373 CB CYS A 50 -9.931 -10.193 14.675 1.00 0.00 C
ATOM 374 O CYS A 50 -11.034 -10.657 11.773 1.00 0.00 O
ATOM 375 SG CYS A 50 -8.684 -10.057 15.975 1.00 0.00 S
ATOM 376 N ASP A 51 -11.409 -12.618 12.691 1.00 0.00 N
ATOM 377 CA ASP A 51 -12.641 -12.851 11.943 1.00 0.00 C
ATOM 378 C ASP A 51 -13.818 -12.115 12.580 1.00 0.00 C
ATOM 379 CB ASP A 51 -12.942 -14.349 11.858 1.00 0.00 C
ATOM 380 O ASP A 51 -13.640 -11.361 13.539 1.00 0.00 O
ATOM 381 CG ASP A 51 -13.232 -14.974 13.211 1.00 0.00 C
ATOM 382 OD1 ASP A 51 -13.125 -16.212 13.347 1.00 0.00 O
ATOM 383 OD2 ASP A 51 -13.573 -14.221 14.150 1.00 0.00 O
ATOM 384 N ALA A 52 -15.076 -12.051 11.991 1.00 0.00 N
ATOM 385 CA ALA A 52 -16.275 -11.314 12.381 1.00 0.00 C
ATOM 386 C ALA A 52 -16.730 -11.710 13.783 1.00 0.00 C
ATOM 387 CB ALA A 52 -17.397 -11.550 11.374 1.00 0.00 C
ATOM 388 O ALA A 52 -17.439 -10.952 14.450 1.00 0.00 O
ATOM 389 N ASN A 53 -16.263 -12.790 14.290 1.00 0.00 N
ATOM 390 CA ASN A 53 -16.638 -13.257 15.620 1.00 0.00 C
ATOM 391 C ASN A 53 -15.557 -12.943 16.650 1.00 0.00 C
ATOM 392 CB ASN A 53 -16.930 -14.759 15.599 1.00 0.00 C
ATOM 393 O ASN A 53 -15.602 -13.442 17.776 1.00 0.00 O
ATOM 394 CG ASN A 53 -18.169 -15.101 14.795 1.00 0.00 C
ATOM 395 ND2 ASN A 53 -18.098 -16.183 14.029 1.00 0.00 N
ATOM 396 OD1 ASN A 53 -19.181 -14.399 14.862 1.00 0.00 O
ATOM 397 N ASN A 54 -14.551 -12.153 16.191 1.00 0.00 N
ATOM 398 CA ASN A 54 -13.470 -11.666 17.041 1.00 0.00 C
ATOM 399 C ASN A 54 -12.543 -12.798 17.474 1.00 0.00 C
ATOM 400 CB ASN A 54 -14.034 -10.943 18.266 1.00 0.00 C
ATOM 401 O ASN A 54 -11.968 -12.753 18.563 1.00 0.00 O
ATOM 402 CG ASN A 54 -14.752 -9.657 17.906 1.00 0.00 C
ATOM 403 ND2 ASN A 54 -15.894 -9.418 18.540 1.00 0.00 N
ATOM 404 OD1 ASN A 54 -14.285 -8.885 17.065 1.00 0.00 O
ATOM 405 N ILE A 55 -12.428 -13.839 16.751 1.00 0.00 N
ATOM 406 CA ILE A 55 -11.423 -14.875 16.963 1.00 0.00 C
ATOM 407 C ILE A 55 -10.158 -14.536 16.179 1.00 0.00 C
ATOM 408 CB ILE A 55 -11.952 -16.268 16.552 1.00 0.00 C
ATOM 409 O ILE A 55 -10.162 -14.552 14.946 1.00 0.00 O
ATOM 410 CG1 ILE A 55 -13.233 -16.602 17.325 1.00 0.00 C
ATOM 411 CG2 ILE A 55 -10.881 -17.340 16.777 1.00 0.00 C
ATOM 412 CD1 ILE A 55 -13.942 -17.857 16.834 1.00 0.00 C
ATOM 413 N CYS A 56 -9.197 -14.050 16.887 1.00 0.00 N
ATOM 414 CA CYS A 56 -7.960 -13.587 16.266 1.00 0.00 C
ATOM 415 C CYS A 56 -6.914 -14.694 16.244 1.00 0.00 C
ATOM 416 CB CYS A 56 -7.411 -12.369 17.009 1.00 0.00 C
ATOM 417 O CYS A 56 -6.807 -15.473 17.192 1.00 0.00 O
ATOM 418 SG CYS A 56 -8.495 -10.925 16.941 1.00 0.00 S
ATOM 419 N LYS A 57 -6.417 -14.976 15.112 1.00 0.00 N
ATOM 420 CA LYS A 57 -5.263 -15.861 14.977 1.00 0.00 C
ATOM 421 C LYS A 57 -4.007 -15.075 14.612 1.00 0.00 C
ATOM 422 CB LYS A 57 -5.532 -16.937 13.924 1.00 0.00 C
ATOM 423 O LYS A 57 -4.077 -14.092 13.873 1.00 0.00 O
ATOM 424 CG LYS A 57 -6.672 -17.880 14.280 1.00 0.00 C
ATOM 425 CD LYS A 57 -6.811 -19.000 13.257 1.00 0.00 C
ATOM 426 CE LYS A 57 -7.903 -19.986 13.651 1.00 0.00 C
ATOM 427 NZ LYS A 57 -7.947 -21.161 12.730 1.00 0.00 N
ATOM 428 N CYS A 58 -2.976 -15.105 15.608 1.00 0.00 N
ATOM 429 CA CYS A 58 -1.644 -14.583 15.328 1.00 0.00 C
ATOM 430 C CYS A 58 -0.938 -15.425 14.272 1.00 0.00 C
ATOM 431 CB CYS A 58 -0.804 -14.543 16.605 1.00 0.00 C
ATOM 432 O CYS A 58 -0.662 -16.605 14.495 1.00 0.00 O
ATOM 433 SG CYS A 58 -1.471 -13.452 17.881 1.00 0.00 S
ATOM 434 N SER A 59 -1.100 -15.266 13.105 1.00 0.00 N
ATOM 435 CA SER A 59 -0.317 -16.194 12.296 1.00 0.00 C
ATOM 436 C SER A 59 0.363 -15.475 11.135 1.00 0.00 C
ATOM 437 CB SER A 59 -1.204 -17.319 11.760 1.00 0.00 C
ATOM 438 O SER A 59 -0.281 -15.151 10.135 1.00 0.00 O
ATOM 439 OG SER A 59 -0.425 -18.302 11.100 1.00 0.00 O
ATOM 440 N CYS A 60 1.699 -14.861 11.329 1.00 0.00 N
ATOM 441 CA CYS A 60 2.405 -14.577 10.084 1.00 0.00 C
ATOM 442 C CYS A 60 2.585 -15.845 9.258 1.00 0.00 C
ATOM 443 CB CYS A 60 3.768 -13.947 10.372 1.00 0.00 C
ATOM 444 O CYS A 60 2.717 -15.781 8.035 1.00 0.00 O
ATOM 445 SG CYS A 60 4.863 -14.997 11.352 1.00 0.00 S
ATOM 446 N THR A 61 2.370 -16.747 10.083 1.00 0.00 N
ATOM 447 CA THR A 61 2.549 -18.025 9.403 1.00 0.00 C
ATOM 448 C THR A 61 1.237 -18.493 8.779 1.00 0.00 C
ATOM 449 CB THR A 61 3.075 -19.103 10.369 1.00 0.00 C
ATOM 450 O THR A 61 1.241 -19.301 7.848 1.00 0.00 O
ATOM 451 CG2 THR A 61 4.474 -18.758 10.869 1.00 0.00 C
ATOM 452 OG1 THR A 61 2.190 -19.204 11.491 1.00 0.00 O
ATOM 453 N ALA A 62 0.127 -17.759 9.279 1.00 0.00 N
ATOM 454 CA ALA A 62 -1.157 -18.259 8.792 1.00 0.00 C
ATOM 455 C ALA A 62 -1.490 -17.673 7.423 1.00 0.00 C
ATOM 456 CB ALA A 62 -2.266 -17.936 9.790 1.00 0.00 C
ATOM 457 O ALA A 62 -2.183 -18.305 6.623 1.00 0.00 O
ATOM 458 N ILE A 63 -0.953 -16.508 7.207 1.00 0.00 N
ATOM 459 CA ILE A 63 -1.310 -15.966 5.900 1.00 0.00 C
ATOM 460 C ILE A 63 -0.123 -16.091 4.948 1.00 0.00 C
ATOM 461 CB ILE A 63 -1.761 -14.492 6.004 1.00 0.00 C
ATOM 462 O ILE A 63 0.973 -15.611 5.246 1.00 0.00 O
ATOM 463 CG1 ILE A 63 -2.978 -14.369 6.929 1.00 0.00 C
ATOM 464 CG2 ILE A 63 -2.068 -13.922 4.616 1.00 0.00 C
ATOM 465 CD1 ILE A 63 -3.430 -12.936 7.171 1.00 0.00 C
ATOM 466 N PRO A 64 -0.261 -17.160 4.081 1.00 0.00 N
ATOM 467 CA PRO A 64 0.812 -17.254 3.088 1.00 0.00 C
ATOM 468 C PRO A 64 1.182 -15.899 2.489 1.00 0.00 C
ATOM 469 CB PRO A 64 0.224 -18.181 2.021 1.00 0.00 C
ATOM 470 O PRO A 64 0.304 -15.069 2.242 1.00 0.00 O
ATOM 471 CG PRO A 64 -1.257 -18.050 2.175 1.00 0.00 C
ATOM 472 CD PRO A 64 -1.560 -17.707 3.605 1.00 0.00 C
ATOM 473 N CYS A 65 2.470 -15.492 2.721 1.00 0.00 N
ATOM 474 CA CYS A 65 2.970 -14.283 2.076 1.00 0.00 C
ATOM 475 C CYS A 65 2.884 -14.399 0.559 1.00 0.00 C
ATOM 476 CB CYS A 65 4.415 -14.011 2.494 1.00 0.00 C
ATOM 477 O CYS A 65 3.627 -15.170 -0.052 1.00 0.00 O
ATOM 478 SG CYS A 65 4.983 -12.341 2.107 1.00 0.00 S
ATOM 479 N ASN A 66 1.810 -14.008 0.034 1.00 0.00 N
ATOM 480 CA ASN A 66 1.657 -13.952 -1.416 1.00 0.00 C
ATOM 481 C ASN A 66 1.636 -12.512 -1.922 1.00 0.00 C
ATOM 482 CB ASN A 66 0.388 -14.686 -1.851 1.00 0.00 C
ATOM 483 O ASN A 66 1.843 -11.575 -1.149 1.00 0.00 O
ATOM 484 CG ASN A 66 -0.864 -14.121 -1.209 1.00 0.00 C
ATOM 485 ND2 ASN A 66 -1.787 -14.999 -0.835 1.00 0.00 N
ATOM 486 OD1 ASN A 66 -0.999 -12.905 -1.050 1.00 0.00 O
ATOM 487 N GLU A 67 1.630 -12.346 -3.214 1.00 0.00 N
ATOM 488 CA GLU A 67 1.700 -11.038 -3.857 1.00 0.00 C
ATOM 489 C GLU A 67 0.657 -10.083 -3.284 1.00 0.00 C
ATOM 490 CB GLU A 67 1.515 -11.172 -5.371 1.00 0.00 C
ATOM 491 O GLU A 67 0.820 -8.863 -3.353 1.00 0.00 O
ATOM 492 CG GLU A 67 0.220 -11.863 -5.773 1.00 0.00 C
ATOM 493 CD GLU A 67 0.104 -12.095 -7.271 1.00 0.00 C
ATOM 494 OE1 GLU A 67 -1.026 -12.040 -7.808 1.00 0.00 O
ATOM 495 OE2 GLU A 67 1.151 -12.333 -7.914 1.00 0.00 O
ATOM 496 N ASP A 68 -0.317 -10.492 -2.553 1.00 0.00 N
ATOM 497 CA ASP A 68 -1.388 -9.666 -2.004 1.00 0.00 C
ATOM 498 C ASP A 68 -1.103 -9.292 -0.551 1.00 0.00 C
ATOM 499 CB ASP A 68 -2.731 -10.391 -2.108 1.00 0.00 C
ATOM 500 O ASP A 68 -1.847 -8.517 0.053 1.00 0.00 O
ATOM 501 CG ASP A 68 -3.195 -10.578 -3.541 1.00 0.00 C
ATOM 502 OD1 ASP A 68 -3.828 -11.611 -3.848 1.00 0.00 O
ATOM 503 OD2 ASP A 68 -2.923 -9.685 -4.373 1.00 0.00 O
ATOM 504 N HIS A 69 -0.167 -9.956 0.090 1.00 0.00 N
ATOM 505 CA HIS A 69 0.211 -9.683 1.472 1.00 0.00 C
ATOM 506 C HIS A 69 1.044 -8.410 1.574 1.00 0.00 C
ATOM 507 CB HIS A 69 0.985 -10.865 2.059 1.00 0.00 C
ATOM 508 O HIS A 69 2.031 -8.249 0.852 1.00 0.00 O
ATOM 509 CG HIS A 69 1.021 -10.875 3.555 1.00 0.00 C
ATOM 510 CD2 HIS A 69 0.448 -11.711 4.452 1.00 0.00 C
ATOM 511 ND1 HIS A 69 1.712 -9.936 4.288 1.00 0.00 N
ATOM 512 CE1 HIS A 69 1.562 -10.195 5.577 1.00 0.00 C
ATOM 513 NE2 HIS A 69 0.800 -11.267 5.703 1.00 0.00 N
ATOM 514 N PRO A 70 0.701 -7.489 2.427 1.00 0.00 N
ATOM 515 CA PRO A 70 1.384 -6.197 2.516 1.00 0.00 C
ATOM 516 C PRO A 70 2.882 -6.337 2.776 1.00 0.00 C
ATOM 517 CB PRO A 70 0.687 -5.510 3.693 1.00 0.00 C
ATOM 518 O PRO A 70 3.663 -5.461 2.397 1.00 0.00 O
ATOM 519 CG PRO A 70 -0.046 -6.606 4.396 1.00 0.00 C
ATOM 520 CD PRO A 70 -0.242 -7.742 3.433 1.00 0.00 C
ATOM 521 N CYS A 71 3.295 -7.400 3.302 1.00 0.00 N
ATOM 522 CA CYS A 71 4.698 -7.619 3.633 1.00 0.00 C
ATOM 523 C CYS A 71 5.402 -8.407 2.534 1.00 0.00 C
ATOM 524 CB CYS A 71 4.825 -8.359 4.965 1.00 0.00 C
ATOM 525 O CYS A 71 6.576 -8.754 2.669 1.00 0.00 O
ATOM 526 SG CYS A 71 4.149 -7.448 6.371 1.00 0.00 S
ATOM 527 N HIS A 72 4.559 -8.757 1.576 1.00 0.00 N
ATOM 528 CA HIS A 72 5.119 -9.541 0.482 1.00 0.00 C
ATOM 529 C HIS A 72 6.010 -8.684 -0.411 1.00 0.00 C
ATOM 530 CB HIS A 72 4.003 -10.179 -0.347 1.00 0.00 C
ATOM 531 O HIS A 72 5.596 -7.614 -0.864 1.00 0.00 O
ATOM 532 CG HIS A 72 4.498 -10.942 -1.534 1.00 0.00 C
ATOM 533 CD2 HIS A 72 4.508 -10.627 -2.851 1.00 0.00 C
ATOM 534 ND1 HIS A 72 5.064 -12.194 -1.431 1.00 0.00 N
ATOM 535 CE1 HIS A 72 5.402 -12.618 -2.638 1.00 0.00 C
ATOM 536 NE2 HIS A 72 5.076 -11.686 -3.517 1.00 0.00 N
ATOM 537 N HIS A 73 7.276 -9.193 -0.608 1.00 0.00 N
ATOM 538 CA HIS A 73 8.219 -8.528 -1.500 1.00 0.00 C
ATOM 539 C HIS A 73 8.888 -9.527 -2.439 1.00 0.00 C
ATOM 540 CB HIS A 73 9.278 -7.774 -0.695 1.00 0.00 C
ATOM 541 O HIS A 73 9.246 -10.632 -2.024 1.00 0.00 O
ATOM 542 CG HIS A 73 8.715 -6.693 0.172 1.00 0.00 C
ATOM 543 CD2 HIS A 73 8.550 -6.625 1.514 1.00 0.00 C
ATOM 544 ND1 HIS A 73 8.240 -5.504 -0.336 1.00 0.00 N
ATOM 545 CE1 HIS A 73 7.806 -4.749 0.660 1.00 0.00 C
ATOM 546 NE2 HIS A 73 7.983 -5.406 1.793 1.00 0.00 N
ATOM 547 N CYS A 74 8.907 -9.137 -3.729 1.00 0.00 N
ATOM 548 CA CYS A 74 9.582 -9.976 -4.713 1.00 0.00 C
ATOM 549 C CYS A 74 10.677 -9.199 -5.433 1.00 0.00 C
ATOM 550 CB CYS A 74 8.580 -10.523 -5.729 1.00 0.00 C
ATOM 551 O CYS A 74 10.529 -8.003 -5.689 1.00 0.00 O
ATOM 552 SG CYS A 74 7.391 -11.686 -5.025 1.00 0.00 S
ATOM 553 N HIS A 75 11.715 -9.738 -5.575 1.00 0.00 N
ATOM 554 CA HIS A 75 12.772 -9.115 -6.364 1.00 0.00 C
ATOM 555 C HIS A 75 13.308 -10.074 -7.422 1.00 0.00 C
ATOM 556 CB HIS A 75 13.910 -8.643 -5.458 1.00 0.00 C
ATOM 557 O HIS A 75 13.275 -11.292 -7.235 1.00 0.00 O
ATOM 558 CG HIS A 75 14.605 -9.755 -4.740 1.00 0.00 C
ATOM 559 CD2 HIS A 75 15.789 -10.366 -4.981 1.00 0.00 C
ATOM 560 ND1 HIS A 75 14.075 -10.368 -3.625 1.00 0.00 N
ATOM 561 CE1 HIS A 75 14.905 -11.310 -3.211 1.00 0.00 C
ATOM 562 NE2 HIS A 75 15.954 -11.330 -4.016 1.00 0.00 N
ATOM 563 N GLU A 76 13.647 -9.546 -8.538 1.00 0.00 N
ATOM 564 CA GLU A 76 14.228 -10.322 -9.630 1.00 0.00 C
ATOM 565 C GLU A 76 15.753 -10.283 -9.585 1.00 0.00 C
ATOM 566 CB GLU A 76 13.727 -9.806 -10.981 1.00 0.00 C
ATOM 567 O GLU A 76 16.350 -9.205 -9.546 1.00 0.00 O
ATOM 568 CG GLU A 76 14.060 -10.722 -12.150 1.00 0.00 C
ATOM 569 CD GLU A 76 13.399 -10.297 -13.452 1.00 0.00 C
ATOM 570 OE1 GLU A 76 12.554 -9.373 -13.430 1.00 0.00 O
ATOM 571 OE2 GLU A 76 13.727 -10.894 -14.501 1.00 0.00 O
ATOM 572 N GLU A 77 16.313 -11.414 -9.551 1.00 0.00 N
ATOM 573 CA GLU A 77 17.769 -11.510 -9.570 1.00 0.00 C
ATOM 574 C GLU A 77 18.310 -11.423 -10.994 1.00 0.00 C
ATOM 575 CB GLU A 77 18.231 -12.812 -8.911 1.00 0.00 C
ATOM 576 O GLU A 77 17.548 -11.510 -11.959 1.00 0.00 O
ATOM 577 CG GLU A 77 17.844 -12.929 -7.444 1.00 0.00 C
ATOM 578 CD GLU A 77 18.639 -12.003 -6.537 1.00 0.00 C
ATOM 579 OE1 GLU A 77 19.776 -11.626 -6.901 1.00 0.00 O
ATOM 580 OE2 GLU A 77 18.120 -11.651 -5.454 1.00 0.00 O
ATOM 581 N ASP A 78 19.573 -11.066 -11.091 1.00 0.00 N
ATOM 582 CA ASP A 78 20.266 -10.915 -12.367 1.00 0.00 C
ATOM 583 C ASP A 78 20.084 -12.153 -13.241 1.00 0.00 C
ATOM 584 CB ASP A 78 21.755 -10.645 -12.140 1.00 0.00 C
ATOM 585 O ASP A 78 20.095 -12.059 -14.470 1.00 0.00 O
ATOM 586 CG ASP A 78 22.029 -9.254 -11.597 1.00 0.00 C
ATOM 587 OD1 ASP A 78 23.114 -9.028 -11.018 1.00 0.00 O
ATOM 588 OD2 ASP A 78 21.152 -8.376 -11.747 1.00 0.00 O
ATOM 589 N ASP A 79 19.875 -13.279 -12.572 1.00 0.00 N
ATOM 590 CA ASP A 79 19.730 -14.515 -13.335 1.00 0.00 C
ATOM 591 C ASP A 79 18.288 -14.708 -13.799 1.00 0.00 C
ATOM 592 CB ASP A 79 20.180 -15.716 -12.501 1.00 0.00 C
ATOM 593 O ASP A 79 17.946 -15.750 -14.363 1.00 0.00 O
ATOM 594 CG ASP A 79 19.357 -15.903 -11.238 1.00 0.00 C
ATOM 595 OD1 ASP A 79 19.656 -16.822 -10.446 1.00 0.00 O
ATOM 596 OD2 ASP A 79 18.399 -15.127 -11.036 1.00 0.00 O
ATOM 597 N GLY A 80 17.414 -13.715 -13.581 1.00 0.00 N
ATOM 598 CA GLY A 80 16.044 -13.776 -14.063 1.00 0.00 C
ATOM 599 C GLY A 80 15.095 -14.439 -13.081 1.00 0.00 C
ATOM 600 O GLY A 80 13.881 -14.444 -13.291 1.00 0.00 O
ATOM 601 N ASP A 81 15.662 -15.063 -12.040 1.00 0.00 N
ATOM 602 CA ASP A 81 14.823 -15.721 -11.043 1.00 0.00 C
ATOM 603 C ASP A 81 14.161 -14.699 -10.121 1.00 0.00 C
ATOM 604 CB ASP A 81 15.646 -16.715 -10.221 1.00 0.00 C
ATOM 605 O ASP A 81 14.715 -13.625 -9.878 1.00 0.00 O
ATOM 606 CG ASP A 81 16.113 -17.911 -11.031 1.00 0.00 C
ATOM 607 OD1 ASP A 81 17.118 -18.550 -10.652 1.00 0.00 O
ATOM 608 OD2 ASP A 81 15.472 -18.216 -12.060 1.00 0.00 O
ATOM 609 N THR A 82 12.968 -14.929 -9.764 1.00 0.00 N
ATOM 610 CA THR A 82 12.231 -14.082 -8.832 1.00 0.00 C
ATOM 611 C THR A 82 12.233 -14.689 -7.432 1.00 0.00 C
ATOM 612 CB THR A 82 10.780 -13.868 -9.299 1.00 0.00 C
ATOM 613 O THR A 82 11.931 -15.872 -7.262 1.00 0.00 O
ATOM 614 CG2 THR A 82 10.028 -12.938 -8.352 1.00 0.00 C
ATOM 615 OG1 THR A 82 10.786 -13.291 -10.611 1.00 0.00 O
ATOM 616 N HIS A 83 12.679 -13.936 -6.510 1.00 0.00 N
ATOM 617 CA HIS A 83 12.653 -14.347 -5.110 1.00 0.00 C
ATOM 618 C HIS A 83 11.661 -13.511 -4.309 1.00 0.00 C
ATOM 619 CB HIS A 83 14.049 -14.239 -4.494 1.00 0.00 C
ATOM 620 O HIS A 83 11.675 -12.280 -4.387 1.00 0.00 O
ATOM 621 CG HIS A 83 15.047 -15.170 -5.104 1.00 0.00 C
ATOM 622 CD2 HIS A 83 15.925 -14.991 -6.119 1.00 0.00 C
ATOM 623 ND1 HIS A 83 15.219 -16.466 -4.669 1.00 0.00 N
ATOM 624 CE1 HIS A 83 16.163 -17.046 -5.391 1.00 0.00 C
ATOM 625 NE2 HIS A 83 16.608 -16.172 -6.279 1.00 0.00 N
ATOM 626 N CYS A 84 10.791 -14.185 -3.722 1.00 0.00 N
ATOM 627 CA CYS A 84 9.793 -13.514 -2.896 1.00 0.00 C
ATOM 628 C CYS A 84 10.017 -13.813 -1.419 1.00 0.00 C
ATOM 629 CB CYS A 84 8.384 -13.942 -3.305 1.00 0.00 C
ATOM 630 O CYS A 84 10.408 -14.924 -1.059 1.00 0.00 O
ATOM 631 SG CYS A 84 7.968 -13.539 -5.016 1.00 0.00 S
ATOM 632 N HIS A 85 9.909 -12.859 -0.708 1.00 0.00 N
ATOM 633 CA HIS A 85 9.975 -13.070 0.733 1.00 0.00 C
ATOM 634 C HIS A 85 8.927 -12.236 1.461 1.00 0.00 C
ATOM 635 CB HIS A 85 11.372 -12.734 1.260 1.00 0.00 C
ATOM 636 O HIS A 85 8.377 -11.289 0.894 1.00 0.00 O
ATOM 637 CG HIS A 85 11.748 -11.296 1.089 1.00 0.00 C
ATOM 638 CD2 HIS A 85 11.777 -10.273 1.975 1.00 0.00 C
ATOM 639 ND1 HIS A 85 12.152 -10.772 -0.120 1.00 0.00 N
ATOM 640 CE1 HIS A 85 12.415 -9.485 0.031 1.00 0.00 C
ATOM 641 NE2 HIS A 85 12.196 -9.157 1.293 1.00 0.00 N
ATOM 642 N CYS A 86 8.500 -12.728 2.583 1.00 0.00 N
ATOM 643 CA CYS A 86 7.596 -12.021 3.484 1.00 0.00 C
ATOM 644 C CYS A 86 8.373 -11.290 4.572 1.00 0.00 C
ATOM 645 CB CYS A 86 6.603 -12.993 4.119 1.00 0.00 C
ATOM 646 O CYS A 86 8.939 -11.920 5.467 1.00 0.00 O
ATOM 647 SG CYS A 86 5.473 -13.757 2.934 1.00 0.00 S
ATOM 648 N SER A 87 8.541 -10.143 4.355 1.00 0.00 N
ATOM 649 CA SER A 87 9.296 -9.406 5.363 1.00 0.00 C
ATOM 650 C SER A 87 8.570 -8.129 5.774 1.00 0.00 C
ATOM 651 CB SER A 87 10.692 -9.064 4.843 1.00 0.00 C
ATOM 652 O SER A 87 8.018 -7.424 4.927 1.00 0.00 O
ATOM 653 OG SER A 87 11.410 -8.297 5.794 1.00 0.00 O
ATOM 654 N CYS A 88 8.324 -8.020 6.956 1.00 0.00 N
ATOM 655 CA CYS A 88 7.764 -6.786 7.497 1.00 0.00 C
ATOM 656 C CYS A 88 8.869 -5.829 7.928 1.00 0.00 C
ATOM 657 CB CYS A 88 6.847 -7.088 8.681 1.00 0.00 C
ATOM 658 O CYS A 88 8.600 -4.816 8.576 1.00 0.00 O
ATOM 659 SG CYS A 88 5.414 -8.102 8.253 1.00 0.00 S
ATOM 660 N GLU A 89 9.941 -6.277 7.427 1.00 0.00 N
ATOM 661 CA GLU A 89 11.079 -5.417 7.736 1.00 0.00 C
ATOM 662 C GLU A 89 11.164 -4.244 6.763 1.00 0.00 C
ATOM 663 CB GLU A 89 12.382 -6.219 7.709 1.00 0.00 C
ATOM 664 O GLU A 89 10.884 -4.397 5.572 1.00 0.00 O
ATOM 665 CG GLU A 89 12.497 -7.244 8.828 1.00 0.00 C
ATOM 666 CD GLU A 89 12.821 -6.626 10.178 1.00 0.00 C
ATOM 667 OE1 GLU A 89 13.318 -5.477 10.216 1.00 0.00 O
ATOM 668 OE2 GLU A 89 12.577 -7.295 11.207 1.00 0.00 O
ATOM 669 N HIS A 90 10.877 -2.882 7.151 1.00 0.00 N
ATOM 670 CA HIS A 90 11.037 -1.634 6.414 1.00 0.00 C
ATOM 671 C HIS A 90 12.477 -1.452 5.945 1.00 0.00 C
ATOM 672 CB HIS A 90 10.611 -0.444 7.276 1.00 0.00 C
ATOM 673 O HIS A 90 13.291 -0.847 6.647 1.00 0.00 O
ATOM 674 CG HIS A 90 9.172 -0.482 7.682 1.00 0.00 C
ATOM 675 CD2 HIS A 90 8.592 -0.729 8.880 1.00 0.00 C
ATOM 676 ND1 HIS A 90 8.143 -0.249 6.795 1.00 0.00 N
ATOM 677 CE1 HIS A 90 6.989 -0.350 7.434 1.00 0.00 C
ATOM 678 NE2 HIS A 90 7.234 -0.641 8.700 1.00 0.00 N
ATOM 679 N SER A 91 13.113 -2.415 5.257 1.00 0.00 N
ATOM 680 CA SER A 91 14.468 -1.999 4.909 1.00 0.00 C
ATOM 681 C SER A 91 14.482 -1.180 3.623 1.00 0.00 C
ATOM 682 CB SER A 91 15.380 -3.217 4.758 1.00 0.00 C
ATOM 683 O SER A 91 13.868 -1.568 2.627 1.00 0.00 O
ATOM 684 OG SER A 91 15.023 -3.974 3.614 1.00 0.00 O
ATOM 685 N HIS A 92 14.296 0.148 3.642 1.00 0.00 N
ATOM 686 CA HIS A 92 14.603 1.170 2.647 1.00 0.00 C
ATOM 687 C HIS A 92 15.930 0.882 1.953 1.00 0.00 C
ATOM 688 CB HIS A 92 14.638 2.555 3.295 1.00 0.00 C
ATOM 689 O HIS A 92 16.284 1.551 0.979 1.00 0.00 O
ATOM 690 CG HIS A 92 13.324 2.984 3.866 1.00 0.00 C
ATOM 691 CD2 HIS A 92 12.943 3.213 5.145 1.00 0.00 C
ATOM 692 ND1 HIS A 92 12.216 3.224 3.084 1.00 0.00 N
ATOM 693 CE1 HIS A 92 11.207 3.584 3.859 1.00 0.00 C
ATOM 694 NE2 HIS A 92 11.621 3.585 5.114 1.00 0.00 N
ATOM 695 N ASP A 93 16.676 -0.193 2.168 1.00 0.00 N
ATOM 696 CA ASP A 93 18.015 -0.132 1.589 1.00 0.00 C
ATOM 697 C ASP A 93 18.097 -0.954 0.305 1.00 0.00 C
ATOM 698 CB ASP A 93 19.058 -0.622 2.596 1.00 0.00 C
ATOM 699 O ASP A 93 19.179 -1.132 -0.256 1.00 0.00 O
ATOM 700 CG ASP A 93 19.487 0.454 3.577 1.00 0.00 C
ATOM 701 OD1 ASP A 93 20.370 0.192 4.423 1.00 0.00 O
ATOM 702 OD2 ASP A 93 18.935 1.573 3.507 1.00 0.00 O
ATOM 703 N HIS A 94 17.467 -0.634 -0.758 1.00 0.00 N
ATOM 704 CA HIS A 94 18.140 -1.057 -1.982 1.00 0.00 C
ATOM 705 C HIS A 94 17.627 -0.280 -3.189 1.00 0.00 C
ATOM 706 CB HIS A 94 17.951 -2.559 -2.205 1.00 0.00 C
ATOM 707 O HIS A 94 16.419 -0.075 -3.334 1.00 0.00 O
ATOM 708 CG HIS A 94 18.800 -3.409 -1.315 1.00 0.00 C
ATOM 709 CD2 HIS A 94 18.467 -4.255 -0.312 1.00 0.00 C
ATOM 710 ND1 HIS A 94 20.175 -3.442 -1.407 1.00 0.00 N
ATOM 711 CE1 HIS A 94 20.651 -4.276 -0.497 1.00 0.00 C
ATOM 712 NE2 HIS A 94 19.635 -4.782 0.181 1.00 0.00 N
ATOM 713 N HIS A 95 18.249 0.957 -3.481 1.00 0.00 N
ATOM 714 CA HIS A 95 18.496 1.578 -4.778 1.00 0.00 C
ATOM 715 C HIS A 95 18.041 0.672 -5.918 1.00 0.00 C
ATOM 716 CB HIS A 95 19.979 1.916 -4.936 1.00 0.00 C
ATOM 717 O HIS A 95 18.521 0.799 -7.046 1.00 0.00 O
ATOM 718 CG HIS A 95 20.458 2.973 -3.992 1.00 0.00 C
ATOM 719 CD2 HIS A 95 21.388 2.932 -3.010 1.00 0.00 C
ATOM 720 ND1 HIS A 95 19.959 4.258 -3.999 1.00 0.00 N
ATOM 721 CE1 HIS A 95 20.565 4.963 -3.059 1.00 0.00 C
ATOM 722 NE2 HIS A 95 21.437 4.182 -2.444 1.00 0.00 N
ATOM 723 N ASP A 96 16.923 0.136 -5.980 1.00 0.00 N
ATOM 724 CA ASP A 96 16.554 -0.218 -7.347 1.00 0.00 C
ATOM 725 C ASP A 96 15.459 0.705 -7.877 1.00 0.00 C
ATOM 726 CB ASP A 96 16.093 -1.676 -7.418 1.00 0.00 C
ATOM 727 O ASP A 96 14.655 1.230 -7.104 1.00 0.00 O
ATOM 728 CG ASP A 96 17.246 -2.663 -7.414 1.00 0.00 C
ATOM 729 OD1 ASP A 96 17.024 -3.859 -7.125 1.00 0.00 O
ATOM 730 OD2 ASP A 96 18.388 -2.242 -7.699 1.00 0.00 O
ATOM 731 N ASP A 97 15.890 1.837 -8.509 1.00 0.00 N
ATOM 732 CA ASP A 97 15.081 2.551 -9.491 1.00 0.00 C
ATOM 733 C ASP A 97 13.874 1.718 -9.918 1.00 0.00 C
ATOM 734 CB ASP A 97 15.923 2.923 -10.713 1.00 0.00 C
ATOM 735 O ASP A 97 13.369 1.874 -11.032 1.00 0.00 O
ATOM 736 CG ASP A 97 16.981 3.969 -10.409 1.00 0.00 C
ATOM 737 OD1 ASP A 97 18.049 3.963 -11.058 1.00 0.00 O
ATOM 738 OD2 ASP A 97 16.746 4.804 -9.509 1.00 0.00 O
ATOM 739 N ASP A 98 13.468 0.802 -9.181 1.00 0.00 N
ATOM 740 CA ASP A 98 12.224 0.241 -9.699 1.00 0.00 C
ATOM 741 C ASP A 98 11.093 1.266 -9.639 1.00 0.00 C
ATOM 742 CB ASP A 98 11.837 -1.017 -8.920 1.00 0.00 C
ATOM 743 O ASP A 98 10.974 2.010 -8.663 1.00 0.00 O
ATOM 744 CG ASP A 98 12.688 -2.222 -9.278 1.00 0.00 C
ATOM 745 OD1 ASP A 98 12.775 -3.170 -8.468 1.00 0.00 O
ATOM 746 OD2 ASP A 98 13.280 -2.223 -10.379 1.00 0.00 O
ATOM 747 N THR A 99 11.132 2.146 -10.695 1.00 0.00 N
ATOM 748 CA THR A 99 9.998 2.959 -11.120 1.00 0.00 C
ATOM 749 C THR A 99 8.685 2.355 -10.628 1.00 0.00 C
ATOM 750 CB THR A 99 9.957 3.102 -12.653 1.00 0.00 C
ATOM 751 O THR A 99 7.730 2.223 -11.396 1.00 0.00 O
ATOM 752 CG2 THR A 99 11.214 3.791 -13.174 1.00 0.00 C
ATOM 753 OG1 THR A 99 9.857 1.802 -13.246 1.00 0.00 O
ATOM 754 N HIS A 100 8.653 1.675 -9.540 1.00 0.00 N
ATOM 755 CA HIS A 100 7.234 1.548 -9.228 1.00 0.00 C
ATOM 756 C HIS A 100 6.625 2.899 -8.870 1.00 0.00 C
ATOM 757 CB HIS A 100 7.024 0.557 -8.082 1.00 0.00 C
ATOM 758 O HIS A 100 7.154 3.617 -8.019 1.00 0.00 O
ATOM 759 CG HIS A 100 7.437 -0.842 -8.414 1.00 0.00 C
ATOM 760 CD2 HIS A 100 8.446 -1.607 -7.937 1.00 0.00 C
ATOM 761 ND1 HIS A 100 6.777 -1.610 -9.349 1.00 0.00 N
ATOM 762 CE1 HIS A 100 7.365 -2.793 -9.431 1.00 0.00 C
ATOM 763 NE2 HIS A 100 8.380 -2.816 -8.585 1.00 0.00 N
ATOM 764 N GLY A 101 6.381 3.654 -9.900 1.00 0.00 N
ATOM 765 CA GLY A 101 5.487 4.753 -9.574 1.00 0.00 C
ATOM 766 C GLY A 101 4.744 4.550 -8.267 1.00 0.00 C
ATOM 767 O GLY A 101 3.522 4.386 -8.261 1.00 0.00 O
ATOM 768 N GLU A 102 5.430 3.707 -7.432 1.00 0.00 N
ATOM 769 CA GLU A 102 4.594 3.693 -6.235 1.00 0.00 C
ATOM 770 C GLU A 102 4.478 5.087 -5.627 1.00 0.00 C
ATOM 771 CB GLU A 102 5.153 2.712 -5.201 1.00 0.00 C
ATOM 772 O GLU A 102 5.392 5.905 -5.757 1.00 0.00 O
ATOM 773 CG GLU A 102 5.195 1.269 -5.681 1.00 0.00 C
ATOM 774 CD GLU A 102 3.815 0.668 -5.897 1.00 0.00 C
ATOM 775 OE1 GLU A 102 2.810 1.292 -5.486 1.00 0.00 O
ATOM 776 OE2 GLU A 102 3.738 -0.436 -6.481 1.00 0.00 O
ATOM 777 N CYS A 103 3.304 5.585 -5.881 1.00 0.00 N
ATOM 778 CA CYS A 103 2.937 6.733 -5.061 1.00 0.00 C
ATOM 779 C CYS A 103 3.767 6.778 -3.783 1.00 0.00 C
ATOM 780 CB CYS A 103 1.449 6.690 -4.712 1.00 0.00 C
ATOM 781 O CYS A 103 3.803 5.806 -3.027 1.00 0.00 O
ATOM 782 SG CYS A 103 0.362 6.999 -6.121 1.00 0.00 S
ATOM 783 N THR A 104 4.856 7.423 -3.910 1.00 0.00 N
ATOM 784 CA THR A 104 5.617 7.650 -2.686 1.00 0.00 C
ATOM 785 C THR A 104 5.025 8.808 -1.888 1.00 0.00 C
ATOM 786 CB THR A 104 7.098 7.939 -2.995 1.00 0.00 C
ATOM 787 O THR A 104 4.142 9.517 -2.375 1.00 0.00 O
ATOM 788 CG2 THR A 104 7.686 6.875 -3.916 1.00 0.00 C
ATOM 789 OG1 THR A 104 7.206 9.219 -3.631 1.00 0.00 O
ATOM 790 N LYS A 105 5.301 8.726 -0.683 1.00 0.00 N
ATOM 791 CA LYS A 105 4.870 9.830 0.169 1.00 0.00 C
ATOM 792 C LYS A 105 5.196 11.178 -0.469 1.00 0.00 C
ATOM 793 CB LYS A 105 5.523 9.731 1.548 1.00 0.00 C
ATOM 794 O LYS A 105 4.534 12.179 -0.190 1.00 0.00 O
ATOM 795 CG LYS A 105 4.955 8.625 2.425 1.00 0.00 C
ATOM 796 CD LYS A 105 5.514 8.690 3.840 1.00 0.00 C
ATOM 797 CE LYS A 105 4.894 7.627 4.736 1.00 0.00 C
ATOM 798 NZ LYS A 105 5.487 7.643 6.107 1.00 0.00 N
ATOM 799 N LYS A 106 6.132 11.170 -1.417 1.00 0.00 N
ATOM 800 CA LYS A 106 6.565 12.408 -2.059 1.00 0.00 C
ATOM 801 C LYS A 106 5.727 12.707 -3.298 1.00 0.00 C
ATOM 802 CB LYS A 106 8.046 12.329 -2.434 1.00 0.00 C
ATOM 803 O LYS A 106 5.794 13.808 -3.849 1.00 0.00 O
ATOM 804 CG LYS A 106 8.986 12.274 -1.239 1.00 0.00 C
ATOM 805 CD LYS A 106 10.445 12.262 -1.676 1.00 0.00 C
ATOM 806 CE LYS A 106 11.387 12.222 -0.480 1.00 0.00 C
ATOM 807 NZ LYS A 106 12.817 12.151 -0.903 1.00 0.00 N
ATOM 808 N ALA A 107 5.009 11.655 -3.672 1.00 0.00 N
ATOM 809 CA ALA A 107 4.208 11.854 -4.877 1.00 0.00 C
ATOM 810 C ALA A 107 3.004 12.748 -4.594 1.00 0.00 C
ATOM 811 CB ALA A 107 3.749 10.511 -5.439 1.00 0.00 C
ATOM 812 O ALA A 107 2.358 12.618 -3.552 1.00 0.00 O
ATOM 813 N PRO A 108 2.750 13.735 -5.350 1.00 0.00 N
ATOM 814 CA PRO A 108 1.593 14.609 -5.140 1.00 0.00 C
ATOM 815 C PRO A 108 0.271 13.845 -5.124 1.00 0.00 C
ATOM 816 CB PRO A 108 1.656 15.568 -6.331 1.00 0.00 C
ATOM 817 O PRO A 108 -0.730 14.348 -4.607 1.00 0.00 O
ATOM 818 CG PRO A 108 2.473 14.851 -7.356 1.00 0.00 C
ATOM 819 CD PRO A 108 3.398 13.901 -6.650 1.00 0.00 C
ATOM 820 N CYS A 109 0.245 12.652 -5.681 1.00 0.00 N
ATOM 821 CA CYS A 109 -1.009 11.911 -5.770 1.00 0.00 C
ATOM 822 C CYS A 109 -1.162 10.954 -4.594 1.00 0.00 C
ATOM 823 CB CYS A 109 -1.079 11.134 -7.084 1.00 0.00 C
ATOM 824 O CYS A 109 -2.174 10.261 -4.480 1.00 0.00 O
ATOM 825 SG CYS A 109 0.290 9.980 -7.322 1.00 0.00 S
ATOM 826 N TRP A 110 -0.068 10.925 -3.822 1.00 0.00 N
ATOM 827 CA TRP A 110 -0.125 10.100 -2.621 1.00 0.00 C
ATOM 828 C TRP A 110 -1.071 10.704 -1.589 1.00 0.00 C
ATOM 829 CB TRP A 110 1.272 9.934 -2.016 1.00 0.00 C
ATOM 830 O TRP A 110 -0.962 11.887 -1.255 1.00 0.00 O
ATOM 831 CG TRP A 110 1.322 8.997 -0.846 1.00 0.00 C
ATOM 832 CD1 TRP A 110 1.696 7.682 -0.859 1.00 0.00 C
ATOM 833 CD2 TRP A 110 0.980 9.304 0.509 1.00 0.00 C
ATOM 834 CE2 TRP A 110 1.172 8.127 1.266 1.00 0.00 C
ATOM 835 CE3 TRP A 110 0.531 10.462 1.158 1.00 0.00 C
ATOM 836 NE1 TRP A 110 1.608 7.153 0.408 1.00 0.00 N
ATOM 837 CH2 TRP A 110 0.491 9.222 3.250 1.00 0.00 C
ATOM 838 CZ2 TRP A 110 0.929 8.075 2.640 1.00 0.00 C
ATOM 839 CZ3 TRP A 110 0.290 10.409 2.526 1.00 0.00 C
ATOM 840 N ARG A 111 -2.102 9.880 -1.162 1.00 0.00 N
ATOM 841 CA ARG A 111 -3.086 10.357 -0.197 1.00 0.00 C
ATOM 842 C ARG A 111 -3.345 9.313 0.884 1.00 0.00 C
ATOM 843 CB ARG A 111 -4.397 10.720 -0.899 1.00 0.00 C
ATOM 844 O ARG A 111 -3.329 8.111 0.610 1.00 0.00 O
ATOM 845 CG ARG A 111 -5.466 11.263 0.034 1.00 0.00 C
ATOM 846 CD ARG A 111 -5.180 12.701 0.443 1.00 0.00 C
