├── tests ├── __init__.py ├── test_version.py ├── test_system.py ├── test_state.py ├── test_topology.py └── 1aki.cif ├── example.mp4 ├── .gitignore ├── pyproject.toml ├── LICENSE ├── README.md ├── molmarbles └── __init__.py └── logo.svg /tests/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /example.mp4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/biotite-dev/molmarbles/HEAD/example.mp4 -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | # Ignore the distribution directories 2 | dist/ 3 | build/ 4 | doc/_build/ 5 | *.egg-info/ 6 | 7 | # Ignore folder created by pytest 8 | .pytest_cache 9 | .eggs 10 | .cache 11 | 12 | # Ignore all compiled python files (e.g. from running the unit tests) 13 | *.pyc 14 | *.pyo 15 | *.py{} 16 | *.py-e 17 | 18 | # Ignore potential directory created during install 19 | biotite.egg-info 20 | 21 | # Ignore IntelliJ IDEA directory and project files 22 | .idea 23 | *.iml 24 | 25 | # Ignore Eclipse project files 26 | .project 27 | .pydevproject 28 | 29 | # Ignore Visual studio code project files 30 | *.code-workspace 31 | .vscode/* 32 | 33 | # Ignore fuse_hidden files on Linux systems 34 | *.fuse_hidden* 35 | -------------------------------------------------------------------------------- /tests/test_version.py: -------------------------------------------------------------------------------- 1 | import re 2 | from os.path import join, dirname, realpath 3 | from molmarbles import __version__ 4 | 5 | 6 | def test_version(): 7 | pyproject_file_path = join( 8 | dirname(dirname(realpath(__file__))), 9 | "pyproject.toml" 10 | ) 11 | with open(pyproject_file_path) as file: 12 | lines = file.read().splitlines() 13 | 14 | ref_version = None 15 | for line in lines: 16 | if line.lstrip().startswith("version"): 17 | version_match = re.search('".*"', line) 18 | if version_match: 19 | # Remove quotes 20 | ref_version = version_match.group(0)[1 : -1] 21 | if ref_version is None: 22 | raise ValueError("No version is specified in 'pyproject.toml'") 23 | 24 | assert __version__ == ref_version 25 | -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- 1 | [tool.poetry] 2 | name = "molmarbles" 3 | version = "0.1.0" 4 | description = "A bridge between Biotite and OpenMM" 5 | readme = "README.md" 6 | license = "BSD-3-Clause" 7 | authors = ["Patrick Kunzmann "] 8 | homepage = "https://github.com/biotite-dev/molmarbles" 9 | repository = "https://github.com/biotite-dev/molmarbles" 10 | keywords = [ 11 | "Bioinformatics", 12 | "Structural biology", 13 | "MD simulation" 14 | ] 15 | classifiers = [ 16 | "Development Status :: 2 - Pre-Alpha", 17 | "Intended Audience :: Science/Research", 18 | "License :: OSI Approved :: BSD License", 19 | "Natural Language :: English", 20 | "Operating System :: POSIX :: Linux", 21 | "Operating System :: MacOS", 22 | "Operating System :: Microsoft :: Windows", 23 | "Programming Language :: Python :: 3", 24 | "Topic :: Scientific/Engineering :: Bio-Informatics", 25 | ] 26 | 27 | [tool.poetry.dependencies] 28 | python = "^3.9" 29 | biotite = ">=0.36" 30 | # OpenMM is currently not distributed via PyPI 31 | #openmm = "^8.0.0" 32 | 33 | 34 | [build-system] 35 | requires = ["poetry_core>=1.5.0"] 36 | build-backend = "poetry.core.masonry.api" 37 | -------------------------------------------------------------------------------- /tests/test_system.py: -------------------------------------------------------------------------------- 1 | from os.path import join, dirname, realpath 2 | import pytest 3 | import numpy as np 4 | import biotite.structure as struc 5 | import biotite.structure.info as info 6 | import biotite.structure.io.pdbx as pdbx 7 | import openmm.app as app 8 | import molmarbles 9 | 10 | 11 | TEST_FILE = join(dirname(realpath(__file__)), "1aki.cif") 12 | 13 | 14 | def test_system_consistency(): 15 | """ 16 | Test whether an :class:`System` converted from a 17 | :class:`AtomArray` equal to a :class:`System` 18 | directly read via OpenMM. 19 | Forces and constraints are not tested, as they are not set by 20 | :func:`to_system()`. 21 | """ 22 | topology = app.PDBxFile(TEST_FILE).topology 23 | force_field = app.ForceField('amber14-all.xml') 24 | ref_system = force_field.createSystem(topology) 25 | 26 | atoms = pdbx.get_structure( 27 | pdbx.PDBxFile.read(TEST_FILE), model=1 28 | ) 29 | test_system = molmarbles.to_system(atoms) 30 | 31 | assert test_system.getNumParticles() == ref_system.getNumParticles() 32 | test_masses = [ 33 | test_system.getParticleMass(i) 34 | for i in range(test_system.getNumParticles()) 35 | ] 36 | ref_masses = [ 37 | ref_system.getParticleMass(i) 38 | for i in range(ref_system.getNumParticles()) 39 | ] 40 | assert test_masses == ref_masses 41 | assert test_system.getDefaultPeriodicBoxVectors() \ 42 | == ref_system.getDefaultPeriodicBoxVectors() -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | BSD 3-Clause License 2 | 3 | Copyright (c) 2023, the Biotite developers. 4 | 5 | Redistribution and use in source and binary forms, with or without 6 | modification, are permitted provided that the following conditions are met: 7 | 8 | 1. Redistributions of source code must retain the above copyright notice, this 9 | list of conditions and the following disclaimer. 10 | 11 | 2. Redistributions in binary form must reproduce the above copyright notice, 12 | this list of conditions and the following disclaimer in the documentation 13 | and/or other materials provided with the distribution. 14 | 15 | 3. Neither the name of the copyright holder nor the names of its contributors 16 | may be used to endorse or promote products derived from this software without 17 | specific prior written permission. 18 | 19 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS” AND 20 | ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED 21 | WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE 22 | DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE 23 | FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 24 | DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 25 | SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 26 | CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 27 | OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 28 | OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -------------------------------------------------------------------------------- /tests/test_state.py: -------------------------------------------------------------------------------- 1 | from os.path import join, dirname, realpath 2 | import pytest 3 | import numpy as np 4 | import biotite.structure as struc 5 | import biotite.structure.info as info 6 | import biotite.structure.io.pdbx as pdbx 7 | import openmm 8 | import openmm.unit as unit 9 | import openmm.app as app 10 | import molmarbles 11 | 12 | 13 | TEST_FILE = join(dirname(realpath(__file__)), "1aki.cif") 14 | 15 | 16 | @pytest.mark.parametrize("multi_state", [False, True]) 17 | def test_state_conversion(multi_state): 18 | """ 19 | Test whether the :class:`AtomArray` obtained from a :class:`State` 20 | matches the original template atom array with newly generated 21 | positions. 22 | """ 23 | template = pdbx.get_structure( 24 | pdbx.PDBxFile.read(TEST_FILE), model=1 25 | ) 26 | system = molmarbles.to_system(template) 27 | # Create an arbitrary integrator 28 | integrator = openmm.VerletIntegrator(1) 29 | context = openmm.Context(system, integrator) 30 | 31 | # Generate arbitrary coordinates and box vectors 32 | coord = np.arange(template.array_length() * 3).reshape(-1, 3) 33 | box = np.array([ 34 | [4, 0, 0], 35 | [2, 2, 0], 36 | [1, 1, 1], 37 | ]) 38 | context.setPositions(coord * unit.angstrom) 39 | context.setPeriodicBoxVectors(*(box * unit.angstrom)) 40 | 41 | if multi_state: 42 | ref_atoms = struc.from_template( 43 | template, 44 | np.stack([coord] * 2), 45 | np.stack([box] * 2) 46 | ) 47 | else: 48 | ref_atoms = template.copy() 49 | ref_atoms.coord = coord 50 | ref_atoms.box = box 51 | 52 | if multi_state: 53 | states = [context.getState(getPositions=True) for _ in range(2)] 54 | test_atoms = molmarbles.from_states(template, states) 55 | else: 56 | state = context.getState(getPositions=True) 57 | test_atoms = molmarbles.from_state(template, state) 58 | 59 | assert np.allclose(test_atoms.coord, ref_atoms.coord) 60 | assert np.allclose(test_atoms.box, ref_atoms.box) -------------------------------------------------------------------------------- /tests/test_topology.py: -------------------------------------------------------------------------------- 1 | from os.path import join, dirname, realpath 2 | import pytest 3 | import numpy as np 4 | import biotite.structure as struc 5 | import biotite.structure.io.pdbx as pdbx 6 | import openmm.app as app 7 | import molmarbles 8 | 9 | 10 | TEST_FILE = join(dirname(realpath(__file__)), "1aki.cif") 11 | 12 | 13 | @pytest.mark.parametrize("include_box", [False, True]) 14 | def test_topology_conversion(include_box): 15 | """ 16 | Converting an :class:`AtomArray` into a :class:`Topology` and back 17 | again should not change the :class:`AtomArray`. 18 | """ 19 | ref_atoms = pdbx.get_structure(pdbx.PDBxFile.read(TEST_FILE), model=1) 20 | ref_atoms.bonds = struc.connect_via_residue_names(ref_atoms) 21 | if not include_box: 22 | ref_atoms.box = None 23 | 24 | topology = molmarbles.to_topology(ref_atoms) 25 | test_atoms = molmarbles.from_topology(topology) 26 | 27 | # The Topology cannot properly handle the aromatic bond types of Biotite 28 | ref_atoms.bonds.remove_aromaticity() 29 | _assert_equal_atom_arrays(test_atoms, ref_atoms) 30 | 31 | 32 | def test_topology_consistency(): 33 | """ 34 | Test whether an :class:`AtomArray` converted from a 35 | :class:`Topology` read via OpenMM is equal to :class:`AtomArray` 36 | directly read via Biotite. 37 | """ 38 | ref_atoms = pdbx.get_structure( 39 | pdbx.PDBxFile.read(TEST_FILE), model=1, extra_fields=["label_asym_id"] 40 | ) 41 | # OpenMM uses author fields, except for the chain ID, 42 | # where it uses the label field 43 | ref_atoms.chain_id = ref_atoms.label_asym_id 44 | ref_atoms.del_annotation("label_asym_id") 45 | ref_atoms.bonds = struc.connect_via_residue_names(ref_atoms) 46 | 47 | topology = app.PDBxFile(TEST_FILE).topology 48 | test_atoms = molmarbles.from_topology(topology) 49 | 50 | # OpenMM does not parse the bond type from CIF files 51 | ref_atoms.bonds.remove_bond_order() 52 | # Biotite does not parse disulfide bridges 53 | # -> Remove them from the bonds parsed by OpenMM 54 | for i, j, _ in test_atoms.bonds.as_array(): 55 | if test_atoms.element[i] == "S" and test_atoms.element[j] == "S": 56 | test_atoms.bonds.remove_bond(i, j) 57 | 58 | _assert_equal_atom_arrays(test_atoms, ref_atoms) 59 | 60 | 61 | def _assert_equal_atom_arrays(test_atoms, ref_atoms): 62 | for category in ref_atoms.get_annotation_categories(): 63 | assert np.array_equal( 64 | test_atoms.get_annotation(category), 65 | ref_atoms.get_annotation(category) 66 | ) 67 | 68 | if ref_atoms.box is not None: 69 | assert np.allclose(test_atoms.box, ref_atoms.box) 70 | else: 71 | assert test_atoms.box is None 72 | 73 | # Do not compare array from 'BondList.as_array()', 74 | # as the comparison would not allow different order of bonds 75 | assert test_atoms.bonds == ref_atoms.bonds -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | **The content of this package has been integrated into `biotite.interface.openmm`** 2 | 3 | # Molmarbles 4 | 5 | 6 | ![Molmarbles](https://raw.githubusercontent.com/biotite-dev/molmarbles/master/logo.svg) 7 | 8 | This small package allows conversion between structures objects from 9 | [Biotite](https://www.biotite-python.org/) 10 | (`AtomArray` and `AtomArrayStack`) and `System`, `Topology`, 11 | `Context` or `State` objects from [OpenMM](https://openmm.org/). 12 | This allows for data preparation, MD simulation and trajectory analysis from 13 | the same script without intermediate files. 14 | 15 | > **Note** 16 | > The development of this package is work in progress. 17 | > The API will probably change in the future. 18 | 19 | 20 | ## Installation 21 | 22 | *Molmarbles* can be installed via *pip*, either from PyPI... 23 | 24 | ```shell 25 | $ pip install molmarbles 26 | ``` 27 | 28 | or a local repository clone. 29 | 30 | ```shell 31 | $ pip install . 32 | ``` 33 | 34 | Note that *OpenMM* must also be installed for *Molmarbles* to work. 35 | *OpenMM* is not distributed via *PyPI* and must installed via *Conda*. 36 | 37 | ```shell 38 | $ conda install -c conda-forge openmm 39 | ``` 40 | 41 | 42 | ## Usage 43 | 44 | `AtomArray` and `AtomArrayStack` objects can be converted to the respective 45 | *OpenMM* objects with 46 | 47 | - `to_system()` 48 | - `to_topology()` 49 | 50 | and vice versa with 51 | 52 | - `from_topology()` 53 | - `from_context()` 54 | - `from_states()` 55 | - `from_state()` 56 | 57 | Detailed description of parameters and return values is provided by the 58 | respective 59 | [docstring](https://github.com/biotite-dev/molmarbles/blob/master/molmarbles/__init__.py). 60 | 61 | 62 | ## Example 63 | 64 | A short MD simulation of lysozyme 65 | 66 | ```python 67 | import os 68 | from os.path import isdir, join 69 | import numpy as np 70 | import matplotlib.pyplot as plt 71 | import biotite.database.rcsb as rcsb 72 | import biotite.structure as struc 73 | import biotite.structure.io.mmtf as mmtf 74 | import molmarbles 75 | import openmm 76 | import openmm.app as app 77 | from openmm.unit import nanometer, angstrom, kelvin, picosecond 78 | 79 | 80 | BUFFER = 10 81 | TIME_STEP = 0.004 82 | FRAME_STEP = 0.1 83 | N_FRAMES = 100 84 | 85 | 86 | molecule = mmtf.get_structure( 87 | mmtf.MMTFFile.read(rcsb.fetch("1aki", "mmtf")), 88 | model=1, 89 | include_bonds=True 90 | ) 91 | # Remove solvent, as proper solvent addition is handled by OpenMM 92 | molecule = molecule[struc.filter_amino_acids(molecule)] 93 | # Create a box with some buffer around the protein 94 | # This box represents the 95 | box_dim = np.max(molecule.coord, axis=0) - np.min(molecule.coord, axis=0) 96 | molecule.box = np.diag(box_dim + BUFFER) 97 | 98 | # Create an OpenMM Topology from the AtomArray 99 | topology = molmarbles.to_topology(molecule) 100 | 101 | 102 | force_field = openmm.app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml') 103 | # Add hydrogen atoms and water 104 | modeller = app.Modeller(topology, molecule.coord * angstrom) 105 | modeller.addHydrogens(force_field) 106 | modeller.addSolvent(force_field) 107 | topology = modeller.topology 108 | 109 | system = force_field.createSystem( 110 | topology, nonbondedMethod=app.PME, 111 | nonbondedCutoff=1*nanometer, constraints=app.HBonds 112 | ) 113 | integrator = openmm.LangevinMiddleIntegrator(300*kelvin, 1/picosecond, TIME_STEP*picosecond) 114 | simulation = app.Simulation(topology, system, integrator) 115 | simulation.context.setPositions(modeller.positions) 116 | simulation.minimizeEnergy() 117 | 118 | # Run simulation and record the current state (the coordinates) 119 | # every FRAME_STEP picoseconds 120 | states = [] 121 | states.append(simulation.context.getState(getPositions=True)) 122 | for i in range(N_FRAMES): 123 | simulation.step(FRAME_STEP // TIME_STEP) 124 | states.append(simulation.context.getState(getPositions=True)) 125 | 126 | 127 | # Transfer the trajectory back to Biotite 128 | # The topology was changed in the process of adding hydrogen and solvent 129 | # -> Update the structure 130 | template = molmarbles.from_topology(topology) 131 | trajectory = molmarbles.from_states(template, states) 132 | # Center protein in box 133 | trajectory.coord -= struc.centroid( 134 | trajectory.coord[:, struc.filter_amino_acids(trajectory)] 135 | )[:, np.newaxis, :] 136 | trajectory.coord += np.sum(trajectory.box / 2, axis=-2)[:, np.newaxis, :] 137 | # Remove segmentation over periodic boundary 138 | trajectory = struc.remove_pbc(trajectory) 139 | ``` 140 | 141 | Visualization with [Ammolite](https://ammolite.biotite-python.org/) and 142 | [PyMOL](https://pymol.org/) 143 | 144 | 145 | https://user-images.githubusercontent.com/28051833/220104497-ecf2cdb2-5e1d-4c22-ae27-ae4ca59ebb8e.mp4 146 | 147 | 148 | ## Testing 149 | 150 | *Molmarbles* uses *pytest* for running its tests. 