ATOM 847 NE ARG A 111 -6.289 13.277 1.200 1.00 0.00 N
ATOM 848 NH1 ARG A 111 -5.313 15.357 1.444 1.00 0.00 N
ATOM 849 NH2 ARG A 111 -7.384 14.946 2.335 1.00 0.00 N
ATOM 850 CZ ARG A 111 -6.326 14.525 1.658 1.00 0.00 C
ATOM 851 N CYS A 112 -3.365 9.888 2.033 1.00 0.00 N
ATOM 852 CA CYS A 112 -3.705 9.030 3.162 1.00 0.00 C
ATOM 853 C CYS A 112 -5.019 9.463 3.801 1.00 0.00 C
ATOM 854 CB CYS A 112 -2.589 9.051 4.206 1.00 0.00 C
ATOM 855 O CYS A 112 -5.318 10.657 3.866 1.00 0.00 O
ATOM 856 SG CYS A 112 -1.031 8.349 3.621 1.00 0.00 S
ATOM 857 N GLU A 113 -5.830 8.580 3.951 1.00 0.00 N
ATOM 858 CA GLU A 113 -7.053 8.822 4.710 1.00 0.00 C
ATOM 859 C GLU A 113 -7.031 8.080 6.044 1.00 0.00 C
ATOM 860 CB GLU A 113 -8.282 8.407 3.897 1.00 0.00 C
ATOM 861 O GLU A 113 -6.553 6.947 6.122 1.00 0.00 O
ATOM 862 CG GLU A 113 -8.500 9.241 2.643 1.00 0.00 C
ATOM 863 CD GLU A 113 -9.731 8.826 1.853 1.00 0.00 C
ATOM 864 OE1 GLU A 113 -10.458 7.909 2.299 1.00 0.00 O
ATOM 865 OE2 GLU A 113 -9.971 9.422 0.780 1.00 0.00 O
ATOM 866 N TYR A 114 -7.305 8.869 7.059 1.00 0.00 N
ATOM 867 CA TYR A 114 -7.411 8.262 8.381 1.00 0.00 C
ATOM 868 C TYR A 114 -8.671 7.412 8.491 1.00 0.00 C
ATOM 869 CB TYR A 114 -7.412 9.340 9.469 1.00 0.00 C
ATOM 870 O TYR A 114 -9.775 7.889 8.219 1.00 0.00 O
ATOM 871 CG TYR A 114 -7.392 8.785 10.872 1.00 0.00 C
ATOM 872 CD1 TYR A 114 -8.527 8.834 11.678 1.00 0.00 C
ATOM 873 CD2 TYR A 114 -6.238 8.213 11.396 1.00 0.00 C
ATOM 874 CE1 TYR A 114 -8.513 8.326 12.973 1.00 0.00 C
ATOM 875 CE2 TYR A 114 -6.212 7.702 12.690 1.00 0.00 C
ATOM 876 OH TYR A 114 -7.333 7.258 14.750 1.00 0.00 O
ATOM 877 CZ TYR A 114 -7.353 7.762 13.469 1.00 0.00 C
ATOM 878 N ASN A 115 -8.439 6.137 8.704 1.00 0.00 N
ATOM 879 CA ASN A 115 -9.527 5.202 8.972 1.00 0.00 C
ATOM 880 C ASN A 115 -9.770 5.039 10.469 1.00 0.00 C
ATOM 881 CB ASN A 115 -9.238 3.844 8.330 1.00 0.00 C
ATOM 882 O ASN A 115 -8.953 4.443 11.174 1.00 0.00 O
ATOM 883 CG ASN A 115 -10.442 2.922 8.345 1.00 0.00 C
ATOM 884 ND2 ASN A 115 -10.511 2.021 7.373 1.00 0.00 N
ATOM 885 OD1 ASN A 115 -11.302 3.020 9.224 1.00 0.00 O
ATOM 886 N ALA A 116 -10.796 5.699 10.920 1.00 0.00 N
ATOM 887 CA ALA A 116 -11.108 5.723 12.347 1.00 0.00 C
ATOM 888 C ALA A 116 -11.283 4.310 12.894 1.00 0.00 C
ATOM 889 CB ALA A 116 -12.366 6.549 12.603 1.00 0.00 C
ATOM 890 O ALA A 116 -10.898 4.025 14.031 1.00 0.00 O
ATOM 891 N ASP A 117 -11.725 3.414 12.007 1.00 0.00 N
ATOM 892 CA ASP A 117 -11.929 2.033 12.433 1.00 0.00 C
ATOM 893 C ASP A 117 -10.595 1.313 12.619 1.00 0.00 C
ATOM 894 CB ASP A 117 -12.796 1.281 11.421 1.00 0.00 C
ATOM 895 O ASP A 117 -10.432 0.529 13.557 1.00 0.00 O
ATOM 896 CG ASP A 117 -14.225 1.793 11.369 1.00 0.00 C
ATOM 897 OD1 ASP A 117 -14.898 1.618 10.331 1.00 0.00 O
ATOM 898 OD2 ASP A 117 -14.681 2.378 12.375 1.00 0.00 O
ATOM 899 N LEU A 118 -9.664 1.666 11.738 1.00 0.00 N
ATOM 900 CA LEU A 118 -8.349 1.035 11.785 1.00 0.00 C
ATOM 901 C LEU A 118 -7.364 1.891 12.575 1.00 0.00 C
ATOM 902 CB LEU A 118 -7.816 0.800 10.369 1.00 0.00 C
ATOM 903 O LEU A 118 -6.231 1.472 12.822 1.00 0.00 O
ATOM 904 CG LEU A 118 -8.639 -0.135 9.481 1.00 0.00 C
ATOM 905 CD1 LEU A 118 -8.022 -0.225 8.090 1.00 0.00 C
ATOM 906 CD2 LEU A 118 -8.746 -1.518 10.115 1.00 0.00 C
ATOM 907 N LYS A 119 -7.828 3.091 12.895 1.00 0.00 N
ATOM 908 CA LYS A 119 -6.988 4.069 13.580 1.00 0.00 C
ATOM 909 C LYS A 119 -5.640 4.222 12.882 1.00 0.00 C
ATOM 910 CB LYS A 119 -6.780 3.668 15.041 1.00 0.00 C
ATOM 911 O LYS A 119 -4.596 4.257 13.537 1.00 0.00 O
ATOM 912 CG LYS A 119 -8.064 3.604 15.855 1.00 0.00 C
ATOM 913 CD LYS A 119 -7.786 3.255 17.311 1.00 0.00 C
ATOM 914 CE LYS A 119 -9.062 3.263 18.143 1.00 0.00 C
ATOM 915 NZ LYS A 119 -8.786 2.979 19.583 1.00 0.00 N
ATOM 916 N HIS A 120 -5.544 4.099 11.731 1.00 0.00 N
ATOM 917 CA HIS A 120 -4.341 4.353 10.946 1.00 0.00 C
ATOM 918 C HIS A 120 -4.690 4.898 9.565 1.00 0.00 C
ATOM 919 CB HIS A 120 -3.510 3.075 10.811 1.00 0.00 C
ATOM 920 O HIS A 120 -5.853 4.869 9.156 1.00 0.00 O
ATOM 921 CG HIS A 120 -4.217 1.973 10.089 1.00 0.00 C
ATOM 922 CD2 HIS A 120 -4.107 1.532 8.813 1.00 0.00 C
ATOM 923 ND1 HIS A 120 -5.174 1.183 10.689 1.00 0.00 N
ATOM 924 CE1 HIS A 120 -5.622 0.301 9.811 1.00 0.00 C
ATOM 925 NE2 HIS A 120 -4.990 0.491 8.666 1.00 0.00 N
ATOM 926 N ASP A 121 -3.704 5.475 9.017 1.00 0.00 N
ATOM 927 CA ASP A 121 -3.873 6.009 7.669 1.00 0.00 C
ATOM 928 C ASP A 121 -3.838 4.892 6.628 1.00 0.00 C
ATOM 929 CB ASP A 121 -2.792 7.047 7.363 1.00 0.00 C
ATOM 930 O ASP A 121 -3.053 3.949 6.747 1.00 0.00 O
ATOM 931 CG ASP A 121 -2.917 8.301 8.210 1.00 0.00 C
ATOM 932 OD1 ASP A 121 -1.936 9.069 8.312 1.00 0.00 O
ATOM 933 OD2 ASP A 121 -4.006 8.521 8.784 1.00 0.00 O
ATOM 934 N VAL A 122 -4.829 4.935 5.875 1.00 0.00 N
ATOM 935 CA VAL A 122 -4.775 4.123 4.663 1.00 0.00 C
ATOM 936 C VAL A 122 -4.276 4.971 3.495 1.00 0.00 C
ATOM 937 CB VAL A 122 -6.154 3.511 4.328 1.00 0.00 C
ATOM 938 O VAL A 122 -4.857 6.013 3.184 1.00 0.00 O
ATOM 939 CG1 VAL A 122 -6.063 2.625 3.087 1.00 0.00 C
ATOM 940 CG2 VAL A 122 -6.688 2.717 5.518 1.00 0.00 C
ATOM 941 N CYS A 123 -3.142 4.531 3.102 1.00 0.00 N
ATOM 942 CA CYS A 123 -2.472 5.318 2.073 1.00 0.00 C
ATOM 943 C CYS A 123 -2.628 4.669 0.702 1.00 0.00 C
ATOM 944 CB CYS A 123 -0.988 5.481 2.403 1.00 0.00 C
ATOM 945 O CYS A 123 -2.671 3.443 0.593 1.00 0.00 O
ATOM 946 SG CYS A 123 -0.681 6.285 3.991 1.00 0.00 S
ATOM 947 N GLY A 124 -2.924 5.462 -0.260 1.00 0.00 N
ATOM 948 CA GLY A 124 -2.940 5.028 -1.648 1.00 0.00 C
ATOM 949 C GLY A 124 -2.699 6.159 -2.630 1.00 0.00 C
ATOM 950 O GLY A 124 -2.463 7.299 -2.225 1.00 0.00 O
ATOM 951 N CYS A 125 -2.378 5.820 -3.813 1.00 0.00 N
ATOM 952 CA CYS A 125 -2.283 6.770 -4.916 1.00 0.00 C
ATOM 953 C CYS A 125 -3.667 7.160 -5.421 1.00 0.00 C
ATOM 954 CB CYS A 125 -1.458 6.183 -6.061 1.00 0.00 C
ATOM 955 O CYS A 125 -4.425 6.307 -5.886 1.00 0.00 O
ATOM 956 SG CYS A 125 0.275 5.900 -5.639 1.00 0.00 S
ATOM 957 N GLU A 126 -4.004 8.323 -5.203 1.00 0.00 N
ATOM 958 CA GLU A 126 -5.332 8.779 -5.604 1.00 0.00 C
ATOM 959 C GLU A 126 -5.243 9.988 -6.530 1.00 0.00 C
ATOM 960 CB GLU A 126 -6.177 9.119 -4.374 1.00 0.00 C
ATOM 961 O GLU A 126 -5.752 11.064 -6.206 1.00 0.00 O
ATOM 962 CG GLU A 126 -6.467 7.924 -3.478 1.00 0.00 C
ATOM 963 CD GLU A 126 -7.488 6.964 -4.068 1.00 0.00 C
ATOM 964 OE1 GLU A 126 -8.228 7.361 -4.997 1.00 0.00 O
ATOM 965 OE2 GLU A 126 -7.550 5.807 -3.597 1.00 0.00 O
ATOM 966 N CYS A 127 -4.822 9.841 -7.699 1.00 0.00 N
ATOM 967 CA CYS A 127 -4.615 10.948 -8.626 1.00 0.00 C
ATOM 968 C CYS A 127 -5.940 11.598 -9.005 1.00 0.00 C
ATOM 969 CB CYS A 127 -3.895 10.466 -9.885 1.00 0.00 C
ATOM 970 O CYS A 127 -5.987 12.790 -9.312 1.00 0.00 O
ATOM 971 SG CYS A 127 -2.217 9.868 -9.581 1.00 0.00 S
ATOM 972 N SER A 128 -6.846 10.833 -8.955 1.00 0.00 N
ATOM 973 CA SER A 128 -8.150 11.305 -9.408 1.00 0.00 C
ATOM 974 C SER A 128 -8.755 12.293 -8.417 1.00 0.00 C
ATOM 975 CB SER A 128 -9.104 10.128 -9.616 1.00 0.00 C
ATOM 976 O SER A 128 -9.642 13.073 -8.772 1.00 0.00 O
ATOM 977 OG SER A 128 -9.249 9.381 -8.420 1.00 0.00 O
ATOM 978 N LYS A 129 -8.286 12.254 -7.213 1.00 0.00 N
ATOM 979 CA LYS A 129 -8.887 13.076 -6.166 1.00 0.00 C
ATOM 980 C LYS A 129 -8.020 14.294 -5.859 1.00 0.00 C
ATOM 981 CB LYS A 129 -9.104 12.253 -4.896 1.00 0.00 C
ATOM 982 O LYS A 129 -8.420 15.169 -5.089 1.00 0.00 O
ATOM 983 CG LYS A 129 -10.151 11.158 -5.039 1.00 0.00 C
ATOM 984 CD LYS A 129 -10.395 10.441 -3.717 1.00 0.00 C
ATOM 985 CE LYS A 129 -11.490 9.392 -3.843 1.00 0.00 C
ATOM 986 NZ LYS A 129 -11.820 8.774 -2.524 1.00 0.00 N
ATOM 987 N LEU A 130 -6.820 14.391 -6.394 1.00 0.00 N
ATOM 988 CA LEU A 130 -5.922 15.506 -6.110 1.00 0.00 C
ATOM 989 C LEU A 130 -6.255 16.708 -6.987 1.00 0.00 C
ATOM 990 CB LEU A 130 -4.465 15.089 -6.326 1.00 0.00 C
ATOM 991 O LEU A 130 -6.713 16.548 -8.120 1.00 0.00 O
ATOM 992 CG LEU A 130 -3.879 14.117 -5.300 1.00 0.00 C
ATOM 993 CD1 LEU A 130 -2.476 13.689 -5.718 1.00 0.00 C
ATOM 994 CD2 LEU A 130 -3.859 14.751 -3.913 1.00 0.00 C
ATOM 995 N PRO A 131 -6.218 17.878 -6.321 1.00 0.00 N
ATOM 996 CA PRO A 131 -6.403 19.088 -7.125 1.00 0.00 C
ATOM 997 C PRO A 131 -5.423 19.176 -8.293 1.00 0.00 C
ATOM 998 CB PRO A 131 -6.159 20.219 -6.123 1.00 0.00 C
ATOM 999 O PRO A 131 -4.287 18.706 -8.188 1.00 0.00 O
ATOM 1000 CG PRO A 131 -5.279 19.617 -5.075 1.00 0.00 C
ATOM 1001 CD PRO A 131 -5.586 18.150 -4.979 1.00 0.00 C
ATOM 1002 N CYS A 132 -5.915 19.530 -9.527 1.00 0.00 N
ATOM 1003 CA CYS A 132 -5.087 19.711 -10.714 1.00 0.00 C
ATOM 1004 C CYS A 132 -4.132 20.886 -10.540 1.00 0.00 C
ATOM 1005 CB CYS A 132 -5.960 19.930 -11.949 1.00 0.00 C
ATOM 1006 O CYS A 132 -4.531 22.042 -10.690 1.00 0.00 O
ATOM 1007 SG CYS A 132 -6.896 18.468 -12.448 1.00 0.00 S
ATOM 1008 N ASN A 133 -3.080 20.705 -9.927 1.00 0.00 N
ATOM 1009 CA ASN A 133 -2.027 21.708 -9.810 1.00 0.00 C
ATOM 1010 C ASN A 133 -0.764 21.283 -10.553 1.00 0.00 C
ATOM 1011 CB ASN A 133 -1.710 21.986 -8.339 1.00 0.00 C
ATOM 1012 O ASN A 133 -0.740 20.230 -11.194 1.00 0.00 O
ATOM 1013 CG ASN A 133 -1.260 20.744 -7.595 1.00 0.00 C
ATOM 1014 ND2 ASN A 133 -1.758 20.570 -6.376 1.00 0.00 N
ATOM 1015 OD1 ASN A 133 -0.470 19.949 -8.110 1.00 0.00 O
ATOM 1016 N ASP A 134 0.201 22.148 -10.651 1.00 0.00 N
ATOM 1017 CA ASP A 134 1.408 21.962 -11.451 1.00 0.00 C
ATOM 1018 C ASP A 134 2.162 20.705 -11.023 1.00 0.00 C
ATOM 1019 CB ASP A 134 2.320 23.185 -11.338 1.00 0.00 C
ATOM 1020 O ASP A 134 2.999 20.192 -11.768 1.00 0.00 O
ATOM 1021 CG ASP A 134 1.789 24.392 -12.091 1.00 0.00 C
ATOM 1022 OD1 ASP A 134 2.250 25.525 -11.832 1.00 0.00 O
ATOM 1023 OD2 ASP A 134 0.898 24.210 -12.950 1.00 0.00 O
ATOM 1024 N GLU A 135 1.732 20.132 -9.899 1.00 0.00 N
ATOM 1025 CA GLU A 135 2.429 18.946 -9.410 1.00 0.00 C
ATOM 1026 C GLU A 135 1.714 17.669 -9.840 1.00 0.00 C
ATOM 1027 CB GLU A 135 2.559 18.988 -7.885 1.00 0.00 C
ATOM 1028 O GLU A 135 2.282 16.577 -9.766 1.00 0.00 O
ATOM 1029 CG GLU A 135 3.439 20.120 -7.374 1.00 0.00 C
ATOM 1030 CD GLU A 135 3.561 20.146 -5.859 1.00 0.00 C
ATOM 1031 OE1 GLU A 135 2.885 19.340 -5.181 1.00 0.00 O
ATOM 1032 OE2 GLU A 135 4.339 20.981 -5.346 1.00 0.00 O
ATOM 1033 N HIS A 136 0.480 17.885 -10.293 1.00 0.00 N
ATOM 1034 CA HIS A 136 -0.314 16.733 -10.704 1.00 0.00 C
ATOM 1035 C HIS A 136 0.053 16.287 -12.116 1.00 0.00 C
ATOM 1036 CB HIS A 136 -1.807 17.057 -10.628 1.00 0.00 C
ATOM 1037 O HIS A 136 0.114 17.107 -13.035 1.00 0.00 O
ATOM 1038 CG HIS A 136 -2.685 15.846 -10.645 1.00 0.00 C
ATOM 1039 CD2 HIS A 136 -3.469 15.303 -9.684 1.00 0.00 C
ATOM 1040 ND1 HIS A 136 -2.822 15.042 -11.756 1.00 0.00 N
ATOM 1041 CE1 HIS A 136 -3.655 14.054 -11.476 1.00 0.00 C
ATOM 1042 NE2 HIS A 136 -4.062 14.189 -10.225 1.00 0.00 N
ATOM 1043 N PRO A 137 0.226 15.184 -12.322 1.00 0.00 N
ATOM 1044 CA PRO A 137 0.690 14.688 -13.619 1.00 0.00 C
ATOM 1045 C PRO A 137 -0.331 14.908 -14.734 1.00 0.00 C
ATOM 1046 CB PRO A 137 0.910 13.194 -13.368 1.00 0.00 C
ATOM 1047 O PRO A 137 0.032 14.929 -15.913 1.00 0.00 O
ATOM 1048 CG PRO A 137 0.170 12.907 -12.101 1.00 0.00 C
ATOM 1049 CD PRO A 137 0.003 14.193 -11.344 1.00 0.00 C
ATOM 1050 N CYS A 138 -1.650 15.096 -14.399 1.00 0.00 N
ATOM 1051 CA CYS A 138 -2.702 15.293 -15.390 1.00 0.00 C
ATOM 1052 C CYS A 138 -2.947 16.776 -15.639 1.00 0.00 C
ATOM 1053 CB CYS A 138 -3.998 14.621 -14.937 1.00 0.00 C
ATOM 1054 O CYS A 138 -3.870 17.144 -16.368 1.00 0.00 O
ATOM 1055 SG CYS A 138 -3.887 12.822 -14.830 1.00 0.00 S
ATOM 1056 N TYR A 139 -2.050 17.530 -14.923 1.00 0.00 N
ATOM 1057 CA TYR A 139 -2.147 18.977 -15.082 1.00 0.00 C
ATOM 1058 C TYR A 139 -1.580 19.417 -16.427 1.00 0.00 C
ATOM 1059 CB TYR A 139 -1.411 19.693 -13.946 1.00 0.00 C
ATOM 1060 O TYR A 139 -0.470 19.029 -16.796 1.00 0.00 O
ATOM 1061 CG TYR A 139 -1.400 21.197 -14.083 1.00 0.00 C
ATOM 1062 CD1 TYR A 139 -0.320 21.854 -14.668 1.00 0.00 C
ATOM 1063 CD2 TYR A 139 -2.468 21.962 -13.627 1.00 0.00 C
ATOM 1064 CE1 TYR A 139 -0.305 23.239 -14.795 1.00 0.00 C
ATOM 1065 CE2 TYR A 139 -2.463 23.348 -13.748 1.00 0.00 C
ATOM 1066 OH TYR A 139 -1.369 25.348 -14.456 1.00 0.00 O
ATOM 1067 CZ TYR A 139 -1.379 23.976 -14.333 1.00 0.00 C
ATOM 1068 N ARG A 140 -2.489 20.100 -17.284 1.00 0.00 N
ATOM 1069 CA ARG A 140 -2.036 20.668 -18.550 1.00 0.00 C
ATOM 1070 C ARG A 140 -2.355 22.157 -18.626 1.00 0.00 C
ATOM 1071 CB ARG A 140 -2.678 19.934 -19.729 1.00 0.00 C
ATOM 1072 O ARG A 140 -3.435 22.589 -18.217 1.00 0.00 O
ATOM 1073 CG ARG A 140 -2.260 18.477 -19.849 1.00 0.00 C
ATOM 1074 CD ARG A 140 -2.856 17.819 -21.086 1.00 0.00 C
ATOM 1075 NE ARG A 140 -2.303 16.486 -21.307 1.00 0.00 N
ATOM 1076 NH1 ARG A 140 -1.510 16.942 -23.429 1.00 0.00 N
ATOM 1077 NH2 ARG A 140 -1.212 14.863 -22.510 1.00 0.00 N
ATOM 1078 CZ ARG A 140 -1.676 16.100 -22.415 1.00 0.00 C
ATOM 1079 N LYS A 141 -1.270 22.911 -18.875 1.00 0.00 N
ATOM 1080 CA LYS A 141 -1.432 24.343 -19.105 1.00 0.00 C
ATOM 1081 C LYS A 141 -1.210 24.693 -20.574 1.00 0.00 C
ATOM 1082 CB LYS A 141 -0.468 25.141 -18.226 1.00 0.00 C
ATOM 1083 O LYS A 141 -0.111 24.513 -21.101 1.00 0.00 O
ATOM 1084 CG LYS A 141 -0.749 26.636 -18.196 1.00 0.00 C
ATOM 1085 CD LYS A 141 0.167 27.359 -17.217 1.00 0.00 C
ATOM 1086 CE LYS A 141 -0.124 28.853 -17.175 1.00 0.00 C
ATOM 1087 NZ LYS A 141 0.783 29.568 -16.230 1.00 0.00 N
ATOM 1088 N GLU A 142 -2.285 24.849 -21.311 1.00 0.00 N
ATOM 1089 CA GLU A 142 -2.217 25.247 -22.713 1.00 0.00 C
ATOM 1090 C GLU A 142 -2.920 26.583 -22.942 1.00 0.00 C
ATOM 1091 CB GLU A 142 -2.832 24.169 -23.609 1.00 0.00 C
ATOM 1092 O GLU A 142 -4.113 26.718 -22.665 1.00 0.00 O
ATOM 1093 CG GLU A 142 -2.588 24.391 -25.095 1.00 0.00 C
ATOM 1094 CD GLU A 142 -3.160 23.287 -25.969 1.00 0.00 C
ATOM 1095 OE1 GLU A 142 -3.890 22.415 -25.445 1.00 0.00 O
ATOM 1096 OE2 GLU A 142 -2.875 23.292 -27.187 1.00 0.00 O
ATOM 1097 N GLY A 143 -2.182 27.579 -23.469 1.00 0.00 N
ATOM 1098 CA GLY A 143 -2.758 28.882 -23.764 1.00 0.00 C
ATOM 1099 C GLY A 143 -3.342 29.566 -22.543 1.00 0.00 C
ATOM 1100 O GLY A 143 -4.385 30.217 -22.629 1.00 0.00 O
ATOM 1101 N GLY A 144 -2.777 29.290 -21.354 1.00 0.00 N
ATOM 1102 CA GLY A 144 -3.245 29.947 -20.144 1.00 0.00 C
ATOM 1103 C GLY A 144 -4.395 29.217 -19.476 1.00 0.00 C
ATOM 1104 O GLY A 144 -4.892 29.651 -18.435 1.00 0.00 O
ATOM 1105 N VAL A 145 -4.936 28.140 -20.164 1.00 0.00 N
ATOM 1106 CA VAL A 145 -6.039 27.365 -19.605 1.00 0.00 C
ATOM 1107 C VAL A 145 -5.504 26.079 -18.980 1.00 0.00 C
ATOM 1108 CB VAL A 145 -7.101 27.035 -20.678 1.00 0.00 C
ATOM 1109 O VAL A 145 -4.666 25.395 -19.573 1.00 0.00 O
ATOM 1110 CG1 VAL A 145 -8.253 26.236 -20.071 1.00 0.00 C
ATOM 1111 CG2 VAL A 145 -7.619 28.316 -21.328 1.00 0.00 C
ATOM 1112 N VAL A 146 -5.959 25.837 -17.763 1.00 0.00 N
ATOM 1113 CA VAL A 146 -5.574 24.626 -17.045 1.00 0.00 C
ATOM 1114 C VAL A 146 -6.593 23.521 -17.311 1.00 0.00 C
ATOM 1115 CB VAL A 146 -5.450 24.882 -15.526 1.00 0.00 C
ATOM 1116 O VAL A 146 -7.803 23.758 -17.264 1.00 0.00 O
ATOM 1117 CG1 VAL A 146 -5.098 23.592 -14.788 1.00 0.00 C
ATOM 1118 CG2 VAL A 146 -4.405 25.962 -15.251 1.00 0.00 C
ATOM 1119 N SER A 147 -6.150 22.494 -17.818 1.00 0.00 N
ATOM 1120 CA SER A 147 -7.007 21.324 -17.979 1.00 0.00 C
ATOM 1121 C SER A 147 -6.522 20.161 -17.121 1.00 0.00 C
ATOM 1122 CB SER A 147 -7.062 20.898 -19.447 1.00 0.00 C
ATOM 1123 O SER A 147 -5.316 19.946 -16.982 1.00 0.00 O
ATOM 1124 OG SER A 147 -7.912 19.776 -19.614 1.00 0.00 O
ATOM 1125 N CYS A 148 -7.409 19.637 -16.271 1.00 0.00 N
ATOM 1126 CA CYS A 148 -7.135 18.448 -15.471 1.00 0.00 C
ATOM 1127 C CYS A 148 -7.876 17.237 -16.024 1.00 0.00 C
ATOM 1128 CB CYS A 148 -7.534 18.680 -14.014 1.00 0.00 C
ATOM 1129 O CYS A 148 -8.941 16.873 -15.523 1.00 0.00 O
ATOM 1130 SG CYS A 148 -6.884 17.438 -12.875 1.00 0.00 S
ATOM 1131 N ASP A 149 -7.699 16.869 -17.159 1.00 0.00 N
ATOM 1132 CA ASP A 149 -8.393 15.760 -17.806 1.00 0.00 C
ATOM 1133 C ASP A 149 -7.445 14.590 -18.056 1.00 0.00 C
ATOM 1134 CB ASP A 149 -9.023 16.217 -19.124 1.00 0.00 C
ATOM 1135 O ASP A 149 -6.548 14.679 -18.896 1.00 0.00 O
ATOM 1136 CG ASP A 149 -9.976 15.192 -19.713 1.00 0.00 C
ATOM 1137 OD1 ASP A 149 -10.762 15.540 -20.620 1.00 0.00 O
ATOM 1138 OD2 ASP A 149 -9.941 14.025 -19.265 1.00 0.00 O
ATOM 1139 N CYS A 150 -7.567 13.519 -17.222 1.00 0.00 N
ATOM 1140 CA CYS A 150 -6.727 12.334 -17.354 1.00 0.00 C
ATOM 1141 C CYS A 150 -7.054 11.573 -18.634 1.00 0.00 C
ATOM 1142 CB CYS A 150 -6.900 11.416 -16.145 1.00 0.00 C
ATOM 1143 O CYS A 150 -6.244 10.777 -19.112 1.00 0.00 O
ATOM 1144 SG CYS A 150 -6.406 12.171 -14.581 1.00 0.00 S
ATOM 1145 N LYS A 151 -8.188 11.835 -19.161 1.00 0.00 N
ATOM 1146 CA LYS A 151 -8.679 11.063 -20.298 1.00 0.00 C
ATOM 1147 C LYS A 151 -8.050 11.543 -21.603 1.00 0.00 C
ATOM 1148 CB LYS A 151 -10.204 11.151 -20.388 1.00 0.00 C
ATOM 1149 O LYS A 151 -7.990 10.796 -22.581 1.00 0.00 O
ATOM 1150 CG LYS A 151 -10.931 10.505 -19.219 1.00 0.00 C
ATOM 1151 CD LYS A 151 -12.443 10.620 -19.368 1.00 0.00 C
ATOM 1152 CE LYS A 151 -13.172 9.972 -18.199 1.00 0.00 C
ATOM 1153 NZ LYS A 151 -14.653 10.132 -18.313 1.00 0.00 N
ATOM 1154 N THR A 152 -7.674 12.782 -21.597 1.00 0.00 N
ATOM 1155 CA THR A 152 -7.207 13.367 -22.850 1.00 0.00 C
ATOM 1156 C THR A 152 -5.688 13.279 -22.954 1.00 0.00 C
ATOM 1157 CB THR A 152 -7.649 14.836 -22.979 1.00 0.00 C
ATOM 1158 O THR A 152 -5.115 13.562 -24.008 1.00 0.00 O
ATOM 1159 CG2 THR A 152 -9.168 14.950 -23.052 1.00 0.00 C
ATOM 1160 OG1 THR A 152 -7.180 15.572 -21.843 1.00 0.00 O
ATOM 1161 N ILE A 153 -5.064 12.924 -21.810 1.00 0.00 N
ATOM 1162 CA ILE A 153 -3.608 12.834 -21.820 1.00 0.00 C
ATOM 1163 C ILE A 153 -3.181 11.435 -22.259 1.00 0.00 C
ATOM 1164 CB ILE A 153 -3.011 13.167 -20.435 1.00 0.00 C
ATOM 1165 O ILE A 153 -3.826 10.444 -21.909 1.00 0.00 O
ATOM 1166 CG1 ILE A 153 -3.390 14.593 -20.018 1.00 0.00 C
ATOM 1167 CG2 ILE A 153 -1.490 12.986 -20.444 1.00 0.00 C
ATOM 1168 CD1 ILE A 153 -2.744 15.679 -20.868 1.00 0.00 C
ATOM 1169 N THR A 154 -2.270 11.363 -23.110 1.00 0.00 N
ATOM 1170 CA THR A 154 -1.713 10.090 -23.553 1.00 0.00 C
ATOM 1171 C THR A 154 -1.160 9.301 -22.370 1.00 0.00 C
ATOM 1172 CB THR A 154 -0.603 10.299 -24.599 1.00 0.00 C
ATOM 1173 O THR A 154 -0.336 9.812 -21.607 1.00 0.00 O
ATOM 1174 CG2 THR A 154 -0.102 8.965 -25.144 1.00 0.00 C
ATOM 1175 OG1 THR A 154 -1.117 11.082 -25.683 1.00 0.00 O
ATOM 1176 N CYS A 155 -1.859 8.148 -22.092 1.00 0.00 N
ATOM 1177 CA CYS A 155 -1.409 7.282 -21.008 1.00 0.00 C
ATOM 1178 C CYS A 155 -0.060 6.653 -21.338 1.00 0.00 C
ATOM 1179 CB CYS A 155 -2.439 6.187 -20.734 1.00 0.00 C
ATOM 1180 O CYS A 155 0.086 5.991 -22.367 1.00 0.00 O
ATOM 1181 SG CYS A 155 -4.010 6.809 -20.095 1.00 0.00 S
ATOM 1182 N ASN A 156 0.893 7.176 -20.743 1.00 0.00 N
ATOM 1183 CA ASN A 156 2.201 6.536 -20.836 1.00 0.00 C
ATOM 1184 C ASN A 156 2.611 5.904 -19.509 1.00 0.00 C
ATOM 1185 CB ASN A 156 3.259 7.541 -21.294 1.00 0.00 C
ATOM 1186 O ASN A 156 1.841 5.916 -18.546 1.00 0.00 O
ATOM 1187 CG ASN A 156 3.393 8.721 -20.351 1.00 0.00 C
ATOM 1188 ND2 ASN A 156 3.554 9.913 -20.912 1.00 0.00 N
ATOM 1189 OD1 ASN A 156 3.352 8.561 -19.128 1.00 0.00 O
ATOM 1190 N GLU A 157 3.624 5.165 -19.538 1.00 0.00 N
ATOM 1191 CA GLU A 157 4.078 4.402 -18.379 1.00 0.00 C
ATOM 1192 C GLU A 157 4.196 5.291 -17.145 1.00 0.00 C
ATOM 1193 CB GLU A 157 5.421 3.727 -18.672 1.00 0.00 C
ATOM 1194 O GLU A 157 4.169 4.799 -16.014 1.00 0.00 O
ATOM 1195 CG GLU A 157 5.336 2.611 -19.703 1.00 0.00 C
ATOM 1196 CD GLU A 157 6.670 1.925 -19.955 1.00 0.00 C
ATOM 1197 OE1 GLU A 157 7.660 2.250 -19.261 1.00 0.00 O
ATOM 1198 OE2 GLU A 157 6.725 1.058 -20.855 1.00 0.00 O
ATOM 1199 N ASP A 158 4.203 6.614 -17.357 1.00 0.00 N
ATOM 1200 CA ASP A 158 4.344 7.540 -16.237 1.00 0.00 C
ATOM 1201 C ASP A 158 2.979 8.001 -15.731 1.00 0.00 C
ATOM 1202 CB ASP A 158 5.190 8.748 -16.643 1.00 0.00 C
ATOM 1203 O ASP A 158 2.882 8.629 -14.675 1.00 0.00 O
ATOM 1204 CG ASP A 158 6.638 8.390 -16.927 1.00 0.00 C
ATOM 1205 OD1 ASP A 158 7.251 8.999 -17.830 1.00 0.00 O
ATOM 1206 OD2 ASP A 158 7.169 7.487 -16.244 1.00 0.00 O
ATOM 1207 N HIS A 159 2.048 7.688 -16.589 1.00 0.00 N
ATOM 1208 CA HIS A 159 0.697 8.104 -16.230 1.00 0.00 C
ATOM 1209 C HIS A 159 0.098 7.180 -15.176 1.00 0.00 C
ATOM 1210 CB HIS A 159 -0.199 8.139 -17.469 1.00 0.00 C
ATOM 1211 O HIS A 159 0.148 5.956 -15.317 1.00 0.00 O
ATOM 1212 CG HIS A 159 -1.463 8.914 -17.273 1.00 0.00 C
ATOM 1213 CD2 HIS A 159 -1.859 10.110 -17.769 1.00 0.00 C
ATOM 1214 ND1 HIS A 159 -2.495 8.466 -16.477 1.00 0.00 N
ATOM 1215 CE1 HIS A 159 -3.474 9.356 -16.493 1.00 0.00 C
ATOM 1216 NE2 HIS A 159 -3.113 10.363 -17.270 1.00 0.00 N
ATOM 1217 N PRO A 160 -0.393 7.607 -14.171 1.00 0.00 N
ATOM 1218 CA PRO A 160 -0.882 6.789 -13.059 1.00 0.00 C
ATOM 1219 C PRO A 160 -2.041 5.880 -13.461 1.00 0.00 C
ATOM 1220 CB PRO A 160 -1.334 7.828 -12.030 1.00 0.00 C
ATOM 1221 O PRO A 160 -2.326 4.896 -12.773 1.00 0.00 O
ATOM 1222 CG PRO A 160 -1.619 9.058 -12.828 1.00 0.00 C
ATOM 1223 CD PRO A 160 -0.678 9.096 -13.998 1.00 0.00 C
ATOM 1224 N CYS A 161 -2.737 6.193 -14.475 1.00 0.00 N
ATOM 1225 CA CYS A 161 -3.885 5.408 -14.913 1.00 0.00 C
ATOM 1226 C CYS A 161 -3.470 4.357 -15.936 1.00 0.00 C
ATOM 1227 CB CYS A 161 -4.960 6.317 -15.509 1.00 0.00 C
ATOM 1228 O CYS A 161 -4.312 3.621 -16.453 1.00 0.00 O
ATOM 1229 SG CYS A 161 -5.656 7.493 -14.328 1.00 0.00 S
ATOM 1230 N TYR A 162 -2.132 4.465 -16.183 1.00 0.00 N
ATOM 1231 CA TYR A 162 -1.573 3.516 -17.140 1.00 0.00 C
ATOM 1232 C TYR A 162 -1.452 2.127 -16.525 1.00 0.00 C
ATOM 1233 CB TYR A 162 -0.201 3.992 -17.629 1.00 0.00 C
ATOM 1234 O TYR A 162 -0.908 1.972 -15.429 1.00 0.00 O
ATOM 1235 CG TYR A 162 0.469 3.033 -18.583 1.00 0.00 C
ATOM 1236 CD1 TYR A 162 1.424 2.124 -18.131 1.00 0.00 C
ATOM 1237 CD2 TYR A 162 0.151 3.035 -19.936 1.00 0.00 C
ATOM 1238 CE1 TYR A 162 2.046 1.240 -19.007 1.00 0.00 C
ATOM 1239 CE2 TYR A 162 0.766 2.155 -20.821 1.00 0.00 C
ATOM 1240 OH TYR A 162 2.323 0.390 -21.219 1.00 0.00 O
ATOM 1241 CZ TYR A 162 1.710 1.263 -20.348 1.00 0.00 C
ATOM 1242 N HIS A 163 -2.235 1.147 -17.118 1.00 0.00 N
ATOM 1243 CA HIS A 163 -2.129 -0.243 -16.689 1.00 0.00 C
ATOM 1244 C HIS A 163 -1.553 -1.119 -17.797 1.00 0.00 C
ATOM 1245 CB HIS A 163 -3.496 -0.776 -16.256 1.00 0.00 C
ATOM 1246 O HIS A 163 -1.953 -1.002 -18.957 1.00 0.00 O
ATOM 1247 CG HIS A 163 -4.058 -0.081 -15.057 1.00 0.00 C
ATOM 1248 CD2 HIS A 163 -5.018 0.867 -14.948 1.00 0.00 C
ATOM 1249 ND1 HIS A 163 -3.625 -0.342 -13.775 1.00 0.00 N
ATOM 1250 CE1 HIS A 163 -4.297 0.419 -12.926 1.00 0.00 C
ATOM 1251 NE2 HIS A 163 -5.148 1.162 -13.613 1.00 0.00 N
ATOM 1252 N SER A 164 -0.416 -1.652 -17.433 1.00 0.00 N
ATOM 1253 CA SER A 164 0.122 -2.646 -18.356 1.00 0.00 C
ATOM 1254 C SER A 164 -0.175 -4.063 -17.877 1.00 0.00 C
ATOM 1255 CB SER A 164 1.630 -2.462 -18.523 1.00 0.00 C
ATOM 1256 O SER A 164 -0.055 -4.360 -16.687 1.00 0.00 O
ATOM 1257 OG SER A 164 2.304 -2.686 -17.297 1.00 0.00 O
ATOM 1258 N TYR A 165 -0.841 -4.799 -18.656 1.00 0.00 N
ATOM 1259 CA TYR A 165 -1.123 -6.182 -18.287 1.00 0.00 C
ATOM 1260 C TYR A 165 -0.783 -7.132 -19.429 1.00 0.00 C
ATOM 1261 CB TYR A 165 -2.594 -6.345 -17.894 1.00 0.00 C
ATOM 1262 O TYR A 165 -0.643 -6.705 -20.578 1.00 0.00 O
ATOM 1263 CG TYR A 165 -3.559 -6.039 -19.013 1.00 0.00 C
ATOM 1264 CD1 TYR A 165 -3.953 -4.730 -19.282 1.00 0.00 C
ATOM 1265 CD2 TYR A 165 -4.080 -7.058 -19.804 1.00 0.00 C
ATOM 1266 CE1 TYR A 165 -4.843 -4.444 -20.312 1.00 0.00 C
ATOM 1267 CE2 TYR A 165 -4.971 -6.783 -20.836 1.00 0.00 C
ATOM 1268 OH TYR A 165 -6.228 -5.197 -22.103 1.00 0.00 O
ATOM 1269 CZ TYR A 165 -5.346 -5.475 -21.082 1.00 0.00 C
ATOM 1270 N GLU A 166 -0.437 -8.271 -19.075 1.00 0.00 N
ATOM 1271 CA GLU A 166 -0.092 -9.311 -20.039 1.00 0.00 C
ATOM 1272 C GLU A 166 -1.292 -10.203 -20.342 1.00 0.00 C
ATOM 1273 CB GLU A 166 1.075 -10.158 -19.523 1.00 0.00 C
ATOM 1274 O GLU A 166 -1.951 -10.699 -19.426 1.00 0.00 O
ATOM 1275 CG GLU A 166 1.667 -11.091 -20.569 1.00 0.00 C
ATOM 1276 CD GLU A 166 2.944 -11.776 -20.108 1.00 0.00 C
ATOM 1277 OE1 GLU A 166 3.581 -11.289 -19.146 1.00 0.00 O
ATOM 1278 OE2 GLU A 166 3.310 -12.808 -20.713 1.00 0.00 O
ATOM 1279 N GLU A 167 -1.701 -10.268 -21.599 1.00 0.00 N
ATOM 1280 CA GLU A 167 -2.770 -11.135 -22.087 1.00 0.00 C
ATOM 1281 C GLU A 167 -2.310 -11.956 -23.288 1.00 0.00 C
ATOM 1282 CB GLU A 167 -4.006 -10.310 -22.455 1.00 0.00 C
ATOM 1283 O GLU A 167 -1.837 -11.400 -24.282 1.00 0.00 O
ATOM 1284 CG GLU A 167 -5.232 -11.150 -22.780 1.00 0.00 C
ATOM 1285 CD GLU A 167 -6.476 -10.318 -23.048 1.00 0.00 C
ATOM 1286 OE1 GLU A 167 -6.367 -9.075 -23.139 1.00 0.00 O
ATOM 1287 OE2 GLU A 167 -7.570 -10.915 -23.165 1.00 0.00 O
ATOM 1288 N ASP A 168 -2.308 -13.235 -23.226 1.00 0.00 N
ATOM 1289 CA ASP A 168 -1.919 -14.168 -24.278 1.00 0.00 C
ATOM 1290 C ASP A 168 -0.472 -13.938 -24.708 1.00 0.00 C
ATOM 1291 CB ASP A 168 -2.852 -14.039 -25.483 1.00 0.00 C
ATOM 1292 O ASP A 168 -0.162 -13.963 -25.901 1.00 0.00 O
ATOM 1293 CG ASP A 168 -4.284 -14.437 -25.170 1.00 0.00 C
ATOM 1294 OD1 ASP A 168 -5.222 -13.831 -25.730 1.00 0.00 O
ATOM 1295 OD2 ASP A 168 -4.475 -15.363 -24.352 1.00 0.00 O
ATOM 1296 N GLY A 169 0.378 -13.615 -23.661 1.00 0.00 N
ATOM 1297 CA GLY A 169 1.802 -13.483 -23.928 1.00 0.00 C
ATOM 1298 C GLY A 169 2.181 -12.123 -24.482 1.00 0.00 C
ATOM 1299 O GLY A 169 3.340 -11.889 -24.830 1.00 0.00 O
ATOM 1300 N VAL A 170 1.173 -11.220 -24.645 1.00 0.00 N
ATOM 1301 CA VAL A 170 1.451 -9.891 -25.180 1.00 0.00 C
ATOM 1302 C VAL A 170 1.131 -8.832 -24.128 1.00 0.00 C
ATOM 1303 CB VAL A 170 0.648 -9.620 -26.472 1.00 0.00 C
ATOM 1304 O VAL A 170 0.124 -8.932 -23.423 1.00 0.00 O
ATOM 1305 CG1 VAL A 170 0.954 -8.226 -27.016 1.00 0.00 C
ATOM 1306 CG2 VAL A 170 0.952 -10.686 -27.523 1.00 0.00 C
ATOM 1307 N THR A 171 2.053 -7.976 -23.977 1.00 0.00 N
ATOM 1308 CA THR A 171 1.846 -6.867 -23.053 1.00 0.00 C
ATOM 1309 C THR A 171 0.857 -5.859 -23.631 1.00 0.00 C
ATOM 1310 CB THR A 171 3.173 -6.158 -22.725 1.00 0.00 C
ATOM 1311 O THR A 171 1.042 -5.370 -24.747 1.00 0.00 O
ATOM 1312 CG2 THR A 171 2.958 -5.020 -21.732 1.00 0.00 C
ATOM 1313 OG1 THR A 171 4.087 -7.105 -22.158 1.00 0.00 O
ATOM 1314 N LYS A 172 -0.220 -5.669 -22.883 1.00 0.00 N
ATOM 1315 CA LYS A 172 -1.215 -4.669 -23.260 1.00 0.00 C
ATOM 1316 C LYS A 172 -1.232 -3.510 -22.267 1.00 0.00 C
ATOM 1317 CB LYS A 172 -2.604 -5.301 -23.351 1.00 0.00 C
ATOM 1318 O LYS A 172 -0.846 -3.673 -21.107 1.00 0.00 O
ATOM 1319 CG LYS A 172 -2.720 -6.393 -24.405 1.00 0.00 C
ATOM 1320 CD LYS A 172 -4.154 -6.886 -24.543 1.00 0.00 C
ATOM 1321 CE LYS A 172 -4.280 -7.941 -25.634 1.00 0.00 C
ATOM 1322 NZ LYS A 172 -5.700 -8.358 -25.841 1.00 0.00 N
ATOM 1323 N SER A 173 -1.325 -2.368 -22.806 1.00 0.00 N
ATOM 1324 CA SER A 173 -1.442 -1.178 -21.969 1.00 0.00 C
ATOM 1325 C SER A 173 -2.815 -0.530 -22.119 1.00 0.00 C
ATOM 1326 CB SER A 173 -0.350 -0.167 -22.320 1.00 0.00 C
ATOM 1327 O SER A 173 -3.418 -0.584 -23.193 1.00 0.00 O
ATOM 1328 OG SER A 173 -0.430 0.207 -23.684 1.00 0.00 O
ATOM 1329 N ASP A 174 -3.338 -0.380 -21.075 1.00 0.00 N
ATOM 1330 CA ASP A 174 -4.630 0.300 -21.062 1.00 0.00 C
ATOM 1331 C ASP A 174 -4.627 1.467 -20.077 1.00 0.00 C
ATOM 1332 CB ASP A 174 -5.749 -0.682 -20.712 1.00 0.00 C
ATOM 1333 O ASP A 174 -3.834 1.488 -19.134 1.00 0.00 O
ATOM 1334 CG ASP A 174 -7.118 -0.209 -21.168 1.00 0.00 C
ATOM 1335 OD1 ASP A 174 -8.137 -0.811 -20.767 1.00 0.00 O
ATOM 1336 OD2 ASP A 174 -7.178 0.774 -21.938 1.00 0.00 O
ATOM 1337 N CYS A 175 -5.254 2.474 -20.569 1.00 0.00 N
ATOM 1338 CA CYS A 175 -5.511 3.614 -19.696 1.00 0.00 C
ATOM 1339 C CYS A 175 -6.886 3.506 -19.049 1.00 0.00 C
ATOM 1340 CB CYS A 175 -5.407 4.922 -20.479 1.00 0.00 C
ATOM 1341 O CYS A 175 -7.906 3.530 -19.740 1.00 0.00 O
ATOM 1342 SG CYS A 175 -5.469 6.399 -19.441 1.00 0.00 S
ATOM 1343 N ASP A 176 -6.926 3.117 -17.897 1.00 0.00 N
ATOM 1344 CA ASP A 176 -8.216 2.947 -17.236 1.00 0.00 C
ATOM 1345 C ASP A 176 -8.579 4.181 -16.413 1.00 0.00 C
ATOM 1346 CB ASP A 176 -8.202 1.705 -16.343 1.00 0.00 C
ATOM 1347 O ASP A 176 -8.390 4.199 -15.195 1.00 0.00 O
ATOM 1348 CG ASP A 176 -9.574 1.352 -15.795 1.00 0.00 C
ATOM 1349 OD1 ASP A 176 -9.681 0.413 -14.978 1.00 0.00 O
ATOM 1350 OD2 ASP A 176 -10.557 2.018 -16.187 1.00 0.00 O
ATOM 1351 N CYS A 177 -8.999 5.207 -17.129 1.00 0.00 N
ATOM 1352 CA CYS A 177 -9.425 6.426 -16.450 1.00 0.00 C
ATOM 1353 C CYS A 177 -10.930 6.422 -16.214 1.00 0.00 C
ATOM 1354 CB CYS A 177 -9.030 7.658 -17.264 1.00 0.00 C
ATOM 1355 O CYS A 177 -11.489 7.406 -15.726 1.00 0.00 O
ATOM 1356 SG CYS A 177 -7.251 7.814 -17.535 1.00 0.00 S
ATOM 1357 N GLU A 178 -11.529 5.450 -16.815 1.00 0.00 N
ATOM 1358 CA GLU A 178 -12.986 5.385 -16.754 1.00 0.00 C
ATOM 1359 C GLU A 178 -13.473 5.263 -15.313 1.00 0.00 C
ATOM 1360 CB GLU A 178 -13.508 4.211 -17.586 1.00 0.00 C
ATOM 1361 O GLU A 178 -14.584 5.686 -14.990 1.00 0.00 O
ATOM 1362 CG GLU A 178 -13.379 4.417 -19.089 1.00 0.00 C
ATOM 1363 CD GLU A 178 -13.985 3.285 -19.903 1.00 0.00 C
ATOM 1364 OE1 GLU A 178 -14.377 2.254 -19.312 1.00 0.00 O
ATOM 1365 OE2 GLU A 178 -14.069 3.431 -21.143 1.00 0.00 O
ATOM 1366 N HIS A 179 -12.602 4.539 -14.596 1.00 0.00 N
ATOM 1367 CA HIS A 179 -13.083 4.370 -13.230 1.00 0.00 C
ATOM 1368 C HIS A 179 -12.913 5.654 -12.423 1.00 0.00 C
ATOM 1369 CB HIS A 179 -12.350 3.217 -12.542 1.00 0.00 C
ATOM 1370 O HIS A 179 -13.259 5.699 -11.241 1.00 0.00 O
ATOM 1371 CG HIS A 179 -12.672 1.874 -13.117 1.00 0.00 C
ATOM 1372 CD2 HIS A 179 -11.913 1.007 -13.828 1.00 0.00 C
ATOM 1373 ND1 HIS A 179 -13.911 1.286 -12.986 1.00 0.00 N
ATOM 1374 CE1 HIS A 179 -13.900 0.111 -13.593 1.00 0.00 C
ATOM 1375 NE2 HIS A 179 -12.700 -0.082 -14.113 1.00 0.00 N
ATOM 1376 N SER A 180 -12.761 6.762 -13.153 1.00 0.00 N
ATOM 1377 CA SER A 180 -12.625 8.074 -12.529 1.00 0.00 C
ATOM 1378 C SER A 180 -13.967 8.797 -12.465 1.00 0.00 C
ATOM 1379 CB SER A 180 -11.612 8.928 -13.291 1.00 0.00 C
ATOM 1380 O SER A 180 -14.740 8.767 -13.424 1.00 0.00 O
ATOM 1381 OG SER A 180 -12.114 9.284 -14.568 1.00 0.00 O
ATOM 1382 N PRO A 181 -14.719 8.802 -11.393 1.00 0.00 N
ATOM 1383 CA PRO A 181 -15.790 9.799 -11.316 1.00 0.00 C
ATOM 1384 C PRO A 181 -15.334 11.190 -11.748 1.00 0.00 C
ATOM 1385 CB PRO A 181 -16.178 9.786 -9.836 1.00 0.00 C
ATOM 1386 O PRO A 181 -14.337 11.704 -11.233 1.00 0.00 O
ATOM 1387 CG PRO A 181 -14.965 9.275 -9.127 1.00 0.00 C
ATOM 1388 CD PRO A 181 -14.184 8.416 -10.079 1.00 0.00 C
ATOM 1389 N GLY A 182 -15.240 11.453 -13.029 1.00 0.00 N
ATOM 1390 CA GLY A 182 -15.037 12.822 -13.476 1.00 0.00 C
ATOM 1391 C GLY A 182 -15.937 13.820 -12.770 1.00 0.00 C
ATOM 1392 O GLY A 182 -16.871 13.431 -12.066 1.00 0.00 O
ATOM 1393 N PRO A 183 -15.396 14.822 -12.165 1.00 0.00 N
ATOM 1394 CA PRO A 183 -16.219 15.888 -11.589 1.00 0.00 C
ATOM 1395 C PRO A 183 -17.636 15.913 -12.158 1.00 0.00 C
ATOM 1396 CB PRO A 183 -15.458 17.162 -11.964 1.00 0.00 C
ATOM 1397 O PRO A 183 -17.838 15.604 -13.335 1.00 0.00 O
ATOM 1398 CG PRO A 183 -14.695 16.803 -13.198 1.00 0.00 C
ATOM 1399 CD PRO A 183 -14.401 15.330 -13.164 1.00 0.00 C
ATOM 1400 N SER A 184 -18.521 15.085 -11.531 1.00 0.00 N
ATOM 1401 CA SER A 184 -19.918 15.360 -11.852 1.00 0.00 C
ATOM 1402 C SER A 184 -20.093 16.779 -12.385 1.00 0.00 C
ATOM 1403 CB SER A 184 -20.801 15.157 -10.620 1.00 0.00 C
ATOM 1404 O SER A 184 -19.543 17.730 -11.826 1.00 0.00 O
ATOM 1405 OG SER A 184 -20.375 15.985 -9.553 1.00 0.00 O
ATOM 1406 N GLU A 185 -19.658 16.958 -13.662 1.00 0.00 N
ATOM 1407 CA GLU A 185 -20.167 18.200 -14.237 1.00 0.00 C
ATOM 1408 C GLU A 185 -21.492 18.603 -13.597 1.00 0.00 C
ATOM 1409 CB GLU A 185 -20.336 18.061 -15.752 1.00 0.00 C
ATOM 1410 O GLU A 185 -22.450 17.827 -13.598 1.00 0.00 O
ATOM 1411 CG GLU A 185 -19.029 17.836 -16.499 1.00 0.00 C
ATOM 1412 CD GLU A 185 -18.110 19.046 -16.478 1.00 0.00 C
ATOM 1413 OE1 GLU A 185 -18.546 20.132 -16.032 1.00 0.00 O
ATOM 1414 OE2 GLU A 185 -16.944 18.908 -16.911 1.00 0.00 O
ATOM 1415 N HIS A 186 -21.419 18.961 -12.324 1.00 0.00 N
ATOM 1416 CA HIS A 186 -22.672 19.612 -11.958 1.00 0.00 C
ATOM 1417 C HIS A 186 -23.102 20.617 -13.022 1.00 0.00 C
ATOM 1418 CB HIS A 186 -22.539 20.307 -10.602 1.00 0.00 C
ATOM 1419 O HIS A 186 -22.311 21.471 -13.430 1.00 0.00 O
ATOM 1420 CG HIS A 186 -22.402 19.359 -9.453 1.00 0.00 C
ATOM 1421 CD2 HIS A 186 -21.354 19.097 -8.637 1.00 0.00 C
ATOM 1422 ND1 HIS A 186 -23.431 18.543 -9.034 1.00 0.00 N
ATOM 1423 CE1 HIS A 186 -23.020 17.819 -8.007 1.00 0.00 C
ATOM 1424 NE2 HIS A 186 -21.763 18.136 -7.746 1.00 0.00 N
ATOM 1425 N HIS A 187 -23.592 20.072 -14.139 1.00 0.00 N
ATOM 1426 CA HIS A 187 -24.308 20.983 -15.025 1.00 0.00 C
ATOM 1427 C HIS A 187 -24.996 22.092 -14.235 1.00 0.00 C
ATOM 1428 CB HIS A 187 -25.335 20.219 -15.862 1.00 0.00 C
ATOM 1429 O HIS A 187 -25.860 21.819 -13.399 1.00 0.00 O
ATOM 1430 CG HIS A 187 -24.723 19.267 -16.840 1.00 0.00 C
ATOM 1431 CD2 HIS A 187 -24.703 17.913 -16.868 1.00 0.00 C
ATOM 1432 ND1 HIS A 187 -24.026 19.687 -17.952 1.00 0.00 N
ATOM 1433 CE1 HIS A 187 -23.603 18.630 -18.624 1.00 0.00 C
ATOM 1434 NE2 HIS A 187 -24.000 17.541 -17.988 1.00 0.00 N
ATOM 1435 N HIS A 188 -24.187 22.915 -13.610 1.00 0.00 N
ATOM 1436 CA HIS A 188 -24.905 24.094 -13.140 1.00 0.00 C
ATOM 1437 C HIS A 188 -25.814 24.656 -14.228 1.00 0.00 C
ATOM 1438 CB HIS A 188 -23.923 25.168 -12.669 1.00 0.00 C
ATOM 1439 O HIS A 188 -25.380 24.849 -15.366 1.00 0.00 O
ATOM 1440 CG HIS A 188 -23.207 24.814 -11.404 1.00 0.00 C
ATOM 1441 CD2 HIS A 188 -21.913 24.489 -11.176 1.00 0.00 C
ATOM 1442 ND1 HIS A 188 -23.839 24.765 -10.181 1.00 0.00 N
ATOM 1443 CE1 HIS A 188 -22.961 24.425 -9.252 1.00 0.00 C
ATOM 1444 NE2 HIS A 188 -21.785 24.251 -9.830 1.00 0.00 N
ATOM 1445 N HIS A 189 -26.993 24.045 -14.412 1.00 0.00 N
ATOM 1446 CA HIS A 189 -28.031 24.708 -15.193 1.00 0.00 C
ATOM 1447 C HIS A 189 -28.031 26.213 -14.944 1.00 0.00 C
ATOM 1448 CB HIS A 189 -29.406 24.122 -14.865 1.00 0.00 C
ATOM 1449 O HIS A 189 -27.980 26.656 -13.795 1.00 0.00 O
ATOM 1450 CG HIS A 189 -29.586 22.714 -15.335 1.00 0.00 C
ATOM 1451 CD2 HIS A 189 -29.619 21.546 -14.652 1.00 0.00 C
ATOM 1452 ND1 HIS A 189 -29.755 22.390 -16.664 1.00 0.00 N
ATOM 1453 CE1 HIS A 189 -29.887 21.079 -16.778 1.00 0.00 C
ATOM 1454 NE2 HIS A 189 -29.808 20.543 -15.572 1.00 0.00 N
ATOM 1455 N HIS A 190 -27.150 26.911 -15.639 1.00 0.00 N
ATOM 1456 CA HIS A 190 -27.271 28.363 -15.688 1.00 0.00 C
ATOM 1457 C HIS A 190 -28.733 28.796 -15.667 1.00 0.00 C
ATOM 1458 CB HIS A 190 -26.577 28.917 -16.934 1.00 0.00 C
ATOM 1459 O HIS A 190 -29.546 28.288 -16.443 1.00 0.00 O
ATOM 1460 CG HIS A 190 -25.087 28.794 -16.896 1.00 0.00 C
ATOM 1461 CD2 HIS A 190 -24.243 27.997 -17.592 1.00 0.00 C
ATOM 1462 ND1 HIS A 190 -24.299 29.553 -16.058 1.00 0.00 N
ATOM 1463 CE1 HIS A 190 -23.030 29.227 -16.242 1.00 0.00 C
ATOM 1464 NE2 HIS A 190 -22.969 28.285 -17.168 1.00 0.00 N
ATOM 1465 N HIS A 191 -29.301 28.820 -14.496 1.00 0.00 N
ATOM 1466 CA HIS A 191 -30.497 29.651 -14.423 1.00 0.00 C
ATOM 1467 C HIS A 191 -30.240 31.039 -15.001 1.00 0.00 C
ATOM 1468 CB HIS A 191 -30.981 29.766 -12.976 1.00 0.00 C
ATOM 1469 O HIS A 191 -29.144 31.584 -14.855 1.00 0.00 O
ATOM 1470 CG HIS A 191 -31.644 28.528 -12.465 1.00 0.00 C
ATOM 1471 CD2 HIS A 191 -31.230 27.603 -11.566 1.00 0.00 C
ATOM 1472 ND1 HIS A 191 -32.892 28.123 -12.888 1.00 0.00 N
ATOM 1473 CE1 HIS A 191 -33.217 27.000 -12.270 1.00 0.00 C
ATOM 1474 NE2 HIS A 191 -32.226 26.664 -11.462 1.00 0.00 N
TER 1475 HIS A 191
ENDMDL
END
alphafold/relax/testdata/with_violations.pdb 0 → 100644
View file @ eb93322b
MODEL 0
ATOM 1 N SER A 1 23.291 1.505 0.613 1.00 6.08 N
ATOM 2 CA SER A 1 22.518 0.883 -0.457 1.00 6.08 C
ATOM 3 C SER A 1 21.020 1.015 -0.206 1.00 6.08 C
ATOM 4 CB SER A 1 22.891 -0.593 -0.601 1.00 6.08 C
ATOM 5 O SER A 1 20.593 1.246 0.928 1.00 6.08 O
ATOM 6 OG SER A 1 22.364 -1.352 0.474 1.00 6.08 O
ATOM 7 N PHE A 2 20.180 1.317 -1.280 1.00 6.08 N
ATOM 8 CA PHE A 2 18.725 1.321 -1.187 1.00 6.08 C
ATOM 9 C PHE A 2 18.244 0.288 -0.175 1.00 6.08 C
ATOM 10 CB PHE A 2 18.097 1.046 -2.557 1.00 6.08 C
ATOM 11 O PHE A 2 17.437 0.600 0.703 1.00 6.08 O
ATOM 12 CG PHE A 2 16.601 0.880 -2.517 1.00 6.08 C
ATOM 13 CD1 PHE A 2 15.765 1.989 -2.519 1.00 6.08 C
ATOM 14 CD2 PHE A 2 16.033 -0.386 -2.478 1.00 6.08 C
ATOM 15 CE1 PHE A 2 14.380 1.838 -2.482 1.00 6.08 C
ATOM 16 CE2 PHE A 2 14.650 -0.545 -2.441 1.00 6.08 C
ATOM 17 CZ PHE A 2 13.826 0.569 -2.442 1.00 6.08 C
ATOM 18 N GLU A 3 18.695 -0.904 -0.178 1.00 6.08 N
ATOM 19 CA GLU A 3 18.305 -2.028 0.668 1.00 6.08 C
ATOM 20 C GLU A 3 18.535 -1.714 2.144 1.00 6.08 C
ATOM 21 CB GLU A 3 19.073 -3.291 0.273 1.00 6.08 C
ATOM 22 O GLU A 3 17.664 -1.961 2.980 1.00 6.08 O
ATOM 23 CG GLU A 3 18.413 -4.088 -0.843 1.00 6.08 C
ATOM 24 CD GLU A 3 19.408 -4.840 -1.713 1.00 6.08 C
ATOM 25 OE1 GLU A 3 18.977 -5.585 -2.622 1.00 6.08 O
ATOM 26 OE2 GLU A 3 20.628 -4.683 -1.482 1.00 6.08 O
ATOM 27 N GLU A 4 19.823 -1.305 2.459 1.00 6.08 N
ATOM 28 CA GLU A 4 20.190 -1.047 3.848 1.00 6.08 C
ATOM 29 C GLU A 4 19.315 0.044 4.456 1.00 6.08 C
ATOM 30 CB GLU A 4 21.666 -0.656 3.950 1.00 6.08 C
ATOM 31 O GLU A 4 18.868 -0.076 5.599 1.00 6.08 O
ATOM 32 CG GLU A 4 22.621 -1.841 3.913 1.00 6.08 C
ATOM 33 CD GLU A 4 24.085 -1.434 3.973 1.00 6.08 C
ATOM 34 OE1 GLU A 4 24.957 -2.324 4.094 1.00 6.08 O
ATOM 35 OE2 GLU A 4 24.361 -0.216 3.899 1.00 6.08 O
ATOM 36 N GLN A 5 19.061 1.102 3.590 1.00 6.08 N
ATOM 37 CA GLN A 5 18.207 2.189 4.056 1.00 6.08 C
ATOM 38 C GLN A 5 16.771 1.714 4.255 1.00 6.08 C
ATOM 39 CB GLN A 5 18.241 3.359 3.071 1.00 6.08 C
ATOM 40 O GLN A 5 16.113 2.097 5.225 1.00 6.08 O
ATOM 41 CG GLN A 5 19.395 4.326 3.304 1.00 6.08 C
ATOM 42 CD GLN A 5 19.384 5.496 2.338 1.00 6.08 C
ATOM 43 NE2 GLN A 5 20.565 6.022 2.031 1.00 6.08 N
ATOM 44 OE1 GLN A 5 18.323 5.922 1.871 1.00 6.08 O
ATOM 45 N PHE A 6 16.354 0.831 3.208 1.00 5.36 N
ATOM 46 CA PHE A 6 15.014 0.260 3.283 1.00 5.36 C
ATOM 47 C PHE A 6 14.844 -0.555 4.559 1.00 5.36 C
ATOM 48 CB PHE A 6 14.732 -0.616 2.059 1.00 5.36 C
ATOM 49 O PHE A 6 13.859 -0.388 5.282 1.00 5.36 O
ATOM 50 CG PHE A 6 13.331 -1.164 2.014 1.00 5.36 C
ATOM 51 CD1 PHE A 6 12.278 -0.379 1.561 1.00 5.36 C
ATOM 52 CD2 PHE A 6 13.068 -2.464 2.424 1.00 5.36 C
ATOM 53 CE1 PHE A 6 10.980 -0.884 1.518 1.00 5.36 C
ATOM 54 CE2 PHE A 6 11.774 -2.975 2.384 1.00 5.36 C
ATOM 55 CZ PHE A 6 10.731 -2.183 1.932 1.00 5.36 C
ATOM 56 N ILE A 7 15.772 -1.382 4.937 1.00 6.08 N
ATOM 57 CA ILE A 7 15.726 -2.220 6.131 1.00 6.08 C
ATOM 58 C ILE A 7 15.811 -1.345 7.379 1.00 6.08 C
ATOM 59 CB ILE A 7 16.864 -3.266 6.130 1.00 6.08 C
ATOM 60 O ILE A 7 15.052 -1.538 8.332 1.00 6.08 O
ATOM 61 CG1 ILE A 7 16.652 -4.286 5.006 1.00 6.08 C
ATOM 62 CG2 ILE A 7 16.957 -3.962 7.491 1.00 6.08 C
ATOM 63 CD1 ILE A 7 17.837 -5.214 4.781 1.00 6.08 C
ATOM 64 N LYS A 8 16.750 -0.406 7.403 1.00 6.08 N
ATOM 65 CA LYS A 8 16.953 0.493 8.535 1.00 6.08 C
ATOM 66 C LYS A 8 15.689 1.294 8.836 1.00 6.08 C
ATOM 67 CB LYS A 8 18.122 1.442 8.265 1.00 6.08 C
ATOM 68 O LYS A 8 15.304 1.443 9.997 1.00 6.08 O
ATOM 69 CG LYS A 8 18.564 2.242 9.481 1.00 6.08 C
ATOM 70 CD LYS A 8 19.735 3.159 9.151 1.00 6.08 C
ATOM 71 CE LYS A 8 20.102 4.046 10.333 1.00 6.08 C
ATOM 72 NZ LYS A 8 21.192 5.007 9.987 1.00 6.08 N
ATOM 73 N ASN A 9 14.988 1.804 7.750 1.00 6.08 N
ATOM 74 CA ASN A 9 13.799 2.629 7.937 1.00 6.08 C
ATOM 75 C ASN A 9 12.593 1.788 8.349 1.00 6.08 C
ATOM 76 CB ASN A 9 13.486 3.416 6.663 1.00 6.08 C
ATOM 77 O ASN A 9 11.581 2.327 8.801 1.00 6.08 O
ATOM 78 CG ASN A 9 14.404 4.608 6.473 1.00 6.08 C
ATOM 79 ND2 ASN A 9 14.484 5.105 5.244 1.00 6.08 N
ATOM 80 OD1 ASN A 9 15.036 5.078 7.423 1.00 6.08 O
ATOM 81 N ASN A 10 12.800 0.438 8.337 1.00 6.08 N
ATOM 82 CA ASN A 10 11.572 -0.311 8.581 1.00 6.08 C
ATOM 83 C ASN A 10 11.753 -1.335 9.699 1.00 6.08 C
ATOM 84 CB ASN A 10 11.100 -1.002 7.300 1.00 6.08 C
ATOM 85 O ASN A 10 10.808 -2.039 10.060 1.00 6.08 O
ATOM 86 CG ASN A 10 10.549 -0.025 6.280 1.00 6.08 C
ATOM 87 ND2 ASN A 10 11.285 0.176 5.193 1.00 6.08 N
ATOM 88 OD1 ASN A 10 9.471 0.545 6.467 1.00 6.08 O
ATOM 89 N SER A 11 12.959 -1.512 10.211 1.00 6.08 N
ATOM 90 CA SER A 11 13.197 -2.465 11.291 1.00 6.08 C
ATOM 91 C SER A 11 12.666 -1.938 12.620 1.00 6.08 C
ATOM 92 CB SER A 11 14.690 -2.772 11.415 1.00 6.08 C
ATOM 93 O SER A 11 12.451 -2.709 13.557 1.00 6.08 O
ATOM 94 OG SER A 11 15.435 -1.581 11.601 1.00 6.08 O
ATOM 95 N ASP A 12 12.220 -0.675 12.710 1.00 6.08 N
ATOM 96 CA ASP A 12 11.747 -0.267 14.029 1.00 6.08 C
ATOM 97 C ASP A 12 10.304 -0.711 14.256 1.00 6.08 C
ATOM 98 CB ASP A 12 11.864 1.249 14.196 1.00 6.08 C
ATOM 99 O ASP A 12 9.847 -0.792 15.398 1.00 6.08 O
ATOM 100 CG ASP A 12 13.206 1.682 14.760 1.00 6.08 C
ATOM 101 OD1 ASP A 12 13.586 2.861 14.592 1.00 6.08 O
ATOM 102 OD2 ASP A 12 13.890 0.837 15.376 1.00 6.08 O
ATOM 103 N SER A 13 9.678 -1.277 13.274 1.00 6.08 N
ATOM 104 CA SER A 13 8.274 -1.520 13.587 1.00 6.08 C
ATOM 105 C SER A 13 8.041 -2.973 13.988 1.00 6.08 C
ATOM 106 CB SER A 13 7.389 -1.164 12.393 1.00 6.08 C
ATOM 107 O SER A 13 8.569 -3.889 13.355 1.00 6.08 O
ATOM 108 OG SER A 13 7.871 -1.776 11.209 1.00 6.08 O
ATOM 109 N ASN A 14 8.368 -3.385 15.178 1.00 6.08 N
ATOM 110 CA ASN A 14 7.591 -4.466 15.775 1.00 6.08 C
ATOM 111 C ASN A 14 6.843 -5.271 14.716 1.00 6.08 C
ATOM 112 CB ASN A 14 6.610 -3.912 16.812 1.00 6.08 C
ATOM 113 O ASN A 14 6.016 -6.122 15.047 1.00 6.08 O
ATOM 114 CG ASN A 14 7.250 -3.709 18.171 1.00 6.08 C
ATOM 115 ND2 ASN A 14 6.608 -2.910 19.015 1.00 6.08 N
ATOM 116 OD1 ASN A 14 8.313 -4.265 18.460 1.00 6.08 O
ATOM 117 N ILE A 15 7.204 -5.229 13.474 1.00 6.08 N
ATOM 118 CA ILE A 15 6.430 -5.995 12.502 1.00 6.08 C
ATOM 119 C ILE A 15 7.095 -7.349 12.265 1.00 6.08 C
ATOM 120 CB ILE A 15 6.282 -5.229 11.168 1.00 6.08 C
ATOM 121 O ILE A 15 8.306 -7.422 12.045 1.00 6.08 O
ATOM 122 CG1 ILE A 15 5.583 -3.885 11.398 1.00 6.08 C
ATOM 123 CG2 ILE A 15 5.520 -6.074 10.143 1.00 6.08 C
ATOM 124 CD1 ILE A 15 5.473 -3.022 10.149 1.00 6.08 C
ATOM 125 N LEU A 16 6.669 -8.397 13.068 1.00 6.08 N
ATOM 126 CA LEU A 16 6.808 -9.846 12.972 1.00 6.08 C
ATOM 127 C LEU A 16 6.967 -10.281 11.519 1.00 6.08 C
ATOM 128 CB LEU A 16 5.597 -10.544 13.596 1.00 6.08 C
ATOM 129 O LEU A 16 6.238 -9.812 10.643 1.00 6.08 O
ATOM 130 CG LEU A 16 5.559 -10.598 15.125 1.00 6.08 C
ATOM 131 CD1 LEU A 16 4.134 -10.839 15.611 1.00 6.08 C
ATOM 132 CD2 LEU A 16 6.498 -11.682 15.644 1.00 6.08 C
ATOM 133 N ALA A 17 8.248 -10.386 11.036 1.00 6.08 N
ATOM 134 CA ALA A 17 8.700 -10.996 9.788 1.00 6.08 C
ATOM 135 C ALA A 17 7.863 -12.224 9.444 1.00 6.08 C
ATOM 136 CB ALA A 17 10.177 -11.372 9.884 1.00 6.08 C
ATOM 137 O ALA A 17 7.473 -12.986 10.332 1.00 6.08 O
ATOM 138 N PRO A 18 7.023 -12.218 8.206 1.00 6.08 N
ATOM 139 CA PRO A 18 6.298 -13.437 7.841 1.00 6.08 C
ATOM 140 C PRO A 18 7.204 -14.499 7.222 1.00 6.08 C
ATOM 141 CB PRO A 18 5.264 -12.942 6.826 1.00 6.08 C
ATOM 142 O PRO A 18 8.307 -14.186 6.767 1.00 6.08 O
ATOM 143 CG PRO A 18 5.663 -11.532 6.531 1.00 6.08 C
ATOM 144 CD PRO A 18 6.762 -11.140 7.476 1.00 6.08 C
ATOM 145 N LYS A 19 6.910 -15.813 7.261 1.00 6.08 N
ATOM 146 CA LYS A 19 7.401 -17.032 6.627 1.00 6.08 C
ATOM 147 C LYS A 19 6.700 -17.279 5.294 1.00 6.08 C
ATOM 148 CB LYS A 19 7.206 -18.235 7.552 1.00 6.08 C
ATOM 149 O LYS A 19 5.494 -17.054 5.170 1.00 6.08 O
ATOM 150 CG LYS A 19 8.289 -18.383 8.610 1.00 6.08 C
ATOM 151 CD LYS A 19 8.149 -19.695 9.372 1.00 6.08 C
ATOM 152 CE LYS A 19 9.213 -19.830 10.454 1.00 6.08 C
ATOM 153 NZ LYS A 19 9.104 -21.132 11.178 1.00 6.08 N
ATOM 154 N VAL A 20 7.272 -17.218 4.055 1.00 6.08 N
ATOM 155 CA VAL A 20 6.741 -17.404 2.708 1.00 6.08 C
ATOM 156 C VAL A 20 7.061 -18.814 2.217 1.00 6.08 C
ATOM 157 CB VAL A 20 7.307 -16.355 1.725 1.00 6.08 C
ATOM 158 O VAL A 20 8.148 -19.336 2.476 1.00 6.08 O
ATOM 159 CG1 VAL A 20 6.686 -16.524 0.339 1.00 6.08 C
ATOM 160 CG2 VAL A 20 7.064 -14.943 2.254 1.00 6.08 C
ATOM 161 N SER A 21 6.082 -19.480 1.504 1.00 6.08 N
ATOM 162 CA SER A 21 6.281 -20.787 0.888 1.00 6.08 C
ATOM 163 C SER A 21 7.315 -20.720 -0.230 1.00 6.08 C
ATOM 164 CB SER A 21 4.960 -21.329 0.340 1.00 6.08 C
ATOM 165 O SER A 21 7.458 -19.688 -0.889 1.00 6.08 O
ATOM 166 OG SER A 21 4.811 -20.999 -1.030 1.00 6.08 O
ATOM 167 N GLN A 22 8.094 -21.778 -0.457 1.00 6.08 N
ATOM 168 CA GLN A 22 9.146 -22.023 -1.437 1.00 6.08 C
ATOM 169 C GLN A 22 8.608 -21.912 -2.861 1.00 6.08 C
ATOM 170 CB GLN A 22 9.774 -23.400 -1.218 1.00 6.08 C
ATOM 171 O GLN A 22 9.307 -21.436 -3.758 1.00 6.08 O
ATOM 172 CG GLN A 22 11.028 -23.375 -0.356 1.00 6.08 C
ATOM 173 CD GLN A 22 11.900 -24.601 -0.550 1.00 6.08 C
ATOM 174 NE2 GLN A 22 13.017 -24.654 0.167 1.00 6.08 N
ATOM 175 OE1 GLN A 22 11.570 -25.495 -1.337 1.00 6.08 O
ATOM 176 N SER A 23 7.326 -22.350 -3.087 1.00 6.08 N
ATOM 177 CA SER A 23 6.818 -22.344 -4.455 1.00 6.08 C
ATOM 178 C SER A 23 6.627 -20.921 -4.968 1.00 6.08 C
ATOM 179 CB SER A 23 5.494 -23.106 -4.539 1.00 6.08 C
ATOM 180 O SER A 23 6.916 -20.631 -6.131 1.00 6.08 O
ATOM 181 OG SER A 23 4.496 -22.467 -3.762 1.00 6.08 O
ATOM 182 N VAL A 24 6.156 -19.987 -4.125 1.00 6.08 N
ATOM 183 CA VAL A 24 5.987 -18.582 -4.483 1.00 6.08 C
ATOM 184 C VAL A 24 7.353 -17.938 -4.708 1.00 6.08 C
ATOM 185 CB VAL A 24 5.206 -17.809 -3.397 1.00 6.08 C
ATOM 186 O VAL A 24 7.534 -17.165 -5.652 1.00 6.08 O
ATOM 187 CG1 VAL A 24 5.211 -16.310 -3.691 1.00 6.08 C
ATOM 188 CG2 VAL A 24 3.775 -18.332 -3.296 1.00 6.08 C
ATOM 189 N ILE A 25 8.365 -18.356 -3.827 1.00 6.08 N
ATOM 190 CA ILE A 25 9.724 -17.836 -3.937 1.00 6.08 C
ATOM 191 C ILE A 25 10.325 -18.244 -5.280 1.00 6.08 C
ATOM 192 CB ILE A 25 10.616 -18.332 -2.777 1.00 6.08 C
ATOM 193 O ILE A 25 11.011 -17.450 -5.928 1.00 6.08 O
ATOM 194 CG1 ILE A 25 10.127 -17.755 -1.444 1.00 6.08 C
ATOM 195 CG2 ILE A 25 12.081 -17.966 -3.028 1.00 6.08 C
ATOM 196 CD1 ILE A 25 10.848 -18.316 -0.226 1.00 6.08 C
ATOM 197 N LYS A 26 9.942 -19.394 -5.728 1.00 6.08 N
ATOM 198 CA LYS A 26 10.533 -19.885 -6.969 1.00 6.08 C
ATOM 199 C LYS A 26 9.961 -19.150 -8.178 1.00 6.08 C
ATOM 200 CB LYS A 26 10.303 -21.391 -7.115 1.00 6.08 C
ATOM 201 O LYS A 26 10.615 -19.055 -9.219 1.00 6.08 O
ATOM 202 CG LYS A 26 11.247 -22.244 -6.281 1.00 6.08 C
ATOM 203 CD LYS A 26 11.022 -23.730 -6.527 1.00 6.08 C
ATOM 204 CE LYS A 26 11.909 -24.587 -5.634 1.00 6.08 C
ATOM 205 NZ LYS A 26 11.672 -26.045 -5.852 1.00 6.08 N
ATOM 206 N SER A 27 8.716 -18.585 -8.016 1.00 6.08 N
ATOM 207 CA SER A 27 8.115 -17.884 -9.146 1.00 6.08 C
ATOM 208 C SER A 27 8.597 -16.439 -9.220 1.00 6.08 C
ATOM 209 CB SER A 27 6.589 -17.917 -9.047 1.00 6.08 C
ATOM 210 O SER A 27 8.389 -15.761 -10.229 1.00 6.08 O
ATOM 211 OG SER A 27 6.145 -17.239 -7.885 1.00 6.08 O
ATOM 212 N ILE A 28 9.326 -16.021 -8.127 1.00 6.08 N
ATOM 213 CA ILE A 28 9.655 -14.600 -8.095 1.00 6.08 C
ATOM 214 C ILE A 28 11.013 -14.370 -8.753 1.00 6.08 C
ATOM 215 CB ILE A 28 9.660 -14.055 -6.649 1.00 6.08 C
ATOM 216 O ILE A 28 12.005 -15.000 -8.381 1.00 6.08 O
ATOM 217 CG1 ILE A 28 8.282 -14.238 -6.004 1.00 6.08 C
ATOM 218 CG2 ILE A 28 10.082 -12.583 -6.629 1.00 6.08 C
ATOM 219 CD1 ILE A 28 8.241 -13.892 -4.522 1.00 6.08 C
ATOM 220 N LYS A 29 11.102 -13.748 -9.982 1.00 6.08 N
ATOM 221 CA LYS A 29 12.253 -13.354 -10.790 1.00 6.08 C
ATOM 222 C LYS A 29 12.954 -12.137 -10.192 1.00 6.08 C
ATOM 223 CB LYS A 29 11.825 -13.058 -12.228 1.00 6.08 C
ATOM 224 O LYS A 29 12.302 -11.156 -9.829 1.00 6.08 O
ATOM 225 CG LYS A 29 11.657 -14.299 -13.092 1.00 6.08 C
ATOM 226 CD LYS A 29 11.456 -13.937 -14.557 1.00 6.08 C
ATOM 227 CE LYS A 29 11.272 -15.178 -15.421 1.00 6.08 C
ATOM 228 NZ LYS A 29 11.145 -14.832 -16.868 1.00 6.08 N
ATOM 229 N GLY A 30 13.888 -12.322 -9.217 1.00 6.08 N
ATOM 230 CA GLY A 30 14.719 -11.185 -8.854 1.00 6.08 C
ATOM 231 C GLY A 30 14.960 -11.074 -7.361 1.00 6.08 C
ATOM 232 O GLY A 30 14.940 -9.975 -6.804 1.00 6.08 O
ATOM 233 N ILE A 31 15.279 -12.138 -6.638 1.00 6.08 N
ATOM 234 CA ILE A 31 15.591 -12.164 -5.214 1.00 6.08 C
ATOM 235 C ILE A 31 16.885 -11.396 -4.954 1.00 6.08 C
ATOM 236 CB ILE A 31 15.713 -13.612 -4.689 1.00 6.08 C
ATOM 237 O ILE A 31 17.945 -11.761 -5.468 1.00 6.08 O
ATOM 238 CG1 ILE A 31 14.396 -14.369 -4.897 1.00 6.08 C
ATOM 239 CG2 ILE A 31 16.121 -13.619 -3.212 1.00 6.08 C
ATOM 240 CD1 ILE A 31 14.475 -15.853 -4.565 1.00 6.08 C
ATOM 241 N LYS A 32 16.933 -10.089 -4.574 1.00 6.08 N
ATOM 242 CA LYS A 32 18.183 -9.378 -4.323 1.00 6.08 C
ATOM 243 C LYS A 32 18.755 -9.738 -2.954 1.00 6.08 C
ATOM 244 CB LYS A 32 17.970 -7.867 -4.420 1.00 6.08 C
ATOM 245 O LYS A 32 19.969 -9.892 -2.804 1.00 6.08 O
ATOM 246 CG LYS A 32 18.023 -7.324 -5.841 1.00 6.08 C
ATOM 247 CD LYS A 32 18.626 -5.926 -5.883 1.00 6.08 C
ATOM 248 CE LYS A 32 18.645 -5.367 -7.300 1.00 6.08 C
ATOM 249 NZ LYS A 32 19.320 -4.036 -7.361 1.00 6.08 N
ATOM 250 N SER A 33 17.909 -10.205 -1.893 1.00 6.08 N
ATOM 251 CA SER A 33 18.320 -10.572 -0.542 1.00 6.08 C
ATOM 252 C SER A 33 17.215 -11.331 0.185 1.00 6.08 C
ATOM 253 CB SER A 33 18.707 -9.328 0.258 1.00 6.08 C
ATOM 254 O SER A 33 16.099 -11.450 -0.324 1.00 6.08 O
ATOM 255 OG SER A 33 17.560 -8.560 0.581 1.00 6.08 O
ATOM 256 N LYS A 34 17.506 -12.068 1.188 1.00 6.08 N
ATOM 257 CA LYS A 34 16.610 -12.918 1.967 1.00 6.08 C
ATOM 258 C LYS A 34 15.403 -12.131 2.468 1.00 6.08 C
ATOM 259 CB LYS A 34 17.356 -13.542 3.148 1.00 6.08 C
ATOM 260 O LYS A 34 14.341 -12.706 2.718 1.00 6.08 O
ATOM 261 CG LYS A 34 18.074 -14.840 2.810 1.00 6.08 C
ATOM 262 CD LYS A 34 18.733 -15.451 4.040 1.00 6.08 C
ATOM 263 CE LYS A 34 19.519 -16.707 3.689 1.00 6.08 C
ATOM 264 NZ LYS A 34 20.155 -17.318 4.894 1.00 6.08 N
ATOM 265 N HIS A 35 15.371 -10.863 2.266 1.00 5.36 N
ATOM 266 CA HIS A 35 14.261 -10.259 2.994 1.00 5.36 C
ATOM 267 C HIS A 35 13.500 -9.270 2.117 1.00 5.36 C
ATOM 268 CB HIS A 35 14.765 -9.560 4.258 1.00 5.36 C
ATOM 269 O HIS A 35 12.451 -8.760 2.515 1.00 5.36 O
ATOM 270 CG HIS A 35 15.436 -10.482 5.225 1.00 5.36 C
ATOM 271 CD2 HIS A 35 16.730 -10.574 5.614 1.00 5.36 C
ATOM 272 ND1 HIS A 35 14.755 -11.461 5.916 1.00 5.36 N
ATOM 273 CE1 HIS A 35 15.604 -12.116 6.691 1.00 5.36 C
ATOM 274 NE2 HIS A 35 16.808 -11.597 6.526 1.00 5.36 N
ATOM 275 N VAL A 36 14.059 -8.954 0.978 1.00 5.36 N
ATOM 276 CA VAL A 36 13.407 -7.973 0.118 1.00 5.36 C
ATOM 277 C VAL A 36 13.086 -8.603 -1.235 1.00 5.36 C
ATOM 278 CB VAL A 36 14.284 -6.715 -0.074 1.00 5.36 C
ATOM 279 O VAL A 36 13.962 -9.187 -1.878 1.00 5.36 O
ATOM 280 CG1 VAL A 36 13.591 -5.709 -0.992 1.00 5.36 C
ATOM 281 CG2 VAL A 36 14.605 -6.078 1.277 1.00 5.36 C
ATOM 282 N PHE A 37 11.770 -8.603 -1.484 1.00 5.36 N
ATOM 283 CA PHE A 37 11.361 -9.204 -2.749 1.00 5.36 C
ATOM 284 C PHE A 37 10.980 -8.129 -3.760 1.00 5.36 C
ATOM 285 CB PHE A 37 10.186 -10.163 -2.535 1.00 5.36 C
ATOM 286 O PHE A 37 10.245 -7.195 -3.434 1.00 5.36 O
ATOM 287 CG PHE A 37 10.500 -11.311 -1.614 1.00 5.36 C
ATOM 288 CD1 PHE A 37 10.346 -11.180 -0.239 1.00 5.36 C
ATOM 289 CD2 PHE A 37 10.949 -12.522 -2.124 1.00 5.36 C
ATOM 290 CE1 PHE A 37 10.636 -12.242 0.616 1.00 5.36 C
ATOM 291 CE2 PHE A 37 11.241 -13.587 -1.276 1.00 5.36 C
ATOM 292 CZ PHE A 37 11.084 -13.445 0.093 1.00 5.36 C
ATOM 293 N GLU A 38 11.560 -8.160 -4.884 1.00 5.36 N
ATOM 294 CA GLU A 38 11.250 -7.279 -6.006 1.00 5.36 C
ATOM 295 C GLU A 38 10.193 -7.897 -6.917 1.00 5.36 C
ATOM 296 CB GLU A 38 12.516 -6.965 -6.808 1.00 5.36 C
ATOM 297 O GLU A 38 10.363 -9.016 -7.405 1.00 5.36 O
ATOM 298 CG GLU A 38 12.298 -5.965 -7.934 1.00 5.36 C