151 | -------------------------------------------------------------------------------- /molmarbles/__init__.py: -------------------------------------------------------------------------------- 1 | __version__ = "0.1.0" 2 | __author__ = "Patrick Kunzmann" 3 | 4 | import numpy as np 5 | import biotite.structure as struc 6 | import biotite.structure.info as info 7 | import openmm 8 | import openmm.unit as unit 9 | import openmm.app as app 10 | 11 | 12 | def to_system(atoms): 13 | """ 14 | Create a :class:`openmm.System` from an :class:`AtomArray` or 15 | :class:`AtomArrayStack`. 16 | 17 | Parameters 18 | ---------- 19 | atoms : AtomArray or AtomArrayStack 20 | The structure to be converted. 21 | 22 | Returns 23 | ------- 24 | system : System 25 | The created :class:`openmm.System`. 26 | """ 27 | system = openmm.System() 28 | 29 | for element in atoms.element: 30 | system.addParticle(info.mass(element)) 31 | 32 | if atoms.box is not None: 33 | if atoms.box.ndim == 3: 34 | # If an `AtomArrayStack`, the first box is chosen 35 | box = atoms.box[0] 36 | else: 37 | box = atoms.box 38 | if not _check_box_requirements(box): 39 | raise struc.BadStructureError( 40 | "Box does not fulfill OpenMM's requirements for periodic boxes" 41 | ) 42 | system.setDefaultPeriodicBoxVectors(*(box * unit.angstrom)) 43 | 44 | return system 45 | 46 | 47 | def to_topology(atoms): 48 | """ 49 | Create a :class:`openmm.app.Topology` from an :class:`AtomArray` or 50 | :class:`AtomArrayStack`. 51 | 52 | Parameters 53 | ---------- 54 | atoms : AtomArray or AtomArrayStack 55 | The structure to be converted. 56 | An associated :class:`BondList` is required. 57 | 58 | Returns 59 | ------- 60 | topology : Topology 61 | The created :class:`openmm.Topology`. 62 | """ 63 | if "atom_id" in atoms.get_annotation_categories(): 64 | atom_id = atoms.atom_id 65 | else: 66 | atom_id = np.arange(atoms.array_length()) + 1 67 | 68 | chain_starts = struc.get_chain_starts(atoms) 69 | res_starts = struc.get_residue_starts(atoms) 70 | 71 | # Lists of chain, residue and atom objects that will be filled later 72 | chain_list = [] 73 | residue_list = [] 74 | atom_list = [] 75 | # Each atom's index in the chain and residue list 76 | chain_idx = _generate_idx(chain_starts, atoms.array_length()) 77 | res_idx = _generate_idx(res_starts, atoms.array_length()) 78 | 79 | topology = app.Topology() 80 | 81 | ## Add atoms 82 | for start_i in chain_starts: 83 | chain_list.append(topology.addChain( 84 | id=atoms.chain_id[start_i] 85 | )) 86 | for start_i in res_starts: 87 | residue_list.append(topology.addResidue( 88 | name=atoms.res_name[start_i], 89 | chain=chain_list[chain_idx[start_i]], 90 | insertionCode=atoms.ins_code[start_i], 91 | id=str(atoms.res_id[start_i]) 92 | )) 93 | for i in np.arange(atoms.array_length()): 94 | atom_list.append(topology.addAtom( 95 | name=atoms.atom_name[i], 96 | element=app.Element.getBySymbol(atoms.element[i]), 97 | residue=residue_list[res_idx[i]], 98 | id=str(atom_id[start_i]) 99 | )) 100 | 101 | ## Add bonds 102 | if atoms.bonds is None: 103 | raise struc.BadStructureError( 104 | "Input structure misses an associated BondList" 105 | ) 106 | # Aromaticity has no special handling in OpenMM 107 | bonds = atoms.bonds.copy() 108 | bonds.remove_aromaticity() 109 | for atom_i, atom_j, bond_type in bonds.as_array(): 110 | if bond_type == struc.BondType.ANY: 111 | bond_type = None 112 | # Without aromaticity and BondType.ANY, 113 | # the BondType is equivalent to the bond order 114 | topology.addBond( 115 | atom_list[atom_i], atom_list[atom_j], 116 | type=None, order=int(bond_type) 117 | ) 118 | 119 | ## Add box 120 | if atoms.box is not None: 121 | if atoms.box.ndim == 3: 122 | # If an `AtomArrayStack`, the first box is chosen 123 | box = atoms.box[0] 124 | else: 125 | box = atoms.box 126 | if not _check_box_requirements(box): 127 | raise struc.BadStructureError( 128 | "Box does not fulfill OpenMM's requirements for periodic boxes" 129 | ) 130 | topology.setPeriodicBoxVectors(box * unit.angstrom) 131 | 132 | return topology 133 | 134 | 135 | 136 | def from_topology(topology): 137 | """ 138 | Create a :class:`AtomArray` from a :class:`openmm.app.Topology`. 139 | 140 | Parameters 141 | ---------- 142 | topology : Topology 143 | The topology to be converted. 144 | 145 | Returns 146 | ------- 147 | atoms : AtomArray 148 | The created :class:`AtomArray`. 149 | As the :class:`openmm.app.Topology` does not contain atom 150 | coordinates, the values of the :class:`AtomArray` ``coord`` 151 | are set to `*NaN*. 152 | 153 | Notes 154 | ----- 155 | This function is especially useful for obtaining an updated 156 | template, if the original topology was modified 157 | (e.g. via :class:`openmm.app.modeller.Modeller`). 158 | """ 159 | atoms = struc.AtomArray(topology.getNumAtoms()) 160 | 161 | chain_ids = [] 162 | res_ids = [] 163 | ins_codes = [] 164 | res_names = [] 165 | atom_names = [] 166 | elements = [] 167 | for chain in topology.chains(): 168 | chain_id = chain.id 169 | for residue in chain.residues(): 170 | res_name = residue.name 171 | res_id = int(residue.id) 172 | ins_code = residue.insertionCode 173 | for atom in residue.atoms(): 174 | chain_ids.append(chain_id) 175 | res_ids.append(res_id) 176 | ins_codes.append(ins_code) 177 | res_names.append(res_name) 178 | atom_names.append(atom.name.upper()) 179 | elements.append(atom.element.symbol.upper()) 180 | atoms.chain_id = chain_ids 181 | atoms.res_id = res_ids 182 | atoms.ins_code = ins_codes 183 | atoms.res_name = res_names 184 | atoms.atom_name = atom_names 185 | atoms.element = elements 186 | atoms.hetero = ~( 187 | struc.filter_amino_acids(atoms) | struc.filter_nucleotides(atoms) 188 | ) 189 | 190 | bonds = [] 191 | atom_to_index = {atom: i for i, atom in enumerate(topology.atoms())} 192 | for bond in topology.bonds(): 193 | order = bond.order if bond.order is not None else struc.BondType.ANY 194 | bonds.append([ 195 | atom_to_index[bond.atom1], 196 | atom_to_index[bond.atom2], 197 | order 198 | ]) 199 | atoms.bonds = struc.BondList(atoms.array_length(), np.array(bonds)) 200 | 201 | box = topology.getPeriodicBoxVectors() 202 | if box is None: 203 | atoms.box = None 204 | else: 205 | atoms.box = np.asarray(box.value_in_unit(openmm.unit.angstrom)) 206 | 207 | return atoms 208 | 209 | 210 | def from_context(template, context): 211 | """ 212 | Parse the coordinates and box of the current state of an 213 | :class:`openmm.Context` into an :class:`AtomArray`. 214 | 215 | Parameters 216 | ---------- 217 | template : AtomArray 218 | This structure is used as template. 219 | The output :class:`AtomArray` is equal to this template with the 220 | exception of the coordinates and the box vectors. 221 | context : Context 222 | The coordinates are parsed from the current state of this 223 | :class:`openmm.Context`. 224 | 225 | Returns 226 | ------- 227 | atoms : AtomArray 228 | The created :class:`AtomArray`. 