ATOM 299 CD GLU A 38 13.552 -5.698 -8.751 1.00 5.36 C
ATOM 300 OE1 GLU A 38 13.571 -6.025 -9.960 1.00 5.36 O
ATOM 301 OE2 GLU A 38 14.525 -5.158 -8.178 1.00 5.36 O
ATOM 302 N LEU A 39 9.040 -7.269 -6.940 1.00 5.36 N
ATOM 303 CA LEU A 39 7.988 -7.741 -7.834 1.00 5.36 C
ATOM 304 C LEU A 39 7.842 -6.816 -9.038 1.00 5.36 C
ATOM 305 CB LEU A 39 6.655 -7.839 -7.087 1.00 5.36 C
ATOM 306 O LEU A 39 7.250 -5.740 -8.931 1.00 5.36 O
ATOM 307 CG LEU A 39 6.571 -8.896 -5.984 1.00 5.36 C
ATOM 308 CD1 LEU A 39 5.425 -8.577 -5.030 1.00 5.36 C
ATOM 309 CD2 LEU A 39 6.401 -10.286 -6.587 1.00 5.36 C
ATOM 310 N PRO A 40 8.487 -7.251 -10.143 1.00 6.08 N
ATOM 311 CA PRO A 40 8.346 -6.359 -11.296 1.00 6.08 C
ATOM 312 C PRO A 40 6.896 -6.208 -11.751 1.00 6.08 C
ATOM 313 CB PRO A 40 9.189 -7.043 -12.376 1.00 6.08 C
ATOM 314 O PRO A 40 6.198 -7.207 -11.942 1.00 6.08 O
ATOM 315 CG PRO A 40 9.550 -8.371 -11.794 1.00 6.08 C
ATOM 316 CD PRO A 40 9.068 -8.416 -10.373 1.00 6.08 C
ATOM 317 N ILE A 41 6.243 -4.982 -11.734 1.00 6.08 N
ATOM 318 CA ILE A 41 4.884 -4.747 -12.210 1.00 6.08 C
ATOM 319 C ILE A 41 4.900 -4.508 -13.718 1.00 6.08 C
ATOM 320 CB ILE A 41 4.229 -3.551 -11.484 1.00 6.08 C
ATOM 321 O ILE A 41 4.158 -5.153 -14.463 1.00 6.08 O
ATOM 322 CG1 ILE A 41 4.176 -3.807 -9.974 1.00 6.08 C
ATOM 323 CG2 ILE A 41 2.829 -3.280 -12.044 1.00 6.08 C
ATOM 324 CD1 ILE A 41 3.647 -2.630 -9.165 1.00 6.08 C
ATOM 325 N ASN A 42 5.810 -3.703 -14.250 1.00 6.08 N
ATOM 326 CA ASN A 42 6.141 -3.456 -15.649 1.00 6.08 C
ATOM 327 C ASN A 42 7.598 -3.034 -15.814 1.00 6.08 C
ATOM 328 CB ASN A 42 5.210 -2.396 -16.242 1.00 6.08 C
ATOM 329 O ASN A 42 8.396 -3.167 -14.885 1.00 6.08 O
ATOM 330 CG ASN A 42 5.303 -1.067 -15.518 1.00 6.08 C
ATOM 331 ND2 ASN A 42 4.156 -0.448 -15.267 1.00 6.08 N
ATOM 332 OD1 ASN A 42 6.397 -0.600 -15.189 1.00 6.08 O
ATOM 333 N ASP A 43 7.989 -2.622 -17.089 1.00 6.08 N
ATOM 334 CA ASP A 43 9.387 -2.328 -17.387 1.00 6.08 C
ATOM 335 C ASP A 43 9.898 -1.169 -16.534 1.00 6.08 C
ATOM 336 CB ASP A 43 9.563 -2.005 -18.873 1.00 6.08 C
ATOM 337 O ASP A 43 11.101 -1.051 -16.294 1.00 6.08 O
ATOM 338 CG ASP A 43 9.350 -3.211 -19.771 1.00 6.08 C
ATOM 339 OD1 ASP A 43 9.124 -3.033 -20.987 1.00 6.08 O
ATOM 340 OD2 ASP A 43 9.406 -4.349 -19.257 1.00 6.08 O
ATOM 341 N LYS A 44 8.964 -0.340 -16.036 1.00 6.08 N
ATOM 342 CA LYS A 44 9.421 0.879 -15.374 1.00 6.08 C
ATOM 343 C LYS A 44 9.078 0.858 -13.887 1.00 6.08 C
ATOM 344 CB LYS A 44 8.806 2.113 -16.036 1.00 6.08 C
ATOM 345 O LYS A 44 9.523 1.723 -13.130 1.00 6.08 O
ATOM 346 CG LYS A 44 9.329 2.388 -17.438 1.00 6.08 C
ATOM 347 CD LYS A 44 8.792 3.704 -17.986 1.00 6.08 C
ATOM 348 CE LYS A 44 9.281 3.960 -19.405 1.00 6.08 C
ATOM 349 NZ LYS A 44 8.775 5.260 -19.939 1.00 6.08 N
ATOM 350 N THR A 45 8.261 -0.019 -13.522 1.00 6.08 N
ATOM 351 CA THR A 45 7.740 0.030 -12.161 1.00 6.08 C
ATOM 352 C THR A 45 8.037 -1.272 -11.421 1.00 6.08 C
ATOM 353 CB THR A 45 6.223 0.293 -12.152 1.00 6.08 C
ATOM 354 O THR A 45 7.755 -2.359 -11.929 1.00 6.08 O
ATOM 355 CG2 THR A 45 5.716 0.544 -10.736 1.00 6.08 C
ATOM 356 OG1 THR A 45 5.938 1.442 -12.960 1.00 6.08 O
ATOM 357 N LYS A 46 8.731 -1.136 -10.322 1.00 5.36 N
ATOM 358 CA LYS A 46 9.040 -2.324 -9.532 1.00 5.36 C
ATOM 359 C LYS A 46 8.519 -2.186 -8.104 1.00 5.36 C
ATOM 360 CB LYS A 46 10.548 -2.581 -9.517 1.00 5.36 C
ATOM 361 O LYS A 46 8.374 -1.073 -7.595 1.00 5.36 O
ATOM 362 CG LYS A 46 11.163 -2.738 -10.899 1.00 5.36 C
ATOM 363 CD LYS A 46 12.677 -2.883 -10.824 1.00 5.36 C
ATOM 364 CE LYS A 46 13.302 -2.960 -12.211 1.00 5.36 C
ATOM 365 NZ LYS A 46 14.790 -2.843 -12.156 1.00 5.36 N
ATOM 366 N ARG A 47 8.105 -3.267 -7.558 1.00 5.36 N
ATOM 367 CA ARG A 47 7.620 -3.302 -6.182 1.00 5.36 C
ATOM 368 C ARG A 47 8.642 -3.956 -5.258 1.00 5.36 C
ATOM 369 CB ARG A 47 6.286 -4.047 -6.100 1.00 5.36 C
ATOM 370 O ARG A 47 9.291 -4.934 -5.635 1.00 5.36 O
ATOM 371 CG ARG A 47 5.588 -3.915 -4.756 1.00 5.36 C
ATOM 372 CD ARG A 47 4.227 -4.596 -4.758 1.00 5.36 C
ATOM 373 NE ARG A 47 3.162 -3.674 -4.374 1.00 5.36 N
ATOM 374 NH1 ARG A 47 1.449 -5.188 -4.705 1.00 5.36 N
ATOM 375 NH2 ARG A 47 0.983 -3.060 -3.991 1.00 5.36 N
ATOM 376 CZ ARG A 47 1.867 -3.976 -4.358 1.00 5.36 C
ATOM 377 N TYR A 48 8.748 -3.477 -3.978 1.00 5.36 N
ATOM 378 CA TYR A 48 9.593 -4.175 -3.016 1.00 5.36 C
ATOM 379 C TYR A 48 8.779 -4.649 -1.818 1.00 5.36 C
ATOM 380 CB TYR A 48 10.734 -3.268 -2.546 1.00 5.36 C
ATOM 381 O TYR A 48 7.943 -3.908 -1.295 1.00 5.36 O
ATOM 382 CG TYR A 48 11.694 -2.881 -3.645 1.00 5.36 C
ATOM 383 CD1 TYR A 48 11.441 -1.781 -4.462 1.00 5.36 C
ATOM 384 CD2 TYR A 48 12.854 -3.613 -3.869 1.00 5.36 C
ATOM 385 CE1 TYR A 48 12.321 -1.421 -5.477 1.00 5.36 C
ATOM 386 CE2 TYR A 48 13.742 -3.263 -4.881 1.00 5.36 C
ATOM 387 OH TYR A 48 14.342 -1.815 -6.682 1.00 5.36 O
ATOM 388 CZ TYR A 48 13.467 -2.167 -5.678 1.00 5.36 C
ATOM 389 N ILE A 49 8.717 -5.888 -1.613 1.00 5.36 N
ATOM 390 CA ILE A 49 7.989 -6.430 -0.471 1.00 5.36 C
ATOM 391 C ILE A 49 8.975 -6.856 0.614 1.00 5.36 C
ATOM 392 CB ILE A 49 7.097 -7.622 -0.882 1.00 5.36 C
ATOM 393 O ILE A 49 10.017 -7.445 0.318 1.00 5.36 O
ATOM 394 CG1 ILE A 49 6.166 -7.220 -2.032 1.00 5.36 C
ATOM 395 CG2 ILE A 49 6.296 -8.136 0.317 1.00 5.36 C
ATOM 396 CD1 ILE A 49 5.367 -8.378 -2.615 1.00 5.36 C
ATOM 397 N LEU A 50 8.862 -6.262 1.857 1.00 5.36 N
ATOM 398 CA LEU A 50 9.614 -6.778 2.996 1.00 5.36 C
ATOM 399 C LEU A 50 8.946 -8.023 3.570 1.00 5.36 C
ATOM 400 CB LEU A 50 9.742 -5.707 4.083 1.00 5.36 C
ATOM 401 O LEU A 50 7.743 -8.018 3.842 1.00 5.36 O
ATOM 402 CG LEU A 50 11.100 -5.606 4.779 1.00 5.36 C
ATOM 403 CD1 LEU A 50 11.885 -4.416 4.238 1.00 5.36 C
ATOM 404 CD2 LEU A 50 10.920 -5.493 6.289 1.00 5.36 C
ATOM 405 N GLY A 51 9.463 -9.224 3.543 1.00 5.36 N
ATOM 406 CA GLY A 51 9.015 -10.310 4.400 1.00 5.36 C
ATOM 407 C GLY A 51 7.865 -11.102 3.807 1.00 5.36 C
ATOM 408 O GLY A 51 6.957 -10.529 3.200 1.00 5.36 O
ATOM 409 N ALA A 52 8.049 -12.344 3.364 1.00 5.36 N
ATOM 410 CA ALA A 52 6.949 -13.257 3.063 1.00 5.36 C
ATOM 411 C ALA A 52 6.954 -14.454 4.009 1.00 5.36 C
ATOM 412 CB ALA A 52 7.031 -13.728 1.613 1.00 5.36 C
ATOM 413 O ALA A 52 8.016 -14.901 4.449 1.00 5.36 O
ATOM 414 N THR A 53 5.741 -14.626 4.821 1.00 6.08 N
ATOM 415 CA THR A 53 5.638 -15.818 5.655 1.00 6.08 C
ATOM 416 C THR A 53 4.816 -16.898 4.956 1.00 6.08 C
ATOM 417 CB THR A 53 5.005 -15.492 7.020 1.00 6.08 C
ATOM 418 O THR A 53 4.163 -16.631 3.944 1.00 6.08 O
ATOM 419 CG2 THR A 53 5.758 -14.364 7.719 1.00 6.08 C
ATOM 420 OG1 THR A 53 3.643 -15.093 6.826 1.00 6.08 O
ATOM 421 N GLU A 54 4.971 -18.204 5.377 1.00 6.08 N
ATOM 422 CA GLU A 54 4.419 -19.510 5.031 1.00 6.08 C
ATOM 423 C GLU A 54 2.894 -19.498 5.093 1.00 6.08 C
ATOM 424 CB GLU A 54 4.974 -20.593 5.960 1.00 6.08 C
ATOM 425 O GLU A 54 2.229 -20.148 4.283 1.00 6.08 O
ATOM 426 CG GLU A 54 6.145 -21.367 5.371 1.00 6.08 C
ATOM 427 CD GLU A 54 6.620 -22.505 6.261 1.00 6.08 C
ATOM 428 OE1 GLU A 54 7.586 -23.207 5.885 1.00 6.08 O
ATOM 429 OE2 GLU A 54 6.021 -22.696 7.343 1.00 6.08 O
ATOM 430 N THR A 55 2.284 -18.768 6.100 1.00 6.08 N
ATOM 431 CA THR A 55 0.931 -19.163 6.472 1.00 6.08 C
ATOM 432 C THR A 55 -0.065 -18.051 6.153 1.00 6.08 C
ATOM 433 CB THR A 55 0.844 -19.519 7.968 1.00 6.08 C
ATOM 434 O THR A 55 -1.275 -18.282 6.132 1.00 6.08 O
ATOM 435 CG2 THR A 55 1.686 -20.749 8.290 1.00 6.08 C
ATOM 436 OG1 THR A 55 1.318 -18.412 8.745 1.00 6.08 O
ATOM 437 N LYS A 56 0.188 -16.955 5.564 1.00 6.08 N
ATOM 438 CA LYS A 56 -0.870 -15.980 5.311 1.00 6.08 C
ATOM 439 C LYS A 56 -0.294 -14.671 4.777 1.00 6.08 C
ATOM 440 CB LYS A 56 -1.676 -15.719 6.584 1.00 6.08 C
ATOM 441 O LYS A 56 0.578 -14.069 5.406 1.00 6.08 O
ATOM 442 CG LYS A 56 -2.640 -16.838 6.947 1.00 6.08 C
ATOM 443 CD LYS A 56 -3.584 -16.421 8.067 1.00 6.08 C
ATOM 444 CE LYS A 56 -4.524 -17.554 8.458 1.00 6.08 C
ATOM 445 NZ LYS A 56 -5.505 -17.125 9.499 1.00 6.08 N
ATOM 446 N GLU A 57 -0.274 -14.530 3.508 1.00 6.08 N
ATOM 447 CA GLU A 57 -0.600 -13.449 2.582 1.00 6.08 C
ATOM 448 C GLU A 57 -0.543 -12.092 3.276 1.00 6.08 C
ATOM 449 CB GLU A 57 -1.984 -13.668 1.966 1.00 6.08 C
ATOM 450 O GLU A 57 -0.932 -11.075 2.696 1.00 6.08 O
ATOM 451 CG GLU A 57 -1.976 -14.563 0.735 1.00 6.08 C
ATOM 452 CD GLU A 57 -3.338 -14.683 0.071 1.00 6.08 C
ATOM 453 OE1 GLU A 57 -3.423 -15.253 -1.040 1.00 6.08 O
ATOM 454 OE2 GLU A 57 -4.328 -14.203 0.667 1.00 6.08 O
ATOM 455 N GLU A 58 0.126 -11.928 4.480 1.00 6.08 N
ATOM 456 CA GLU A 58 -0.009 -10.492 4.706 1.00 6.08 C
ATOM 457 C GLU A 58 1.168 -9.726 4.108 1.00 6.08 C
ATOM 458 CB GLU A 58 -0.125 -10.192 6.203 1.00 6.08 C
ATOM 459 O GLU A 58 2.323 -10.126 4.271 1.00 6.08 O
ATOM 460 CG GLU A 58 -1.553 -9.953 6.673 1.00 6.08 C
ATOM 461 CD GLU A 58 -1.648 -9.595 8.147 1.00 6.08 C
ATOM 462 OE1 GLU A 58 -2.761 -9.279 8.625 1.00 6.08 O
ATOM 463 OE2 GLU A 58 -0.600 -9.629 8.830 1.00 6.08 O
ATOM 464 N VAL A 59 0.923 -8.970 3.115 1.00 5.36 N
ATOM 465 CA VAL A 59 1.676 -8.056 2.262 1.00 5.36 C
ATOM 466 C VAL A 59 1.616 -6.644 2.838 1.00 5.36 C
ATOM 467 CB VAL A 59 1.141 -8.064 0.812 1.00 5.36 C
ATOM 468 O VAL A 59 0.550 -6.026 2.875 1.00 5.36 O
ATOM 469 CG1 VAL A 59 2.113 -7.351 -0.126 1.00 5.36 C
ATOM 470 CG2 VAL A 59 0.894 -9.496 0.342 1.00 5.36 C
ATOM 471 N LEU A 60 2.134 -6.382 4.062 1.00 5.36 N
ATOM 472 CA LEU A 60 2.206 -4.926 4.093 1.00 5.36 C
ATOM 473 C LEU A 60 3.467 -4.459 4.813 1.00 5.36 C
ATOM 474 CB LEU A 60 0.968 -4.342 4.778 1.00 5.36 C
ATOM 475 O LEU A 60 3.645 -4.732 6.002 1.00 5.36 O
ATOM 476 CG LEU A 60 -0.362 -4.523 4.044 1.00 5.36 C
ATOM 477 CD1 LEU A 60 -1.528 -4.217 4.977 1.00 5.36 C
ATOM 478 CD2 LEU A 60 -0.414 -3.635 2.805 1.00 5.36 C
ATOM 479 N PRO A 61 4.690 -3.899 4.294 1.00 5.36 N
ATOM 480 CA PRO A 61 4.413 -2.559 3.771 1.00 5.36 C
ATOM 481 C PRO A 61 4.305 -2.531 2.248 1.00 5.36 C
ATOM 482 CB PRO A 61 5.614 -1.739 4.248 1.00 5.36 C
ATOM 483 O PRO A 61 4.930 -3.348 1.566 1.00 5.36 O
ATOM 484 CG PRO A 61 6.588 -2.750 4.760 1.00 5.36 C
ATOM 485 CD PRO A 61 5.908 -4.089 4.803 1.00 5.36 C
ATOM 486 N ASN A 62 3.352 -1.777 1.774 1.00 4.42 N
ATOM 487 CA ASN A 62 2.773 -1.209 0.561 1.00 4.42 C
ATOM 488 C ASN A 62 3.673 -0.134 -0.041 1.00 4.42 C
ATOM 489 CB ASN A 62 1.382 -0.637 0.847 1.00 4.42 C
ATOM 490 O ASN A 62 3.461 1.058 0.186 1.00 4.42 O
ATOM 491 CG ASN A 62 0.321 -1.714 0.963 1.00 4.42 C
ATOM 492 ND2 ASN A 62 -0.756 -1.410 1.679 1.00 4.42 N
ATOM 493 OD1 ASN A 62 0.468 -2.809 0.415 1.00 4.42 O
ATOM 494 N TYR A 63 4.982 -0.411 -0.311 1.00 4.42 N
ATOM 495 CA TYR A 63 5.766 0.563 -1.062 1.00 4.42 C
ATOM 496 C TYR A 63 5.569 0.381 -2.563 1.00 4.42 C
ATOM 497 CB TYR A 63 7.252 0.442 -0.712 1.00 4.42 C
ATOM 498 O TYR A 63 5.291 -0.726 -3.029 1.00 4.42 O
ATOM 499 CG TYR A 63 7.556 0.705 0.743 1.00 4.42 C
ATOM 500 CD1 TYR A 63 7.564 -0.333 1.672 1.00 4.42 C
ATOM 501 CD2 TYR A 63 7.835 1.992 1.191 1.00 4.42 C
ATOM 502 CE1 TYR A 63 7.842 -0.094 3.014 1.00 4.42 C
ATOM 503 CE2 TYR A 63 8.114 2.242 2.531 1.00 4.42 C
ATOM 504 OH TYR A 63 8.392 1.435 4.760 1.00 4.42 O
ATOM 505 CZ TYR A 63 8.116 1.194 3.433 1.00 4.42 C
ATOM 506 N VAL A 64 5.361 1.479 -3.257 1.00 4.42 N
ATOM 507 CA VAL A 64 5.323 1.484 -4.716 1.00 4.42 C
ATOM 508 C VAL A 64 6.456 2.350 -5.260 1.00 4.42 C
ATOM 509 CB VAL A 64 3.963 1.991 -5.246 1.00 4.42 C
ATOM 510 O VAL A 64 6.668 3.472 -4.794 1.00 4.42 O
ATOM 511 CG1 VAL A 64 4.005 2.161 -6.764 1.00 4.42 C
ATOM 512 CG2 VAL A 64 2.843 1.034 -4.844 1.00 4.42 C
ATOM 513 N LYS A 65 7.501 1.678 -5.944 1.00 5.36 N
ATOM 514 CA LYS A 65 8.535 2.445 -6.634 1.00 5.36 C
ATOM 515 C LYS A 65 8.078 2.847 -8.033 1.00 5.36 C
ATOM 516 CB LYS A 65 9.834 1.643 -6.717 1.00 5.36 C
ATOM 517 O LYS A 65 7.631 2.004 -8.812 1.00 5.36 O
ATOM 518 CG LYS A 65 11.017 2.434 -7.256 1.00 5.36 C
ATOM 519 CD LYS A 65 12.295 1.605 -7.245 1.00 5.36 C
ATOM 520 CE LYS A 65 13.479 2.395 -7.786 1.00 5.36 C
ATOM 521 NZ LYS A 65 14.742 1.599 -7.745 1.00 5.36 N
ATOM 522 N VAL A 66 8.093 4.091 -8.333 1.00 5.36 N
ATOM 523 CA VAL A 66 7.778 4.641 -9.647 1.00 5.36 C
ATOM 524 C VAL A 66 9.008 5.340 -10.223 1.00 5.36 C
ATOM 525 CB VAL A 66 6.589 5.625 -9.580 1.00 5.36 C
ATOM 526 O VAL A 66 9.375 6.430 -9.779 1.00 5.36 O
ATOM 527 CG1 VAL A 66 6.222 6.125 -10.977 1.00 5.36 C
ATOM 528 CG2 VAL A 66 5.385 4.962 -8.914 1.00 5.36 C
ATOM 529 N GLY A 67 9.659 4.635 -11.193 1.00 5.36 N
ATOM 530 CA GLY A 67 10.950 5.142 -11.630 1.00 5.36 C
ATOM 531 C GLY A 67 12.012 5.081 -10.548 1.00 5.36 C
ATOM 532 O GLY A 67 12.305 4.007 -10.019 1.00 5.36 O
ATOM 533 N SER A 68 12.514 6.343 -10.271 1.00 5.36 N
ATOM 534 CA SER A 68 13.526 6.411 -9.222 1.00 5.36 C
ATOM 535 C SER A 68 12.902 6.759 -7.874 1.00 5.36 C
ATOM 536 CB SER A 68 14.598 7.442 -9.577 1.00 5.36 C
ATOM 537 O SER A 68 13.608 6.894 -6.873 1.00 5.36 O
ATOM 538 OG SER A 68 14.006 8.654 -10.011 1.00 5.36 O
ATOM 539 N ASP A 69 11.527 6.878 -7.937 1.00 5.36 N
ATOM 540 CA ASP A 69 10.872 7.348 -6.720 1.00 5.36 C
ATOM 541 C ASP A 69 10.208 6.193 -5.973 1.00 5.36 C
ATOM 542 CB ASP A 69 9.837 8.425 -7.049 1.00 5.36 C
ATOM 543 O ASP A 69 9.669 5.274 -6.594 1.00 5.36 O
ATOM 544 CG ASP A 69 10.453 9.672 -7.660 1.00 5.36 C
ATOM 545 OD1 ASP A 69 9.841 10.271 -8.571 1.00 5.36 O
ATOM 546 OD2 ASP A 69 11.561 10.057 -7.229 1.00 5.36 O
ATOM 547 N LEU A 70 10.310 6.167 -4.690 1.00 4.42 N
ATOM 548 CA LEU A 70 9.712 5.170 -3.810 1.00 4.42 C
ATOM 549 C LEU A 70 8.614 5.789 -2.952 1.00 4.42 C
ATOM 550 CB LEU A 70 10.780 4.537 -2.914 1.00 4.42 C
ATOM 551 O LEU A 70 8.810 6.853 -2.359 1.00 4.42 O
ATOM 552 CG LEU A 70 10.378 3.255 -2.182 1.00 4.42 C
ATOM 553 CD1 LEU A 70 10.240 2.102 -3.170 1.00 4.42 C
ATOM 554 CD2 LEU A 70 11.395 2.918 -1.097 1.00 4.42 C
ATOM 555 N TYR A 71 7.500 5.181 -2.953 1.00 4.42 N
ATOM 556 CA TYR A 71 6.370 5.703 -2.192 1.00 4.42 C
ATOM 557 C TYR A 71 5.940 4.719 -1.110 1.00 4.42 C
ATOM 558 CB TYR A 71 5.190 6.006 -3.121 1.00 4.42 C
ATOM 559 O TYR A 71 5.994 3.504 -1.311 1.00 4.42 O
ATOM 560 CG TYR A 71 5.502 7.031 -4.184 1.00 4.42 C
ATOM 561 CD1 TYR A 71 6.112 6.661 -5.380 1.00 4.42 C
ATOM 562 CD2 TYR A 71 5.190 8.373 -3.993 1.00 4.42 C
ATOM 563 CE1 TYR A 71 6.403 7.603 -6.361 1.00 4.42 C
ATOM 564 CE2 TYR A 71 5.476 9.324 -4.967 1.00 4.42 C
ATOM 565 OH TYR A 71 6.367 9.867 -7.114 1.00 4.42 O
ATOM 566 CZ TYR A 71 6.081 8.930 -6.146 1.00 4.42 C
ATOM 567 N ARG A 72 5.750 5.231 0.077 1.00 4.42 N
ATOM 568 CA ARG A 72 5.102 4.470 1.140 1.00 4.42 C
ATOM 569 C ARG A 72 3.588 4.648 1.097 1.00 4.42 C
ATOM 570 CB ARG A 72 5.641 4.892 2.509 1.00 4.42 C
ATOM 571 O ARG A 72 3.093 5.772 0.987 1.00 4.42 O
ATOM 572 CG ARG A 72 5.185 4.000 3.652 1.00 4.42 C
ATOM 573 CD ARG A 72 5.797 4.427 4.979 1.00 4.42 C
ATOM 574 NE ARG A 72 5.284 3.630 6.090 1.00 4.42 N
ATOM 575 NH1 ARG A 72 6.305 4.890 7.736 1.00 4.42 N
ATOM 576 NH2 ARG A 72 5.019 3.079 8.304 1.00 4.42 N
ATOM 577 CZ ARG A 72 5.538 3.868 7.374 1.00 4.42 C
ATOM 578 N LEU A 73 2.852 3.545 1.039 1.00 3.21 N
ATOM 579 CA LEU A 73 1.395 3.610 1.029 1.00 3.21 C
ATOM 580 C LEU A 73 0.833 3.435 2.436 1.00 3.21 C
ATOM 581 CB LEU A 73 0.816 2.541 0.099 1.00 3.21 C
ATOM 582 O LEU A 73 1.261 2.544 3.173 1.00 3.21 O
ATOM 583 CG LEU A 73 1.212 2.639 -1.375 1.00 3.21 C
ATOM 584 CD1 LEU A 73 1.030 1.291 -2.064 1.00 3.21 C
ATOM 585 CD2 LEU A 73 0.396 3.719 -2.078 1.00 3.21 C
ATOM 586 N LYS A 74 0.064 4.404 2.921 1.00 4.42 N
ATOM 587 CA LYS A 74 -0.627 4.299 4.203 1.00 4.42 C
ATOM 588 C LYS A 74 -2.140 4.374 4.020 1.00 4.42 C
ATOM 589 CB LYS A 74 -0.159 5.400 5.156 1.00 4.42 C
ATOM 590 O LYS A 74 -2.643 5.256 3.320 1.00 4.42 O
ATOM 591 CG LYS A 74 -0.498 5.139 6.617 1.00 4.42 C
ATOM 592 CD LYS A 74 0.083 6.214 7.526 1.00 4.42 C
ATOM 593 CE LYS A 74 -0.315 5.993 8.979 1.00 4.42 C
ATOM 594 NZ LYS A 74 0.270 7.033 9.878 1.00 4.42 N
ATOM 595 N ALA A 75 -2.781 3.329 4.523 1.00 4.42 N
ATOM 596 CA ALA A 75 -4.241 3.343 4.479 1.00 4.42 C
ATOM 597 C ALA A 75 -4.826 3.741 5.831 1.00 4.42 C
ATOM 598 CB ALA A 75 -4.774 1.977 4.053 1.00 4.42 C
ATOM 599 O ALA A 75 -4.275 3.396 6.879 1.00 4.42 O
ATOM 600 N TYR A 76 -5.770 4.597 5.772 1.00 5.36 N
ATOM 601 CA TYR A 76 -6.435 4.990 7.009 1.00 5.36 C
ATOM 602 C TYR A 76 -7.924 5.215 6.781 1.00 5.36 C
ATOM 603 CB TYR A 76 -5.797 6.259 7.583 1.00 5.36 C
ATOM 604 O TYR A 76 -8.375 5.314 5.637 1.00 5.36 O
ATOM 605 CG TYR A 76 -5.887 7.453 6.665 1.00 5.36 C
ATOM 606 CD1 TYR A 76 -6.916 8.382 6.798 1.00 5.36 C
ATOM 607 CD2 TYR A 76 -4.946 7.653 5.661 1.00 5.36 C
ATOM 608 CE1 TYR A 76 -7.005 9.483 5.952 1.00 5.36 C
ATOM 609 CE2 TYR A 76 -5.024 8.750 4.809 1.00 5.36 C
ATOM 610 OH TYR A 76 -6.138 10.746 4.123 1.00 5.36 O
ATOM 611 CZ TYR A 76 -6.055 9.659 4.963 1.00 5.36 C
ATOM 612 N ARG A 77 -8.726 5.218 7.799 1.00 5.36 N
ATOM 613 CA ARG A 77 -10.169 5.419 7.723 1.00 5.36 C
ATOM 614 C ARG A 77 -10.570 6.753 8.344 1.00 5.36 C
ATOM 615 CB ARG A 77 -10.909 4.274 8.418 1.00 5.36 C
ATOM 616 O ARG A 77 -10.028 7.151 9.377 1.00 5.36 O
ATOM 617 CG ARG A 77 -12.424 4.372 8.322 1.00 5.36 C
ATOM 618 CD ARG A 77 -13.109 3.207 9.024 1.00 5.36 C
ATOM 619 NE ARG A 77 -13.016 1.977 8.244 1.00 5.36 N
ATOM 620 NH1 ARG A 77 -14.417 0.756 9.616 1.00 5.36 N
ATOM 621 NH2 ARG A 77 -13.484 -0.219 7.763 1.00 5.36 N
ATOM 622 CZ ARG A 77 -13.639 0.841 8.542 1.00 5.36 C
ATOM 623 N GLU A 78 -11.384 7.464 7.705 1.00 5.36 N
ATOM 624 CA GLU A 78 -12.045 8.659 8.221 1.00 5.36 C
ATOM 625 C GLU A 78 -13.563 8.519 8.164 1.00 5.36 C
ATOM 626 CB GLU A 78 -11.601 9.899 7.439 1.00 5.36 C
ATOM 627 O GLU A 78 -14.081 7.514 7.673 1.00 5.36 O
ATOM 628 CG GLU A 78 -10.154 10.298 7.690 1.00 5.36 C
ATOM 629 CD GLU A 78 -9.792 11.648 7.092 1.00 5.36 C
ATOM 630 OE1 GLU A 78 -8.647 12.113 7.291 1.00 5.36 O
ATOM 631 OE2 GLU A 78 -10.661 12.247 6.420 1.00 5.36 O
ATOM 632 N LYS A 79 -14.255 9.510 8.676 1.00 5.36 N
ATOM 633 CA LYS A 79 -15.715 9.478 8.716 1.00 5.36 C
ATOM 634 C LYS A 79 -16.297 9.210 7.332 1.00 5.36 C
ATOM 635 CB LYS A 79 -16.265 10.793 9.271 1.00 5.36 C
ATOM 636 O LYS A 79 -17.266 8.460 7.195 1.00 5.36 O
ATOM 637 CG LYS A 79 -16.312 10.853 10.790 1.00 5.36 C
ATOM 638 CD LYS A 79 -16.955 12.144 11.279 1.00 5.36 C
ATOM 639 CE LYS A 79 -16.920 12.247 12.798 1.00 5.36 C
ATOM 640 NZ LYS A 79 -17.524 13.525 13.281 1.00 5.36 N
ATOM 641 N SER A 80 -15.615 9.685 6.280 1.00 5.36 N
ATOM 642 CA SER A 80 -16.194 9.676 4.940 1.00 5.36 C
ATOM 643 C SER A 80 -15.768 8.435 4.163 1.00 5.36 C
ATOM 644 CB SER A 80 -15.787 10.934 4.171 1.00 5.36 C
ATOM 645 O SER A 80 -16.312 8.148 3.094 1.00 5.36 O
ATOM 646 OG SER A 80 -14.376 11.064 4.131 1.00 5.36 O
ATOM 647 N GLY A 81 -14.790 7.696 4.700 1.00 5.36 N
ATOM 648 CA GLY A 81 -14.368 6.508 3.975 1.00 5.36 C
ATOM 649 C GLY A 81 -12.932 6.112 4.264 1.00 5.36 C
ATOM 650 O GLY A 81 -12.367 6.508 5.285 1.00 5.36 O
ATOM 651 N VAL A 82 -12.402 5.137 3.681 1.00 5.36 N
ATOM 652 CA VAL A 82 -11.030 4.653 3.791 1.00 5.36 C
ATOM 653 C VAL A 82 -10.148 5.364 2.767 1.00 5.36 C
ATOM 654 CB VAL A 82 -10.951 3.123 3.591 1.00 5.36 C
ATOM 655 O VAL A 82 -10.540 5.531 1.610 1.00 5.36 O
ATOM 656 CG1 VAL A 82 -9.503 2.642 3.674 1.00 5.36 C
ATOM 657 CG2 VAL A 82 -11.816 2.405 4.626 1.00 5.36 C
ATOM 658 N TYR A 83 -9.046 5.835 3.278 1.00 5.36 N
ATOM 659 CA TYR A 83 -8.137 6.587 2.421 1.00 5.36 C
ATOM 660 C TYR A 83 -6.784 5.894 2.319 1.00 5.36 C
ATOM 661 CB TYR A 83 -7.955 8.013 2.949 1.00 5.36 C
ATOM 662 O TYR A 83 -6.401 5.132 3.211 1.00 5.36 O
ATOM 663 CG TYR A 83 -9.240 8.802 3.021 1.00 5.36 C
ATOM 664 CD1 TYR A 83 -10.101 8.671 4.108 1.00 5.36 C
ATOM 665 CD2 TYR A 83 -9.595 9.680 2.003 1.00 5.36 C
ATOM 666 CE1 TYR A 83 -11.287 9.395 4.177 1.00 5.36 C
ATOM 667 CE2 TYR A 83 -10.778 10.409 2.062 1.00 5.36 C
ATOM 668 OH TYR A 83 -12.789 10.979 3.215 1.00 5.36 O
ATOM 669 CZ TYR A 83 -11.616 10.260 3.151 1.00 5.36 C
ATOM 670 N VAL A 84 -6.217 5.977 1.159 1.00 4.42 N
ATOM 671 CA VAL A 84 -4.820 5.583 1.013 1.00 4.42 C
ATOM 672 C VAL A 84 -3.961 6.815 0.737 1.00 4.42 C
ATOM 673 CB VAL A 84 -4.638 4.544 -0.116 1.00 4.42 C
ATOM 674 O VAL A 84 -4.300 7.638 -0.117 1.00 4.42 O
ATOM 675 CG1 VAL A 84 -3.161 4.207 -0.308 1.00 4.42 C
ATOM 676 CG2 VAL A 84 -5.442 3.281 0.188 1.00 4.42 C
ATOM 677 N ARG A 85 -3.015 6.909 1.573 1.00 4.42 N
ATOM 678 CA ARG A 85 -2.052 8.001 1.472 1.00 4.42 C
ATOM 679 C ARG A 85 -0.722 7.508 0.912 1.00 4.42 C
ATOM 680 CB ARG A 85 -1.835 8.655 2.838 1.00 4.42 C
ATOM 681 O ARG A 85 -0.256 6.423 1.268 1.00 4.42 O
ATOM 682 CG ARG A 85 -1.113 9.992 2.773 1.00 4.42 C
ATOM 683 CD ARG A 85 -0.941 10.607 4.154 1.00 4.42 C
ATOM 684 NE ARG A 85 -2.049 11.496 4.491 1.00 4.42 N
ATOM 685 NH1 ARG A 85 -1.423 11.780 6.696 1.00 4.42 N
ATOM 686 NH2 ARG A 85 -3.293 12.829 5.887 1.00 4.42 N
ATOM 687 CZ ARG A 85 -2.252 12.033 5.691 1.00 4.42 C
ATOM 688 N THR A 86 -0.152 8.200 -0.153 1.00 4.42 N
ATOM 689 CA THR A 86 1.170 7.866 -0.672 1.00 4.42 C
ATOM 690 C THR A 86 2.192 8.924 -0.269 1.00 4.42 C
ATOM 691 CB THR A 86 1.148 7.726 -2.205 1.00 4.42 C
ATOM 692 O THR A 86 1.918 10.123 -0.351 1.00 4.42 O
ATOM 693 CG2 THR A 86 0.290 6.542 -2.638 1.00 4.42 C
ATOM 694 OG1 THR A 86 0.614 8.925 -2.781 1.00 4.42 O
ATOM 695 N ASN A 87 3.286 8.434 0.354 1.00 5.36 N
ATOM 696 CA ASN A 87 4.370 9.361 0.664 1.00 5.36 C
ATOM 697 C ASN A 87 5.610 9.075 -0.179 1.00 5.36 C
ATOM 698 CB ASN A 87 4.716 9.304 2.153 1.00 5.36 C
ATOM 699 O ASN A 87 6.062 7.932 -0.258 1.00 5.36 O
ATOM 700 CG ASN A 87 3.662 9.959 3.024 1.00 5.36 C
ATOM 701 ND2 ASN A 87 3.845 9.882 4.336 1.00 5.36 N
ATOM 702 OD1 ASN A 87 2.690 10.529 2.520 1.00 5.36 O
ATOM 703 N LYS A 88 6.095 10.057 -0.960 1.00 5.36 N
ATOM 704 CA LYS A 88 7.392 9.866 -1.603 1.00 5.36 C
ATOM 705 C LYS A 88 8.509 9.764 -0.569 1.00 5.36 C
ATOM 706 CB LYS A 88 7.682 11.009 -2.577 1.00 5.36 C
ATOM 707 O LYS A 88 8.639 10.630 0.299 1.00 5.36 O
ATOM 708 CG LYS A 88 8.904 10.780 -3.454 1.00 5.36 C
ATOM 709 CD LYS A 88 9.096 11.914 -4.452 1.00 5.36 C
ATOM 710 CE LYS A 88 10.325 11.692 -5.323 1.00 5.36 C
ATOM 711 NZ LYS A 88 10.494 12.781 -6.331 1.00 5.36 N
ATOM 712 N LEU A 89 9.164 8.645 -0.576 1.00 5.36 N
ATOM 713 CA LEU A 89 10.225 8.484 0.412 1.00 5.36 C
ATOM 714 C LEU A 89 11.425 9.361 0.069 1.00 5.36 C
ATOM 715 CB LEU A 89 10.658 7.018 0.498 1.00 5.36 C
ATOM 716 O LEU A 89 11.670 9.653 -1.104 1.00 5.36 O
ATOM 717 CG LEU A 89 9.718 6.077 1.253 1.00 5.36 C
ATOM 718 CD1 LEU A 89 10.100 4.624 0.990 1.00 5.36 C
ATOM 719 CD2 LEU A 89 9.744 6.380 2.747 1.00 5.36 C
ATOM 720 N GLY A 90 12.223 9.812 1.163 1.00 5.36 N
ATOM 721 CA GLY A 90 13.408 10.650 1.084 1.00 5.36 C
ATOM 722 C GLY A 90 13.092 12.133 1.100 1.00 5.36 C
ATOM 723 O GLY A 90 13.993 12.967 0.984 1.00 5.36 O
ATOM 724 N PHE A 91 11.852 12.465 1.066 1.00 6.08 N
ATOM 725 CA PHE A 91 11.399 13.841 1.233 1.00 6.08 C
ATOM 726 C PHE A 91 10.518 13.974 2.470 1.00 6.08 C
ATOM 727 CB PHE A 91 10.634 14.312 -0.008 1.00 6.08 C
ATOM 728 O PHE A 91 9.318 13.699 2.417 1.00 6.08 O
ATOM 729 CG PHE A 91 11.519 14.611 -1.188 1.00 6.08 C
ATOM 730 CD1 PHE A 91 11.797 13.630 -2.132 1.00 6.08 C
ATOM 731 CD2 PHE A 91 12.073 15.874 -1.353 1.00 6.08 C
ATOM 732 CE1 PHE A 91 12.615 13.904 -3.226 1.00 6.08 C
ATOM 733 CE2 PHE A 91 12.891 16.155 -2.443 1.00 6.08 C
ATOM 734 CZ PHE A 91 13.162 15.168 -3.378 1.00 6.08 C
ATOM 735 N GLU A 92 11.137 13.459 3.617 1.00 6.08 N
ATOM 736 CA GLU A 92 10.535 13.509 4.945 1.00 6.08 C
ATOM 737 C GLU A 92 10.313 14.950 5.397 1.00 6.08 C
ATOM 738 CB GLU A 92 11.409 12.768 5.960 1.00 6.08 C
ATOM 739 O GLU A 92 11.270 15.664 5.704 1.00 6.08 O
ATOM 740 CG GLU A 92 10.998 11.320 6.186 1.00 6.08 C
ATOM 741 CD GLU A 92 11.819 10.623 7.259 1.00 6.08 C
ATOM 742 OE1 GLU A 92 11.506 9.461 7.604 1.00 6.08 O
ATOM 743 OE2 GLU A 92 12.783 11.245 7.759 1.00 6.08 O
ATOM 744 N ASP A 93 9.620 15.891 4.677 1.00 6.08 N
ATOM 745 CA ASP A 93 9.157 16.934 5.587 1.00 6.08 C
ATOM 746 C ASP A 93 7.745 16.640 6.087 1.00 6.08 C
ATOM 747 CB ASP A 93 9.199 18.302 4.902 1.00 6.08 C
ATOM 748 O ASP A 93 6.797 16.602 5.299 1.00 6.08 O
ATOM 749 CG ASP A 93 8.970 19.454 5.864 1.00 6.08 C
ATOM 750 OD1 ASP A 93 9.176 20.624 5.475 1.00 6.08 O
ATOM 751 OD2 ASP A 93 8.583 19.190 7.023 1.00 6.08 O
ATOM 752 N PRO A 94 7.665 15.732 7.134 1.00 6.08 N
ATOM 753 CA PRO A 94 6.298 15.546 7.627 1.00 6.08 C
ATOM 754 C PRO A 94 5.438 16.798 7.468 1.00 6.08 C
ATOM 755 CB PRO A 94 6.500 15.207 9.106 1.00 6.08 C
ATOM 756 O PRO A 94 4.211 16.701 7.386 1.00 6.08 O
ATOM 757 CG PRO A 94 7.963 15.397 9.346 1.00 6.08 C
ATOM 758 CD PRO A 94 8.633 15.652 8.026 1.00 6.08 C
ATOM 759 N LYS A 95 6.057 18.015 7.264 1.00 6.08 N
ATOM 760 CA LYS A 95 5.244 19.214 7.077 1.00 6.08 C
ATOM 761 C LYS A 95 5.046 19.517 5.595 1.00 6.08 C
ATOM 762 CB LYS A 95 5.887 20.413 7.776 1.00 6.08 C
ATOM 763 O LYS A 95 4.278 20.413 5.236 1.00 6.08 O
ATOM 764 CG LYS A 95 5.879 20.321 9.295 1.00 6.08 C
ATOM 765 CD LYS A 95 6.403 21.600 9.935 1.00 6.08 C
ATOM 766 CE LYS A 95 6.462 21.483 11.452 1.00 6.08 C
ATOM 767 NZ LYS A 95 6.972 22.736 12.085 1.00 6.08 N
ATOM 768 N SER A 96 5.718 18.813 4.741 1.00 6.08 N
ATOM 769 CA SER A 96 5.637 19.195 3.335 1.00 6.08 C
ATOM 770 C SER A 96 4.505 18.459 2.626 1.00 6.08 C
ATOM 771 CB SER A 96 6.963 18.912 2.626 1.00 6.08 C
ATOM 772 O SER A 96 4.417 17.231 2.696 1.00 6.08 O
ATOM 773 OG SER A 96 6.791 17.942 1.607 1.00 6.08 O
ATOM 774 N PHE A 97 3.312 18.985 2.701 1.00 6.08 N
ATOM 775 CA PHE A 97 2.069 18.645 2.019 1.00 6.08 C
ATOM 776 C PHE A 97 2.310 18.435 0.529 1.00 6.08 C
ATOM 777 CB PHE A 97 1.020 19.741 2.232 1.00 6.08 C
ATOM 778 O PHE A 97 1.445 17.913 -0.178 1.00 6.08 O
ATOM 779 CG PHE A 97 0.311 19.653 3.556 1.00 6.08 C
ATOM 780 CD1 PHE A 97 0.741 20.404 4.643 1.00 6.08 C
ATOM 781 CD2 PHE A 97 -0.787 18.817 3.714 1.00 6.08 C
ATOM 782 CE1 PHE A 97 0.086 20.325 5.869 1.00 6.08 C
ATOM 783 CE2 PHE A 97 -1.447 18.732 4.937 1.00 6.08 C
ATOM 784 CZ PHE A 97 -1.008 19.486 6.014 1.00 6.08 C
ATOM 785 N LEU A 98 3.513 18.640 0.039 1.00 6.08 N
ATOM 786 CA LEU A 98 3.587 18.842 -1.404 1.00 6.08 C
ATOM 787 C LEU A 98 3.826 17.520 -2.126 1.00 6.08 C
ATOM 788 CB LEU A 98 4.699 19.835 -1.751 1.00 6.08 C
ATOM 789 O LEU A 98 3.478 17.377 -3.300 1.00 6.08 O
ATOM 790 CG LEU A 98 4.372 21.315 -1.552 1.00 6.08 C
ATOM 791 CD1 LEU A 98 5.651 22.145 -1.553 1.00 6.08 C
ATOM 792 CD2 LEU A 98 3.413 21.801 -2.634 1.00 6.08 C
ATOM 793 N SER A 99 3.933 16.395 -1.418 1.00 6.08 N
ATOM 794 CA SER A 99 3.847 15.299 -2.377 1.00 6.08 C
ATOM 795 C SER A 99 2.856 14.236 -1.915 1.00 6.08 C
ATOM 796 CB SER A 99 5.222 14.666 -2.593 1.00 6.08 C
ATOM 797 O SER A 99 3.126 13.039 -2.024 1.00 6.08 O
ATOM 798 OG SER A 99 6.045 14.848 -1.453 1.00 6.08 O
ATOM 799 N ILE A 100 1.863 14.672 -1.135 1.00 6.08 N
ATOM 800 CA ILE A 100 0.897 13.774 -0.510 1.00 6.08 C
ATOM 801 C ILE A 100 -0.327 13.626 -1.411 1.00 6.08 C
ATOM 802 CB ILE A 100 0.475 14.281 0.887 1.00 6.08 C
ATOM 803 O ILE A 100 -0.866 14.619 -1.905 1.00 6.08 O
ATOM 804 CG1 ILE A 100 1.693 14.364 1.815 1.00 6.08 C
ATOM 805 CG2 ILE A 100 -0.608 13.379 1.485 1.00 6.08 C
ATOM 806 CD1 ILE A 100 1.410 15.041 3.149 1.00 6.08 C
ATOM 807 N LYS A 101 -0.627 12.452 -2.003 1.00 6.08 N
ATOM 808 CA LYS A 101 -1.914 12.267 -2.668 1.00 6.08 C
ATOM 809 C LYS A 101 -2.834 11.369 -1.846 1.00 6.08 C
ATOM 810 CB LYS A 101 -1.717 11.677 -4.065 1.00 6.08 C
ATOM 811 O LYS A 101 -2.372 10.433 -1.190 1.00 6.08 O
ATOM 812 CG LYS A 101 -1.039 12.621 -5.046 1.00 6.08 C
ATOM 813 CD LYS A 101 -1.055 12.062 -6.463 1.00 6.08 C
ATOM 814 CE LYS A 101 -0.350 12.992 -7.441 1.00 6.08 C
ATOM 815 NZ LYS A 101 -0.430 12.486 -8.844 1.00 6.08 N
ATOM 816 N GLU A 102 -3.972 11.868 -1.441 1.00 6.08 N
ATOM 817 CA GLU A 102 -5.024 11.157 -0.721 1.00 6.08 C
ATOM 818 C GLU A 102 -6.074 10.605 -1.681 1.00 6.08 C
ATOM 819 CB GLU A 102 -5.686 12.076 0.310 1.00 6.08 C
ATOM 820 O GLU A 102 -6.525 11.308 -2.587 1.00 6.08 O
ATOM 821 CG GLU A 102 -6.179 11.350 1.553 1.00 6.08 C
ATOM 822 CD GLU A 102 -6.742 12.286 2.611 1.00 6.08 C
ATOM 823 OE1 GLU A 102 -7.929 12.141 2.980 1.00 6.08 O
ATOM 824 OE2 GLU A 102 -5.989 13.172 3.073 1.00 6.08 O
ATOM 825 N TYR A 103 -6.415 9.341 -1.509 1.00 5.36 N
ATOM 826 CA TYR A 103 -7.466 8.743 -2.325 1.00 5.36 C
ATOM 827 C TYR A 103 -8.614 8.244 -1.456 1.00 5.36 C
ATOM 828 CB TYR A 103 -6.906 7.589 -3.163 1.00 5.36 C
ATOM 829 O TYR A 103 -8.406 7.443 -0.541 1.00 5.36 O
ATOM 830 CG TYR A 103 -5.758 7.990 -4.057 1.00 5.36 C
ATOM 831 CD1 TYR A 103 -4.440 7.899 -3.614 1.00 5.36 C
ATOM 832 CD2 TYR A 103 -5.988 8.459 -5.345 1.00 5.36 C
ATOM 833 CE1 TYR A 103 -3.379 8.269 -4.434 1.00 5.36 C
ATOM 834 CE2 TYR A 103 -4.935 8.832 -6.174 1.00 5.36 C
ATOM 835 OH TYR A 103 -2.589 9.101 -6.526 1.00 5.36 O
ATOM 836 CZ TYR A 103 -3.636 8.733 -5.710 1.00 5.36 C
ATOM 837 N LYS A 104 -9.836 8.844 -1.571 1.00 6.08 N
ATOM 838 CA LYS A 104 -11.038 8.471 -0.832 1.00 6.08 C
ATOM 839 C LYS A 104 -11.649 7.188 -1.387 1.00 6.08 C
ATOM 840 CB LYS A 104 -12.066 9.602 -0.872 1.00 6.08 C
ATOM 841 O LYS A 104 -11.782 7.033 -2.603 1.00 6.08 O
ATOM 842 CG LYS A 104 -13.244 9.402 0.070 1.00 6.08 C
ATOM 843 CD LYS A 104 -14.209 10.579 0.017 1.00 6.08 C
ATOM 844 CE LYS A 104 -15.411 10.360 0.925 1.00 6.08 C
ATOM 845 NZ LYS A 104 -16.346 11.524 0.898 1.00 6.08 N
ATOM 846 N PHE A 105 -11.952 6.243 -0.555 1.00 6.08 N
ATOM 847 CA PHE A 105 -12.601 4.981 -0.891 1.00 6.08 C
ATOM 848 C PHE A 105 -14.029 4.948 -0.359 1.00 6.08 C
ATOM 849 CB PHE A 105 -11.804 3.799 -0.330 1.00 6.08 C
ATOM 850 O PHE A 105 -14.252 5.098 0.844 1.00 6.08 O
ATOM 851 CG PHE A 105 -11.481 2.744 -1.354 1.00 6.08 C
ATOM 852 CD1 PHE A 105 -10.418 2.913 -2.234 1.00 6.08 C
ATOM 853 CD2 PHE A 105 -12.239 1.584 -1.436 1.00 6.08 C
ATOM 854 CE1 PHE A 105 -10.116 1.938 -3.182 1.00 6.08 C
ATOM 855 CE2 PHE A 105 -11.944 0.606 -2.382 1.00 6.08 C
ATOM 856 CZ PHE A 105 -10.883 0.785 -3.254 1.00 6.08 C
ATOM 857 N GLY A 106 -15.105 4.749 -1.141 1.00 6.08 N
ATOM 858 CA GLY A 106 -16.469 4.462 -0.727 1.00 6.08 C
ATOM 859 C GLY A 106 -17.097 5.584 0.078 1.00 6.08 C
ATOM 860 O GLY A 106 -16.419 6.547 0.445 1.00 6.08 O
ATOM 861 N THR A 107 -18.460 5.770 -0.034 1.00 6.08 N
ATOM 862 CA THR A 107 -19.388 6.728 0.555 1.00 6.08 C
ATOM 863 C THR A 107 -20.150 6.098 1.717 1.00 6.08 C
ATOM 864 CB THR A 107 -20.386 7.256 -0.492 1.00 6.08 C
ATOM 865 O THR A 107 -21.036 5.267 1.507 1.00 6.08 O
ATOM 866 CG2 THR A 107 -19.699 8.182 -1.490 1.00 6.08 C
ATOM 867 OG1 THR A 107 -20.957 6.148 -1.200 1.00 6.08 O
ATOM 868 N ARG A 108 -19.518 5.476 2.709 1.00 6.08 N
ATOM 869 CA ARG A 108 -20.503 5.366 3.780 1.00 6.08 C
ATOM 870 C ARG A 108 -20.263 6.422 4.855 1.00 6.08 C
ATOM 871 CB ARG A 108 -20.469 3.968 4.402 1.00 6.08 C
ATOM 872 O ARG A 108 -19.123 6.646 5.268 1.00 6.08 O
ATOM 873 CG ARG A 108 -21.303 2.941 3.653 1.00 6.08 C
ATOM 874 CD ARG A 108 -21.351 1.609 4.389 1.00 6.08 C
ATOM 875 NE ARG A 108 -22.338 0.706 3.804 1.00 6.08 N
ATOM 876 NH1 ARG A 108 -22.022 -0.977 5.356 1.00 6.08 N
ATOM 877 NH2 ARG A 108 -23.549 -1.241 3.667 1.00 6.08 N
ATOM 878 CZ ARG A 108 -22.634 -0.502 4.277 1.00 6.08 C
ATOM 879 N THR A 109 -21.000 7.550 4.650 1.00 6.08 N
ATOM 880 CA THR A 109 -21.263 8.726 5.472 1.00 6.08 C
ATOM 881 C THR A 109 -21.852 8.323 6.821 1.00 6.08 C
ATOM 882 CB THR A 109 -22.219 9.702 4.762 1.00 6.08 C
ATOM 883 O THR A 109 -22.761 7.492 6.883 1.00 6.08 O
ATOM 884 CG2 THR A 109 -21.477 10.545 3.730 1.00 6.08 C
ATOM 885 OG1 THR A 109 -23.249 8.956 4.102 1.00 6.08 O
ATOM 886 N GLY A 110 -21.151 8.030 7.805 1.00 6.08 N
ATOM 887 CA GLY A 110 -21.715 8.302 9.117 1.00 6.08 C
ATOM 888 C GLY A 110 -20.888 7.731 10.253 1.00 6.08 C
ATOM 889 O GLY A 110 -20.720 6.514 10.354 1.00 6.08 O
ATOM 890 N GLY A 111 -20.142 8.505 10.862 1.00 6.08 N
ATOM 891 CA GLY A 111 -19.936 8.533 12.301 1.00 6.08 C
ATOM 892 C GLY A 111 -18.518 8.904 12.693 1.00 6.08 C
ATOM 893 O GLY A 111 -17.638 9.007 11.836 1.00 6.08 O
ATOM 894 N ASN A 112 -18.313 9.718 13.747 1.00 6.08 N
ATOM 895 CA ASN A 112 -17.174 10.179 14.534 1.00 6.08 C
ATOM 896 C ASN A 112 -16.127 9.082 14.702 1.00 6.08 C
ATOM 897 CB ASN A 112 -17.637 10.685 15.902 1.00 6.08 C
ATOM 898 O ASN A 112 -16.444 7.978 15.149 1.00 6.08 O
ATOM 899 CG ASN A 112 -18.364 12.013 15.817 1.00 6.08 C
ATOM 900 ND2 ASN A 112 -19.255 12.262 16.770 1.00 6.08 N
ATOM 901 OD1 ASN A 112 -18.128 12.807 14.904 1.00 6.08 O
ATOM 902 N PHE A 113 -14.987 8.972 14.050 1.00 6.08 N
ATOM 903 CA PHE A 113 -14.107 7.891 14.478 1.00 6.08 C
ATOM 904 C PHE A 113 -12.665 8.373 14.576 1.00 6.08 C
ATOM 905 CB PHE A 113 -14.201 6.706 13.512 1.00 6.08 C
ATOM 906 O PHE A 113 -12.245 9.251 13.819 1.00 6.08 O
ATOM 907 CG PHE A 113 -15.131 5.617 13.975 1.00 6.08 C
ATOM 908 CD1 PHE A 113 -16.472 5.629 13.613 1.00 6.08 C
ATOM 909 CD2 PHE A 113 -14.664 4.581 14.774 1.00 6.08 C
ATOM 910 CE1 PHE A 113 -17.336 4.623 14.040 1.00 6.08 C
ATOM 911 CE2 PHE A 113 -15.520 3.572 15.204 1.00 6.08 C
ATOM 912 CZ PHE A 113 -16.856 3.595 14.837 1.00 6.08 C
ATOM 913 N THR A 114 -11.825 7.651 15.237 1.00 6.08 N
ATOM 914 CA THR A 114 -10.413 7.467 15.554 1.00 6.08 C
ATOM 915 C THR A 114 -10.065 5.983 15.631 1.00 6.08 C
ATOM 916 CB THR A 114 -10.044 8.154 16.882 1.00 6.08 C
ATOM 917 O THR A 114 -10.307 5.336 16.652 1.00 6.08 O
ATOM 918 CG2 THR A 114 -10.124 9.672 16.757 1.00 6.08 C
ATOM 919 OG1 THR A 114 -10.951 7.722 17.904 1.00 6.08 O
ATOM 920 N GLY A 115 -10.385 5.096 14.476 1.00 6.08 N
ATOM 921 CA GLY A 115 -9.894 3.756 14.757 1.00 6.08 C
ATOM 922 C GLY A 115 -9.108 3.156 13.607 1.00 6.08 C
ATOM 923 O GLY A 115 -8.864 3.823 12.600 1.00 6.08 O
ATOM 924 N GLU A 116 -8.292 2.078 13.803 1.00 6.08 N
ATOM 925 CA GLU A 116 -7.455 1.166 13.029 1.00 6.08 C
ATOM 926 C GLU A 116 -8.271 0.435 11.966 1.00 6.08 C
ATOM 927 CB GLU A 116 -6.766 0.156 13.950 1.00 6.08 C
ATOM 928 O GLU A 116 -9.471 0.214 12.141 1.00 6.08 O
ATOM 929 CG GLU A 116 -5.620 0.745 14.760 1.00 6.08 C
ATOM 930 CD GLU A 116 -4.833 -0.301 15.533 1.00 6.08 C
ATOM 931 OE1 GLU A 116 -3.793 0.046 16.138 1.00 6.08 O
ATOM 932 OE2 GLU A 116 -5.258 -1.478 15.533 1.00 6.08 O
ATOM 933 N LEU A 117 -7.867 0.276 10.616 1.00 5.36 N
ATOM 934 CA LEU A 117 -8.515 -0.475 9.546 1.00 5.36 C
ATOM 935 C LEU A 117 -8.722 -1.930 9.952 1.00 5.36 C
ATOM 936 CB LEU A 117 -7.684 -0.404 8.263 1.00 5.36 C
ATOM 937 O LEU A 117 -7.933 -2.483 10.723 1.00 5.36 O
ATOM 938 CG LEU A 117 -7.563 0.973 7.608 1.00 5.36 C
ATOM 939 CD1 LEU A 117 -6.504 0.947 6.511 1.00 5.36 C
ATOM 940 CD2 LEU A 117 -8.910 1.418 7.048 1.00 5.36 C
ATOM 941 N THR A 118 -9.851 -2.455 9.647 1.00 5.36 N
ATOM 942 CA THR A 118 -10.035 -3.895 9.790 1.00 5.36 C
ATOM 943 C THR A 118 -9.157 -4.654 8.798 1.00 5.36 C
ATOM 944 CB THR A 118 -11.508 -4.294 9.584 1.00 5.36 C
ATOM 945 O THR A 118 -8.605 -4.060 7.869 1.00 5.36 O
ATOM 946 CG2 THR A 118 -12.428 -3.487 10.493 1.00 5.36 C
ATOM 947 OG1 THR A 118 -11.875 -4.057 8.219 1.00 5.36 O
ATOM 948 N LYS A 119 -8.889 -5.923 9.112 1.00 6.08 N
ATOM 949 CA LYS A 119 -8.123 -6.769 8.201 1.00 6.08 C
ATOM 950 C LYS A 119 -8.726 -6.753 6.799 1.00 6.08 C
ATOM 951 CB LYS A 119 -8.057 -8.204 8.727 1.00 6.08 C
ATOM 952 O LYS A 119 -8.000 -6.675 5.806 1.00 6.08 O
ATOM 953 CG LYS A 119 -7.022 -9.073 8.027 1.00 6.08 C
ATOM 954 CD LYS A 119 -6.951 -10.463 8.644 1.00 6.08 C
ATOM 955 CE LYS A 119 -6.004 -11.371 7.872 1.00 6.08 C
ATOM 956 NZ LYS A 119 -5.944 -12.741 8.463 1.00 6.08 N
ATOM 957 N GLN A 120 -10.033 -6.874 6.687 1.00 6.08 N
ATOM 958 CA GLN A 120 -10.739 -6.867 5.410 1.00 6.08 C
ATOM 959 C GLN A 120 -10.510 -5.558 4.661 1.00 6.08 C
ATOM 960 CB GLN A 120 -12.236 -7.096 5.623 1.00 6.08 C
ATOM 961 O GLN A 120 -10.287 -5.560 3.449 1.00 6.08 O
ATOM 962 CG GLN A 120 -12.965 -7.594 4.383 1.00 6.08 C
ATOM 963 CD GLN A 120 -14.269 -8.298 4.711 1.00 6.08 C
ATOM 964 NE2 GLN A 120 -14.806 -9.032 3.742 1.00 6.08 N
ATOM 965 OE1 GLN A 120 -14.788 -8.184 5.826 1.00 6.08 O
ATOM 966 N GLU A 121 -10.563 -4.457 5.339 1.00 5.36 N
ATOM 967 CA GLU A 121 -10.315 -3.150 4.738 1.00 5.36 C
ATOM 968 C GLU A 121 -8.891 -3.052 4.198 1.00 5.36 C
ATOM 969 CB GLU A 121 -10.571 -2.034 5.753 1.00 5.36 C
ATOM 970 O GLU A 121 -8.667 -2.500 3.119 1.00 5.36 O
ATOM 971 CG GLU A 121 -12.041 -1.836 6.092 1.00 5.36 C
ATOM 972 CD GLU A 121 -12.266 -0.891 7.262 1.00 5.36 C
ATOM 973 OE1 GLU A 121 -13.256 -0.126 7.243 1.00 5.36 O
ATOM 974 OE2 GLU A 121 -11.443 -0.916 8.205 1.00 5.36 O
ATOM 975 N LEU A 122 -7.942 -3.571 4.960 1.00 5.36 N
ATOM 976 CA LEU A 122 -6.554 -3.544 4.512 1.00 5.36 C
ATOM 977 C LEU A 122 -6.385 -4.331 3.217 1.00 5.36 C
ATOM 978 CB LEU A 122 -5.632 -4.115 5.593 1.00 5.36 C
ATOM 979 O LEU A 122 -5.705 -3.876 2.294 1.00 5.36 O
ATOM 980 CG LEU A 122 -5.295 -3.183 6.758 1.00 5.36 C
ATOM 981 CD1 LEU A 122 -4.667 -3.971 7.903 1.00 5.36 C
ATOM 982 CD2 LEU A 122 -4.365 -2.066 6.298 1.00 5.36 C
ATOM 983 N VAL A 123 -6.991 -5.567 3.232 1.00 5.36 N
ATOM 984 CA VAL A 123 -6.926 -6.409 2.042 1.00 5.36 C
ATOM 985 C VAL A 123 -7.518 -5.664 0.848 1.00 5.36 C
ATOM 986 CB VAL A 123 -7.667 -7.749 2.255 1.00 5.36 C
ATOM 987 O VAL A 123 -6.921 -5.633 -0.230 1.00 5.36 O
ATOM 988 CG1 VAL A 123 -7.796 -8.509 0.936 1.00 5.36 C
ATOM 989 CG2 VAL A 123 -6.942 -8.599 3.296 1.00 5.36 C
ATOM 990 N TYR A 124 -8.671 -5.070 1.043 1.00 5.36 N
ATOM 991 CA TYR A 124 -9.359 -4.338 -0.015 1.00 5.36 C
ATOM 992 C TYR A 124 -8.521 -3.160 -0.496 1.00 5.36 C
ATOM 993 CB TYR A 124 -10.724 -3.844 0.473 1.00 5.36 C
ATOM 994 O TYR A 124 -8.387 -2.937 -1.702 1.00 5.36 O
ATOM 995 CG TYR A 124 -11.884 -4.667 -0.033 1.00 5.36 C
ATOM 996 CD1 TYR A 124 -12.554 -5.552 0.808 1.00 5.36 C
ATOM 997 CD2 TYR A 124 -12.312 -4.561 -1.352 1.00 5.36 C
ATOM 998 CE1 TYR A 124 -13.622 -6.314 0.346 1.00 5.36 C
ATOM 999 CE2 TYR A 124 -13.379 -5.318 -1.825 1.00 5.36 C
ATOM 1000 OH TYR A 124 -15.084 -6.942 -1.432 1.00 5.36 O
ATOM 1001 CZ TYR A 124 -14.027 -6.190 -0.969 1.00 5.36 C
ATOM 1002 N THR A 125 -8.064 -2.317 0.476 1.00 5.36 N
ATOM 1003 CA THR A 125 -7.230 -1.175 0.117 1.00 5.36 C
ATOM 1004 C THR A 125 -6.008 -1.626 -0.679 1.00 5.36 C
ATOM 1005 CB THR A 125 -6.774 -0.402 1.368 1.00 5.36 C
ATOM 1006 O THR A 125 -5.643 -0.999 -1.675 1.00 5.36 O
ATOM 1007 CG2 THR A 125 -7.392 0.992 1.408 1.00 5.36 C
ATOM 1008 OG1 THR A 125 -7.173 -1.123 2.540 1.00 5.36 O
ATOM 1009 N ASN A 126 -5.437 -2.705 -0.271 1.00 5.36 N
ATOM 1010 CA ASN A 126 -4.265 -3.214 -0.977 1.00 5.36 C
ATOM 1011 C ASN A 126 -4.614 -3.656 -2.395 1.00 5.36 C
ATOM 1012 CB ASN A 126 -3.631 -4.370 -0.201 1.00 5.36 C
ATOM 1013 O ASN A 126 -3.866 -3.384 -3.336 1.00 5.36 O
ATOM 1014 CG ASN A 126 -2.693 -3.896 0.891 1.00 5.36 C
ATOM 1015 ND2 ASN A 126 -2.429 -4.760 1.864 1.00 5.36 N
ATOM 1016 OD1 ASN A 126 -2.209 -2.761 0.861 1.00 5.36 O
ATOM 1017 N GLN A 127 -5.691 -4.483 -2.497 1.00 5.36 N
ATOM 1018 CA GLN A 127 -6.138 -4.897 -3.823 1.00 5.36 C
ATOM 1019 C GLN A 127 -6.385 -3.689 -4.722 1.00 5.36 C
ATOM 1020 CB GLN A 127 -7.407 -5.744 -3.721 1.00 5.36 C
ATOM 1021 O GLN A 127 -5.973 -3.679 -5.884 1.00 5.36 O
ATOM 1022 CG GLN A 127 -7.729 -6.525 -4.989 1.00 5.36 C
ATOM 1023 CD GLN A 127 -8.927 -7.440 -4.826 1.00 5.36 C
ATOM 1024 NE2 GLN A 127 -9.350 -8.064 -5.921 1.00 5.36 N
ATOM 1025 OE1 GLN A 127 -9.468 -7.587 -3.726 1.00 5.36 O
ATOM 1026 N TRP A 128 -7.149 -2.688 -4.151 1.00 5.36 N
ATOM 1027 CA TRP A 128 -7.418 -1.471 -4.911 1.00 5.36 C
ATOM 1028 C TRP A 128 -6.119 -0.818 -5.371 1.00 5.36 C
ATOM 1029 CB TRP A 128 -8.232 -0.482 -4.072 1.00 5.36 C
ATOM 1030 O TRP A 128 -5.992 -0.427 -6.534 1.00 5.36 O
ATOM 1031 CG TRP A 128 -8.637 0.757 -4.813 1.00 5.36 C
ATOM 1032 CD1 TRP A 128 -9.759 0.931 -5.576 1.00 5.36 C
ATOM 1033 CD2 TRP A 128 -7.919 1.993 -4.866 1.00 5.36 C
ATOM 1034 CE2 TRP A 128 -8.665 2.875 -5.680 1.00 5.36 C
ATOM 1035 CE3 TRP A 128 -6.717 2.442 -4.304 1.00 5.36 C
ATOM 1036 NE1 TRP A 128 -9.781 2.203 -6.099 1.00 5.36 N
ATOM 1037 CH2 TRP A 128 -7.067 4.595 -5.381 1.00 5.36 C
ATOM 1038 CZ2 TRP A 128 -8.247 4.181 -5.944 1.00 5.36 C
ATOM 1039 CZ3 TRP A 128 -6.302 3.742 -4.568 1.00 5.36 C
ATOM 1040 N VAL A 129 -5.185 -0.613 -4.368 1.00 4.42 N
ATOM 1041 CA VAL A 129 -3.899 -0.000 -4.687 1.00 4.42 C
ATOM 1042 C VAL A 129 -3.213 -0.789 -5.800 1.00 4.42 C
ATOM 1043 CB VAL A 129 -2.983 0.077 -3.446 1.00 4.42 C
ATOM 1044 O VAL A 129 -2.691 -0.205 -6.753 1.00 4.42 O
ATOM 1045 CG1 VAL A 129 -1.562 0.471 -3.846 1.00 4.42 C
ATOM 1046 CG2 VAL A 129 -3.548 1.065 -2.427 1.00 4.42 C
ATOM 1047 N ASN A 130 -3.323 -2.084 -5.765 1.00 5.36 N
ATOM 1048 CA ASN A 130 -2.699 -2.948 -6.762 1.00 5.36 C
ATOM 1049 C ASN A 130 -3.320 -2.751 -8.142 1.00 5.36 C
ATOM 1050 CB ASN A 130 -2.799 -4.415 -6.339 1.00 5.36 C
ATOM 1051 O ASN A 130 -2.613 -2.751 -9.151 1.00 5.36 O
ATOM 1052 CG ASN A 130 -1.767 -4.793 -5.294 1.00 5.36 C
ATOM 1053 ND2 ASN A 130 -2.027 -5.874 -4.568 1.00 5.36 N
ATOM 1054 OD1 ASN A 130 -0.746 -4.118 -5.140 1.00 5.36 O
ATOM 1055 N GLU A 131 -4.600 -2.603 -8.153 1.00 5.36 N
ATOM 1056 CA GLU A 131 -5.337 -2.535 -9.412 1.00 5.36 C
ATOM 1057 C GLU A 131 -5.256 -1.140 -10.024 1.00 5.36 C
ATOM 1058 CB GLU A 131 -6.800 -2.932 -9.200 1.00 5.36 C
ATOM 1059 O GLU A 131 -5.324 -0.988 -11.246 1.00 5.36 O
ATOM 1060 CG GLU A 131 -7.000 -4.413 -8.911 1.00 5.36 C
ATOM 1061 CD GLU A 131 -8.445 -4.776 -8.611 1.00 5.36 C
ATOM 1062 OE1 GLU A 131 -8.733 -5.970 -8.365 1.00 5.36 O
ATOM 1063 OE2 GLU A 131 -9.297 -3.860 -8.623 1.00 5.36 O
ATOM 1064 N ASN A 132 -5.147 -0.162 -9.186 1.00 5.36 N
ATOM 1065 CA ASN A 132 -5.357 1.190 -9.693 1.00 5.36 C
ATOM 1066 C ASN A 132 -4.037 1.936 -9.863 1.00 5.36 C
ATOM 1067 CB ASN A 132 -6.292 1.971 -8.767 1.00 5.36 C
ATOM 1068 O ASN A 132 -3.931 2.838 -10.696 1.00 5.36 O
ATOM 1069 CG ASN A 132 -7.729 1.494 -8.851 1.00 5.36 C
ATOM 1070 ND2 ASN A 132 -8.165 0.745 -7.845 1.00 5.36 N
ATOM 1071 OD1 ASN A 132 -8.441 1.795 -9.813 1.00 5.36 O
ATOM 1072 N ILE A 133 -3.015 1.608 -8.992 1.00 5.36 N
ATOM 1073 CA ILE A 133 -1.781 2.384 -9.062 1.00 5.36 C
ATOM 1074 C ILE A 133 -0.907 1.861 -10.200 1.00 5.36 C
ATOM 1075 CB ILE A 133 -1.007 2.336 -7.726 1.00 5.36 C
ATOM 1076 O ILE A 133 -0.112 2.609 -10.773 1.00 5.36 O
ATOM 1077 CG1 ILE A 133 -1.777 3.089 -6.635 1.00 5.36 C
ATOM 1078 CG2 ILE A 133 0.402 2.911 -7.897 1.00 5.36 C
ATOM 1079 CD1 ILE A 133 -1.113 3.045 -5.266 1.00 5.36 C
ATOM 1080 N THR A 134 -1.214 0.937 -10.975 1.00 6.08 N
ATOM 1081 CA THR A 134 -0.412 0.479 -12.104 1.00 6.08 C
ATOM 1082 C THR A 134 -0.466 1.485 -13.250 1.00 6.08 C
ATOM 1083 CB THR A 134 -0.887 -0.898 -12.605 1.00 6.08 C
ATOM 1084 O THR A 134 0.513 1.656 -13.980 1.00 6.08 O
ATOM 1085 CG2 THR A 134 0.024 -2.012 -12.097 1.00 6.08 C
ATOM 1086 OG1 THR A 134 -2.220 -1.137 -12.137 1.00 6.08 O
ATOM 1087 N LEU A 135 -1.656 2.194 -13.502 1.00 6.08 N
ATOM 1088 CA LEU A 135 -2.187 2.386 -14.847 1.00 6.08 C
ATOM 1089 C LEU A 135 -2.051 3.841 -15.283 1.00 6.08 C
ATOM 1090 CB LEU A 135 -3.656 1.958 -14.908 1.00 6.08 C
ATOM 1091 O LEU A 135 -2.144 4.147 -16.474 1.00 6.08 O
ATOM 1092 CG LEU A 135 -3.923 0.452 -14.925 1.00 6.08 C
ATOM 1093 CD1 LEU A 135 -5.388 0.171 -14.609 1.00 6.08 C
ATOM 1094 CD2 LEU A 135 -3.538 -0.144 -16.274 1.00 6.08 C
ATOM 1095 N ALA A 136 -1.314 4.761 -14.697 1.00 6.08 N
ATOM 1096 CA ALA A 136 -1.322 5.912 -15.597 1.00 6.08 C
ATOM 1097 C ALA A 136 0.036 6.607 -15.610 1.00 6.08 C
ATOM 1098 CB ALA A 136 -2.417 6.896 -15.193 1.00 6.08 C
ATOM 1099 O ALA A 136 0.626 6.851 -14.555 1.00 6.08 O
ATOM 1100 N ASN A 137 1.001 6.147 -16.376 1.00 6.08 N
ATOM 1101 CA ASN A 137 1.962 7.100 -16.923 1.00 6.08 C
ATOM 1102 C ASN A 137 2.561 7.982 -15.832 1.00 6.08 C
ATOM 1103 CB ASN A 137 1.305 7.963 -18.003 1.00 6.08 C
ATOM 1104 O ASN A 137 2.685 9.196 -16.007 1.00 6.08 O
ATOM 1105 CG ASN A 137 1.244 7.267 -19.349 1.00 6.08 C
ATOM 1106 ND2 ASN A 137 0.354 7.734 -20.218 1.00 6.08 N
ATOM 1107 OD1 ASN A 137 1.989 6.318 -19.606 1.00 6.08 O
ATOM 1108 N GLY A 138 2.939 7.445 -14.762 1.00 6.08 N
ATOM 1109 CA GLY A 138 3.642 8.286 -13.808 1.00 6.08 C
ATOM 1110 C GLY A 138 2.721 9.212 -13.036 1.00 6.08 C
ATOM 1111 O GLY A 138 3.179 10.003 -12.209 1.00 6.08 O
ATOM 1112 N TYR A 139 1.463 9.234 -13.302 1.00 6.08 N
ATOM 1113 CA TYR A 139 0.469 10.113 -12.696 1.00 6.08 C
ATOM 1114 C TYR A 139 -0.736 9.318 -12.207 1.00 6.08 C
ATOM 1115 CB TYR A 139 0.019 11.184 -13.694 1.00 6.08 C
ATOM 1116 O TYR A 139 -1.121 8.321 -12.822 1.00 6.08 O
ATOM 1117 CG TYR A 139 0.919 12.395 -13.732 1.00 6.08 C
ATOM 1118 CD1 TYR A 139 1.986 12.467 -14.625 1.00 6.08 C
ATOM 1119 CD2 TYR A 139 0.705 13.469 -12.874 1.00 6.08 C
ATOM 1120 CE1 TYR A 139 2.819 13.580 -14.662 1.00 6.08 C
ATOM 1121 CE2 TYR A 139 1.532 14.587 -12.903 1.00 6.08 C
ATOM 1122 OH TYR A 139 3.406 15.738 -13.831 1.00 6.08 O
ATOM 1123 CZ TYR A 139 2.584 14.634 -13.799 1.00 6.08 C
ATOM 1124 N ILE A 140 -0.939 9.058 -10.837 1.00 6.08 N
ATOM 1125 CA ILE A 140 -2.155 8.654 -10.138 1.00 6.08 C
ATOM 1126 C ILE A 140 -3.276 9.645 -10.440 1.00 6.08 C
ATOM 1127 CB ILE A 140 -1.924 8.553 -8.614 1.00 6.08 C
ATOM 1128 O ILE A 140 -3.182 10.824 -10.091 1.00 6.08 O
ATOM 1129 CG1 ILE A 140 -0.789 7.569 -8.310 1.00 6.08 C
ATOM 1130 CG2 ILE A 140 -3.213 8.140 -7.899 1.00 6.08 C
ATOM 1131 CD1 ILE A 140 -0.415 7.492 -6.836 1.00 6.08 C
ATOM 1132 N SER A 141 -3.684 9.839 -11.715 1.00 6.08 N
ATOM 1133 CA SER A 141 -4.883 10.669 -11.786 1.00 6.08 C
ATOM 1134 C SER A 141 -6.105 9.922 -11.262 1.00 6.08 C
ATOM 1135 CB SER A 141 -5.133 11.127 -13.224 1.00 6.08 C
ATOM 1136 O SER A 141 -6.378 8.796 -11.682 1.00 6.08 O
ATOM 1137 OG SER A 141 -6.496 10.963 -13.574 1.00 6.08 O
ATOM 1138 N ALA A 142 -6.198 9.687 -9.878 1.00 6.08 N
ATOM 1139 CA ALA A 142 -7.356 9.155 -9.164 1.00 6.08 C
ATOM 1140 C ALA A 142 -8.656 9.539 -9.865 1.00 6.08 C
ATOM 1141 CB ALA A 142 -7.366 9.651 -7.721 1.00 6.08 C
ATOM 1142 O ALA A 142 -8.874 10.710 -10.184 1.00 6.08 O
ATOM 1143 N ASP A 143 -9.016 8.898 -10.877 1.00 6.08 N
ATOM 1144 CA ASP A 143 -10.425 8.964 -11.253 1.00 6.08 C
ATOM 1145 C ASP A 143 -11.295 9.345 -10.057 1.00 6.08 C
ATOM 1146 CB ASP A 143 -10.889 7.628 -11.836 1.00 6.08 C
ATOM 1147 O ASP A 143 -11.158 8.769 -8.975 1.00 6.08 O
ATOM 1148 CG ASP A 143 -11.385 7.746 -13.267 1.00 6.08 C
ATOM 1149 OD1 ASP A 143 -11.573 6.706 -13.934 1.00 6.08 O
ATOM 1150 OD2 ASP A 143 -11.586 8.889 -13.731 1.00 6.08 O
ATOM 1151 N SER A 144 -11.432 10.610 -9.724 1.00 6.08 N
ATOM 1152 CA SER A 144 -12.633 11.251 -9.197 1.00 6.08 C
ATOM 1153 C SER A 144 -13.803 10.274 -9.147 1.00 6.08 C
ATOM 1154 CB SER A 144 -13.009 12.466 -10.046 1.00 6.08 C
ATOM 1155 O SER A 144 -14.946 10.678 -8.919 1.00 6.08 O
ATOM 1156 OG SER A 144 -12.987 12.143 -11.426 1.00 6.08 O
ATOM 1157 N ARG A 145 -13.625 8.971 -9.055 1.00 6.08 N
ATOM 1158 CA ARG A 145 -14.877 8.231 -8.942 1.00 6.08 C
ATOM 1159 C ARG A 145 -15.517 8.442 -7.574 1.00 6.08 C
ATOM 1160 CB ARG A 145 -14.644 6.738 -9.187 1.00 6.08 C
ATOM 1161 O ARG A 145 -14.826 8.444 -6.554 1.00 6.08 O
ATOM 1162 CG ARG A 145 -14.402 6.383 -10.645 1.00 6.08 C
ATOM 1163 CD ARG A 145 -14.336 4.877 -10.856 1.00 6.08 C
ATOM 1164 NE ARG A 145 -13.186 4.497 -11.671 1.00 6.08 N
ATOM 1165 NH1 ARG A 145 -13.735 2.255 -11.769 1.00 6.08 N
ATOM 1166 NH2 ARG A 145 -11.852 3.025 -12.824 1.00 6.08 N
ATOM 1167 CZ ARG A 145 -12.927 3.260 -12.086 1.00 6.08 C
ATOM 1168 N THR A 146 -16.379 9.419 -7.415 1.00 6.08 N
ATOM 1169 CA THR A 146 -17.507 9.485 -6.494 1.00 6.08 C
ATOM 1170 C THR A 146 -18.280 8.169 -6.491 1.00 6.08 C
ATOM 1171 CB THR A 146 -18.458 10.641 -6.856 1.00 6.08 C
ATOM 1172 O THR A 146 -18.534 7.590 -7.549 1.00 6.08 O
ATOM 1173 CG2 THR A 146 -18.028 11.939 -6.180 1.00 6.08 C
ATOM 1174 OG1 THR A 146 -18.451 10.830 -8.276 1.00 6.08 O
ATOM 1175 N VAL A 147 -17.785 7.142 -5.708 1.00 6.08 N
ATOM 1176 CA VAL A 147 -18.621 5.978 -5.435 1.00 6.08 C
ATOM 1177 C VAL A 147 -20.048 6.427 -5.126 1.00 6.08 C
ATOM 1178 CB VAL A 147 -18.061 5.139 -4.264 1.00 6.08 C
ATOM 1179 O VAL A 147 -20.261 7.305 -4.287 1.00 6.08 O
ATOM 1180 CG1 VAL A 147 -18.638 3.725 -4.289 1.00 6.08 C
ATOM 1181 CG2 VAL A 147 -16.535 5.098 -4.321 1.00 6.08 C
ATOM 1182 N ASP A 148 -20.960 6.728 -6.190 1.00 6.08 N
ATOM 1183 CA ASP A 148 -22.394 6.829 -5.938 1.00 6.08 C
ATOM 1184 C ASP A 148 -22.901 5.619 -5.157 1.00 6.08 C
ATOM 1185 CB ASP A 148 -23.162 6.965 -7.254 1.00 6.08 C
ATOM 1186 O ASP A 148 -22.505 4.485 -5.432 1.00 6.08 O
ATOM 1187 CG ASP A 148 -22.902 8.285 -7.959 1.00 6.08 C
ATOM 1188 OD1 ASP A 148 -23.140 8.380 -9.182 1.00 6.08 O
ATOM 1189 OD2 ASP A 148 -22.451 9.237 -7.286 1.00 6.08 O
TER 1190 ASP A 148
ENDMDL
END
alphafold/relax/testdata/with_violations_casp14.pdb 0 → 100644
View file @ eb93322b
MODEL 0
ATOM 1 N SER A 1 27.311 -3.395 37.375 1.00 8.64 N
ATOM 2 CA SER A 1 26.072 -4.109 37.084 1.00 8.64 C
ATOM 3 C SER A 1 26.047 -4.608 35.643 1.00 8.64 C
ATOM 4 CB SER A 1 24.862 -3.211 37.342 1.00 8.64 C
ATOM 5 O SER A 1 26.782 -4.101 34.792 1.00 8.64 O
ATOM 6 OG SER A 1 24.740 -2.228 36.329 1.00 8.64 O
ATOM 7 N PHE A 2 25.619 -5.987 35.357 1.00 8.64 N
ATOM 8 CA PHE A 2 25.448 -6.479 33.995 1.00 8.64 C
ATOM 9 C PHE A 2 25.049 -5.347 33.056 1.00 8.64 C
ATOM 10 CB PHE A 2 24.395 -7.591 33.953 1.00 8.64 C
ATOM 11 O PHE A 2 25.590 -5.226 31.955 1.00 8.64 O
ATOM 12 CG PHE A 2 24.140 -8.134 32.573 1.00 8.64 C
ATOM 13 CD1 PHE A 2 25.003 -9.063 32.006 1.00 8.64 C
ATOM 14 CD2 PHE A 2 23.036 -7.714 31.842 1.00 8.64 C
ATOM 15 CE1 PHE A 2 24.770 -9.567 30.728 1.00 8.64 C
ATOM 16 CE2 PHE A 2 22.796 -8.214 30.565 1.00 8.64 C
ATOM 17 CZ PHE A 2 23.665 -9.139 30.010 1.00 8.64 C
ATOM 18 N GLU A 3 24.279 -4.453 33.583 1.00 8.64 N
ATOM 19 CA GLU A 3 23.756 -3.316 32.831 1.00 8.64 C
ATOM 20 C GLU A 3 24.858 -2.308 32.517 1.00 8.64 C
ATOM 21 CB GLU A 3 22.624 -2.635 33.604 1.00 8.64 C
ATOM 22 O GLU A 3 24.963 -1.828 31.387 1.00 8.64 O
ATOM 23 CG GLU A 3 21.251 -3.239 33.345 1.00 8.64 C
ATOM 24 CD GLU A 3 20.291 -3.067 34.511 1.00 8.64 C
ATOM 25 OE1 GLU A 3 19.129 -3.525 34.413 1.00 8.64 O
ATOM 26 OE2 GLU A 3 20.702 -2.469 35.530 1.00 8.64 O
ATOM 27 N GLU A 4 25.795 -2.118 33.499 1.00 8.64 N
ATOM 28 CA GLU A 4 26.873 -1.150 33.321 1.00 8.64 C
ATOM 29 C GLU A 4 27.923 -1.667 32.341 1.00 8.64 C
ATOM 30 CB GLU A 4 27.526 -0.820 34.666 1.00 8.64 C
ATOM 31 O GLU A 4 28.401 -0.920 31.485 1.00 8.64 O
ATOM 32 CG GLU A 4 26.709 0.130 35.529 1.00 8.64 C
ATOM 33 CD GLU A 4 27.351 0.416 36.878 1.00 8.64 C
ATOM 34 OE1 GLU A 4 26.801 1.234 37.650 1.00 8.64 O
ATOM 35 OE2 GLU A 4 28.412 -0.182 37.164 1.00 8.64 O
ATOM 36 N GLN A 5 28.078 -2.983 32.335 1.00 8.64 N
ATOM 37 CA GLN A 5 29.050 -3.614 31.449 1.00 8.64 C
ATOM 38 C GLN A 5 28.520 -3.696 30.020 1.00 8.64 C
ATOM 39 CB GLN A 5 29.410 -5.012 31.956 1.00 8.64 C
ATOM 40 O GLN A 5 29.268 -3.487 29.063 1.00 8.64 O
ATOM 41 CG GLN A 5 30.587 -5.031 32.922 1.00 8.64 C
ATOM 42 CD GLN A 5 30.906 -6.425 33.430 1.00 8.64 C
ATOM 43 NE2 GLN A 5 31.803 -6.509 34.407 1.00 8.64 N
ATOM 44 OE1 GLN A 5 30.350 -7.418 32.950 1.00 8.64 O
ATOM 45 N PHE A 6 27.127 -3.824 29.849 1.00 8.64 N
ATOM 46 CA PHE A 6 26.442 -3.868 28.562 1.00 8.64 C
ATOM 47 C PHE A 6 26.501 -2.512 27.870 1.00 8.64 C
ATOM 48 CB PHE A 6 24.983 -4.302 28.744 1.00 8.64 C
ATOM 49 O PHE A 6 26.819 -2.429 26.682 1.00 8.64 O
ATOM 50 CG PHE A 6 24.232 -4.461 27.450 1.00 8.64 C
ATOM 51 CD1 PHE A 6 24.326 -5.636 26.715 1.00 8.64 C
ATOM 52 CD2 PHE A 6 23.431 -3.434 26.968 1.00 8.64 C
ATOM 53 CE1 PHE A 6 23.631 -5.786 25.517 1.00 8.64 C
ATOM 54 CE2 PHE A 6 22.734 -3.576 25.771 1.00 8.64 C
ATOM 55 CZ PHE A 6 22.836 -4.753 25.047 1.00 8.64 C
ATOM 56 N ILE A 7 26.367 -1.421 28.620 1.00 8.64 N
ATOM 57 CA ILE A 7 26.395 -0.058 28.103 1.00 8.64 C
ATOM 58 C ILE A 7 27.816 0.304 27.677 1.00 8.64 C
ATOM 59 CB ILE A 7 25.874 0.954 29.148 1.00 8.64 C