229 | """ 230 | state = context.getState(getPositions=True) 231 | return from_state(template, state) 232 | 233 | 234 | def from_state(template, state): 235 | """ 236 | Parse the coordinates and box of the given :class:`openmm.State` 237 | into an :class:`AtomArray`. 238 | 239 | Parameters 240 | ---------- 241 | template : AtomArray 242 | This structure is used as template. 243 | The output :class:`AtomArray` is equal to this template with the 244 | exception of the coordinates and the box vectors. 245 | state : State 246 | The coordinates are parsed from this state. 247 | Must be created with ``getPositions=True``. 248 | 249 | Returns 250 | ------- 251 | atoms : AtomArray 252 | The created :class:`AtomArray`. 253 | """ 254 | coord, box = _parse_state(state) 255 | atoms = template.copy() 256 | atoms.coord = coord 257 | atoms.box = box 258 | return atoms 259 | 260 | 261 | def from_states(template, states): 262 | """ 263 | Parse the coordinates and box vectors of multiple states into an 264 | :class:`AtomArrayStack`. 265 | 266 | Parameters 267 | ---------- 268 | template : AtomArray 269 | This structure is used as template. 270 | The output :class:`AtomArray` is equal to this template with the 271 | exception of the coordinates and the box vectors. 272 | state : iterable of State 273 | The coordinates are parsed from these states. 274 | Must be created with ``getPositions=True``. 275 | 276 | Returns 277 | ------- 278 | atoms : AtomArrayStack 279 | The created :class:`AtomArrayStack`. 280 | """ 281 | coords = [] 282 | boxes = [] 283 | for state in states: 284 | coord, box = _parse_state(state) 285 | coords.append(coord) 286 | boxes.append(box) 287 | return struc.from_template( 288 | template, np.stack(coords), np.stack(boxes) 289 | ) 290 | 291 | 292 | def _parse_state(state): 293 | coord = state.getPositions(asNumpy=True) \ 294 | .value_in_unit(openmm.unit.angstrom) 295 | box = state.getPeriodicBoxVectors(asNumpy=True) \ 296 | .value_in_unit(openmm.unit.angstrom) 297 | return coord, box 298 | 299 | def _generate_idx(starts, length): 300 | # An array that is 1, at start positions and 0 everywhere else 301 | start_counter = np.zeros(length, dtype=int) 302 | start_counter[starts] = 1 303 | # The first index should be zero -> the first start is not counted 304 | start_counter[0] = 0 305 | return np.cumsum(start_counter) 306 | 307 | def _check_box_requirements(box): 308 | """ 309 | Return True, if the given box fulfills *OpenMM*'s requirements for 310 | boxes, else otherwise. 311 | 312 | The first vector must be on the x-axis 313 | and the second vector must be on the xy-plane. 314 | """ 315 | return np.all(np.triu(box, k=1) == 0) -------------------------------------------------------------------------------- /logo.svg: -------------------------------------------------------------------------------- 1 | 2 | 17 | 19 | 39 | 41 | 42 | 44 | image/svg+xml 45 | 47 | 48 | 49 | 50 | 51 | 55 | 62 | 68 | 74 | 80 | 86 | 92 | 98 | 104 | 110 | 116 | 122 | 128 | 134 | 140 | 146 | 152 | 158 | 164 | 170 | 176 | 182 | 188 | 194 | 200 | 206 | 212 | 218 | 224 | 230 | 236 | 242 | 248 | 254 | 260 | 266 | 272 | 278 | 284 | 290 | 296 | 302 | 308 | 314 | 320 | 326 | 332 | 338 | 344 | 350 | 356 | 362 | 368 | 374 | 375 | 376 | -------------------------------------------------------------------------------- /tests/1aki.cif: -------------------------------------------------------------------------------- 1 | data_1AKI 2 | # 3 | _entry.id 1AKI 4 | # 5 | _audit_conform.dict_name mmcif_pdbx.dic 6 | _audit_conform.dict_version 5.279 7 | _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 8 | # 9 | loop_ 10 | _database_2.database_id 11 | _database_2.database_code 12 | PDB 1AKI 13 | WWPDB D_1000170929 14 | # 15 | _pdbx_database_status.status_code REL 16 | _pdbx_database_status.entry_id 1AKI 17 | _pdbx_database_status.recvd_initial_deposition_date 1997-05-19 18 | _pdbx_database_status.deposit_site ? 19 | _pdbx_database_status.process_site ? 20 | _pdbx_database_status.status_code_sf REL 21 | _pdbx_database_status.status_code_mr ? 22 | _pdbx_database_status.SG_entry ? 23 | _pdbx_database_status.pdb_format_compatible Y 24 | _pdbx_database_status.status_code_cs ? 25 | # 26 | loop_ 27 | _audit_author.name 28 | _audit_author.pdbx_ordinal 29 | 'Carter, D.' 1 30 | 'He, J.' 2 31 | 'Ruble, J.R.' 3 32 | 'Wright, B.' 4 33 | # 34 | _citation.id primary 35 | _citation.title 36 | 'The Structures of the Monoclinic and Orthorhombic Forms of Hen Egg-White Lysozyme at 6 Angstroms Resolution' 37 | _citation.journal_abbrev 'Acta Crystallogr.,Sect.B' 38 | _citation.journal_volume 38 39 | _citation.page_first 778 40 | _citation.page_last ? 41 | _citation.year 1982 42 | _citation.journal_id_ASTM ASBSDK 43 | _citation.country DK 44 | _citation.journal_id_ISSN 0108-7681 45 | _citation.journal_id_CSD 0622 46 | _citation.book_publisher ? 47 | _citation.pdbx_database_id_PubMed -1 48 | _citation.pdbx_database_id_DOI ? 49 | # 50 | loop_ 51 | _citation_author.citation_id 52 | _citation_author.name 53 | _citation_author.ordinal 54 | primary 'Artymiuk, P.J.' 1 55 | primary 'Blake, C.C.F.' 2 56 | primary 'Rice, D.W.' 3 57 | primary 'Wilson, K.S.' 4 58 | # 59 | _cell.entry_id 1AKI 60 | _cell.length_a 59.062 61 | _cell.length_b 68.451 62 | _cell.length_c 30.517 63 | _cell.angle_alpha 90.00 64 | _cell.angle_beta 90.00 65 | _cell.angle_gamma 90.00 66 | _cell.Z_PDB 4 67 | _cell.pdbx_unique_axis ? 68 | # 69 | _symmetry.entry_id 1AKI 70 | _symmetry.space_group_name_H-M 'P 21 21 21' 71 | _symmetry.pdbx_full_space_group_name_H-M ? 72 | _symmetry.cell_setting ? 73 | _symmetry.Int_Tables_number 19 74 | # 75 | loop_ 76 | _entity.id 77 | _entity.type 78 | _entity.src_method 79 | _entity.pdbx_description 80 | _entity.formula_weight 81 | _entity.pdbx_number_of_molecules 82 | _entity.pdbx_ec 83 | _entity.pdbx_mutation 84 | _entity.pdbx_fragment 85 | _entity.details 86 | 1 polymer nat LYSOZYME 14331.160 1 3.2.1.17 ? ? ? 87 | 2 water nat water 18.015 78 ? ? ? ? 88 | # 89 | _entity_poly.entity_id 1 90 | _entity_poly.type 'polypeptide(L)' 91 | _entity_poly.nstd_linkage no 92 | _entity_poly.nstd_monomer no 93 | _entity_poly.pdbx_seq_one_letter_code 94 | ;KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPC 95 | SALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL 96 | ; 97 | _entity_poly.pdbx_seq_one_letter_code_can 98 | ;KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPC 99 | SALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL 100 | ; 101 | _entity_poly.pdbx_strand_id A 102 | _entity_poly.pdbx_target_identifier ? 103 | # 104 | loop_ 105 | _entity_poly_seq.entity_id 106 | _entity_poly_seq.num 107 | _entity_poly_seq.mon_id 108 | _entity_poly_seq.hetero 109 | 1 1 LYS n 110 | 1 2 VAL n 111 | 1 3 PHE n 112 | 1 4 GLY n 113 | 1 5 ARG n 114 | 1 6 CYS n 115 | 1 7 GLU n 116 | 1 8 LEU n 117 | 1 9 ALA n 118 | 1 10 ALA n 119 | 1 11 ALA n 120 | 1 12 MET n 121 | 1 13 LYS n 122 | 1 14 ARG n 123 | 1 15 HIS n 124 | 1 16 GLY n 125 | 1 17 LEU n 126 | 1 18 ASP n 127 | 1 19 ASN n 128 | 1 20 TYR n 129 | 1 21 ARG n 130 | 1 22 GLY n 131 | 1 23 TYR n 132 | 1 24 SER n 133 | 1 25 LEU n 134 | 1 26 GLY n 135 | 1 27 ASN n 136 | 1 28 TRP n 137 | 1 29 VAL n 138 | 1 30 CYS n 139 | 1 31 ALA n 140 | 1 32 ALA n 141 | 1 33 LYS n 142 | 1 34 PHE n 143 | 1 35 GLU n 144 | 1 36 SER n 145 | 1 37 ASN n 146 | 1 38 PHE n 147 | 1 39 ASN n 148 | 1 40 THR n 149 | 1 41 GLN n 150 | 1 42 ALA n 151 | 1 43 THR n 152 | 1 44 ASN n 153 | 1 45 ARG n 154 | 1 46 ASN n 155 | 1 47 THR n 156 | 1 48 ASP n 157 | 1 49 GLY n 158 | 1 50 SER n 159 | 1 51 THR n 160 | 1 52 ASP n 161 | 1 53 TYR n 162 | 1 54 GLY n 163 | 1 55 ILE n 164 | 1 56 LEU n 165 | 1 57 GLN n 166 | 1 58 ILE n 167 | 1 59 ASN n 168 | 1 60 SER n 169 | 1 61 ARG n 170 | 1 62 TRP n 171 | 1 63 TRP n 172 | 1 64 CYS n 173 | 1 65 ASN n 174 | 1 66 ASP n 175 | 1 67 GLY n 176 | 1 68 ARG n 177 | 1 69 THR n 178 | 1 