ATOM 60 O ILE A 7 28.020 0.896 26.614 1.00 8.64 O
ATOM 61 CG1 ILE A 7 24.383 0.725 29.417 1.00 8.64 C
ATOM 62 CG2 ILE A 7 26.133 2.391 28.685 1.00 8.64 C
ATOM 63 CD1 ILE A 7 23.831 1.540 30.579 1.00 8.64 C
ATOM 64 N LYS A 8 28.765 -0.137 28.420 1.00 8.64 N
ATOM 65 CA LYS A 8 30.171 0.158 28.160 1.00 8.64 C
ATOM 66 C LYS A 8 30.668 -0.584 26.922 1.00 8.64 C
ATOM 67 CB LYS A 8 31.030 -0.210 29.371 1.00 8.64 C
ATOM 68 O LYS A 8 31.368 -0.008 26.086 1.00 8.64 O
ATOM 69 CG LYS A 8 32.396 0.462 29.387 1.00 8.64 C
ATOM 70 CD LYS A 8 33.170 0.123 30.655 1.00 8.64 C
ATOM 71 CE LYS A 8 34.584 0.686 30.615 1.00 8.64 C
ATOM 72 NZ LYS A 8 35.350 0.348 31.852 1.00 8.64 N
ATOM 73 N ASN A 9 30.138 -1.772 26.738 1.00 8.64 N
ATOM 74 CA ASN A 9 30.622 -2.602 25.640 1.00 8.64 C
ATOM 75 C ASN A 9 29.908 -2.274 24.332 1.00 8.64 C
ATOM 76 CB ASN A 9 30.461 -4.086 25.976 1.00 8.64 C
ATOM 77 O ASN A 9 30.396 -2.610 23.252 1.00 8.64 O
ATOM 78 CG ASN A 9 31.429 -4.551 27.046 1.00 8.64 C
ATOM 79 ND2 ASN A 9 31.123 -5.682 27.670 1.00 8.64 N
ATOM 80 OD1 ASN A 9 32.442 -3.898 27.310 1.00 8.64 O
ATOM 81 N ASN A 10 28.860 -1.389 24.447 1.00 8.64 N
ATOM 82 CA ASN A 10 28.104 -1.128 23.227 1.00 8.64 C
ATOM 83 C ASN A 10 28.029 0.366 22.923 1.00 8.64 C
ATOM 84 CB ASN A 10 26.697 -1.720 23.330 1.00 8.64 C
ATOM 85 O ASN A 10 27.356 0.778 21.977 1.00 8.64 O
ATOM 86 CG ASN A 10 26.693 -3.234 23.250 1.00 8.64 C
ATOM 87 ND2 ASN A 10 26.544 -3.888 24.396 1.00 8.64 N
ATOM 88 OD1 ASN A 10 26.823 -3.811 22.167 1.00 8.64 O
ATOM 89 N SER A 11 28.833 1.149 23.636 1.00 8.64 N
ATOM 90 CA SER A 11 28.835 2.602 23.500 1.00 8.64 C
ATOM 91 C SER A 11 29.617 3.040 22.266 1.00 8.64 C
ATOM 92 CB SER A 11 29.427 3.257 24.748 1.00 8.64 C
ATOM 93 O SER A 11 29.395 4.132 21.740 1.00 8.64 O
ATOM 94 OG SER A 11 30.701 2.712 25.046 1.00 8.64 O
ATOM 95 N ASP A 12 30.212 2.067 21.630 1.00 8.64 N
ATOM 96 CA ASP A 12 30.855 2.541 20.408 1.00 8.64 C
ATOM 97 C ASP A 12 29.975 2.284 19.188 1.00 8.64 C
ATOM 98 CB ASP A 12 32.218 1.871 20.224 1.00 8.64 C
ATOM 99 O ASP A 12 30.218 2.836 18.113 1.00 8.64 O
ATOM 100 CG ASP A 12 33.270 2.391 21.189 1.00 8.64 C
ATOM 101 OD1 ASP A 12 34.250 1.668 21.471 1.00 8.64 O
ATOM 102 OD2 ASP A 12 33.116 3.533 21.673 1.00 8.64 O
ATOM 103 N SER A 13 28.711 1.753 19.485 1.00 8.64 N
ATOM 104 CA SER A 13 27.850 1.458 18.344 1.00 8.64 C
ATOM 105 C SER A 13 26.738 2.492 18.209 1.00 8.64 C
ATOM 106 CB SER A 13 27.245 0.060 18.477 1.00 8.64 C
ATOM 107 O SER A 13 26.268 3.040 19.208 1.00 8.64 O
ATOM 108 OG SER A 13 26.522 -0.062 19.690 1.00 8.64 O
ATOM 109 N ASN A 14 26.876 3.556 17.578 1.00 8.64 N
ATOM 110 CA ASN A 14 25.876 4.507 17.103 1.00 8.64 C
ATOM 111 C ASN A 14 24.502 3.857 16.973 1.00 8.64 C
ATOM 112 CB ASN A 14 26.306 5.114 15.766 1.00 8.64 C
ATOM 113 O ASN A 14 23.638 4.361 16.252 1.00 8.64 O
ATOM 114 CG ASN A 14 27.367 6.185 15.925 1.00 8.64 C
ATOM 115 ND2 ASN A 14 28.105 6.452 14.854 1.00 8.64 N
ATOM 116 OD1 ASN A 14 27.523 6.767 17.002 1.00 8.64 O
ATOM 117 N ILE A 15 24.147 2.876 17.739 1.00 8.64 N
ATOM 118 CA ILE A 15 22.782 2.392 17.562 1.00 8.64 C
ATOM 119 C ILE A 15 21.867 3.040 18.600 1.00 8.64 C
ATOM 120 CB ILE A 15 22.709 0.853 17.670 1.00 8.64 C
ATOM 121 O ILE A 15 22.173 3.037 19.794 1.00 8.64 O
ATOM 122 CG1 ILE A 15 23.583 0.200 16.594 1.00 8.64 C
ATOM 123 CG2 ILE A 15 21.259 0.372 17.564 1.00 8.64 C
ATOM 124 CD1 ILE A 15 23.694 -1.313 16.720 1.00 8.64 C
ATOM 125 N LEU A 16 21.054 3.988 18.304 1.00 8.64 N
ATOM 126 CA LEU A 16 19.978 4.667 19.017 1.00 8.64 C
ATOM 127 C LEU A 16 18.932 3.668 19.501 1.00 8.64 C
ATOM 128 CB LEU A 16 19.320 5.718 18.120 1.00 8.64 C
ATOM 129 O LEU A 16 18.483 2.813 18.734 1.00 8.64 O
ATOM 130 CG LEU A 16 20.096 7.021 17.921 1.00 8.64 C
ATOM 131 CD1 LEU A 16 19.696 7.681 16.605 1.00 8.64 C
ATOM 132 CD2 LEU A 16 19.860 7.968 19.093 1.00 8.64 C
ATOM 133 N ALA A 17 18.869 3.238 20.703 1.00 8.64 N
ATOM 134 CA ALA A 17 17.774 2.555 21.387 1.00 8.64 C
ATOM 135 C ALA A 17 16.496 3.388 21.343 1.00 8.64 C
ATOM 136 CB ALA A 17 18.158 2.251 22.833 1.00 8.64 C
ATOM 137 O ALA A 17 16.550 4.620 21.358 1.00 8.64 O
ATOM 138 N PRO A 18 15.357 2.800 20.785 1.00 8.64 N
ATOM 139 CA PRO A 18 14.061 3.472 20.894 1.00 8.64 C
ATOM 140 C PRO A 18 13.755 3.936 22.317 1.00 8.64 C
ATOM 141 CB PRO A 18 13.067 2.397 20.446 1.00 8.64 C
ATOM 142 O PRO A 18 14.149 3.277 23.283 1.00 8.64 O
ATOM 143 CG PRO A 18 13.852 1.125 20.452 1.00 8.64 C
ATOM 144 CD PRO A 18 15.296 1.456 20.699 1.00 8.64 C
ATOM 145 N LYS A 19 13.655 5.179 22.533 1.00 8.64 N
ATOM 146 CA LYS A 19 13.091 5.770 23.743 1.00 8.64 C
ATOM 147 C LYS A 19 11.590 5.512 23.832 1.00 8.64 C
ATOM 148 CB LYS A 19 13.369 7.273 23.786 1.00 8.64 C
ATOM 149 O LYS A 19 10.851 5.783 22.884 1.00 8.64 O
ATOM 150 CG LYS A 19 14.728 7.635 24.367 1.00 8.64 C
ATOM 151 CD LYS A 19 14.887 9.143 24.519 1.00 8.64 C
ATOM 152 CE LYS A 19 16.267 9.509 25.048 1.00 8.64 C
ATOM 153 NZ LYS A 19 16.425 10.986 25.206 1.00 8.64 N
ATOM 154 N VAL A 20 11.044 4.381 24.383 1.00 8.64 N
ATOM 155 CA VAL A 20 9.629 4.231 24.706 1.00 8.64 C
ATOM 156 C VAL A 20 9.274 5.116 25.898 1.00 8.64 C
ATOM 157 CB VAL A 20 9.268 2.759 25.009 1.00 8.64 C
ATOM 158 O VAL A 20 9.977 5.115 26.911 1.00 8.64 O
ATOM 159 CG1 VAL A 20 7.753 2.575 25.067 1.00 8.64 C
ATOM 160 CG2 VAL A 20 9.882 1.833 23.960 1.00 8.64 C
ATOM 161 N SER A 21 8.650 6.317 25.693 1.00 8.64 N
ATOM 162 CA SER A 21 8.096 7.229 26.687 1.00 8.64 C
ATOM 163 C SER A 21 7.175 6.497 27.657 1.00 8.64 C
ATOM 164 CB SER A 21 7.332 8.365 26.005 1.00 8.64 C
ATOM 165 O SER A 21 6.372 5.657 27.245 1.00 8.64 O
ATOM 166 OG SER A 21 5.963 8.343 26.373 1.00 8.64 O
ATOM 167 N GLN A 22 7.597 6.311 28.856 1.00 8.64 N
ATOM 168 CA GLN A 22 6.871 5.820 30.022 1.00 8.64 C
ATOM 169 C GLN A 22 5.495 6.472 30.128 1.00 8.64 C
ATOM 170 CB GLN A 22 7.672 6.073 31.300 1.00 8.64 C
ATOM 171 O GLN A 22 4.544 5.852 30.609 1.00 8.64 O
ATOM 172 CG GLN A 22 8.650 4.958 31.644 1.00 8.64 C
ATOM 173 CD GLN A 22 9.489 5.270 32.869 1.00 8.64 C
ATOM 174 NE2 GLN A 22 10.341 4.329 33.260 1.00 8.64 N
ATOM 175 OE1 GLN A 22 9.372 6.349 33.460 1.00 8.64 O
ATOM 176 N SER A 23 5.264 7.531 29.349 1.00 8.64 N
ATOM 177 CA SER A 23 4.000 8.243 29.506 1.00 8.64 C
ATOM 178 C SER A 23 2.897 7.603 28.670 1.00 8.64 C
ATOM 179 CB SER A 23 4.160 9.713 29.115 1.00 8.64 C
ATOM 180 O SER A 23 1.719 7.671 29.029 1.00 8.64 O
ATOM 181 OG SER A 23 4.522 9.834 27.751 1.00 8.64 O
ATOM 182 N VAL A 24 3.264 6.700 27.791 1.00 8.64 N
ATOM 183 CA VAL A 24 2.305 6.038 26.913 1.00 8.64 C
ATOM 184 C VAL A 24 1.784 4.767 27.581 1.00 8.64 C
ATOM 185 CB VAL A 24 2.931 5.700 25.541 1.00 8.64 C
ATOM 186 O VAL A 24 0.599 4.443 27.474 1.00 8.64 O
ATOM 187 CG1 VAL A 24 1.954 4.895 24.686 1.00 8.64 C
ATOM 188 CG2 VAL A 24 3.350 6.979 24.818 1.00 8.64 C
ATOM 189 N ILE A 25 2.491 4.247 28.597 1.00 8.64 N
ATOM 190 CA ILE A 25 2.093 2.989 29.220 1.00 8.64 C
ATOM 191 C ILE A 25 1.071 3.261 30.322 1.00 8.64 C
ATOM 192 CB ILE A 25 3.311 2.231 29.793 1.00 8.64 C
ATOM 193 O ILE A 25 0.106 2.509 30.482 1.00 8.64 O
ATOM 194 CG1 ILE A 25 4.253 1.802 28.662 1.00 8.64 C
ATOM 195 CG2 ILE A 25 2.856 1.021 30.615 1.00 8.64 C
ATOM 196 CD1 ILE A 25 5.548 1.162 29.144 1.00 8.64 C
ATOM 197 N LYS A 26 0.966 4.583 30.669 1.00 8.64 N
ATOM 198 CA LYS A 26 0.057 4.828 31.785 1.00 8.64 C
ATOM 199 C LYS A 26 -1.334 5.210 31.288 1.00 8.64 C
ATOM 200 CB LYS A 26 0.608 5.928 32.694 1.00 8.64 C
ATOM 201 O LYS A 26 -2.335 4.927 31.951 1.00 8.64 O
ATOM 202 CG LYS A 26 1.656 5.444 33.686 1.00 8.64 C
ATOM 203 CD LYS A 26 2.100 6.562 34.621 1.00 8.64 C
ATOM 204 CE LYS A 26 3.222 6.107 35.544 1.00 8.64 C
ATOM 205 NZ LYS A 26 3.671 7.205 36.452 1.00 8.64 N
ATOM 206 N SER A 27 -1.519 5.405 29.984 1.00 8.64 N
ATOM 207 CA SER A 27 -2.818 5.830 29.472 1.00 8.64 C
ATOM 208 C SER A 27 -3.593 4.654 28.886 1.00 8.64 C
ATOM 209 CB SER A 27 -2.647 6.918 28.412 1.00 8.64 C
ATOM 210 O SER A 27 -4.818 4.714 28.757 1.00 8.64 O
ATOM 211 OG SER A 27 -1.783 7.941 28.876 1.00 8.64 O
ATOM 212 N ILE A 28 -3.005 3.525 29.012 1.00 8.64 N
ATOM 213 CA ILE A 28 -3.699 2.421 28.358 1.00 8.64 C
ATOM 214 C ILE A 28 -4.341 1.519 29.410 1.00 8.64 C
ATOM 215 CB ILE A 28 -2.741 1.603 27.463 1.00 8.64 C
ATOM 216 O ILE A 28 -5.121 0.624 29.076 1.00 8.64 O
ATOM 217 CG1 ILE A 28 -2.140 2.495 26.370 1.00 8.64 C
ATOM 218 CG2 ILE A 28 -3.468 0.402 26.851 1.00 8.64 C
ATOM 219 CD1 ILE A 28 -1.059 1.814 25.541 1.00 8.64 C
ATOM 220 N LYS A 29 -4.577 2.107 30.648 1.00 8.64 N
ATOM 221 CA LYS A 29 -5.233 1.333 31.698 1.00 8.64 C
ATOM 222 C LYS A 29 -6.750 1.358 31.533 1.00 8.64 C
ATOM 223 CB LYS A 29 -4.847 1.867 33.078 1.00 8.64 C
ATOM 224 O LYS A 29 -7.358 2.430 31.493 1.00 8.64 O
ATOM 225 CG LYS A 29 -3.666 1.147 33.712 1.00 8.64 C
ATOM 226 CD LYS A 29 -3.402 1.645 35.127 1.00 8.64 C
ATOM 227 CE LYS A 29 -2.190 0.960 35.745 1.00 8.64 C
ATOM 228 NZ LYS A 29 -1.924 1.448 37.131 1.00 8.64 N
ATOM 229 N GLY A 30 -7.229 1.083 30.294 1.00 8.64 N
ATOM 230 CA GLY A 30 -8.601 0.618 30.176 1.00 8.64 C
ATOM 231 C GLY A 30 -8.899 -0.029 28.837 1.00 8.64 C
ATOM 232 O GLY A 30 -9.937 -0.674 28.670 1.00 8.64 O
ATOM 233 N ILE A 31 -7.830 -0.266 28.050 1.00 8.64 N
ATOM 234 CA ILE A 31 -8.106 -0.892 26.762 1.00 8.64 C
ATOM 235 C ILE A 31 -7.458 -2.274 26.711 1.00 8.64 C
ATOM 236 CB ILE A 31 -7.601 -0.021 25.590 1.00 8.64 C
ATOM 237 O ILE A 31 -6.281 -2.428 27.045 1.00 8.64 O
ATOM 238 CG1 ILE A 31 -8.334 1.326 25.572 1.00 8.64 C
ATOM 239 CG2 ILE A 31 -7.773 -0.756 24.258 1.00 8.64 C
ATOM 240 CD1 ILE A 31 -7.778 2.319 24.562 1.00 8.64 C
ATOM 241 N LYS A 32 -8.177 -3.230 27.032 1.00 8.64 N
ATOM 242 CA LYS A 32 -7.883 -4.648 26.851 1.00 8.64 C
ATOM 243 C LYS A 32 -7.261 -4.910 25.482 1.00 8.64 C
ATOM 244 CB LYS A 32 -9.152 -5.485 27.018 1.00 8.64 C
ATOM 245 O LYS A 32 -7.777 -4.449 24.461 1.00 8.64 O
ATOM 246 CG LYS A 32 -9.602 -5.645 28.463 1.00 8.64 C
ATOM 247 CD LYS A 32 -10.735 -6.656 28.587 1.00 8.64 C
ATOM 248 CE LYS A 32 -11.232 -6.767 30.022 1.00 8.64 C
ATOM 249 NZ LYS A 32 -12.323 -7.777 30.154 1.00 8.64 N
ATOM 250 N SER A 33 -5.945 -4.505 25.154 1.00 8.64 N
ATOM 251 CA SER A 33 -4.816 -4.797 24.277 1.00 8.64 C
ATOM 252 C SER A 33 -5.289 -5.219 22.890 1.00 8.64 C
ATOM 253 CB SER A 33 -3.937 -5.894 24.880 1.00 8.64 C
ATOM 254 O SER A 33 -6.134 -6.107 22.759 1.00 8.64 O
ATOM 255 OG SER A 33 -4.706 -7.046 25.181 1.00 8.64 O
ATOM 256 N LYS A 34 -5.506 -4.290 21.907 1.00 8.64 N
ATOM 257 CA LYS A 34 -5.176 -4.717 20.550 1.00 8.64 C
ATOM 258 C LYS A 34 -3.963 -3.963 20.015 1.00 8.64 C
ATOM 259 CB LYS A 34 -6.372 -4.514 19.618 1.00 8.64 C
ATOM 260 O LYS A 34 -3.833 -2.755 20.227 1.00 8.64 O
ATOM 261 CG LYS A 34 -7.490 -5.528 19.815 1.00 8.64 C
ATOM 262 CD LYS A 34 -8.616 -5.321 18.811 1.00 8.64 C
ATOM 263 CE LYS A 34 -9.773 -6.278 19.062 1.00 8.64 C
ATOM 264 NZ LYS A 34 -10.875 -6.087 18.072 1.00 8.64 N
ATOM 265 N HIS A 35 -2.824 -4.493 19.949 1.00 8.64 N
ATOM 266 CA HIS A 35 -1.491 -4.114 19.495 1.00 8.64 C
ATOM 267 C HIS A 35 -1.527 -3.581 18.066 1.00 8.64 C
ATOM 268 CB HIS A 35 -0.535 -5.304 19.588 1.00 8.64 C
ATOM 269 O HIS A 35 -2.122 -4.202 17.182 1.00 8.64 O
ATOM 270 CG HIS A 35 -0.328 -5.799 20.983 1.00 8.64 C
ATOM 271 CD2 HIS A 35 -0.455 -7.038 21.515 1.00 8.64 C
ATOM 272 ND1 HIS A 35 0.057 -4.973 22.017 1.00 8.64 N
ATOM 273 CE1 HIS A 35 0.158 -5.684 23.127 1.00 8.64 C
ATOM 274 NE2 HIS A 35 -0.147 -6.940 22.850 1.00 8.64 N
ATOM 275 N VAL A 36 -1.503 -2.286 17.829 1.00 8.64 N
ATOM 276 CA VAL A 36 -1.192 -1.701 16.529 1.00 8.64 C
ATOM 277 C VAL A 36 0.304 -1.410 16.437 1.00 8.64 C
ATOM 278 CB VAL A 36 -2.002 -0.410 16.279 1.00 8.64 C
ATOM 279 O VAL A 36 0.894 -0.861 17.371 1.00 8.64 O
ATOM 280 CG1 VAL A 36 -1.660 0.188 14.915 1.00 8.64 C
ATOM 281 CG2 VAL A 36 -3.500 -0.692 16.381 1.00 8.64 C
ATOM 282 N PHE A 37 1.020 -2.124 15.486 1.00 8.64 N
ATOM 283 CA PHE A 37 2.422 -1.855 15.187 1.00 8.64 C
ATOM 284 C PHE A 37 2.551 -0.928 13.985 1.00 8.64 C
ATOM 285 CB PHE A 37 3.177 -3.162 14.926 1.00 8.64 C
ATOM 286 O PHE A 37 1.807 -1.060 13.010 1.00 8.64 O
ATOM 287 CG PHE A 37 3.251 -4.071 16.124 1.00 8.64 C
ATOM 288 CD1 PHE A 37 2.301 -5.066 16.318 1.00 8.64 C
ATOM 289 CD2 PHE A 37 4.270 -3.928 17.057 1.00 8.64 C
ATOM 290 CE1 PHE A 37 2.367 -5.908 17.426 1.00 8.64 C
ATOM 291 CE2 PHE A 37 4.342 -4.766 18.166 1.00 8.64 C
ATOM 292 CZ PHE A 37 3.389 -5.755 18.349 1.00 8.64 C
ATOM 293 N GLU A 38 3.248 0.202 14.094 1.00 8.64 N
ATOM 294 CA GLU A 38 3.645 1.092 13.007 1.00 8.64 C
ATOM 295 C GLU A 38 5.086 0.830 12.578 1.00 8.64 C
ATOM 296 CB GLU A 38 3.477 2.556 13.421 1.00 8.64 C
ATOM 297 O GLU A 38 5.981 0.731 13.419 1.00 8.64 O
ATOM 298 CG GLU A 38 2.545 3.348 12.515 1.00 8.64 C
ATOM 299 CD GLU A 38 2.381 4.798 12.943 1.00 8.64 C
ATOM 300 OE1 GLU A 38 1.724 5.575 12.214 1.00 8.64 O
ATOM 301 OE2 GLU A 38 2.914 5.159 14.016 1.00 8.64 O
ATOM 302 N LEU A 39 5.280 0.263 11.288 1.00 8.64 N
ATOM 303 CA LEU A 39 6.615 0.024 10.751 1.00 8.64 C
ATOM 304 C LEU A 39 7.133 1.253 10.013 1.00 8.64 C
ATOM 305 CB LEU A 39 6.607 -1.185 9.811 1.00 8.64 C
ATOM 306 O LEU A 39 6.371 1.936 9.324 1.00 8.64 O
ATOM 307 CG LEU A 39 6.486 -2.558 10.474 1.00 8.64 C
ATOM 308 CD1 LEU A 39 5.969 -3.586 9.473 1.00 8.64 C
ATOM 309 CD2 LEU A 39 7.829 -2.994 11.050 1.00 8.64 C
ATOM 310 N PRO A 40 8.338 1.782 10.282 1.00 8.64 N
ATOM 311 CA PRO A 40 8.943 2.928 9.599 1.00 8.64 C
ATOM 312 C PRO A 40 9.200 2.662 8.117 1.00 8.64 C
ATOM 313 CB PRO A 40 10.259 3.133 10.353 1.00 8.64 C
ATOM 314 O PRO A 40 9.522 1.534 7.735 1.00 8.64 O
ATOM 315 CG PRO A 40 10.482 1.852 11.090 1.00 8.64 C
ATOM 316 CD PRO A 40 9.238 1.017 10.981 1.00 8.64 C
ATOM 317 N ILE A 41 8.660 3.312 7.012 1.00 8.64 N
ATOM 318 CA ILE A 41 8.626 3.183 5.560 1.00 8.64 C
ATOM 319 C ILE A 41 9.887 3.798 4.958 1.00 8.64 C
ATOM 320 CB ILE A 41 7.367 3.850 4.962 1.00 8.64 C
ATOM 321 O ILE A 41 10.222 4.950 5.244 1.00 8.64 O
ATOM 322 CG1 ILE A 41 6.099 3.238 5.570 1.00 8.64 C
ATOM 323 CG2 ILE A 41 7.360 3.722 3.436 1.00 8.64 C
ATOM 324 CD1 ILE A 41 4.813 3.939 5.155 1.00 8.64 C
ATOM 325 N ASN A 42 10.941 3.063 4.710 1.00 8.64 N
ATOM 326 CA ASN A 42 11.934 3.552 3.759 1.00 8.64 C
ATOM 327 C ASN A 42 11.614 3.106 2.335 1.00 8.64 C
ATOM 328 CB ASN A 42 13.336 3.085 4.159 1.00 8.64 C
ATOM 329 O ASN A 42 10.806 2.198 2.131 1.00 8.64 O
ATOM 330 CG ASN A 42 13.525 1.591 3.986 1.00 8.64 C
ATOM 331 ND2 ASN A 42 14.569 1.051 4.604 1.00 8.64 N
ATOM 332 OD1 ASN A 42 12.741 0.928 3.303 1.00 8.64 O
ATOM 333 N ASP A 43 11.701 4.001 1.461 1.00 8.64 N
ATOM 334 CA ASP A 43 11.331 4.253 0.072 1.00 8.64 C
ATOM 335 C ASP A 43 11.757 3.096 -0.829 1.00 8.64 C
ATOM 336 CB ASP A 43 11.956 5.561 -0.421 1.00 8.64 C
ATOM 337 O ASP A 43 11.082 2.788 -1.813 1.00 8.64 O
ATOM 338 CG ASP A 43 11.313 6.793 0.191 1.00 8.64 C
ATOM 339 OD1 ASP A 43 11.900 7.893 0.108 1.00 8.64 O
ATOM 340 OD2 ASP A 43 10.210 6.661 0.764 1.00 8.64 O
ATOM 341 N LYS A 44 12.353 2.046 -0.514 1.00 8.64 N
ATOM 342 CA LYS A 44 12.727 0.989 -1.449 1.00 8.64 C
ATOM 343 C LYS A 44 11.978 -0.305 -1.142 1.00 8.64 C
ATOM 344 CB LYS A 44 14.236 0.744 -1.407 1.00 8.64 C
ATOM 345 O LYS A 44 11.810 -1.154 -2.021 1.00 8.64 O
ATOM 346 CG LYS A 44 15.059 1.832 -2.080 1.00 8.64 C
ATOM 347 CD LYS A 44 16.537 1.468 -2.124 1.00 8.64 C
ATOM 348 CE LYS A 44 17.370 2.584 -2.741 1.00 8.64 C
ATOM 349 NZ LYS A 44 18.820 2.229 -2.793 1.00 8.64 N
ATOM 350 N THR A 45 11.103 -0.291 -0.142 1.00 8.64 N
ATOM 351 CA THR A 45 10.454 -1.552 0.197 1.00 8.64 C
ATOM 352 C THR A 45 8.939 -1.437 0.054 1.00 8.64 C
ATOM 353 CB THR A 45 10.805 -1.993 1.630 1.00 8.64 C
ATOM 354 O THR A 45 8.223 -2.436 0.149 1.00 8.64 O
ATOM 355 CG2 THR A 45 12.095 -2.806 1.656 1.00 8.64 C
ATOM 356 OG1 THR A 45 10.968 -0.832 2.454 1.00 8.64 O
ATOM 357 N LYS A 46 8.412 -0.546 -0.642 1.00 8.64 N
ATOM 358 CA LYS A 46 6.961 -0.392 -0.700 1.00 8.64 C
ATOM 359 C LYS A 46 6.386 -1.066 -1.942 1.00 8.64 C
ATOM 360 CB LYS A 46 6.578 1.089 -0.682 1.00 8.64 C
ATOM 361 O LYS A 46 6.699 -0.675 -3.068 1.00 8.64 O
ATOM 362 CG LYS A 46 6.727 1.750 0.680 1.00 8.64 C
ATOM 363 CD LYS A 46 6.243 3.195 0.656 1.00 8.64 C
ATOM 364 CE LYS A 46 6.459 3.880 1.998 1.00 8.64 C
ATOM 365 NZ LYS A 46 6.003 5.302 1.974 1.00 8.64 N
ATOM 366 N ARG A 47 6.500 -2.491 -2.290 1.00 8.64 N
ATOM 367 CA ARG A 47 5.304 -2.979 -2.968 1.00 8.64 C
ATOM 368 C ARG A 47 5.112 -4.474 -2.731 1.00 8.64 C
ATOM 369 CB ARG A 47 5.382 -2.692 -4.469 1.00 8.64 C
ATOM 370 O ARG A 47 5.990 -5.276 -3.055 1.00 8.64 O
ATOM 371 CG ARG A 47 4.430 -1.603 -4.938 1.00 8.64 C
ATOM 372 CD ARG A 47 4.526 -1.379 -6.440 1.00 8.64 C
ATOM 373 NE ARG A 47 4.838 0.011 -6.759 1.00 8.64 N
ATOM 374 NH1 ARG A 47 4.576 -0.237 -9.041 1.00 8.64 N
ATOM 375 NH2 ARG A 47 5.152 1.801 -8.164 1.00 8.64 N
ATOM 376 CZ ARG A 47 4.854 0.522 -7.987 1.00 8.64 C
ATOM 377 N TYR A 48 4.776 -5.036 -1.672 1.00 8.64 N
ATOM 378 CA TYR A 48 4.245 -6.394 -1.657 1.00 8.64 C
ATOM 379 C TYR A 48 2.731 -6.390 -1.828 1.00 8.64 C
ATOM 380 CB TYR A 48 4.621 -7.104 -0.353 1.00 8.64 C
ATOM 381 O TYR A 48 2.027 -5.622 -1.168 1.00 8.64 O
ATOM 382 CG TYR A 48 6.098 -7.385 -0.219 1.00 8.64 C
ATOM 383 CD1 TYR A 48 6.931 -6.518 0.484 1.00 8.64 C
ATOM 384 CD2 TYR A 48 6.663 -8.518 -0.795 1.00 8.64 C
ATOM 385 CE1 TYR A 48 8.293 -6.772 0.609 1.00 8.64 C
ATOM 386 CE2 TYR A 48 8.024 -8.782 -0.677 1.00 8.64 C
ATOM 387 OH TYR A 48 10.177 -8.161 0.146 1.00 8.64 O
ATOM 388 CZ TYR A 48 8.829 -7.905 0.026 1.00 8.64 C
ATOM 389 N ILE A 49 2.115 -6.489 -3.067 1.00 8.64 N
ATOM 390 CA ILE A 49 0.852 -6.880 -3.684 1.00 8.64 C
ATOM 391 C ILE A 49 0.101 -7.837 -2.761 1.00 8.64 C
ATOM 392 CB ILE A 49 1.076 -7.534 -5.066 1.00 8.64 C
ATOM 393 O ILE A 49 0.588 -8.929 -2.459 1.00 8.64 O
ATOM 394 CG1 ILE A 49 1.810 -6.567 -6.002 1.00 8.64 C
ATOM 395 CG2 ILE A 49 -0.256 -7.981 -5.674 1.00 8.64 C
ATOM 396 CD1 ILE A 49 2.101 -7.142 -7.381 1.00 8.64 C
ATOM 397 N LEU A 50 -0.593 -7.592 -1.660 1.00 8.64 N
ATOM 398 CA LEU A 50 -1.573 -8.173 -0.750 1.00 8.64 C
ATOM 399 C LEU A 50 -2.949 -8.245 -1.405 1.00 8.64 C
ATOM 400 CB LEU A 50 -1.653 -7.358 0.544 1.00 8.64 C
ATOM 401 O LEU A 50 -3.384 -7.289 -2.050 1.00 8.64 O
ATOM 402 CG LEU A 50 -0.484 -7.515 1.517 1.00 8.64 C
ATOM 403 CD1 LEU A 50 -0.441 -6.339 2.488 1.00 8.64 C
ATOM 404 CD2 LEU A 50 -0.591 -8.835 2.273 1.00 8.64 C
ATOM 405 N GLY A 51 -3.407 -9.384 -2.202 1.00 8.64 N
ATOM 406 CA GLY A 51 -4.655 -10.100 -1.989 1.00 8.64 C
ATOM 407 C GLY A 51 -5.574 -10.070 -3.195 1.00 8.64 C
ATOM 408 O GLY A 51 -6.476 -9.233 -3.274 1.00 8.64 O
ATOM 409 N ALA A 52 -5.228 -10.625 -4.456 1.00 8.64 N
ATOM 410 CA ALA A 52 -6.350 -10.631 -5.391 1.00 8.64 C
ATOM 411 C ALA A 52 -6.952 -12.027 -5.518 1.00 8.64 C
ATOM 412 CB ALA A 52 -5.905 -10.121 -6.760 1.00 8.64 C
ATOM 413 O ALA A 52 -6.245 -12.989 -5.829 1.00 8.64 O
ATOM 414 N THR A 53 -7.821 -12.550 -4.658 1.00 8.64 N
ATOM 415 CA THR A 53 -8.645 -13.723 -4.929 1.00 8.64 C
ATOM 416 C THR A 53 -9.877 -13.343 -5.745 1.00 8.64 C
ATOM 417 CB THR A 53 -9.083 -14.411 -3.622 1.00 8.64 C
ATOM 418 O THR A 53 -10.285 -12.180 -5.756 1.00 8.64 O
ATOM 419 CG2 THR A 53 -7.877 -14.908 -2.831 1.00 8.64 C
ATOM 420 OG1 THR A 53 -9.815 -13.477 -2.820 1.00 8.64 O
ATOM 421 N GLU A 54 -10.028 -13.989 -6.922 1.00 8.64 N
ATOM 422 CA GLU A 54 -11.170 -13.968 -7.831 1.00 8.64 C
ATOM 423 C GLU A 54 -12.473 -13.725 -7.074 1.00 8.64 C
ATOM 424 CB GLU A 54 -11.256 -15.279 -8.618 1.00 8.64 C
ATOM 425 O GLU A 54 -13.399 -13.109 -7.604 1.00 8.64 O
ATOM 426 CG GLU A 54 -10.288 -15.357 -9.789 1.00 8.64 C
ATOM 427 CD GLU A 54 -10.430 -16.635 -10.601 1.00 8.64 C
ATOM 428 OE1 GLU A 54 -9.704 -16.798 -11.608 1.00 8.64 O
ATOM 429 OE2 GLU A 54 -11.276 -17.478 -10.228 1.00 8.64 O
ATOM 430 N THR A 55 -12.360 -13.799 -5.890 1.00 8.64 N
ATOM 431 CA THR A 55 -13.448 -13.571 -4.946 1.00 8.64 C
ATOM 432 C THR A 55 -13.101 -12.439 -3.983 1.00 8.64 C
ATOM 433 CB THR A 55 -13.771 -14.847 -4.146 1.00 8.64 C
ATOM 434 O THR A 55 -11.941 -12.282 -3.594 1.00 8.64 O
ATOM 435 CG2 THR A 55 -14.391 -15.915 -5.041 1.00 8.64 C
ATOM 436 OG1 THR A 55 -12.563 -15.363 -3.573 1.00 8.64 O
ATOM 437 N LYS A 56 -13.303 -11.292 -4.478 1.00 8.64 N
ATOM 438 CA LYS A 56 -13.121 -9.990 -3.842 1.00 8.64 C
ATOM 439 C LYS A 56 -12.513 -10.138 -2.450 1.00 8.64 C
ATOM 440 CB LYS A 56 -14.454 -9.244 -3.755 1.00 8.64 C
ATOM 441 O LYS A 56 -13.231 -10.124 -1.449 1.00 8.64 O
ATOM 442 CG LYS A 56 -15.022 -8.833 -5.105 1.00 8.64 C
ATOM 443 CD LYS A 56 -16.241 -7.932 -4.948 1.00 8.64 C
ATOM 444 CE LYS A 56 -16.839 -7.558 -6.298 1.00 8.64 C
ATOM 445 NZ LYS A 56 -18.009 -6.643 -6.150 1.00 8.64 N
ATOM 446 N GLU A 57 -11.444 -10.923 -2.365 1.00 8.64 N
ATOM 447 CA GLU A 57 -10.922 -10.869 -1.003 1.00 8.64 C
ATOM 448 C GLU A 57 -9.945 -9.710 -0.832 1.00 8.64 C
ATOM 449 CB GLU A 57 -10.241 -12.190 -0.635 1.00 8.64 C
ATOM 450 O GLU A 57 -9.129 -9.443 -1.717 1.00 8.64 O
ATOM 451 CG GLU A 57 -11.101 -13.108 0.221 1.00 8.64 C
ATOM 452 CD GLU A 57 -10.378 -14.373 0.656 1.00 8.64 C
ATOM 453 OE1 GLU A 57 -10.943 -15.149 1.461 1.00 8.64 O
ATOM 454 OE2 GLU A 57 -9.238 -14.590 0.190 1.00 8.64 O
ATOM 455 N GLU A 58 -10.407 -8.718 -0.201 1.00 8.64 N
ATOM 456 CA GLU A 58 -9.599 -7.616 0.312 1.00 8.64 C
ATOM 457 C GLU A 58 -8.294 -8.124 0.918 1.00 8.64 C
ATOM 458 CB GLU A 58 -10.384 -6.812 1.352 1.00 8.64 C
ATOM 459 O GLU A 58 -8.299 -9.054 1.728 1.00 8.64 O
ATOM 460 CG GLU A 58 -10.114 -5.315 1.303 1.00 8.64 C
ATOM 461 CD GLU A 58 -10.947 -4.523 2.298 1.00 8.64 C
ATOM 462 OE1 GLU A 58 -10.733 -3.296 2.428 1.00 8.64 O
ATOM 463 OE2 GLU A 58 -11.819 -5.134 2.955 1.00 8.64 O
ATOM 464 N VAL A 59 -7.183 -8.070 0.289 1.00 6.72 N
ATOM 465 CA VAL A 59 -5.863 -8.557 0.675 1.00 6.72 C
ATOM 466 C VAL A 59 -5.151 -7.505 1.523 1.00 6.72 C
ATOM 467 CB VAL A 59 -5.006 -8.915 -0.560 1.00 6.72 C
ATOM 468 O VAL A 59 -4.402 -7.842 2.442 1.00 6.72 O
ATOM 469 CG1 VAL A 59 -3.820 -9.790 -0.159 1.00 6.72 C
ATOM 470 CG2 VAL A 59 -5.860 -9.616 -1.615 1.00 6.72 C
ATOM 471 N LEU A 60 -5.923 -6.877 2.559 1.00 6.72 N
ATOM 472 CA LEU A 60 -5.509 -6.065 3.699 1.00 6.72 C
ATOM 473 C LEU A 60 -5.287 -4.615 3.281 1.00 6.72 C
ATOM 474 CB LEU A 60 -4.231 -6.631 4.324 1.00 6.72 C
ATOM 475 O LEU A 60 -4.724 -4.351 2.216 1.00 6.72 O
ATOM 476 CG LEU A 60 -4.398 -7.870 5.205 1.00 6.72 C
ATOM 477 CD1 LEU A 60 -3.064 -8.591 5.363 1.00 6.72 C
ATOM 478 CD2 LEU A 60 -4.969 -7.486 6.565 1.00 6.72 C
ATOM 479 N PRO A 61 -6.061 -3.706 3.745 1.00 6.72 N
ATOM 480 CA PRO A 61 -5.827 -2.294 3.434 1.00 6.72 C
ATOM 481 C PRO A 61 -4.391 -1.859 3.717 1.00 6.72 C
ATOM 482 CB PRO A 61 -6.810 -1.563 4.353 1.00 6.72 C
ATOM 483 O PRO A 61 -3.782 -2.317 4.687 1.00 6.72 O
ATOM 484 CG PRO A 61 -7.183 -2.571 5.392 1.00 6.72 C
ATOM 485 CD PRO A 61 -6.789 -3.933 4.898 1.00 6.72 C
ATOM 486 N ASN A 62 -3.671 -1.566 2.620 1.00 6.72 N
ATOM 487 CA ASN A 62 -2.420 -0.834 2.785 1.00 6.72 C
ATOM 488 C ASN A 62 -2.630 0.672 2.655 1.00 6.72 C
ATOM 489 CB ASN A 62 -1.379 -1.315 1.772 1.00 6.72 C
ATOM 490 O ASN A 62 -3.578 1.117 2.004 1.00 6.72 O
ATOM 491 CG ASN A 62 -0.729 -2.622 2.178 1.00 6.72 C
ATOM 492 ND2 ASN A 62 -0.250 -3.376 1.195 1.00 6.72 N
ATOM 493 OD1 ASN A 62 -0.659 -2.953 3.364 1.00 6.72 O
ATOM 494 N TYR A 63 -2.223 1.347 3.620 1.00 6.72 N
ATOM 495 CA TYR A 63 -2.253 2.806 3.627 1.00 6.72 C
ATOM 496 C TYR A 63 -0.969 3.381 3.043 1.00 6.72 C
ATOM 497 CB TYR A 63 -2.461 3.332 5.050 1.00 6.72 C
ATOM 498 O TYR A 63 0.099 2.774 3.157 1.00 6.72 O
ATOM 499 CG TYR A 63 -3.732 2.841 5.700 1.00 6.72 C
ATOM 500 CD1 TYR A 63 -3.747 1.663 6.442 1.00 6.72 C
ATOM 501 CD2 TYR A 63 -4.920 3.553 5.571 1.00 6.72 C
ATOM 502 CE1 TYR A 63 -4.917 1.205 7.041 1.00 6.72 C
ATOM 503 CE2 TYR A 63 -6.095 3.105 6.166 1.00 6.72 C
ATOM 504 OH TYR A 63 -7.244 1.484 7.488 1.00 6.72 O
ATOM 505 CZ TYR A 63 -6.083 1.932 6.898 1.00 6.72 C
ATOM 506 N VAL A 64 -1.142 4.342 2.173 1.00 4.66 N
ATOM 507 CA VAL A 64 -0.000 5.090 1.658 1.00 4.66 C
ATOM 508 C VAL A 64 -0.129 6.561 2.046 1.00 4.66 C
ATOM 509 CB VAL A 64 0.125 4.951 0.125 1.00 4.66 C
ATOM 510 O VAL A 64 -1.219 7.133 1.982 1.00 4.66 O
ATOM 511 CG1 VAL A 64 -1.005 5.701 -0.579 1.00 4.66 C
ATOM 512 CG2 VAL A 64 1.485 5.462 -0.348 1.00 4.66 C
ATOM 513 N LYS A 65 0.916 7.003 2.673 1.00 6.72 N
ATOM 514 CA LYS A 65 0.982 8.432 2.966 1.00 6.72 C
ATOM 515 C LYS A 65 1.692 9.190 1.848 1.00 6.72 C
ATOM 516 CB LYS A 65 1.693 8.674 4.298 1.00 6.72 C
ATOM 517 O LYS A 65 2.804 8.830 1.455 1.00 6.72 O
ATOM 518 CG LYS A 65 1.604 10.110 4.795 1.00 6.72 C
ATOM 519 CD LYS A 65 2.207 10.258 6.186 1.00 6.72 C
ATOM 520 CE LYS A 65 2.153 11.701 6.669 1.00 6.72 C
ATOM 521 NZ LYS A 65 2.726 11.848 8.040 1.00 6.72 N
ATOM 522 N VAL A 66 1.057 10.179 1.205 1.00 6.72 N
ATOM 523 CA VAL A 66 1.588 11.120 0.224 1.00 6.72 C
ATOM 524 C VAL A 66 1.485 12.544 0.766 1.00 6.72 C
ATOM 525 CB VAL A 66 0.847 11.009 -1.127 1.00 6.72 C
ATOM 526 O VAL A 66 0.389 13.105 0.851 1.00 6.72 O
ATOM 527 CG1 VAL A 66 1.477 11.935 -2.166 1.00 6.72 C
ATOM 528 CG2 VAL A 66 0.854 9.564 -1.622 1.00 6.72 C
ATOM 529 N GLY A 67 2.645 13.103 1.210 1.00 6.72 N
ATOM 530 CA GLY A 67 2.556 14.375 1.909 1.00 6.72 C
ATOM 531 C GLY A 67 1.847 14.273 3.247 1.00 6.72 C
ATOM 532 O GLY A 67 2.248 13.488 4.109 1.00 6.72 O
ATOM 533 N SER A 68 0.772 15.228 3.461 1.00 6.72 N
ATOM 534 CA SER A 68 -0.022 15.225 4.685 1.00 6.72 C
ATOM 535 C SER A 68 -1.250 14.332 4.545 1.00 6.72 C
ATOM 536 CB SER A 68 -0.453 16.647 5.048 1.00 6.72 C
ATOM 537 O SER A 68 -2.061 14.234 5.469 1.00 6.72 O
ATOM 538 OG SER A 68 -1.210 17.226 3.999 1.00 6.72 O
ATOM 539 N ASP A 69 -1.295 13.620 3.451 1.00 6.72 N
ATOM 540 CA ASP A 69 -2.507 12.844 3.203 1.00 6.72 C
ATOM 541 C ASP A 69 -2.237 11.347 3.332 1.00 6.72 C
ATOM 542 CB ASP A 69 -3.071 13.160 1.816 1.00 6.72 C
ATOM 543 O ASP A 69 -1.146 10.877 3.002 1.00 6.72 O
ATOM 544 CG ASP A 69 -3.522 14.603 1.673 1.00 6.72 C
ATOM 545 OD1 ASP A 69 -3.312 15.204 0.598 1.00 6.72 O
ATOM 546 OD2 ASP A 69 -4.090 15.144 2.646 1.00 6.72 O
ATOM 547 N LEU A 70 -3.211 10.550 3.934 1.00 4.66 N
ATOM 548 CA LEU A 70 -3.196 9.096 4.057 1.00 4.66 C
ATOM 549 C LEU A 70 -4.202 8.459 3.105 1.00 4.66 C
ATOM 550 CB LEU A 70 -3.502 8.677 5.498 1.00 4.66 C
ATOM 551 O LEU A 70 -5.357 8.886 3.039 1.00 4.66 O
ATOM 552 CG LEU A 70 -3.258 7.207 5.842 1.00 4.66 C
ATOM 553 CD1 LEU A 70 -1.767 6.890 5.788 1.00 4.66 C
ATOM 554 CD2 LEU A 70 -3.830 6.877 7.216 1.00 4.66 C
ATOM 555 N TYR A 71 -3.655 7.568 2.260 1.00 4.66 N
ATOM 556 CA TYR A 71 -4.497 6.862 1.300 1.00 4.66 C
ATOM 557 C TYR A 71 -4.630 5.390 1.671 1.00 4.66 C
ATOM 558 CB TYR A 71 -3.926 6.994 -0.115 1.00 4.66 C
ATOM 559 O TYR A 71 -3.674 4.774 2.148 1.00 4.66 O
ATOM 560 CG TYR A 71 -3.900 8.412 -0.629 1.00 4.66 C
ATOM 561 CD1 TYR A 71 -2.852 9.272 -0.307 1.00 4.66 C
ATOM 562 CD2 TYR A 71 -4.923 8.897 -1.437 1.00 4.66 C
ATOM 563 CE1 TYR A 71 -2.824 10.581 -0.777 1.00 4.66 C
ATOM 564 CE2 TYR A 71 -4.906 10.204 -1.913 1.00 4.66 C
ATOM 565 OH TYR A 71 -3.832 12.332 -2.046 1.00 4.66 O
ATOM 566 CZ TYR A 71 -3.854 11.037 -1.578 1.00 4.66 C
ATOM 567 N ARG A 72 -5.791 4.900 1.584 1.00 4.66 N
ATOM 568 CA ARG A 72 -6.044 3.465 1.655 1.00 4.66 C
ATOM 569 C ARG A 72 -5.981 2.829 0.270 1.00 4.66 C
ATOM 570 CB ARG A 72 -7.406 3.190 2.296 1.00 4.66 C
ATOM 571 O ARG A 72 -6.604 3.321 -0.674 1.00 4.66 O
ATOM 572 CG ARG A 72 -7.679 1.717 2.555 1.00 4.66 C
ATOM 573 CD ARG A 72 -9.040 1.500 3.201 1.00 4.66 C
ATOM 574 NE ARG A 72 -9.274 0.091 3.505 1.00 4.66 N
ATOM 575 NH1 ARG A 72 -11.472 0.383 4.153 1.00 4.66 N
ATOM 576 NH2 ARG A 72 -10.528 -1.705 4.194 1.00 4.66 N
ATOM 577 CZ ARG A 72 -10.424 -0.407 3.950 1.00 4.66 C
ATOM 578 N LEU A 73 -5.092 1.875 0.180 1.00 4.66 N
ATOM 579 CA LEU A 73 -4.937 1.157 -1.080 1.00 4.66 C
ATOM 580 C LEU A 73 -5.727 -0.147 -1.064 1.00 4.66 C
ATOM 581 CB LEU A 73 -3.458 0.868 -1.354 1.00 4.66 C
ATOM 582 O LEU A 73 -5.700 -0.882 -0.074 1.00 4.66 O
ATOM 583 CG LEU A 73 -2.548 2.087 -1.518 1.00 4.66 C
ATOM 584 CD1 LEU A 73 -1.084 1.663 -1.481 1.00 4.66 C
ATOM 585 CD2 LEU A 73 -2.866 2.820 -2.817 1.00 4.66 C
ATOM 586 N LYS A 74 -6.458 -0.297 -2.040 1.00 4.66 N
ATOM 587 CA LYS A 74 -7.147 -1.567 -2.251 1.00 4.66 C
ATOM 588 C LYS A 74 -6.751 -2.192 -3.586 1.00 4.66 C
ATOM 589 CB LYS A 74 -8.662 -1.371 -2.193 1.00 4.66 C
ATOM 590 O LYS A 74 -6.697 -1.504 -4.608 1.00 4.66 O
ATOM 591 CG LYS A 74 -9.189 -1.022 -0.809 1.00 4.66 C
ATOM 592 CD LYS A 74 -10.710 -0.932 -0.796 1.00 4.66 C
ATOM 593 CE LYS A 74 -11.234 -0.515 0.572 1.00 4.66 C
ATOM 594 NZ LYS A 74 -12.725 -0.424 0.589 1.00 4.66 N
ATOM 595 N ALA A 75 -6.218 -3.399 -3.444 1.00 4.66 N
ATOM 596 CA ALA A 75 -5.851 -4.111 -4.666 1.00 4.66 C
ATOM 597 C ALA A 75 -6.823 -5.253 -4.948 1.00 4.66 C
ATOM 598 CB ALA A 75 -4.424 -4.644 -4.562 1.00 4.66 C
ATOM 599 O ALA A 75 -7.332 -5.887 -4.021 1.00 4.66 O
ATOM 600 N TYR A 76 -7.207 -5.295 -6.175 1.00 6.72 N
ATOM 601 CA TYR A 76 -8.028 -6.438 -6.558 1.00 6.72 C
ATOM 602 C TYR A 76 -7.576 -7.011 -7.896 1.00 6.72 C
ATOM 603 CB TYR A 76 -9.505 -6.039 -6.633 1.00 6.72 C
ATOM 604 O TYR A 76 -6.891 -6.335 -8.668 1.00 6.72 O
ATOM 605 CG TYR A 76 -9.757 -4.799 -7.457 1.00 6.72 C
ATOM 606 CD1 TYR A 76 -10.045 -4.889 -8.817 1.00 6.72 C
ATOM 607 CD2 TYR A 76 -9.707 -3.536 -6.878 1.00 6.72 C
ATOM 608 CE1 TYR A 76 -10.276 -3.750 -9.580 1.00 6.72 C
ATOM 609 CE2 TYR A 76 -9.937 -2.389 -7.631 1.00 6.72 C
ATOM 610 OH TYR A 76 -10.448 -1.375 -9.730 1.00 6.72 O
ATOM 611 CZ TYR A 76 -10.220 -2.506 -8.979 1.00 6.72 C
ATOM 612 N ARG A 77 -7.735 -8.365 -8.035 1.00 6.72 N
ATOM 613 CA ARG A 77 -7.400 -9.083 -9.261 1.00 6.72 C
ATOM 614 C ARG A 77 -8.658 -9.466 -10.033 1.00 6.72 C
ATOM 615 CB ARG A 77 -6.578 -10.335 -8.944 1.00 6.72 C
ATOM 616 O ARG A 77 -9.624 -9.964 -9.449 1.00 6.72 O
ATOM 617 CG ARG A 77 -6.025 -11.036 -10.174 1.00 6.72 C
ATOM 618 CD ARG A 77 -5.161 -12.233 -9.800 1.00 6.72 C
ATOM 619 NE ARG A 77 -4.366 -12.698 -10.933 1.00 6.72 N
ATOM 620 NH1 ARG A 77 -3.944 -14.788 -10.043 1.00 6.72 N
ATOM 621 NH2 ARG A 77 -3.103 -14.221 -12.098 1.00 6.72 N
ATOM 622 CZ ARG A 77 -3.806 -13.901 -11.022 1.00 6.72 C
ATOM 623 N GLU A 78 -8.703 -8.968 -11.357 1.00 6.72 N
ATOM 624 CA GLU A 78 -9.710 -9.433 -12.306 1.00 6.72 C
ATOM 625 C GLU A 78 -9.072 -10.231 -13.440 1.00 6.72 C
ATOM 626 CB GLU A 78 -10.500 -8.252 -12.875 1.00 6.72 C
ATOM 627 O GLU A 78 -7.847 -10.344 -13.513 1.00 6.72 O
ATOM 628 CG GLU A 78 -11.352 -7.528 -11.842 1.00 6.72 C
ATOM 629 CD GLU A 78 -12.234 -6.446 -12.444 1.00 6.72 C
ATOM 630 OE1 GLU A 78 -12.957 -5.760 -11.686 1.00 6.72 O
ATOM 631 OE2 GLU A 78 -12.203 -6.283 -13.684 1.00 6.72 O
ATOM 632 N LYS A 79 -9.991 -10.926 -14.239 1.00 6.72 N
ATOM 633 CA LYS A 79 -9.539 -11.713 -15.383 1.00 6.72 C
ATOM 634 C LYS A 79 -8.611 -10.898 -16.279 1.00 6.72 C
ATOM 635 CB LYS A 79 -10.735 -12.221 -16.191 1.00 6.72 C
ATOM 636 O LYS A 79 -7.610 -11.415 -16.778 1.00 6.72 O
ATOM 637 CG LYS A 79 -10.419 -13.415 -17.079 1.00 6.72 C
ATOM 638 CD LYS A 79 -11.665 -13.928 -17.790 1.00 6.72 C
ATOM 639 CE LYS A 79 -11.329 -15.033 -18.782 1.00 6.72 C
ATOM 640 NZ LYS A 79 -12.556 -15.601 -19.415 1.00 6.72 N
ATOM 641 N SER A 80 -8.775 -9.596 -16.232 1.00 6.72 N
ATOM 642 CA SER A 80 -8.111 -8.740 -17.209 1.00 6.72 C
ATOM 643 C SER A 80 -6.887 -8.057 -16.606 1.00 6.72 C
ATOM 644 CB SER A 80 -9.080 -7.685 -17.745 1.00 6.72 C
ATOM 645 O SER A 80 -6.072 -7.482 -17.329 1.00 6.72 O
ATOM 646 OG SER A 80 -9.634 -6.926 -16.684 1.00 6.72 O
ATOM 647 N GLY A 81 -6.705 -8.234 -15.324 1.00 6.72 N
ATOM 648 CA GLY A 81 -5.576 -7.527 -14.740 1.00 6.72 C
ATOM 649 C GLY A 81 -5.757 -7.232 -13.263 1.00 6.72 C
ATOM 650 O GLY A 81 -6.659 -7.775 -12.622 1.00 6.72 O
ATOM 651 N VAL A 82 -4.698 -6.651 -12.655 1.00 6.72 N
ATOM 652 CA VAL A 82 -4.661 -6.238 -11.256 1.00 6.72 C
ATOM 653 C VAL A 82 -4.972 -4.747 -11.149 1.00 6.72 C
ATOM 654 CB VAL A 82 -3.292 -6.545 -10.609 1.00 6.72 C
ATOM 655 O VAL A 82 -4.465 -3.943 -11.935 1.00 6.72 O
ATOM 656 CG1 VAL A 82 -3.263 -6.076 -9.156 1.00 6.72 C
ATOM 657 CG2 VAL A 82 -2.983 -8.039 -10.698 1.00 6.72 C
ATOM 658 N TYR A 83 -5.928 -4.428 -10.292 1.00 6.72 N
ATOM 659 CA TYR A 83 -6.336 -3.045 -10.073 1.00 6.72 C
ATOM 660 C TYR A 83 -5.965 -2.583 -8.668 1.00 6.72 C
ATOM 661 CB TYR A 83 -7.843 -2.888 -10.293 1.00 6.72 C
ATOM 662 O TYR A 83 -5.976 -3.376 -7.724 1.00 6.72 O
ATOM 663 CG TYR A 83 -8.298 -3.276 -11.679 1.00 6.72 C
ATOM 664 CD1 TYR A 83 -8.526 -4.610 -12.011 1.00 6.72 C
ATOM 665 CD2 TYR A 83 -8.499 -2.311 -12.660 1.00 6.72 C
ATOM 666 CE1 TYR A 83 -8.942 -4.973 -13.287 1.00 6.72 C
ATOM 667 CE2 TYR A 83 -8.916 -2.662 -13.940 1.00 6.72 C
ATOM 668 OH TYR A 83 -9.548 -4.347 -15.509 1.00 6.72 O
ATOM 669 CZ TYR A 83 -9.135 -3.993 -14.243 1.00 6.72 C
ATOM 670 N VAL A 84 -5.503 -1.346 -8.569 1.00 4.66 N
ATOM 671 CA VAL A 84 -5.269 -0.727 -7.268 1.00 4.66 C
ATOM 672 C VAL A 84 -6.170 0.496 -7.109 1.00 4.66 C
ATOM 673 CB VAL A 84 -3.788 -0.325 -7.089 1.00 4.66 C
ATOM 674 O VAL A 84 -6.240 1.343 -8.002 1.00 4.66 O
ATOM 675 CG1 VAL A 84 -3.573 0.352 -5.737 1.00 4.66 C
ATOM 676 CG2 VAL A 84 -2.884 -1.549 -7.227 1.00 4.66 C
ATOM 677 N ARG A 85 -6.913 0.488 -6.095 1.00 6.72 N
ATOM 678 CA ARG A 85 -7.754 1.633 -5.763 1.00 6.72 C
ATOM 679 C ARG A 85 -7.206 2.383 -4.553 1.00 6.72 C
ATOM 680 CB ARG A 85 -9.192 1.183 -5.492 1.00 6.72 C
ATOM 681 O ARG A 85 -6.730 1.766 -3.597 1.00 6.72 O
ATOM 682 CG ARG A 85 -10.184 2.329 -5.379 1.00 6.72 C
ATOM 683 CD ARG A 85 -11.596 1.828 -5.108 1.00 6.72 C
ATOM 684 NE ARG A 85 -12.400 1.796 -6.326 1.00 6.72 N
ATOM 685 NH1 ARG A 85 -14.250 0.839 -5.327 1.00 6.72 N
ATOM 686 NH2 ARG A 85 -14.283 1.347 -7.562 1.00 6.72 N
ATOM 687 CZ ARG A 85 -13.643 1.327 -6.402 1.00 6.72 C
ATOM 688 N THR A 86 -7.071 3.732 -4.691 1.00 6.72 N
ATOM 689 CA THR A 86 -6.621 4.528 -3.555 1.00 6.72 C
ATOM 690 C THR A 86 -7.733 5.453 -3.068 1.00 6.72 C
ATOM 691 CB THR A 86 -5.376 5.361 -3.914 1.00 6.72 C
ATOM 692 O THR A 86 -8.527 5.952 -3.868 1.00 6.72 O
ATOM 693 CG2 THR A 86 -4.246 4.471 -4.420 1.00 6.72 C
ATOM 694 OG1 THR A 86 -5.719 6.306 -4.935 1.00 6.72 O
ATOM 695 N ASN A 87 -7.936 5.475 -1.707 1.00 6.72 N
ATOM 696 CA ASN A 87 -8.831 6.444 -1.084 1.00 6.72 C
ATOM 697 C ASN A 87 -8.087 7.347 -0.105 1.00 6.72 C
ATOM 698 CB ASN A 87 -9.985 5.730 -0.376 1.00 6.72 C
ATOM 699 O ASN A 87 -7.297 6.868 0.711 1.00 6.72 O
ATOM 700 CG ASN A 87 -10.918 5.027 -1.342 1.00 6.72 C
ATOM 701 ND2 ASN A 87 -11.709 4.093 -0.828 1.00 6.72 N
ATOM 702 OD1 ASN A 87 -10.927 5.321 -2.540 1.00 6.72 O
ATOM 703 N LYS A 88 -8.092 8.633 -0.265 1.00 6.72 N
ATOM 704 CA LYS A 88 -7.558 9.565 0.724 1.00 6.72 C
ATOM 705 C LYS A 88 -8.305 9.448 2.049 1.00 6.72 C
ATOM 706 CB LYS A 88 -7.634 11.001 0.204 1.00 6.72 C
ATOM 707 O LYS A 88 -9.536 9.505 2.081 1.00 6.72 O
ATOM 708 CG LYS A 88 -6.902 12.014 1.072 1.00 6.72 C
ATOM 709 CD LYS A 88 -6.972 13.415 0.478 1.00 6.72 C
ATOM 710 CE LYS A 88 -6.293 14.439 1.377 1.00 6.72 C
ATOM 711 NZ LYS A 88 -6.372 15.816 0.806 1.00 6.72 N
ATOM 712 N LEU A 89 -7.493 9.040 3.089 1.00 6.72 N
ATOM 713 CA LEU A 89 -8.056 8.925 4.430 1.00 6.72 C
ATOM 714 C LEU A 89 -8.211 10.298 5.074 1.00 6.72 C
ATOM 715 CB LEU A 89 -7.174 8.033 5.307 1.00 6.72 C
ATOM 716 O LEU A 89 -7.367 11.177 4.884 1.00 6.72 O
ATOM 717 CG LEU A 89 -7.197 6.537 4.993 1.00 6.72 C
ATOM 718 CD1 LEU A 89 -6.028 5.834 5.676 1.00 6.72 C
ATOM 719 CD2 LEU A 89 -8.523 5.920 5.422 1.00 6.72 C
ATOM 720 N GLY A 90 -9.340 10.708 5.578 1.00 6.72 N
ATOM 721 CA GLY A 90 -9.715 11.894 6.333 1.00 6.72 C
ATOM 722 C GLY A 90 -10.588 12.851 5.544 1.00 6.72 C
ATOM 723 O GLY A 90 -11.001 13.892 6.061 1.00 6.72 O
ATOM 724 N PHE A 91 -10.821 12.471 4.312 1.00 8.64 N
ATOM 725 CA PHE A 91 -11.769 13.293 3.569 1.00 8.64 C
ATOM 726 C PHE A 91 -12.999 12.482 3.179 1.00 8.64 C
ATOM 727 CB PHE A 91 -11.109 13.881 2.318 1.00 8.64 C
ATOM 728 O PHE A 91 -12.889 11.479 2.471 1.00 8.64 O
ATOM 729 CG PHE A 91 -10.275 15.103 2.589 1.00 8.64 C
ATOM 730 CD1 PHE A 91 -8.918 14.989 2.865 1.00 8.64 C
ATOM 731 CD2 PHE A 91 -10.848 16.368 2.568 1.00 8.64 C
ATOM 732 CE1 PHE A 91 -8.143 16.119 3.117 1.00 8.64 C
ATOM 733 CE2 PHE A 91 -10.081 17.502 2.818 1.00 8.64 C
ATOM 734 CZ PHE A 91 -8.729 17.376 3.093 1.00 8.64 C
ATOM 735 N GLU A 92 -13.879 12.165 4.125 1.00 8.64 N
ATOM 736 CA GLU A 92 -15.112 11.423 3.881 1.00 8.64 C
ATOM 737 C GLU A 92 -16.103 12.251 3.067 1.00 8.64 C
ATOM 738 CB GLU A 92 -15.750 10.990 5.203 1.00 8.64 C
ATOM 739 O GLU A 92 -16.591 13.281 3.535 1.00 8.64 O
ATOM 740 CG GLU A 92 -15.244 9.651 5.721 1.00 8.64 C
ATOM 741 CD GLU A 92 -15.990 9.164 6.954 1.00 8.64 C
ATOM 742 OE1 GLU A 92 -15.708 8.041 7.429 1.00 8.64 O
ATOM 743 OE2 GLU A 92 -16.864 9.911 7.447 1.00 8.64 O
ATOM 744 N ASP A 93 -15.801 12.461 1.827 1.00 8.64 N
ATOM 745 CA ASP A 93 -17.029 12.844 1.137 1.00 8.64 C
ATOM 746 C ASP A 93 -17.790 11.614 0.648 1.00 8.64 C
ATOM 747 CB ASP A 93 -16.717 13.772 -0.039 1.00 8.64 C
ATOM 748 O ASP A 93 -17.320 10.899 -0.240 1.00 8.64 O
ATOM 749 CG ASP A 93 -17.958 14.419 -0.628 1.00 8.64 C
ATOM 750 OD1 ASP A 93 -17.828 15.359 -1.442 1.00 8.64 O
ATOM 751 OD2 ASP A 93 -19.076 13.986 -0.274 1.00 8.64 O
ATOM 752 N PRO A 94 -18.711 11.191 1.508 1.00 8.64 N
ATOM 753 CA PRO A 94 -19.501 10.003 1.175 1.00 8.64 C
ATOM 754 C PRO A 94 -20.029 10.028 -0.257 1.00 8.64 C
ATOM 755 CB PRO A 94 -20.652 10.050 2.183 1.00 8.64 C
ATOM 756 O PRO A 94 -20.234 8.972 -0.862 1.00 8.64 O
ATOM 757 CG PRO A 94 -20.438 11.316 2.948 1.00 8.64 C
ATOM 758 CD PRO A 94 -19.181 11.969 2.449 1.00 8.64 C
ATOM 759 N LYS A 95 -19.825 11.145 -1.002 1.00 8.64 N
ATOM 760 CA LYS A 95 -20.410 11.170 -2.340 1.00 8.64 C
ATOM 761 C LYS A 95 -19.342 11.416 -3.402 1.00 8.64 C
ATOM 762 CB LYS A 95 -21.496 12.243 -2.431 1.00 8.64 C
ATOM 763 O LYS A 95 -19.636 11.407 -4.599 1.00 8.64 O
ATOM 764 CG LYS A 95 -22.740 11.936 -1.610 1.00 8.64 C
ATOM 765 CD LYS A 95 -23.832 12.972 -1.841 1.00 8.64 C
ATOM 766 CE LYS A 95 -25.054 12.701 -0.973 1.00 8.64 C
ATOM 767 NZ LYS A 95 -26.134 13.705 -1.208 1.00 8.64 N
ATOM 768 N SER A 96 -18.077 11.513 -2.983 1.00 8.64 N
ATOM 769 CA SER A 96 -17.157 11.939 -4.032 1.00 8.64 C
ATOM 770 C SER A 96 -16.418 10.749 -4.635 1.00 8.64 C
ATOM 771 CB SER A 96 -16.149 12.950 -3.483 1.00 8.64 C
ATOM 772 O SER A 96 -15.813 9.955 -3.912 1.00 8.64 O
ATOM 773 OG SER A 96 -14.940 12.907 -4.222 1.00 8.64 O
ATOM 774 N PHE A 97 -16.938 10.059 -5.545 1.00 8.64 N
ATOM 775 CA PHE A 97 -16.265 9.188 -6.501 1.00 8.64 C
ATOM 776 C PHE A 97 -14.975 9.827 -7.000 1.00 8.64 C
ATOM 777 CB PHE A 97 -17.186 8.871 -7.683 1.00 8.64 C
ATOM 778 O PHE A 97 -14.111 9.144 -7.554 1.00 8.64 O
ATOM 779 CG PHE A 97 -18.358 7.998 -7.322 1.00 8.64 C
ATOM 780 CD1 PHE A 97 -19.593 8.558 -7.018 1.00 8.64 C
ATOM 781 CD2 PHE A 97 -18.224 6.616 -7.288 1.00 8.64 C
ATOM 782 CE1 PHE A 97 -20.679 7.752 -6.684 1.00 8.64 C
ATOM 783 CE2 PHE A 97 -19.305 5.804 -6.955 1.00 8.64 C
ATOM 784 CZ PHE A 97 -20.531 6.375 -6.652 1.00 8.64 C
ATOM 785 N LEU A 98 -14.602 11.045 -6.442 1.00 8.64 N
ATOM 786 CA LEU A 98 -13.538 11.768 -7.129 1.00 8.64 C
ATOM 787 C LEU A 98 -12.193 11.530 -6.451 1.00 8.64 C
ATOM 788 CB LEU A 98 -13.845 13.267 -7.166 1.00 8.64 C
ATOM 789 O LEU A 98 -11.141 11.781 -7.043 1.00 8.64 O
ATOM 790 CG LEU A 98 -14.980 13.704 -8.094 1.00 8.64 C
ATOM 791 CD1 LEU A 98 -15.347 15.161 -7.833 1.00 8.64 C
ATOM 792 CD2 LEU A 98 -14.586 13.500 -9.553 1.00 8.64 C
ATOM 793 N SER A 99 -12.192 10.556 -5.446 1.00 8.64 N
ATOM 794 CA SER A 99 -10.815 10.410 -4.984 1.00 8.64 C
ATOM 795 C SER A 99 -10.321 8.979 -5.164 1.00 8.64 C
ATOM 796 CB SER A 99 -10.696 10.819 -3.515 1.00 8.64 C
ATOM 797 O SER A 99 -9.273 8.607 -4.630 1.00 8.64 O
ATOM 798 OG SER A 99 -11.600 10.080 -2.712 1.00 8.64 O
ATOM 799 N ILE A 100 -11.121 8.337 -6.116 1.00 6.72 N
ATOM 800 CA ILE A 100 -10.638 6.974 -6.304 1.00 6.72 C
ATOM 801 C ILE A 100 -9.891 6.870 -7.632 1.00 6.72 C
ATOM 802 CB ILE A 100 -11.796 5.953 -6.259 1.00 6.72 C
ATOM 803 O ILE A 100 -10.389 7.318 -8.668 1.00 6.72 O
ATOM 804 CG1 ILE A 100 -12.507 6.010 -4.902 1.00 6.72 C
ATOM 805 CG2 ILE A 100 -11.282 4.539 -6.549 1.00 6.72 C
ATOM 806 CD1 ILE A 100 -13.793 5.197 -4.841 1.00 6.72 C
ATOM 807 N LYS A 101 -8.620 6.701 -7.581 1.00 6.72 N
ATOM 808 CA LYS A 101 -7.845 6.403 -8.782 1.00 6.72 C
ATOM 809 C LYS A 101 -7.608 4.902 -8.924 1.00 6.72 C
ATOM 810 CB LYS A 101 -6.507 7.144 -8.756 1.00 6.72 C
ATOM 811 O LYS A 101 -7.289 4.223 -7.946 1.00 6.72 O
ATOM 812 CG LYS A 101 -6.629 8.647 -8.958 1.00 6.72 C
ATOM 813 CD LYS A 101 -5.263 9.304 -9.110 1.00 6.72 C
ATOM 814 CE LYS A 101 -5.380 10.815 -9.257 1.00 6.72 C
ATOM 815 NZ LYS A 101 -4.046 11.459 -9.443 1.00 6.72 N
ATOM 816 N GLU A 102 -8.161 4.357 -9.913 1.00 8.64 N
ATOM 817 CA GLU A 102 -7.946 2.952 -10.245 1.00 8.64 C
ATOM 818 C GLU A 102 -6.847 2.794 -11.292 1.00 8.64 C
ATOM 819 CB GLU A 102 -9.244 2.312 -10.744 1.00 8.64 C
ATOM 820 O GLU A 102 -6.808 3.537 -12.275 1.00 8.64 O
ATOM 821 CG GLU A 102 -9.192 0.793 -10.818 1.00 8.64 C
ATOM 822 CD GLU A 102 -10.515 0.167 -11.229 1.00 8.64 C
ATOM 823 OE1 GLU A 102 -10.588 -0.435 -12.325 1.00 8.64 O
ATOM 824 OE2 GLU A 102 -11.488 0.280 -10.449 1.00 8.64 O
ATOM 825 N TYR A 103 -5.920 1.999 -10.999 1.00 6.72 N
ATOM 826 CA TYR A 103 -4.857 1.671 -11.943 1.00 6.72 C
ATOM 827 C TYR A 103 -5.001 0.241 -12.451 1.00 6.72 C
ATOM 828 CB TYR A 103 -3.483 1.857 -11.292 1.00 6.72 C
ATOM 829 O TYR A 103 -5.256 -0.679 -11.670 1.00 6.72 O
ATOM 830 CG TYR A 103 -3.244 3.253 -10.767 1.00 6.72 C
ATOM 831 CD1 TYR A 103 -3.589 3.595 -9.462 1.00 6.72 C
ATOM 832 CD2 TYR A 103 -2.676 4.231 -11.576 1.00 6.72 C
ATOM 833 CE1 TYR A 103 -3.372 4.880 -8.975 1.00 6.72 C
ATOM 834 CE2 TYR A 103 -2.455 5.519 -11.100 1.00 6.72 C
ATOM 835 OH TYR A 103 -2.589 7.107 -9.323 1.00 6.72 O
ATOM 836 CZ TYR A 103 -2.805 5.833 -9.800 1.00 6.72 C
ATOM 837 N LYS A 104 -5.083 -0.004 -13.802 1.00 8.64 N
ATOM 838 CA LYS A 104 -5.140 -1.339 -14.393 1.00 8.64 C
ATOM 839 C LYS A 104 -3.759 -1.796 -14.852 1.00 8.64 C
ATOM 840 CB LYS A 104 -6.119 -1.364 -15.568 1.00 8.64 C
ATOM 841 O LYS A 104 -3.042 -1.048 -15.520 1.00 8.64 O
ATOM 842 CG LYS A 104 -6.341 -2.749 -16.158 1.00 8.64 C
ATOM 843 CD LYS A 104 -7.313 -2.708 -17.331 1.00 8.64 C
ATOM 844 CE LYS A 104 -7.429 -4.065 -18.010 1.00 8.64 C
ATOM 845 NZ LYS A 104 -8.354 -4.022 -19.181 1.00 8.64 N
ATOM 846 N PHE A 105 -3.346 -2.868 -14.276 1.00 8.64 N
ATOM 847 CA PHE A 105 -2.144 -3.522 -14.782 1.00 8.64 C
ATOM 848 C PHE A 105 -2.504 -4.749 -15.611 1.00 8.64 C
ATOM 849 CB PHE A 105 -1.221 -3.921 -13.626 1.00 8.64 C
ATOM 850 O PHE A 105 -3.367 -5.537 -15.220 1.00 8.64 O
ATOM 851 CG PHE A 105 -0.739 -2.756 -12.804 1.00 8.64 C
ATOM 852 CD1 PHE A 105 -1.429 -2.357 -11.666 1.00 8.64 C
ATOM 853 CD2 PHE A 105 0.405 -2.059 -13.171 1.00 8.64 C
ATOM 854 CE1 PHE A 105 -0.985 -1.279 -10.904 1.00 8.64 C
ATOM 855 CE2 PHE A 105 0.855 -0.981 -12.414 1.00 8.64 C
ATOM 856 CZ PHE A 105 0.158 -0.592 -11.282 1.00 8.64 C
ATOM 857 N GLY A 106 -2.172 -4.885 -16.945 1.00 8.64 N
ATOM 858 CA GLY A 106 -2.470 -5.978 -17.858 1.00 8.64 C
ATOM 859 C GLY A 106 -1.496 -7.136 -17.740 1.00 8.64 C
ATOM 860 O GLY A 106 -0.364 -6.957 -17.287 1.00 8.64 O
ATOM 861 N THR A 107 -1.964 -8.404 -17.592 1.00 8.64 N
ATOM 862 CA THR A 107 -1.518 -9.786 -17.454 1.00 8.64 C
ATOM 863 C THR A 107 -0.972 -10.313 -18.777 1.00 8.64 C
ATOM 864 CB THR A 107 -2.662 -10.696 -16.969 1.00 8.64 C
ATOM 865 O THR A 107 -0.155 -11.237 -18.794 1.00 8.64 O
ATOM 866 CG2 THR A 107 -2.988 -10.435 -15.502 1.00 8.64 C
ATOM 867 OG1 THR A 107 -3.831 -10.446 -17.758 1.00 8.64 O
ATOM 868 N ARG A 108 -0.421 -9.500 -19.707 1.00 8.64 N
ATOM 869 CA ARG A 108 0.415 -10.048 -20.770 1.00 8.64 C
ATOM 870 C ARG A 108 0.370 -9.165 -22.012 1.00 8.64 C
ATOM 871 CB ARG A 108 -0.025 -11.471 -21.121 1.00 8.64 C
ATOM 872 O ARG A 108 1.162 -9.347 -22.939 1.00 8.64 O
ATOM 873 CG ARG A 108 0.888 -12.553 -20.567 1.00 8.64 C
ATOM 874 CD ARG A 108 0.437 -13.943 -20.992 1.00 8.64 C
ATOM 875 NE ARG A 108 1.440 -14.956 -20.674 1.00 8.64 N
ATOM 876 NH1 ARG A 108 0.214 -16.728 -21.506 1.00 8.64 N
ATOM 877 NH2 ARG A 108 2.286 -17.089 -20.593 1.00 8.64 N
ATOM 878 CZ ARG A 108 1.311 -16.255 -20.925 1.00 8.64 C
ATOM 879 N THR A 109 0.007 -7.906 -21.921 1.00 8.64 N
ATOM 880 CA THR A 109 0.199 -7.193 -23.179 1.00 8.64 C
ATOM 881 C THR A 109 0.557 -5.731 -22.923 1.00 8.64 C
ATOM 882 CB THR A 109 -1.060 -7.269 -24.063 1.00 8.64 C
ATOM 883 O THR A 109 -0.113 -5.050 -22.143 1.00 8.64 O
ATOM 884 CG2 THR A 109 -1.194 -8.643 -24.711 1.00 8.64 C
ATOM 885 OG1 THR A 109 -2.218 -7.018 -23.257 1.00 8.64 O
ATOM 886 N GLY A 110 1.725 -5.448 -22.409 1.00 8.64 N
ATOM 887 CA GLY A 110 2.620 -4.305 -22.494 1.00 8.64 C
ATOM 888 C GLY A 110 1.933 -3.044 -22.984 1.00 8.64 C
ATOM 889 O GLY A 110 1.499 -2.976 -24.136 1.00 8.64 O
ATOM 890 N GLY A 111 0.749 -2.551 -22.421 1.00 8.64 N
ATOM 891 CA GLY A 111 0.179 -1.258 -22.766 1.00 8.64 C
ATOM 892 C GLY A 111 1.093 -0.094 -22.431 1.00 8.64 C
ATOM 893 O GLY A 111 1.993 -0.225 -21.598 1.00 8.64 O
ATOM 894 N ASN A 112 1.646 0.666 -23.583 1.00 8.64 N
ATOM 895 CA ASN A 112 2.351 1.904 -23.896 1.00 8.64 C
ATOM 896 C ASN A 112 2.500 2.792 -22.664 1.00 8.64 C
ATOM 897 CB ASN A 112 1.633 2.664 -25.014 1.00 8.64 C
ATOM 898 O ASN A 112 1.528 3.028 -21.943 1.00 8.64 O
ATOM 899 CG ASN A 112 1.795 2.002 -26.368 1.00 8.64 C
ATOM 900 ND2 ASN A 112 0.868 2.277 -27.278 1.00 8.64 N
ATOM 901 OD1 ASN A 112 2.746 1.248 -26.594 1.00 8.64 O
ATOM 902 N PHE A 113 3.510 2.618 -21.947 1.00 8.64 N
ATOM 903 CA PHE A 113 4.082 3.644 -21.083 1.00 8.64 C
ATOM 904 C PHE A 113 4.194 4.972 -21.821 1.00 8.64 C
ATOM 905 CB PHE A 113 5.459 3.211 -20.570 1.00 8.64 C
ATOM 906 O PHE A 113 4.651 5.016 -22.966 1.00 8.64 O
ATOM 907 CG PHE A 113 5.526 3.047 -19.075 1.00 8.64 C
ATOM 908 CD1 PHE A 113 5.224 1.827 -18.482 1.00 8.64 C
ATOM 909 CD2 PHE A 113 5.890 4.113 -18.264 1.00 8.64 C
ATOM 910 CE1 PHE A 113 5.285 1.672 -17.099 1.00 8.64 C
ATOM 911 CE2 PHE A 113 5.953 3.966 -16.881 1.00 8.64 C
ATOM 912 CZ PHE A 113 5.649 2.745 -16.300 1.00 8.64 C
ATOM 913 N THR A 114 3.305 5.791 -21.704 1.00 8.64 N
ATOM 914 CA THR A 114 3.524 7.113 -22.280 1.00 8.64 C
ATOM 915 C THR A 114 4.409 7.959 -21.369 1.00 8.64 C
ATOM 916 CB THR A 114 2.190 7.843 -22.526 1.00 8.64 C
ATOM 917 O THR A 114 4.850 9.044 -21.756 1.00 8.64 O
ATOM 918 CG2 THR A 114 1.348 7.113 -23.568 1.00 8.64 C
ATOM 919 OG1 THR A 114 1.456 7.913 -21.298 1.00 8.64 O
ATOM 920 N GLY A 115 5.268 7.248 -20.677 1.00 8.64 N
ATOM 921 CA GLY A 115 6.263 8.086 -20.027 1.00 8.64 C
ATOM 922 C GLY A 115 7.507 7.322 -19.614 1.00 8.64 C
ATOM 923 O GLY A 115 7.525 6.090 -19.647 1.00 8.64 O
ATOM 924 N GLU A 116 8.641 7.657 -20.084 1.00 8.64 N
ATOM 925 CA GLU A 116 9.970 7.216 -19.672 1.00 8.64 C
ATOM 926 C GLU A 116 10.120 7.260 -18.154 1.00 8.64 C
ATOM 927 CB GLU A 116 11.051 8.077 -20.332 1.00 8.64 C
ATOM 928 O GLU A 116 9.646 8.194 -17.505 1.00 8.64 O
ATOM 929 CG GLU A 116 11.400 7.645 -21.749 1.00 8.64 C
ATOM 930 CD GLU A 116 12.569 8.417 -22.341 1.00 8.64 C
ATOM 931 OE1 GLU A 116 12.995 8.099 -23.474 1.00 8.64 O
ATOM 932 OE2 GLU A 116 13.062 9.347 -21.665 1.00 8.64 O
ATOM 933 N LEU A 117 10.088 5.989 -17.564 1.00 8.64 N
ATOM 934 CA LEU A 117 10.578 5.973 -16.190 1.00 8.64 C
ATOM 935 C LEU A 117 12.036 6.415 -16.127 1.00 8.64 C
ATOM 936 CB LEU A 117 10.430 4.575 -15.584 1.00 8.64 C
ATOM 937 O LEU A 117 12.809 6.155 -17.053 1.00 8.64 O
ATOM 938 CG LEU A 117 9.001 4.097 -15.323 1.00 8.64 C
ATOM 939 CD1 LEU A 117 8.989 2.601 -15.025 1.00 8.64 C
ATOM 940 CD2 LEU A 117 8.376 4.881 -14.175 1.00 8.64 C
ATOM 941 N THR A 118 12.196 7.278 -15.327 1.00 8.64 N
ATOM 942 CA THR A 118 13.590 7.626 -15.076 1.00 8.64 C
ATOM 943 C THR A 118 14.353 6.432 -14.511 1.00 8.64 C
ATOM 944 CB THR A 118 13.702 8.816 -14.105 1.00 8.64 C
ATOM 945 O THR A 118 13.747 5.457 -14.061 1.00 8.64 O
ATOM 946 CG2 THR A 118 12.896 10.011 -14.604 1.00 8.64 C
ATOM 947 OG1 THR A 118 13.207 8.424 -12.818 1.00 8.64 O
ATOM 948 N LYS A 119 15.698 6.199 -14.938 1.00 8.64 N
ATOM 949 CA LYS A 119 16.574 5.167 -14.391 1.00 8.64 C
ATOM 950 C LYS A 119 16.371 5.015 -12.886 1.00 8.64 C
ATOM 951 CB LYS A 119 18.038 5.489 -14.693 1.00 8.64 C
ATOM 952 O LYS A 119 16.303 3.897 -12.373 1.00 8.64 O
ATOM 953 CG LYS A 119 18.973 4.296 -14.566 1.00 8.64 C
ATOM 954 CD LYS A 119 20.389 4.646 -15.006 1.00 8.64 C
ATOM 955 CE LYS A 119 21.344 3.477 -14.803 1.00 8.64 C
ATOM 956 NZ LYS A 119 22.724 3.802 -15.272 1.00 8.64 N
ATOM 957 N GLN A 120 16.211 6.129 -12.176 1.00 8.64 N
ATOM 958 CA GLN A 120 16.025 6.126 -10.729 1.00 8.64 C
ATOM 959 C GLN A 120 14.683 5.507 -10.349 1.00 8.64 C
ATOM 960 CB GLN A 120 16.124 7.547 -10.171 1.00 8.64 C
ATOM 961 O GLN A 120 14.600 4.729 -9.396 1.00 8.64 O
ATOM 962 CG GLN A 120 17.540 7.960 -9.792 1.00 8.64 C
ATOM 963 CD GLN A 120 17.891 9.357 -10.270 1.00 8.64 C
ATOM 964 NE2 GLN A 120 19.145 9.751 -10.077 1.00 8.64 N
ATOM 965 OE1 GLN A 120 17.043 10.074 -10.809 1.00 8.64 O
ATOM 966 N GLU A 121 13.628 5.733 -11.076 1.00 8.64 N
ATOM 967 CA GLU A 121 12.298 5.200 -10.795 1.00 8.64 C
ATOM 968 C GLU A 121 12.253 3.689 -11.006 1.00 8.64 C
ATOM 969 CB GLU A 121 11.248 5.885 -11.674 1.00 8.64 C
ATOM 970 O GLU A 121 11.648 2.965 -10.213 1.00 8.64 O
ATOM 971 CG GLU A 121 10.953 7.323 -11.272 1.00 8.64 C
ATOM 972 CD GLU A 121 10.094 8.064 -12.284 1.00 8.64 C
ATOM 973 OE1 GLU A 121 9.364 9.002 -11.889 1.00 8.64 O
ATOM 974 OE2 GLU A 121 10.149 7.704 -13.481 1.00 8.64 O
ATOM 975 N LEU A 122 12.979 3.340 -12.063 1.00 8.64 N
ATOM 976 CA LEU A 122 13.046 1.913 -12.359 1.00 8.64 C
ATOM 977 C LEU A 122 13.813 1.168 -11.272 1.00 8.64 C
ATOM 978 CB LEU A 122 13.709 1.678 -13.719 1.00 8.64 C
ATOM 979 O LEU A 122 13.397 0.090 -10.840 1.00 8.64 O
ATOM 980 CG LEU A 122 12.936 0.805 -14.709 1.00 8.64 C
ATOM 981 CD1 LEU A 122 12.751 1.540 -16.032 1.00 8.64 C
ATOM 982 CD2 LEU A 122 13.653 -0.523 -14.925 1.00 8.64 C
ATOM 983 N VAL A 123 14.840 1.780 -10.710 1.00 8.64 N
ATOM 984 CA VAL A 123 15.653 1.191 -9.651 1.00 8.64 C
ATOM 985 C VAL A 123 14.832 1.085 -8.368 1.00 8.64 C
ATOM 986 CB VAL A 123 16.936 2.013 -9.397 1.00 8.64 C
ATOM 987 O VAL A 123 14.826 0.040 -7.712 1.00 8.64 O
ATOM 988 CG1 VAL A 123 17.646 1.529 -8.134 1.00 8.64 C
ATOM 989 CG2 VAL A 123 17.870 1.931 -10.603 1.00 8.64 C
ATOM 990 N TYR A 124 14.059 2.039 -8.098 1.00 8.64 N
ATOM 991 CA TYR A 124 13.254 2.069 -6.881 1.00 8.64 C
ATOM 992 C TYR A 124 12.121 1.051 -6.952 1.00 8.64 C
ATOM 993 CB TYR A 124 12.683 3.471 -6.649 1.00 8.64 C
ATOM 994 O TYR A 124 11.855 0.342 -5.979 1.00 8.64 O
ATOM 995 CG TYR A 124 13.673 4.438 -6.047 1.00 8.64 C
ATOM 996 CD1 TYR A 124 13.975 5.640 -6.682 1.00 8.64 C
ATOM 997 CD2 TYR A 124 14.309 4.151 -4.844 1.00 8.64 C
ATOM 998 CE1 TYR A 124 14.889 6.534 -6.133 1.00 8.64 C
ATOM 999 CE2 TYR A 124 15.225 5.037 -4.286 1.00 8.64 C
ATOM 1000 OH TYR A 124 16.413 7.105 -4.387 1.00 8.64 O
ATOM 1001 CZ TYR A 124 15.507 6.224 -4.936 1.00 8.64 C
ATOM 1002 N THR A 125 11.428 1.001 -8.096 1.00 6.72 N
ATOM 1003 CA THR A 125 10.313 0.078 -8.276 1.00 6.72 C
ATOM 1004 C THR A 125 10.789 -1.369 -8.188 1.00 6.72 C
ATOM 1005 CB THR A 125 9.609 0.308 -9.626 1.00 6.72 C
ATOM 1006 O THR A 125 10.169 -2.192 -7.510 1.00 6.72 O
ATOM 1007 CG2 THR A 125 8.382 -0.585 -9.767 1.00 6.72 C
ATOM 1008 OG1 THR A 125 9.202 1.679 -9.718 1.00 6.72 O
ATOM 1009 N ASN A 126 11.985 -1.576 -8.827 1.00 8.64 N
ATOM 1010 CA ASN A 126 12.563 -2.916 -8.803 1.00 8.64 C
ATOM 1011 C ASN A 126 13.002 -3.311 -7.396 1.00 8.64 C
ATOM 1012 CB ASN A 126 13.742 -3.009 -9.773 1.00 8.64 C