70 PRO n 179 | 1 71 GLY n 180 | 1 72 SER n 181 | 1 73 ARG n 182 | 1 74 ASN n 183 | 1 75 LEU n 184 | 1 76 CYS n 185 | 1 77 ASN n 186 | 1 78 ILE n 187 | 1 79 PRO n 188 | 1 80 CYS n 189 | 1 81 SER n 190 | 1 82 ALA n 191 | 1 83 LEU n 192 | 1 84 LEU n 193 | 1 85 SER n 194 | 1 86 SER n 195 | 1 87 ASP n 196 | 1 88 ILE n 197 | 1 89 THR n 198 | 1 90 ALA n 199 | 1 91 SER n 200 | 1 92 VAL n 201 | 1 93 ASN n 202 | 1 94 CYS n 203 | 1 95 ALA n 204 | 1 96 LYS n 205 | 1 97 LYS n 206 | 1 98 ILE n 207 | 1 99 VAL n 208 | 1 100 SER n 209 | 1 101 ASP n 210 | 1 102 GLY n 211 | 1 103 ASN n 212 | 1 104 GLY n 213 | 1 105 MET n 214 | 1 106 ASN n 215 | 1 107 ALA n 216 | 1 108 TRP n 217 | 1 109 VAL n 218 | 1 110 ALA n 219 | 1 111 TRP n 220 | 1 112 ARG n 221 | 1 113 ASN n 222 | 1 114 ARG n 223 | 1 115 CYS n 224 | 1 116 LYS n 225 | 1 117 GLY n 226 | 1 118 THR n 227 | 1 119 ASP n 228 | 1 120 VAL n 229 | 1 121 GLN n 230 | 1 122 ALA n 231 | 1 123 TRP n 232 | 1 124 ILE n 233 | 1 125 ARG n 234 | 1 126 GLY n 235 | 1 127 CYS n 236 | 1 128 ARG n 237 | 1 129 LEU n 238 | # 239 | _entity_src_nat.entity_id 1 240 | _entity_src_nat.pdbx_src_id 1 241 | _entity_src_nat.pdbx_alt_source_flag sample 242 | _entity_src_nat.pdbx_beg_seq_num ? 243 | _entity_src_nat.pdbx_end_seq_num ? 244 | _entity_src_nat.common_name chicken 245 | _entity_src_nat.pdbx_organism_scientific 'Gallus gallus' 246 | _entity_src_nat.pdbx_ncbi_taxonomy_id 9031 247 | _entity_src_nat.genus Gallus 248 | _entity_src_nat.species ? 249 | _entity_src_nat.strain ? 250 | _entity_src_nat.tissue ? 251 | _entity_src_nat.tissue_fraction ? 252 | _entity_src_nat.pdbx_secretion ? 253 | _entity_src_nat.pdbx_fragment ? 254 | _entity_src_nat.pdbx_variant ? 255 | _entity_src_nat.pdbx_cell_line ? 256 | _entity_src_nat.pdbx_atcc ? 257 | _entity_src_nat.pdbx_cellular_location ? 258 | _entity_src_nat.pdbx_organ ? 259 | _entity_src_nat.pdbx_organelle ? 260 | _entity_src_nat.pdbx_cell EGG 261 | _entity_src_nat.pdbx_plasmid_name ? 262 | _entity_src_nat.pdbx_plasmid_details ? 263 | _entity_src_nat.details ? 264 | # 265 | _struct_ref.id 1 266 | _struct_ref.db_name UNP 267 | _struct_ref.db_code LYSC_CHICK 268 | _struct_ref.entity_id 1 269 | _struct_ref.pdbx_db_accession P00698 270 | _struct_ref.pdbx_align_begin 1 271 | _struct_ref.pdbx_seq_one_letter_code 272 | ;MRSLLILVLCFLPLAALGKVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRW 273 | WCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL 274 | ; 275 | _struct_ref.pdbx_db_isoform ? 276 | # 277 | _struct_ref_seq.align_id 1 278 | _struct_ref_seq.ref_id 1 279 | _struct_ref_seq.pdbx_PDB_id_code 1AKI 280 | _struct_ref_seq.pdbx_strand_id A 281 | _struct_ref_seq.seq_align_beg 1 282 | _struct_ref_seq.pdbx_seq_align_beg_ins_code ? 283 | _struct_ref_seq.seq_align_end 129 284 | _struct_ref_seq.pdbx_seq_align_end_ins_code ? 285 | _struct_ref_seq.pdbx_db_accession P00698 286 | _struct_ref_seq.db_align_beg 19 287 | _struct_ref_seq.pdbx_db_align_beg_ins_code ? 288 | _struct_ref_seq.db_align_end 147 289 | _struct_ref_seq.pdbx_db_align_end_ins_code ? 290 | _struct_ref_seq.pdbx_auth_seq_align_beg 1 291 | _struct_ref_seq.pdbx_auth_seq_align_end 129 292 | # 293 | loop_ 294 | _chem_comp.id 295 | _chem_comp.type 296 | _chem_comp.mon_nstd_flag 297 | _chem_comp.name 298 | _chem_comp.pdbx_synonyms 299 | _chem_comp.formula 300 | _chem_comp.formula_weight 301 | ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 302 | ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 303 | ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 304 | ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 305 | CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 306 | GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 307 | GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 308 | GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 309 | HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 310 | HOH non-polymer . WATER ? 'H2 O' 18.015 311 | ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 312 | LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 313 | LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 314 | MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 315 | PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 316 | PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 317 | SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 318 | THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 319 | TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 320 | TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 321 | VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 322 | # 323 | _exptl.entry_id 1AKI 324 | _exptl.method 'X-RAY DIFFRACTION' 325 | _exptl.crystals_number 1 326 | # 327 | _exptl_crystal.id 1 328 | _exptl_crystal.density_meas ? 329 | _exptl_crystal.density_Matthews 2.15 330 | _exptl_crystal.density_percent_sol 42.84 331 | _exptl_crystal.description ? 332 | # 333 | _exptl_crystal_grow.crystal_id 1 334 | _exptl_crystal_grow.method ? 335 | _exptl_crystal_grow.temp ? 336 | _exptl_crystal_grow.temp_details ? 337 | _exptl_crystal_grow.pH 4.48 338 | _exptl_crystal_grow.pdbx_pH_range ? 339 | _exptl_crystal_grow.pdbx_details 'pH 4.48' 340 | # 341 | _diffrn.id 1 342 | _diffrn.ambient_temp 298 343 | _diffrn.ambient_temp_details ? 344 | _diffrn.crystal_id 1 345 | # 346 | _diffrn_detector.diffrn_id 1 347 | _diffrn_detector.detector 'IMAGE PLATE' 348 | _diffrn_detector.type 'RIGAKU RAXIS IIC' 349 | _diffrn_detector.pdbx_collection_date 1995-11 350 | _diffrn_detector.details ? 351 | # 352 | _diffrn_radiation.diffrn_id 1 353 | _diffrn_radiation.wavelength_id 1 354 | _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M 355 | _diffrn_radiation.monochromator 'GRAPHITE(002)' 356 | _diffrn_radiation.pdbx_diffrn_protocol ? 357 | _diffrn_radiation.pdbx_scattering_type x-ray 358 | # 359 | _diffrn_radiation_wavelength.id 1 360 | _diffrn_radiation_wavelength.wavelength 1.5418 361 | _diffrn_radiation_wavelength.wt 1.0 362 | # 363 | _diffrn_source.diffrn_id 1 364 | _diffrn_source.source 'ROTATING ANODE' 365 | _diffrn_source.type 'RIGAKU RUH2R' 366 | _diffrn_source.pdbx_synchrotron_site ? 367 | _diffrn_source.pdbx_synchrotron_beamline ? 368 | _diffrn_source.pdbx_wavelength 1.5418 369 | _diffrn_source.pdbx_wavelength_list ? 370 | # 371 | _reflns.entry_id 1AKI 372 | _reflns.observed_criterion_sigma_I 1.0 373 | _reflns.observed_criterion_sigma_F ? 374 | _reflns.d_resolution_low 15. 375 | _reflns.d_resolution_high 1.5 376 | _reflns.number_obs 20571 377 | _reflns.number_all ? 378 | _reflns.percent_possible_obs 91.1 379 | _reflns.pdbx_Rmerge_I_obs 0.044 380 | _reflns.pdbx_Rsym_value ? 381 | _reflns.pdbx_netI_over_sigmaI 11.7 382 | _reflns.B_iso_Wilson_estimate ? 383 | _reflns.pdbx_redundancy 3.1 384 | _reflns.pdbx_diffrn_id 1 385 | _reflns.pdbx_ordinal 1 386 | # 387 | _refine.entry_id 1AKI 388 | _refine.ls_number_reflns_obs 16327 389 | _refine.ls_number_reflns_all ? 390 | _refine.pdbx_ls_sigma_I ? 391 | _refine.pdbx_ls_sigma_F 1.0 392 | _refine.pdbx_data_cutoff_high_absF ? 393 | _refine.pdbx_data_cutoff_low_absF ? 394 | _refine.pdbx_data_cutoff_high_rms_absF ? 395 | _refine.ls_d_res_low 10.0 396 | _refine.ls_d_res_high 1.5 397 | _refine.ls_percent_reflns_obs 91.1 398 | _refine.ls_R_factor_obs ? 399 | _refine.ls_R_factor_all ? 400 | _refine.ls_R_factor_R_work 0.212 401 | _refine.ls_R_factor_R_free ? 402 | _refine.ls_R_factor_R_free_error ? 403 | _refine.ls_R_factor_R_free_error_details ? 404 | _refine.ls_percent_reflns_R_free ? 405 | _refine.ls_number_reflns_R_free ? 406 | _refine.ls_number_parameters ? 407 | _refine.ls_number_restraints ? 408 | _refine.occupancy_min ? 409 | _refine.occupancy_max ? 410 | _refine.B_iso_mean ? 411 | _refine.aniso_B[1][1] ? 412 | _refine.aniso_B[2][2] ? 