ATOM 1013 O ASN A 126 12.771 -4.442 -6.965 1.00 8.64 O
ATOM 1014 CG ASN A 126 13.310 -3.334 -11.189 1.00 8.64 C
ATOM 1015 ND2 ASN A 126 14.170 -3.035 -12.156 1.00 8.64 N
ATOM 1016 OD1 ASN A 126 12.211 -3.848 -11.413 1.00 8.64 O
ATOM 1017 N GLN A 127 13.590 -2.342 -6.627 1.00 8.64 N
ATOM 1018 CA GLN A 127 14.004 -2.576 -5.247 1.00 8.64 C
ATOM 1019 C GLN A 127 12.798 -2.827 -4.346 1.00 8.64 C
ATOM 1020 CB GLN A 127 14.814 -1.390 -4.721 1.00 8.64 C
ATOM 1021 O GLN A 127 12.824 -3.725 -3.501 1.00 8.64 O
ATOM 1022 CG GLN A 127 16.303 -1.478 -5.029 1.00 8.64 C
ATOM 1023 CD GLN A 127 17.083 -0.291 -4.496 1.00 8.64 C
ATOM 1024 NE2 GLN A 127 18.405 -0.421 -4.454 1.00 8.64 N
ATOM 1025 OE1 GLN A 127 16.503 0.734 -4.125 1.00 8.64 O
ATOM 1026 N TRP A 128 11.824 -2.167 -4.535 1.00 6.72 N
ATOM 1027 CA TRP A 128 10.602 -2.286 -3.746 1.00 6.72 C
ATOM 1028 C TRP A 128 9.926 -3.632 -3.989 1.00 6.72 C
ATOM 1029 CB TRP A 128 9.634 -1.147 -4.077 1.00 6.72 C
ATOM 1030 O TRP A 128 9.562 -4.331 -3.040 1.00 6.72 O
ATOM 1031 CG TRP A 128 8.375 -1.162 -3.264 1.00 6.72 C
ATOM 1032 CD1 TRP A 128 8.207 -0.675 -1.997 1.00 6.72 C
ATOM 1033 CD2 TRP A 128 7.108 -1.696 -3.661 1.00 6.72 C
ATOM 1034 CE2 TRP A 128 6.216 -1.497 -2.584 1.00 6.72 C
ATOM 1035 CE3 TRP A 128 6.641 -2.322 -4.824 1.00 6.72 C
ATOM 1036 NE1 TRP A 128 6.910 -0.874 -1.583 1.00 6.72 N
ATOM 1037 CH2 TRP A 128 4.449 -2.515 -3.786 1.00 6.72 C
ATOM 1038 CZ2 TRP A 128 4.880 -1.904 -2.637 1.00 6.72 C
ATOM 1039 CZ3 TRP A 128 5.311 -2.726 -4.874 1.00 6.72 C
ATOM 1040 N VAL A 129 9.837 -4.041 -5.286 1.00 6.72 N
ATOM 1041 CA VAL A 129 9.170 -5.280 -5.670 1.00 6.72 C
ATOM 1042 C VAL A 129 9.963 -6.477 -5.149 1.00 6.72 C
ATOM 1043 CB VAL A 129 8.999 -5.381 -7.203 1.00 6.72 C
ATOM 1044 O VAL A 129 9.389 -7.411 -4.585 1.00 6.72 O
ATOM 1045 CG1 VAL A 129 8.505 -6.771 -7.600 1.00 6.72 C
ATOM 1046 CG2 VAL A 129 8.036 -4.306 -7.703 1.00 6.72 C
ATOM 1047 N ASN A 130 11.351 -6.333 -5.277 1.00 8.64 N
ATOM 1048 CA ASN A 130 12.247 -7.407 -4.861 1.00 8.64 C
ATOM 1049 C ASN A 130 12.259 -7.571 -3.344 1.00 8.64 C
ATOM 1050 CB ASN A 130 13.664 -7.155 -5.379 1.00 8.64 C
ATOM 1051 O ASN A 130 12.263 -8.695 -2.837 1.00 8.64 O
ATOM 1052 CG ASN A 130 13.854 -7.617 -6.810 1.00 8.64 C
ATOM 1053 ND2 ASN A 130 14.863 -7.073 -7.481 1.00 8.64 N
ATOM 1054 OD1 ASN A 130 13.100 -8.457 -7.309 1.00 8.64 O
ATOM 1055 N GLU A 131 12.069 -6.443 -2.521 1.00 8.64 N
ATOM 1056 CA GLU A 131 12.094 -6.449 -1.061 1.00 8.64 C
ATOM 1057 C GLU A 131 10.759 -6.913 -0.488 1.00 8.64 C
ATOM 1058 CB GLU A 131 12.442 -5.058 -0.524 1.00 8.64 C
ATOM 1059 O GLU A 131 10.721 -7.591 0.541 1.00 8.64 O
ATOM 1060 CG GLU A 131 13.913 -4.694 -0.665 1.00 8.64 C
ATOM 1061 CD GLU A 131 14.234 -3.292 -0.171 1.00 8.64 C
ATOM 1062 OE1 GLU A 131 15.414 -2.879 -0.244 1.00 8.64 O
ATOM 1063 OE2 GLU A 131 13.299 -2.603 0.293 1.00 8.64 O
ATOM 1064 N ASN A 132 9.736 -6.720 -1.184 1.00 8.64 N
ATOM 1065 CA ASN A 132 8.429 -6.916 -0.566 1.00 8.64 C
ATOM 1066 C ASN A 132 7.786 -8.224 -1.016 1.00 8.64 C
ATOM 1067 CB ASN A 132 7.506 -5.736 -0.876 1.00 8.64 C
ATOM 1068 O ASN A 132 7.067 -8.865 -0.247 1.00 8.64 O
ATOM 1069 CG ASN A 132 7.833 -4.505 -0.054 1.00 8.64 C
ATOM 1070 ND2 ASN A 132 8.463 -3.521 -0.684 1.00 8.64 N
ATOM 1071 OD1 ASN A 132 7.524 -4.440 1.139 1.00 8.64 O
ATOM 1072 N ILE A 133 8.282 -8.675 -2.231 1.00 8.64 N
ATOM 1073 CA ILE A 133 7.755 -9.943 -2.723 1.00 8.64 C
ATOM 1074 C ILE A 133 8.504 -11.102 -2.068 1.00 8.64 C
ATOM 1075 CB ILE A 133 7.858 -10.039 -4.261 1.00 8.64 C
ATOM 1076 O ILE A 133 7.902 -12.121 -1.721 1.00 8.64 O
ATOM 1077 CG1 ILE A 133 6.915 -9.029 -4.924 1.00 8.64 C
ATOM 1078 CG2 ILE A 133 7.555 -11.464 -4.735 1.00 8.64 C
ATOM 1079 CD1 ILE A 133 7.015 -8.993 -6.443 1.00 8.64 C
ATOM 1080 N THR A 134 9.730 -10.791 -1.686 1.00 8.64 N
ATOM 1081 CA THR A 134 10.543 -11.821 -1.050 1.00 8.64 C
ATOM 1082 C THR A 134 10.104 -12.041 0.394 1.00 8.64 C
ATOM 1083 CB THR A 134 12.038 -11.453 -1.085 1.00 8.64 C
ATOM 1084 O THR A 134 10.048 -13.179 0.865 1.00 8.64 O
ATOM 1085 CG2 THR A 134 12.910 -12.668 -0.785 1.00 8.64 C
ATOM 1086 OG1 THR A 134 12.370 -10.951 -2.386 1.00 8.64 O
ATOM 1087 N LEU A 135 9.481 -11.013 1.084 1.00 8.64 N
ATOM 1088 CA LEU A 135 9.061 -11.103 2.479 1.00 8.64 C
ATOM 1089 C LEU A 135 7.653 -11.678 2.586 1.00 8.64 C
ATOM 1090 CB LEU A 135 9.114 -9.726 3.145 1.00 8.64 C
ATOM 1091 O LEU A 135 7.369 -12.474 3.484 1.00 8.64 O
ATOM 1092 CG LEU A 135 10.480 -9.278 3.668 1.00 8.64 C
ATOM 1093 CD1 LEU A 135 10.532 -7.758 3.780 1.00 8.64 C
ATOM 1094 CD2 LEU A 135 10.777 -9.929 5.014 1.00 8.64 C
ATOM 1095 N ALA A 136 6.896 -11.485 1.503 1.00 8.64 N
ATOM 1096 CA ALA A 136 5.482 -11.826 1.637 1.00 8.64 C
ATOM 1097 C ALA A 136 5.208 -13.240 1.133 1.00 8.64 C
ATOM 1098 CB ALA A 136 4.618 -10.818 0.882 1.00 8.64 C
ATOM 1099 O ALA A 136 4.289 -13.909 1.611 1.00 8.64 O
ATOM 1100 N ASN A 137 6.194 -13.758 0.415 1.00 8.64 N
ATOM 1101 CA ASN A 137 6.057 -15.090 -0.164 1.00 8.64 C
ATOM 1102 C ASN A 137 6.849 -16.128 0.626 1.00 8.64 C
ATOM 1103 CB ASN A 137 6.499 -15.087 -1.629 1.00 8.64 C
ATOM 1104 O ASN A 137 8.055 -15.975 0.826 1.00 8.64 O
ATOM 1105 CG ASN A 137 5.464 -14.473 -2.550 1.00 8.64 C
ATOM 1106 ND2 ASN A 137 5.908 -13.993 -3.705 1.00 8.64 N
ATOM 1107 OD1 ASN A 137 4.274 -14.431 -2.226 1.00 8.64 O
ATOM 1108 N GLY A 138 6.587 -16.377 1.995 1.00 8.64 N
ATOM 1109 CA GLY A 138 6.876 -17.550 2.803 1.00 8.64 C
ATOM 1110 C GLY A 138 7.966 -18.427 2.215 1.00 8.64 C
ATOM 1111 O GLY A 138 8.031 -19.623 2.504 1.00 8.64 O
ATOM 1112 N TYR A 139 9.137 -17.824 1.543 1.00 8.64 N
ATOM 1113 CA TYR A 139 10.214 -18.693 1.080 1.00 8.64 C
ATOM 1114 C TYR A 139 11.083 -19.153 2.245 1.00 8.64 C
ATOM 1115 CB TYR A 139 11.076 -17.973 0.039 1.00 8.64 C
ATOM 1116 O TYR A 139 11.385 -18.370 3.149 1.00 8.64 O
ATOM 1117 CG TYR A 139 10.546 -18.087 -1.370 1.00 8.64 C
ATOM 1118 CD1 TYR A 139 9.749 -17.085 -1.919 1.00 8.64 C
ATOM 1119 CD2 TYR A 139 10.841 -19.197 -2.155 1.00 8.64 C
ATOM 1120 CE1 TYR A 139 9.257 -17.187 -3.216 1.00 8.64 C
ATOM 1121 CE2 TYR A 139 10.355 -19.309 -3.454 1.00 8.64 C
ATOM 1122 OH TYR A 139 9.082 -18.406 -5.260 1.00 8.64 O
ATOM 1123 CZ TYR A 139 9.566 -18.300 -3.975 1.00 8.64 C
ATOM 1124 N ILE A 140 10.744 -20.317 2.913 1.00 8.64 N
ATOM 1125 CA ILE A 140 11.618 -21.208 3.668 1.00 8.64 C
ATOM 1126 C ILE A 140 13.062 -21.031 3.204 1.00 8.64 C
ATOM 1127 CB ILE A 140 11.185 -22.684 3.518 1.00 8.64 C
ATOM 1128 O ILE A 140 13.364 -21.194 2.020 1.00 8.64 O
ATOM 1129 CG1 ILE A 140 9.748 -22.872 4.019 1.00 8.64 C
ATOM 1130 CG2 ILE A 140 12.150 -23.609 4.265 1.00 8.64 C
ATOM 1131 CD1 ILE A 140 9.252 -24.310 3.951 1.00 8.64 C
ATOM 1132 N SER A 141 13.713 -20.010 3.556 1.00 8.64 N
ATOM 1133 CA SER A 141 15.171 -20.025 3.497 1.00 8.64 C
ATOM 1134 C SER A 141 15.734 -21.319 4.073 1.00 8.64 C
ATOM 1135 CB SER A 141 15.750 -18.827 4.252 1.00 8.64 C
ATOM 1136 O SER A 141 15.479 -21.652 5.233 1.00 8.64 O
ATOM 1137 OG SER A 141 17.145 -18.982 4.447 1.00 8.64 O
ATOM 1138 N ALA A 142 15.693 -22.473 3.364 1.00 8.64 N
ATOM 1139 CA ALA A 142 16.460 -23.706 3.208 1.00 8.64 C
ATOM 1140 C ALA A 142 17.958 -23.439 3.331 1.00 8.64 C
ATOM 1141 CB ALA A 142 16.148 -24.360 1.864 1.00 8.64 C
ATOM 1142 O ALA A 142 18.474 -22.483 2.749 1.00 8.64 O
ATOM 1143 N ASP A 143 18.576 -22.902 4.585 1.00 8.64 N
ATOM 1144 CA ASP A 143 19.977 -23.243 4.809 1.00 8.64 C
ATOM 1145 C ASP A 143 20.646 -22.233 5.738 1.00 8.64 C
ATOM 1146 CB ASP A 143 20.732 -23.315 3.480 1.00 8.64 C
ATOM 1147 O ASP A 143 20.988 -21.126 5.317 1.00 8.64 O
ATOM 1148 CG ASP A 143 21.865 -24.326 3.495 1.00 8.64 C
ATOM 1149 OD1 ASP A 143 22.444 -24.609 2.424 1.00 8.64 O
ATOM 1150 OD2 ASP A 143 22.180 -24.846 4.587 1.00 8.64 O
ATOM 1151 N SER A 144 20.228 -21.957 7.002 1.00 8.64 N
ATOM 1152 CA SER A 144 21.341 -21.510 7.832 1.00 8.64 C
ATOM 1153 C SER A 144 21.253 -22.095 9.238 1.00 8.64 C
ATOM 1154 CB SER A 144 21.373 -19.983 7.908 1.00 8.64 C
ATOM 1155 O SER A 144 21.817 -21.541 10.183 1.00 8.64 O
ATOM 1156 OG SER A 144 20.155 -19.479 8.427 1.00 8.64 O
ATOM 1157 N ARG A 145 20.767 -23.335 9.468 1.00 8.64 N
ATOM 1158 CA ARG A 145 20.907 -23.823 10.836 1.00 8.64 C
ATOM 1159 C ARG A 145 22.363 -24.145 11.156 1.00 8.64 C
ATOM 1160 CB ARG A 145 20.036 -25.062 11.058 1.00 8.64 C
ATOM 1161 O ARG A 145 23.035 -24.835 10.387 1.00 8.64 O
ATOM 1162 CG ARG A 145 18.542 -24.781 11.007 1.00 8.64 C
ATOM 1163 CD ARG A 145 17.724 -26.058 11.140 1.00 8.64 C
ATOM 1164 NE ARG A 145 17.859 -26.910 9.963 1.00 8.64 N
ATOM 1165 NH1 ARG A 145 16.657 -28.674 10.846 1.00 8.64 N
ATOM 1166 NH2 ARG A 145 17.532 -28.821 8.732 1.00 8.64 N
ATOM 1167 CZ ARG A 145 17.349 -28.133 9.850 1.00 8.64 C
ATOM 1168 N THR A 146 23.240 -23.194 11.377 1.00 8.64 N
ATOM 1169 CA THR A 146 24.353 -23.445 12.287 1.00 8.64 C
ATOM 1170 C THR A 146 23.848 -23.974 13.626 1.00 8.64 C
ATOM 1171 CB THR A 146 25.186 -22.170 12.516 1.00 8.64 C
ATOM 1172 O THR A 146 22.915 -23.417 14.208 1.00 8.64 O
ATOM 1173 CG2 THR A 146 26.113 -21.899 11.336 1.00 8.64 C
ATOM 1174 OG1 THR A 146 24.303 -21.054 12.683 1.00 8.64 O
ATOM 1175 N VAL A 147 23.601 -25.297 13.669 1.00 8.64 N
ATOM 1176 CA VAL A 147 23.604 -26.015 14.940 1.00 8.64 C
ATOM 1177 C VAL A 147 25.042 -26.295 15.372 1.00 8.64 C
ATOM 1178 CB VAL A 147 22.809 -27.337 14.846 1.00 8.64 C
ATOM 1179 O VAL A 147 25.856 -26.768 14.575 1.00 8.64 O
ATOM 1180 CG1 VAL A 147 22.708 -28.004 16.217 1.00 8.64 C
ATOM 1181 CG2 VAL A 147 21.418 -27.082 14.269 1.00 8.64 C
ATOM 1182 N ASP A 148 25.801 -25.404 15.970 1.00 8.64 N
ATOM 1183 CA ASP A 148 26.582 -25.450 17.202 1.00 8.64 C
ATOM 1184 C ASP A 148 27.024 -24.051 17.625 1.00 8.64 C
ATOM 1185 CB ASP A 148 27.802 -26.358 17.031 1.00 8.64 C
ATOM 1186 O ASP A 148 27.467 -23.256 16.793 1.00 8.64 O
ATOM 1187 CG ASP A 148 27.486 -27.826 17.259 1.00 8.64 C
ATOM 1188 OD1 ASP A 148 28.258 -28.694 16.799 1.00 8.64 O
ATOM 1189 OD2 ASP A 148 26.454 -28.116 17.901 1.00 8.64 O
TER 1190 ASP A 148
ENDMDL
END
alphafold/relax/utils.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Utils for minimization."""
import io
from alphafold.common import residue_constants
from Bio import PDB
import numpy as np
def overwrite_b_factors(pdb_str: str, bfactors: np.ndarray) -> str:
"""Overwrites the B-factors in pdb_str with contents of bfactors array.
Args:
pdb_str: An input PDB string.
bfactors: A numpy array with shape [1, n_residues, 37]. We assume that the
B-factors are per residue; i.e. that the nonzero entries are identical in
[0, i, :].
Returns:
A new PDB string with the B-factors replaced.
"""
if bfactors.shape[-1] != residue_constants.atom_type_num:
raise ValueError(
f'Invalid final dimension size for bfactors: {bfactors.shape[-1]}.')
parser = PDB.PDBParser(QUIET=True)
handle = io.StringIO(pdb_str)
structure = parser.get_structure('', handle)
curr_resid = ('', '', '')
idx = -1
for atom in structure.get_atoms():
atom_resid = atom.parent.get_id()
if atom_resid != curr_resid:
idx += 1
if idx >= bfactors.shape[0]:
raise ValueError('Index into bfactors exceeds number of residues. '
'B-factors shape: {shape}, idx: {idx}.')
curr_resid = atom_resid
atom.bfactor = bfactors[idx, residue_constants.atom_order['CA']]
new_pdb = io.StringIO()
pdb_io = PDB.PDBIO()
pdb_io.set_structure(structure)
pdb_io.save(new_pdb)
return new_pdb.getvalue()
def assert_equal_nonterminal_atom_types(
atom_mask: np.ndarray, ref_atom_mask: np.ndarray):
"""Checks that pre- and post-minimized proteins have same atom set."""
# Ignore any terminal OXT atoms which may have been added by minimization.
oxt = residue_constants.atom_order['OXT']
no_oxt_mask = np.ones(shape=atom_mask.shape, dtype=bool)
no_oxt_mask[..., oxt] = False
np.testing.assert_almost_equal(ref_atom_mask[no_oxt_mask],
atom_mask[no_oxt_mask])
alphafold/relax/utils_test.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for utils."""
import os
from absl.testing import absltest
from alphafold.common import protein
from alphafold.relax import utils
import numpy as np
# Internal import (7716).
class UtilsTest(absltest.TestCase):
def test_overwrite_b_factors(self):
testdir = os.path.join(
absltest.get_default_test_srcdir(),
'alphafold/relax/testdata/'
'multiple_disulfides_target.pdb')
with open(testdir) as f:
test_pdb = f.read()
n_residues = 191
bfactors = np.stack([np.arange(0, n_residues)] * 37, axis=-1)
output_pdb = utils.overwrite_b_factors(test_pdb, bfactors)
# Check that the atom lines are unchanged apart from the B-factors.
atom_lines_original = [l for l in test_pdb.split('\n') if l[:4] == ('ATOM')]
atom_lines_new = [l for l in output_pdb.split('\n') if l[:4] == ('ATOM')]
for line_original, line_new in zip(atom_lines_original, atom_lines_new):
self.assertEqual(line_original[:60].strip(), line_new[:60].strip())
self.assertEqual(line_original[66:].strip(), line_new[66:].strip())
# Check B-factors are correctly set for all atoms present.
as_protein = protein.from_pdb_string(output_pdb)
np.testing.assert_almost_equal(
np.where(as_protein.atom_mask > 0, as_protein.b_factors, 0),
np.where(as_protein.atom_mask > 0, bfactors, 0))
if __name__ == '__main__':
absltest.main()
alphafold/version.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Single source of truth for the AlphaFold version."""
__version__ = '2.3.2'
docker/Dockerfile 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
ARG CUDA=12.2.2
FROM nvidia/cuda:${CUDA}-cudnn8-runtime-ubuntu20.04
# FROM directive resets ARGS, so we specify again (the value is retained if
# previously set).
ARG CUDA
# Use bash to support string substitution.
SHELL ["/bin/bash", "-o", "pipefail", "-c"]
RUN apt-get update \
&& DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y \
build-essential \
cmake \
cuda-command-line-tools-$(cut -f1,2 -d- <<< ${CUDA//./-}) \
git \
hmmer \
kalign \
tzdata \
wget \
&& rm -rf /var/lib/apt/lists/* \
&& apt-get autoremove -y \
&& apt-get clean
# Compile HHsuite from source.
RUN git clone --branch v3.3.0 https://github.com/soedinglab/hh-suite.git /tmp/hh-suite \
&& mkdir /tmp/hh-suite/build \
&& pushd /tmp/hh-suite/build \
&& cmake -DCMAKE_INSTALL_PREFIX=/opt/hhsuite .. \
&& make -j 4 && make install \
&& ln -s /opt/hhsuite/bin/* /usr/bin \
&& popd \
&& rm -rf /tmp/hh-suite
# Install Miniconda package manager.
RUN wget -q -P /tmp \
https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh \
&& bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda \
&& rm /tmp/Miniconda3-latest-Linux-x86_64.sh
# Install conda packages.
ENV PATH="/opt/conda/bin:$PATH"
ENV LD_LIBRARY_PATH="/opt/conda/lib:$LD_LIBRARY_PATH"
RUN conda install -qy conda==24.1.2 pip python=3.11 \
&& conda install -y -c nvidia cuda=${CUDA_VERSION} \
&& conda install -y -c conda-forge openmm=8.0.0 pdbfixer \
&& conda clean --all --force-pkgs-dirs --yes
COPY . /app/alphafold
RUN wget -q -P /app/alphafold/alphafold/common/ \
https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt
# Install pip packages.
RUN pip3 install --upgrade pip --no-cache-dir \
&& pip3 install -r /app/alphafold/requirements.txt --no-cache-dir \
&& pip3 install --upgrade --no-cache-dir \
jax==0.4.26 \
jaxlib==0.4.26+cuda12.cudnn89 \
-f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
# Add SETUID bit to the ldconfig binary so that non-root users can run it.
RUN chmod u+s /sbin/ldconfig.real
# Currently needed to avoid undefined_symbol error.
RUN ln -sf /usr/lib/x86_64-linux-gnu/libffi.so.7 /opt/conda/lib/libffi.so.7
# We need to run `ldconfig` first to ensure GPUs are visible, due to some quirk
# with Debian. See https://github.com/NVIDIA/nvidia-docker/issues/1399 for
# details.
# ENTRYPOINT does not support easily running multiple commands, so instead we
# write a shell script to wrap them up.
WORKDIR /app/alphafold
RUN echo $'#!/bin/bash\n\
ldconfig\n\
python /app/alphafold/run_alphafold.py "$@"' > /app/run_alphafold.sh \
&& chmod +x /app/run_alphafold.sh
ENTRYPOINT ["/app/run_alphafold.sh"]
docker/requirements.txt 0 → 100644
View file @ eb93322b
# Dependencies necessary to execute run_docker.py
absl-py==1.0.0
docker==5.0.0
docker/run_docker.py 0 → 100644
View file @ eb93322b
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Docker launch script for Alphafold docker image."""
import os
import pathlib
import signal
from typing import Tuple
from absl import app
from absl import flags
from absl import logging
import docker
from docker import types
flags.DEFINE_bool(
'use_gpu', True, 'Enable NVIDIA runtime to run with GPUs.')
flags.DEFINE_enum('models_to_relax', 'best', ['best', 'all', 'none'],
'The models to run the final relaxation step on. '
'If `all`, all models are relaxed, which may be time '
'consuming. If `best`, only the most confident model is '
'relaxed. If `none`, relaxation is not run. Turning off '
'relaxation might result in predictions with '
'distracting stereochemical violations but might help '
'in case you are having issues with the relaxation '
'stage.')
flags.DEFINE_bool(
'enable_gpu_relax', True, 'Run relax on GPU if GPU is enabled.')
flags.DEFINE_string(
'gpu_devices', 'all',
'Comma separated list of devices to pass to NVIDIA_VISIBLE_DEVICES.')
flags.DEFINE_list(
'fasta_paths', None, 'Paths to FASTA files, each containing a prediction '
'target that will be folded one after another. If a FASTA file contains '
'multiple sequences, then it will be folded as a multimer. Paths should be '
'separated by commas. All FASTA paths must have a unique basename as the '
'basename is used to name the output directories for each prediction.')
flags.DEFINE_string(
'output_dir', '/tmp/alphafold',
'Path to a directory that will store the results.')
flags.DEFINE_string(
'data_dir', None,
'Path to directory with supporting data: AlphaFold parameters and genetic '
'and template databases. Set to the target of download_all_databases.sh.')
flags.DEFINE_string(
'docker_image_name', 'alphafold', 'Name of the AlphaFold Docker image.')
flags.DEFINE_string(
'max_template_date', None,
'Maximum template release date to consider (ISO-8601 format: YYYY-MM-DD). '
'Important if folding historical test sets.')
flags.DEFINE_enum(
'db_preset', 'full_dbs', ['full_dbs', 'reduced_dbs'],
'Choose preset MSA database configuration - smaller genetic database '
'config (reduced_dbs) or full genetic database config (full_dbs)')
flags.DEFINE_enum(
'model_preset', 'monomer',
['monomer', 'monomer_casp14', 'monomer_ptm', 'multimer'],
'Choose preset model configuration - the monomer model, the monomer model '
'with extra ensembling, monomer model with pTM head, or multimer model')
flags.DEFINE_integer('num_multimer_predictions_per_model', 5, 'How many '
'predictions (each with a different random seed) will be '
'generated per model. E.g. if this is 2 and there are 5 '
'models then there will be 10 predictions per input. '
'Note: this FLAG only applies if model_preset=multimer')
flags.DEFINE_boolean(
'benchmark', False,
'Run multiple JAX model evaluations to obtain a timing that excludes the '
'compilation time, which should be more indicative of the time required '
'for inferencing many proteins.')
flags.DEFINE_boolean(
'use_precomputed_msas', False,
'Whether to read MSAs that have been written to disk instead of running '
'the MSA tools. The MSA files are looked up in the output directory, so it '
'must stay the same between multiple runs that are to reuse the MSAs. '
'WARNING: This will not check if the sequence, database or configuration '
'have changed.')
flags.DEFINE_string(
'docker_user', f'{os.geteuid()}:{os.getegid()}',
'UID:GID with which to run the Docker container. The output directories '
'will be owned by this user:group. By default, this is the current user. '
'Valid options are: uid or uid:gid, non-numeric values are not recognised '
'by Docker unless that user has been created within the container.')
FLAGS = flags.FLAGS
_ROOT_MOUNT_DIRECTORY = '/mnt/'
def _create_mount(mount_name: str, path: str) -> Tuple[types.Mount, str]:
"""Create a mount point for each file and directory used by the model."""
path = pathlib.Path(path).absolute()
target_path = pathlib.Path(_ROOT_MOUNT_DIRECTORY, mount_name)
if path.is_dir():
source_path = path
mounted_path = target_path
else:
source_path = path.parent
mounted_path = pathlib.Path(target_path, path.name)
if not source_path.exists():
raise ValueError(f'Failed to find source directory "{source_path}" to '
'mount in Docker container.')
logging.info('Mounting %s -> %s', source_path, target_path)
mount = types.Mount(target=str(target_path), source=str(source_path),
type='bind', read_only=True)
return mount, str(mounted_path)
def main(argv):
if len(argv) > 1:
raise app.UsageError('Too many command-line arguments.')
# You can individually override the following paths if you have placed the
# data in locations other than the FLAGS.data_dir.
# Path to the Uniref90 database for use by JackHMMER.
uniref90_database_path = os.path.join(
FLAGS.data_dir, 'uniref90', 'uniref90.fasta')
# Path to the Uniprot database for use by JackHMMER.
uniprot_database_path = os.path.join(
FLAGS.data_dir, 'uniprot', 'uniprot.fasta')
# Path to the MGnify database for use by JackHMMER.
mgnify_database_path = os.path.join(
FLAGS.data_dir, 'mgnify', 'mgy_clusters_2022_05.fa')
# Path to the BFD database for use by HHblits.
bfd_database_path = os.path.join(
FLAGS.data_dir, 'bfd',
'bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt')
# Path to the Small BFD database for use by JackHMMER.
small_bfd_database_path = os.path.join(
FLAGS.data_dir, 'small_bfd', 'bfd-first_non_consensus_sequences.fasta')
# Path to the Uniref30 database for use by HHblits.
uniref30_database_path = os.path.join(
FLAGS.data_dir, 'uniref30', 'UniRef30_2021_03')
# Path to the PDB70 database for use by HHsearch.
pdb70_database_path = os.path.join(FLAGS.data_dir, 'pdb70', 'pdb70')
# Path to the PDB seqres database for use by hmmsearch.
pdb_seqres_database_path = os.path.join(
FLAGS.data_dir, 'pdb_seqres', 'pdb_seqres.txt')
# Path to a directory with template mmCIF structures, each named <pdb_id>.cif.
template_mmcif_dir = os.path.join(FLAGS.data_dir, 'pdb_mmcif', 'mmcif_files')
# Path to a file mapping obsolete PDB IDs to their replacements.
obsolete_pdbs_path = os.path.join(FLAGS.data_dir, 'pdb_mmcif', 'obsolete.dat')
alphafold_path = pathlib.Path(__file__).parent.parent
data_dir_path = pathlib.Path(FLAGS.data_dir)
if alphafold_path == data_dir_path or alphafold_path in data_dir_path.parents:
raise app.UsageError(
f'The download directory {FLAGS.data_dir} should not be a subdirectory '
f'in the AlphaFold repository directory. If it is, the Docker build is '
f'slow since the large databases are copied during the image creation.')
mounts = []
command_args = []
# Mount each fasta path as a unique target directory.
target_fasta_paths = []
for i, fasta_path in enumerate(FLAGS.fasta_paths):
mount, target_path = _create_mount(f'fasta_path_{i}', fasta_path)
mounts.append(mount)
target_fasta_paths.append(target_path)
command_args.append(f'--fasta_paths={",".join(target_fasta_paths)}')
database_paths = [
('uniref90_database_path', uniref90_database_path),
('mgnify_database_path', mgnify_database_path),
('data_dir', FLAGS.data_dir),
('template_mmcif_dir', template_mmcif_dir),
('obsolete_pdbs_path', obsolete_pdbs_path),
]
if FLAGS.model_preset == 'multimer':
database_paths.append(('uniprot_database_path', uniprot_database_path))
database_paths.append(('pdb_seqres_database_path',
pdb_seqres_database_path))
else:
database_paths.append(('pdb70_database_path', pdb70_database_path))
if FLAGS.db_preset == 'reduced_dbs':
database_paths.append(('small_bfd_database_path', small_bfd_database_path))
else:
database_paths.extend([
('uniref30_database_path', uniref30_database_path),
('bfd_database_path', bfd_database_path),
])
for name, path in database_paths:
if path:
mount, target_path = _create_mount(name, path)
mounts.append(mount)
command_args.append(f'--{name}={target_path}')
output_target_path = os.path.join(_ROOT_MOUNT_DIRECTORY, 'output')
mounts.append(types.Mount(output_target_path, FLAGS.output_dir, type='bind'))
use_gpu_relax = FLAGS.enable_gpu_relax and FLAGS.use_gpu
command_args.extend([
f'--output_dir={output_target_path}',
f'--max_template_date={FLAGS.max_template_date}',
f'--db_preset={FLAGS.db_preset}',
f'--model_preset={FLAGS.model_preset}',
f'--benchmark={FLAGS.benchmark}',
f'--use_precomputed_msas={FLAGS.use_precomputed_msas}',
f'--num_multimer_predictions_per_model={FLAGS.num_multimer_predictions_per_model}',
f'--models_to_relax={FLAGS.models_to_relax}',
f'--use_gpu_relax={use_gpu_relax}',
'--logtostderr',
])
client = docker.from_env()
device_requests = [
docker.types.DeviceRequest(driver='nvidia', capabilities=[['gpu']])
] if FLAGS.use_gpu else None
container = client.containers.run(
image=FLAGS.docker_image_name,
command=command_args,
device_requests=device_requests,
remove=True,
detach=True,
mounts=mounts,
user=FLAGS.docker_user,
environment={
'NVIDIA_VISIBLE_DEVICES': FLAGS.gpu_devices,
# The following flags allow us to make predictions on proteins that
# would typically be too long to fit into GPU memory.
'TF_FORCE_UNIFIED_MEMORY': '1',
'XLA_PYTHON_CLIENT_MEM_FRACTION': '4.0',
})
# Add signal handler to ensure CTRL+C also stops the running container.
signal.signal(signal.SIGINT,
lambda unused_sig, unused_frame: container.kill())
for line in container.logs(stream=True):
logging.info(line.strip().decode('utf-8'))
if __name__ == '__main__':
flags.mark_flags_as_required([
'data_dir',
'fasta_paths',
'max_template_date',
])
app.run(main)
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