413 | _refine.aniso_B[3][3] ? 414 | _refine.aniso_B[1][2] ? 415 | _refine.aniso_B[1][3] ? 416 | _refine.aniso_B[2][3] ? 417 | _refine.solvent_model_details ? 418 | _refine.solvent_model_param_ksol ? 419 | _refine.solvent_model_param_bsol ? 420 | _refine.pdbx_ls_cross_valid_method ? 421 | _refine.details ? 422 | _refine.pdbx_starting_model 'PDB ENTRY 2LZH' 423 | _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' 424 | _refine.pdbx_isotropic_thermal_model ? 425 | _refine.pdbx_stereochemistry_target_values ? 426 | _refine.pdbx_stereochem_target_val_spec_case ? 427 | _refine.pdbx_R_Free_selection_details ? 428 | _refine.pdbx_overall_ESU_R ? 429 | _refine.pdbx_overall_ESU_R_Free ? 430 | _refine.overall_SU_ML ? 431 | _refine.overall_SU_B ? 432 | _refine.pdbx_refine_id 'X-RAY DIFFRACTION' 433 | _refine.pdbx_diffrn_id 1 434 | _refine.pdbx_TLS_residual_ADP_flag ? 435 | _refine.correlation_coeff_Fo_to_Fc ? 436 | _refine.correlation_coeff_Fo_to_Fc_free ? 437 | _refine.pdbx_solvent_vdw_probe_radii ? 438 | _refine.pdbx_solvent_ion_probe_radii ? 439 | _refine.pdbx_solvent_shrinkage_radii ? 440 | _refine.pdbx_overall_phase_error ? 441 | _refine.overall_SU_R_Cruickshank_DPI ? 442 | _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? 443 | _refine.pdbx_overall_SU_R_Blow_DPI ? 444 | _refine.pdbx_overall_SU_R_free_Blow_DPI ? 445 | # 446 | _refine_analyze.entry_id 1AKI 447 | _refine_analyze.Luzzati_coordinate_error_obs ? 448 | _refine_analyze.Luzzati_sigma_a_obs ? 449 | _refine_analyze.Luzzati_d_res_low_obs 10.0 450 | _refine_analyze.Luzzati_coordinate_error_free ? 451 | _refine_analyze.Luzzati_sigma_a_free ? 452 | _refine_analyze.Luzzati_d_res_low_free ? 453 | _refine_analyze.number_disordered_residues ? 454 | _refine_analyze.occupancy_sum_hydrogen ? 455 | _refine_analyze.occupancy_sum_non_hydrogen ? 456 | _refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION' 457 | # 458 | _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' 459 | _refine_hist.cycle_id LAST 460 | _refine_hist.pdbx_number_atoms_protein 1001 461 | _refine_hist.pdbx_number_atoms_nucleic_acid 0 462 | _refine_hist.pdbx_number_atoms_ligand 0 463 | _refine_hist.number_atoms_solvent 78 464 | _refine_hist.number_atoms_total 1079 465 | _refine_hist.d_res_high 1.5 466 | _refine_hist.d_res_low 10.0 467 | # 468 | loop_ 469 | _refine_ls_restr.type 470 | _refine_ls_restr.dev_ideal 471 | _refine_ls_restr.dev_ideal_target 472 | _refine_ls_restr.weight 473 | _refine_ls_restr.number 474 | _refine_ls_restr.pdbx_refine_id 475 | _refine_ls_restr.pdbx_restraint_function 476 | p_bond_d 0.009 0.010 ? ? 'X-RAY DIFFRACTION' ? 477 | p_angle_d 0.0034 0.025 ? ? 'X-RAY DIFFRACTION' ? 478 | p_angle_deg ? ? ? ? 'X-RAY DIFFRACTION' ? 479 | p_planar_d 0.024 0.020 ? ? 'X-RAY DIFFRACTION' ? 480 | p_hb_or_metal_coord ? ? ? ? 'X-RAY DIFFRACTION' ? 481 | p_mcbond_it 2.5 3.0 ? ? 'X-RAY DIFFRACTION' ? 482 | p_mcangle_it 2.9 4.0 ? ? 'X-RAY DIFFRACTION' ? 483 | p_scbond_it 3.2 4.0 ? ? 'X-RAY DIFFRACTION' ? 484 | p_scangle_it 3.6 3.0 ? ? 'X-RAY DIFFRACTION' ? 485 | p_plane_restr 0.033 0.030 ? ? 'X-RAY DIFFRACTION' ? 486 | p_chiral_restr 0.212 0.200 ? ? 'X-RAY DIFFRACTION' ? 487 | p_singtor_nbd 0.183 0.30 ? ? 'X-RAY DIFFRACTION' ? 488 | p_multtor_nbd 0.159 0.30 ? ? 'X-RAY DIFFRACTION' ? 489 | p_xhyhbond_nbd ? ? ? ? 'X-RAY DIFFRACTION' ? 490 | p_xyhbond_nbd 0.299 0.30 ? ? 'X-RAY DIFFRACTION' ? 491 | p_planar_tor 7.9 5.0 ? ? 'X-RAY DIFFRACTION' ? 492 | p_staggered_tor 17.8 15.0 ? ? 'X-RAY DIFFRACTION' ? 493 | p_orthonormal_tor ? ? ? ? 'X-RAY DIFFRACTION' ? 494 | p_transverse_tor 18.9 15.0 ? ? 'X-RAY DIFFRACTION' ? 495 | p_special_tor ? ? ? ? 'X-RAY DIFFRACTION' ? 496 | # 497 | _struct.entry_id 1AKI 498 | _struct.title 'THE STRUCTURE OF THE ORTHORHOMBIC FORM OF HEN EGG-WHITE LYSOZYME AT 1.5 ANGSTROMS RESOLUTION' 499 | _struct.pdbx_descriptor LYSOZYME 500 | _struct.pdbx_model_details ? 501 | _struct.pdbx_CASP_flag ? 502 | _struct.pdbx_model_type_details ? 503 | # 504 | _struct_keywords.entry_id 1AKI 505 | _struct_keywords.pdbx_keywords HYDROLASE 506 | _struct_keywords.text 'HYDROLASE, GLYCOSIDASE' 507 | # 508 | loop_ 509 | _struct_asym.id 510 | _struct_asym.pdbx_blank_PDB_chainid_flag 511 | _struct_asym.pdbx_modified 512 | _struct_asym.entity_id 513 | _struct_asym.details 514 | A N N 1 ? 515 | B N N 2 ? 516 | # 517 | _struct_biol.id 1 518 | # 519 | loop_ 520 | _struct_conf.conf_type_id 521 | _struct_conf.id 522 | _struct_conf.pdbx_PDB_helix_id 523 | _struct_conf.beg_label_comp_id 524 | _struct_conf.beg_label_asym_id 525 | _struct_conf.beg_label_seq_id 526 | _struct_conf.pdbx_beg_PDB_ins_code 527 | _struct_conf.end_label_comp_id 528 | _struct_conf.end_label_asym_id 529 | _struct_conf.end_label_seq_id 530 | _struct_conf.pdbx_end_PDB_ins_code 531 | _struct_conf.beg_auth_comp_id 532 | _struct_conf.beg_auth_asym_id 533 | _struct_conf.beg_auth_seq_id 534 | _struct_conf.end_auth_comp_id 535 | _struct_conf.end_auth_asym_id 536 | _struct_conf.end_auth_seq_id 537 | _struct_conf.pdbx_PDB_helix_class 538 | _struct_conf.details 539 | _struct_conf.pdbx_PDB_helix_length 540 | HELX_P HELX_P1 1 ARG A 5 ? ARG A 14 ? ARG A 5 ARG A 14 1 ? 10 541 | HELX_P HELX_P2 2 TYR A 20 ? GLY A 22 ? TYR A 20 GLY A 22 5 ? 3 542 | HELX_P HELX_P3 3 LEU A 25 ? SER A 36 ? LEU A 25 SER A 36 1 ? 12 543 | HELX_P HELX_P4 4 CYS A 80 ? LEU A 84 ? CYS A 80 LEU A 84 5 ? 5 544 | HELX_P HELX_P5 5 THR A 89 ? ASP A 101 ? THR A 89 ASP A 101 1 ? 13 545 | HELX_P HELX_P6 6 GLY A 104 ? ALA A 107 ? GLY A 104 ALA A 107 5 ? 4 546 | HELX_P HELX_P7 7 VAL A 109 ? ARG A 114 ? VAL A 109 ARG A 114 1 ? 6 547 | HELX_P HELX_P8 8 VAL A 120 ? TRP A 123 ? VAL A 120 TRP A 123 5 ? 4 548 | # 549 | _struct_conf_type.id HELX_P 550 | _struct_conf_type.criteria ? 551 | _struct_conf_type.reference ? 552 | # 553 | loop_ 554 | _struct_conn.id 555 | _struct_conn.conn_type_id 556 | _struct_conn.pdbx_leaving_atom_flag 557 | _struct_conn.pdbx_PDB_id 558 | _struct_conn.ptnr1_label_asym_id 559 | _struct_conn.ptnr1_label_comp_id 560 | _struct_conn.ptnr1_label_seq_id 561 | _struct_conn.ptnr1_label_atom_id 562 | _struct_conn.pdbx_ptnr1_label_alt_id 563 | _struct_conn.pdbx_ptnr1_PDB_ins_code 564 | _struct_conn.pdbx_ptnr1_standard_comp_id 565 | _struct_conn.ptnr1_symmetry 566 | _struct_conn.ptnr2_label_asym_id 567 | _struct_conn.ptnr2_label_comp_id 568 | _struct_conn.ptnr2_label_seq_id 569 | _struct_conn.ptnr2_label_atom_id 570 | _struct_conn.pdbx_ptnr2_label_alt_id 571 | _struct_conn.pdbx_ptnr2_PDB_ins_code 572 | _struct_conn.ptnr1_auth_asym_id 573 | _struct_conn.ptnr1_auth_comp_id 574 | _struct_conn.ptnr1_auth_seq_id 575 | _struct_conn.ptnr2_auth_asym_id 576 | _struct_conn.ptnr2_auth_comp_id 577 | _struct_conn.ptnr2_auth_seq_id 578 | _struct_conn.ptnr2_symmetry 579 | _struct_conn.pdbx_ptnr3_label_atom_id 580 | _struct_conn.pdbx_ptnr3_label_seq_id 581 | _struct_conn.pdbx_ptnr3_label_comp_id 582 | _struct_conn.pdbx_ptnr3_label_asym_id 583 | _struct_conn.pdbx_ptnr3_label_alt_id 584 | _struct_conn.pdbx_ptnr3_PDB_ins_code 585 | _struct_conn.details 586 | _struct_conn.pdbx_dist_value 587 | _struct_conn.pdbx_value_order 588 | disulf1 disulf ? ? A CYS 6 SG ? ? ? 1_555 A CYS 127 SG ? ? A CYS 6 A CYS 127 1_555 ? ? ? ? ? ? ? 1.970 ? 589 | disulf2 disulf ? ? A CYS 30 SG ? ? ? 1_555 A CYS 115 SG ? ? A CYS 30 A CYS 115 1_555 ? ? ? ? ? ? ? 2.001 ? 590 | disulf3 disulf ? ? A CYS 64 SG ? ? ? 1_555 A CYS 80 SG ? ? A CYS 64 A CYS 80 1_555 ? ? ? ? ? ? ? 1.987 ? 591 | disulf4 disulf ? ? A CYS 76 SG ? ? ? 1_555 A CYS 94 SG ? ? A CYS 76 A CYS 94 1_555 ? ? ? ? ? ? ? 2.018 ? 592 | # 593 | _struct_conn_type.id disulf 594 | _struct_conn_type.criteria ? 595 | _struct_conn_type.reference ? 596 | # 597 | _struct_sheet.id A 598 | _struct_sheet.type ? 599 | _struct_sheet.number_strands 2 600 | _struct_sheet.details ? 601 | # 602 | _struct_sheet_order.sheet_id A 603 | _struct_sheet_order.range_id_1 1 604 | _struct_sheet_order.range_id_2 2 605 | _struct_sheet_order.offset ? 606 | _struct_sheet_order.sense anti-parallel 607 | # 608 | loop_ 609 | _struct_sheet_range.sheet_id 610 | _struct_sheet_range.id 611 | _struct_sheet_range.beg_label_comp_id 612 | _struct_sheet_range.beg_label_asym_id 613 | _struct_sheet_range.beg_label_seq_id 614 | _struct_sheet_range.pdbx_beg_PDB_ins_code 615 | _struct_sheet_range.end_label_comp_id 616 | _struct_sheet_range.end_label_asym_id 617 | _struct_sheet_range.end_label_seq_id 618 | _struct_sheet_range.pdbx_end_PDB_ins_code 619 | _struct_sheet_range.beg_auth_comp_id 620 | _struct_sheet_range.beg_auth_asym_id 621 | _struct_sheet_range.beg_auth_seq_id 622 | _struct_sheet_range.end_auth_comp_id 623 | _struct_sheet_range.end_auth_asym_id 624 | _struct_sheet_range.end_auth_seq_id 625 | A 1 THR A 43 ? ARG A 45 ? THR A 43 ARG A 45 626 | A 2 THR A 51 ? TYR A 53 ? THR A 51 TYR A 53 627 | # 628 | _pdbx_struct_sheet_hbond.sheet_id A 629 | _pdbx_struct_sheet_hbond.range_id_1 1 630 | _pdbx_struct_sheet_hbond.range_id_2 2 631 | _pdbx_struct_sheet_hbond.range_1_label_atom_id O 632 | _pdbx_struct_sheet_hbond.range_1_label_comp_id ASN 633 | _pdbx_struct_sheet_hbond.range_1_label_asym_id A 634 | _pdbx_struct_sheet_hbond.range_1_label_seq_id 44 635 | _pdbx_struct_sheet_hbond.range_1_PDB_ins_code ? 636 | _pdbx_struct_sheet_hbond.range_1_auth_atom_id O 637 | _pdbx_struct_sheet_hbond.range_1_auth_comp_id ASN 638 | _pdbx_struct_sheet_hbond.range_1_auth_asym_id A 639 | _pdbx_struct_sheet_hbond.range_1_auth_seq_id 44 640 | _pdbx_struct_sheet_hbond.range_2_label_atom_id N 641 | _pdbx_struct_sheet_hbond.range_2_label_comp_id ASP 642 | _pdbx_struct_sheet_hbond.range_2_label_asym_id A 643 | _pdbx_struct_sheet_hbond.range_2_label_seq_id 52 644 | _pdbx_struct_sheet_hbond.range_2_PDB_ins_code ? 645 | _pdbx_struct_sheet_hbond.range_2_auth_atom_id N 646 | _pdbx_struct_sheet_hbond.range_2_auth_comp_id ASP 647 | _pdbx_struct_sheet_hbond.range_2_auth_asym_id A 648 | _pdbx_struct_sheet_hbond.range_2_auth_seq_id 52 649 | # 650 | _database_PDB_matrix.entry_id 1AKI 651 | _database_PDB_matrix.origx[1][1] 1.000000 652 | _database_PDB_matrix.origx[1][2] 0.000000 653 | _database_PDB_matrix.origx[1][3] 0.000000 654 | _database_PDB_matrix.origx[2][1] 0.000000 655 | _database_PDB_matrix.origx[2][2] 1.000000 656 | _database_PDB_matrix.origx[2][3] 0.000000 657 | _database_PDB_matrix.origx[3][1] 0.000000 658 | _database_PDB_matrix.origx[3][2] 0.000000 659 | _database_PDB_matrix.origx[3][3] 1.000000 660 | _database_PDB_matrix.origx_vector[1] 0.00000 661 | _database_PDB_matrix.origx_vector[2] 0.00000 662 | _database_PDB_matrix.origx_vector[3] 0.00000 663 | # 664 | _atom_sites.entry_id 1AKI 665 | _atom_sites.fract_transf_matrix[1][1] 0.016931 666 | _atom_sites.fract_transf_matrix[1][2] 0.000000 667 | _atom_sites.fract_transf_matrix[1][3] 0.000000 668 | _atom_sites.fract_transf_matrix[2][1] 0.000000 669 | _atom_sites.fract_transf_matrix[2][2] 0.014609 670 | _atom_sites.fract_transf_matrix[2][3] 0.000000 671 | _atom_sites.fract_transf_matrix[3][1] 0.000000 672 | _atom_sites.fract_transf_matrix[3][2] 0.000000 673 | _atom_sites.fract_transf_matrix[3][3] 0.032769 674 | _atom_sites.fract_transf_vector[1] 0.00000 675 | _atom_sites.fract_transf_vector[2] 0.00000 676 | _atom_sites.fract_transf_vector[3] 0.00000 677 | # 678 | loop_ 679 | _atom_type.symbol 680 | C 681 | N 682 | O 683 | S 684 | # 685 | loop_ 686 | _atom_site.group_PDB 687 | _atom_site.id 688 | _atom_site.type_symbol 689 | _atom_site.label_atom_id 690 | _atom_site.label_alt_id 691 | _atom_site.label_comp_id 692 | _atom_site.label_asym_id 693 | _atom_site.label_entity_id 694 | _atom_site.label_seq_id 695 | _atom_site.pdbx_PDB_ins_code 696 | _atom_site.Cartn_x 697 | _atom_site.Cartn_y 698 | _atom_site.Cartn_z 699 | _atom_site.occupancy 700 | _atom_site.B_iso_or_equiv 701 | _atom_site.pdbx_formal_charge 702 | _atom_site.auth_seq_id 703 | _atom_site.auth_comp_id 704 | _atom_site.auth_asym_id 705 | _atom_site.auth_atom_id 706 | _atom_site.pdbx_PDB_model_num 707 | ATOM 1 N N . LYS A 1 1 ? 35.365 22.342 -11.980 1.00 22.28 ? 1 LYS A N 1 708 | ATOM 2 C CA . LYS A 1 1 ? 35.892 21.073 -11.427 1.00 21.12 ? 1 LYS A CA 1 709 | ATOM 3 C C . LYS A 1 1 ? 34.741 20.264 -10.844 1.00 16.85 ? 1 LYS A C 1 710 | ATOM 4 O O . LYS A 1 1 ? 33.945 20.813 -10.081 1.00 18.94 ? 1 LYS A O 1 711 | ATOM 5 C CB . LYS A 1 1 ? 36.872 21.435 -10.306 1.00 20.78 ? 1 LYS A CB 1 712 | ATOM 6 C CG . LYS A 1 1 ? 37.453 20.248 -9.565 1.00 18.47 ? 1 LYS A CG 1 713 | ATOM 7 C CD . LYS A 1 1 ? 38.688 20.649 -8.775 1.00 20.32 ? 1 LYS A CD 1 714 | ATOM 8 C CE . LYS A 1 1 ? 39.057 19.508 -7.837 1.00 24.76 ? 1 LYS A CE 1 715 | ATOM 9 N NZ . LYS A 1 1 ? 40.423 19.771 -7.299 1.00 28.27 ? 1 LYS A NZ 1 716 | ATOM 10 N N . VAL A 1 2 ? 34.739 18.961 -11.042 1.00 19.96 ? 2 VAL A N 1 717 | ATOM 11 C CA . VAL A 1 2 ? 33.903 17.998 -10.333 1.00 18.10 ? 2 VAL A CA 1 718 | ATOM 12 C C . VAL A 1 2 ? 34.800 17.312 -9.294 1.00 19.39 ? 2 VAL A C 1 719 | ATOM 13 O O . VAL A 1 2 ? 35.759 16.605 -9.665 1.00 22.14 ? 2 VAL A O 1 720 | ATOM 14 C CB . VAL A 1 2 ? 33.140 17.034 -11.232 1.00 16.81 ? 2 VAL A CB 1 721 | ATOM 15 C CG1 . VAL A 1 2 ? 32.251 16.084 -10.434 1.00 21.92 ? 2 VAL A CG1 1 722 | ATOM 16 C CG2 . VAL A 1 2 ? 32.294 17.714 -12.290 1.00 19.46 ? 2 VAL A CG2 1 723 | ATOM 17 N N . PHE A 1 3 ? 34.491 17.546 -8.038 1.00 19.89 ? 3 PHE A N 1 724 | ATOM 18 C CA . PHE A 1 3 ? 35.185 16.903 -6.918 1.00 17.43 ? 3 PHE A CA 1 725 | ATOM 19 C C . PHE A 1 3 ? 34.742 15.441 -6.771 1.00 15.70 ? 3 PHE A C 1 726 | ATOM 20 O O . PHE A 1 3 ? 33.525 15.162 -6.862 1.00 18.52 ? 3 PHE A O 1 727 | ATOM 21 C CB . PHE A 1 3 ? 34.967 17.632 -5.594 1.00 17.94 ? 3 PHE A CB 1 728 | ATOM 22 C CG . PHE A 1 3 ? 35.944 18.737 -5.375 1.00 16.78 ? 3 PHE A CG 1 729 | ATOM 23 C CD1 . PHE A 1 3 ? 35.666 20.050 -5.798 1.00 15.97 ? 3 PHE A CD1 1 730 | ATOM 24 C CD2 . PHE A 1 3 ? 37.000 18.557 -4.473 1.00 19.95 ? 3 PHE A CD2 1 731 | ATOM 25 C CE1 . PHE A 1 3 ? 36.577 21.076 -5.568 1.00 17.32 ? 3 PHE A CE1 1 732 | ATOM 26 C CE2 . PHE A 1 3 ? 37.869 19.589 -4.157 1.00 17.65 ? 3 PHE A CE2 1 733 | ATOM 27 C CZ . PHE A 1 3 ? 37.636 20.873 -4.666 1.00 17.91 ? 3 PHE A CZ 1 734 | ATOM 28 N N . GLY A 1 4 ? 35.724 14.639 -6.331 1.00 16.79 ? 4 GLY A N 1 735 | ATOM 29 C CA . GLY A 1 4 ? 35.366 13.280 -5.870 1.00 16.34 ? 4 GLY A CA 1 736 | ATOM 30 C C . GLY A 1 4 ? 34.924 13.420 -4.415 1.00 11.91 ? 4 GLY A C 1 737 | ATOM 31 O O . GLY A 1 4 ? 35.303 14.403 -3.781 1.00 16.23 ? 4 GLY A O 1 738 | ATOM 32 N N . ARG A 1 5 ? 34.053 12.538 -3.973 1.00 14.65 ? 5 ARG A N 1 739 | ATOM 33 C CA . ARG A 1 5 ? 33.565 12.538 -2.588 1.00 15.91 ? 5 ARG A CA 1 740 | ATOM 34 C C . ARG A 1 5 ? 34.665 12.734 -1.556 1.00 15.38 ? 5 ARG A C 1 741 | ATOM 35 O O . ARG A 1 5 ? 34.669 13.651 -0.704 1.00 13.15 ? 5 ARG A O 1 742 | ATOM 36 C CB . ARG A 1 5 ? 32.765 11.262 -2.331 1.00 17.38 ? 5 ARG A CB 1 743 | ATOM 37 C CG . ARG A 1 5 ? 32.213 11.203 -0.920 1.00 13.79 ? 5 ARG A CG 1 744 | ATOM 38 C CD . ARG A 1 5 ? 31.375 10.001 -0.722 1.00 15.84 ? 5 ARG A CD 1 745 | ATOM 39 N NE . ARG A 1 5 ? 32.059 8.749 -0.958 1.00 18.74 ? 5 ARG A NE 1 746 | ATOM 40 C CZ . ARG A 1 5 ? 32.733 8.011 -0.097 1.00 15.19 ? 5 ARG A CZ 1 747 | ATOM 41 N NH1 . ARG A 1 5 ? 32.836 8.332 1.187 1.00 17.50 ? 5 ARG A NH1 1 748 | ATOM 42 N NH2 . ARG A 1 5 ? 33.245 6.836 -0.526 1.00 23.44 ? 5 ARG A NH2 1 749 | ATOM 43 N N . CYS A 1 6 ? 35.674 11.853 -1.612 1.00 14.07 ? 6 CYS A N 1 750 | ATOM 44 C CA . CYS A 1 6 ? 36.781 11.870 -0.654 1.00 14.62 ? 6 CYS A CA 1 751 | ATOM 45 C C . CYS A 1 6 ? 37.747 13.050 -0.777 1.00 10.99 ? 6 CYS A C 1 752 | ATOM 46 O O . CYS A 1 6 ? 38.148 13.609 0.264 1.00 16.34 ? 6 CYS A O 1 753 | ATOM 47 C CB . CYS A 1 6 ? 37.491 10.532 -0.621 1.00 16.90 ? 6 CYS A CB 1 754 | ATOM 48 S SG . CYS A 1 6 ? 36.540 9.205 0.140 1.00 18.61 ? 6 CYS A SG 1 755 | ATOM 49 N N . GLU A 1 7 ? 37.861 13.481 -2.019 1.00 14.24 ? 7 GLU A N 1 756 | ATOM 50 C CA . GLU A 1 7 ? 38.685 14.686 -2.311 1.00 13.83 ? 7 GLU A CA 1 757 | ATOM 51 C C . GLU A 1 7 ? 38.049 15.926 -1.658 1.00 14.86 ? 7 GLU A C 1 758 | ATOM 52 O O . GLU A 1 7 ? 38.744 16.729 -1.011 1.00 15.01 ? 7 GLU A O 1 759 | ATOM 53 C CB . GLU A 1 7 ? 38.784 14.846 -3.818 1.00 14.85 ? 7 GLU A CB 1 760 | ATOM 54 C CG . GLU A 1 7 ? 39.540 16.051 -4.379 1.00 18.50 ? 7 GLU A CG 1 761 | ATOM 55 C CD . GLU A 1 7 ? 39.576 16.242 -5.870 1.00 20.16 ? 7 GLU A CD 1 762 | ATOM 56 O OE1 . GLU A 1 7 ? 38.672 15.644 -6.491 1.00 26.20 ? 7 GLU A OE1 1 763 | ATOM 57 O OE2 . GLU A 1 7 ? 40.415 16.953 -6.381 1.00 25.49 ? 7 GLU A OE2 1 764 | ATOM 58 N N . LEU A 1 8 ? 36.743 16.049 -1.819 1.00 15.18 ? 8 LEU A N 1 765 | ATOM 59 C CA . LEU A 1 8 ? 35.964 17.158 -1.255 1.00 12.72 ? 8 LEU A CA 1 766 | ATOM 60 C C . LEU A 1 8 ? 36.051 17.132 0.266 1.00 9.45 ? 8 LEU A C 1 767 | ATOM 61 O O . LEU A 1 8 ? 36.159 18.166 0.920 1.00 13.45 ? 8 LEU A O 1 768 | ATOM 62 C CB . LEU A 1 8 ? 34.528 17.172 -1.811 1.00 14.31 ? 8 LEU A CB 1 769 | ATOM 63 C CG . LEU A 1 8 ? 33.718 18.354 -1.305 1.00 15.95 ? 8 LEU A CG 1 770 | ATOM 64 C CD1 . LEU A 1 8 ? 34.297 19.656 -1.841 1.00 16.56 ? 8 LEU A CD1 1 771 | ATOM 65 C CD2 . LEU A 1 8 ? 32.246 18.143 -1.596 1.00 15.88 ? 8 LEU A CD2 1 772 | ATOM 66 N N . ALA A 1 9 ? 35.754 15.980 0.828 1.00 14.24 ? 9 ALA A N 1 773 | ATOM 67 C CA . ALA A 1 9 ? 35.838 15.757 2.284 1.00 13.25 ? 9 ALA A CA 1 774 | ATOM 68 C C . ALA A 1 9 ? 37.144 16.314 2.840 1.00 12.89 ? 9 ALA A C 1 775 | ATOM 69 O O . ALA A 1 9 ? 37.151 16.978 3.897 1.00 14.78 ? 9 ALA A O 1 776 | ATOM 70 C CB . ALA A 1 9 ? 35.656 14.287 2.623 1.00 13.89 ? 9 ALA A CB 1 777 | ATOM 71 N N . ALA A 1 10 ? 38.272 15.983 2.204 1.00 12.54 ? 10 ALA A N 1 778 | ATOM 72 C CA . ALA A 1 10 ? 39.610 16.431 2.616 1.00 16.58 ? 10 ALA A CA 1 779 | ATOM 73 C C . ALA A 1 10 ? 39.736 17.944 2.459 1.00 15.35 ? 10 ALA A C 1 780 | ATOM 74 O O . ALA A 1 10 ? 40.193 18.499 3.469 1.00 17.40 ? 10 ALA A O 1 781 | ATOM 75 C CB . ALA A 1 10 ? 40.708 15.706 1.842 1.00 15.49 ? 10 ALA A CB 1 782 | ATOM 76 N N . ALA A 1 11 ? 39.227 18.519 1.385 1.00 13.54 ? 11 ALA A N 1 783 | ATOM 77 C CA . ALA A 1 11 ? 39.264 19.982 1.223 1.00 15.23 ? 11 ALA A CA 1 784 | ATOM 78 C C . ALA A 1 11 ? 38.491 20.702 2.321 1.00 15.68 ? 11 ALA A C 1 785 | ATOM 79 O O . ALA A 1 11 ? 38.946 21.658 2.953 1.00 16.87 ? 11 ALA A O 1 786 | ATOM 80 C CB . ALA A 1 11 ? 38.869 20.421 -0.175 1.00 14.12 ? 11 ALA A CB 1 787 | ATOM 81 N N . MET A 1 12 ? 37.288 20.214 2.590 1.00 15.47 ? 12 MET A N 1 788 | ATOM 82 C CA . MET A 1 12 ? 36.398 20.781 3.612 1.00 13.69 ? 12 MET A CA 1 789 | ATOM 83 C C . MET A 1 12 ? 36.990 20.715 5.007 1.00 12.55 ? 12 MET A C 1 790 | ATOM 84 O O . MET A 1 12 ? 36.906 21.637 5.840 1.00 17.69 ? 12 MET A O 1 791 | ATOM 85 C CB . MET A 1 12 ? 34.993 20.213 3.515 1.00 11.18 ? 12 MET A CB 1 792 | ATOM 86 C CG . MET A 1 12 ? 34.320 20.724 2.265 1.00 15.06 ? 12 MET A CG 1 793 | ATOM 87 S SD . MET A 1 12 ? 32.634 19.986 2.235 1.00 17.81 ? 12 MET A SD 1 794 | ATOM 88 C CE . MET A 1 12 ? 31.788 21.135 1.138 1.00 18.08 ? 12 MET A CE 1 795 | ATOM 89 N N . LYS A 1 13 ? 37.688 19.628 5.314 1.00 12.42 ? 13 LYS A N 1 796 | ATOM 90 C CA . LYS A 1 13 ? 38.387 19.385 6.579 1.00 14.58 ? 13 LYS A CA 1 797 | ATOM 91 C C . LYS A 1 13 ? 39.460 20.467 6.731 1.00 14.55 ? 13 LYS A C 1 798 | ATOM 92 O O . LYS A 1 13 ? 39.507 21.137 7.776 1.00 16.49 ? 13 LYS A O 1 799 | ATOM 93 C CB . LYS A 1 13 ? 38.934 17.952 6.572 1.00 15.36 ? 13 LYS A CB 1 800 | ATOM 94 C CG . LYS A 1 13 ? 39.742 17.555 7.798 1.00 20.46 ? 13 LYS A CG 1 801 | ATOM 95 C CD . LYS A 1 13 ? 38.973 16.777 8.834 1.00 23.53 ? 13 LYS A CD 1 802 | ATOM 96 C CE . LYS A 1 13 ? 39.293 15.305 8.751 1.00 26.37 ? 13 LYS A CE 1 803 | ATOM 97 N NZ . LYS A 1 13 ? 38.077 14.461 8.946 1.00 30.88 ? 13 LYS A NZ 1 804 | ATOM 98 N N . ARG A 1 14 ? 40.267 20.629 5.688 1.00 18.91 ? 14 ARG A N 1 805 | ATOM 99 C CA . ARG A 1 14 ? 41.387 21.577 5.713 1.00 17.66 ? 14 ARG A CA 1 806 | ATOM 100 C C . ARG A 1 14 ? 40.927 23.017 5.881 1.00 16.78 ? 14 ARG A C 1 807 | ATOM 101 O O . ARG A 1 14 ? 41.557 23.834 6.584 1.00 20.06 ? 14 ARG A O 1 808 | ATOM 102 C CB . ARG A 1 14 ? 42.388 21.351 4.601 1.00 20.89 ? 14 ARG A CB 1 809 | ATOM 103 C CG . ARG A 1 14 ? 42.173 22.079 3.289 1.00 25.07 ? 14 ARG A CG 1 810 | ATOM 104 C CD . ARG A 1 14 ? 43.444 22.075 2.490 1.00 23.98 ? 14 ARG A CD 1 811 | ATOM 105 N NE . ARG A 1 14 ? 43.687 20.710 2.012 1.00 31.92 ? 14 ARG A NE 1 812 | ATOM 106 C CZ . ARG A 1 14 ? 43.098 20.255 0.892 1.00 26.04 ? 14 ARG A CZ 1 813 | ATOM 107 N NH1 . ARG A 1 14 ? 42.695 21.186 0.018 1.00 33.46 ? 14 ARG A NH1 1 814 | ATOM 108 N NH2 . ARG A 1 14 ? 42.949 18.957 0.689 1.00 25.91 ? 14 ARG A NH2 1 815 | ATOM 109 N N . HIS A 1 15 ? 39.681 23.247 5.463 1.00 17.84 ? 15 HIS A N 1 816 | ATOM 110 C CA . HIS A 1 15 ? 39.075 24.591 5.526 1.00 15.99 ? 15 HIS A CA 1 817 | ATOM 111 C C . HIS A 1 15 ? 38.310 24.861 6.814 1.00 17.70 ? 15 HIS A C 1 818 | ATOM 112 O O . HIS A 1 15 ? 37.608 25.875 6.952 1.00 22.68 ? 15 HIS A O 1 819 | ATOM 113 C CB . HIS A 1 15 ? 38.223 24.918 4.285 1.00 19.19 ? 15 HIS A CB 1 820 | ATOM 114 C CG . HIS A 1 15 ? 39.085 25.388 3.171 1.00 20.14 ? 15 HIS A CG 1 821 | ATOM 115 N ND1 . HIS A 1 15 ? 39.457 24.635 2.091 1.00 24.53 ? 15 HIS A ND1 1 822 | ATOM 116 C CD2 . HIS A 1 15 ? 39.739 26.570 2.993 1.00 24.44 ? 15 HIS A CD2 1 823 | ATOM 117 C CE1 . HIS A 1 15 ? 40.211 25.312 1.258 1.00 20.68 ? 15 HIS A CE1 1 824 | ATOM 118 N NE2 . HIS A 1 15 ? 40.524 26.419 1.889 1.00 27.34 ? 15 HIS A NE2 1 825 | ATOM 119 N N . GLY A 1 16 ? 38.296 23.927 7.720 1.00 17.50 ? 16 GLY A N 1 826 | ATOM 120 C CA . GLY A 1 16 ? 37.765 24.025 9.072 1.00 18.71 ? 16 GLY A CA 1 827 | ATOM 121 C C . GLY A 1 16 ? 36.264 23.799 9.210 1.00 18.40 ? 16 GLY A C 1 828 | ATOM 122 O O . GLY A 1 16 ? 35.646 24.400 10.127 1.00 21.57 ? 16 GLY A O 1 829 | ATOM 123 N N . LEU A 1 17 ? 35.665 23.073 8.274 1.00 17.56 ? 17 LEU A N 1 830 | ATOM 124 C CA . LEU A 1 17 ? 34.238 22.795 8.298 1.00 15.38 ? 17 LEU A CA 1 831 | ATOM 125 C C . LEU A 1 17 ? 33.845 21.682 9.266 1.00 18.28 ? 17 LEU A C 1 832 | ATOM 126 O O . LEU A 1 17 ? 32.643 21.594 9.552 1.00 18.24 ? 17 LEU A O 1 833 | ATOM 127 C CB . LEU A 1 17 ? 33.648 22.647 6.901 1.00 15.02 ? 17 LEU A CB 1 834 | ATOM 128 C CG . LEU A 1 17 ? 33.451 23.889 6.060 1.00 16.08 ? 17 LEU A CG 1 835 | ATOM 129 C CD1 . LEU A 1 17 ? 32.933 23.420 4.705 1.00 13.83 ? 17 LEU A CD1 1 836 | ATOM 130 C CD2 . LEU A 1 17 ? 32.556 24.946 6.679 1.00 18.60 ? 17 LEU A CD2 1 837 | ATOM 131 N N . ASP A 1 18 ? 34.785 20.814 9.605 1.00 16.36 ? 18 ASP A N 1 838 | ATOM 132 C CA . ASP A 1 18 ? 34.492 19.722 10.526 1.00 16.25 ? 18 ASP A CA 1 839 | ATOM 133 C C . ASP A 1 18 ? 34.015 20.222 11.901 1.00 17.32 ? 18 ASP A C 1 840 | ATOM 134 O O . ASP A 1 18 ? 34.826 20.778 12.658 1.00 20.27 ? 18 ASP A O 1 841 | ATOM 135 C CB . ASP A 1 18 ? 35.557 18.633 10.598 1.00 19.37 ? 18 ASP A CB 1 842 | ATOM 136 C CG . ASP A 1 18 ? 35.017 17.408 11.311 1.00 20.25 ? 18 ASP A CG 1 843 | ATOM 137 O OD1 . ASP A 1 18 ? 33.805 17.154 11.455 1.00 21.00 ? 18 ASP A OD1 1 844 | ATOM 138 O OD2 . ASP A 1 18 ? 35.925 16.603 11.662 1.00 27.06 ? 18 ASP A OD2 1 845 | ATOM 139 N N . ASN A 1 19 ? 32.746 19.990 12.205 1.00 18.55 ? 19 ASN A N 1 846 | ATOM 140 C CA . ASN A 1 19 ? 32.123 20.431 13.448 1.00 17.19 ? 19 ASN A CA 1 847 | ATOM 141 C C . ASN A 1 19 ? 31.854 21.941 13.497 1.00 16.61 ? 19 ASN A C 1 848 | ATOM 142 O O . ASN A 1 19 ? 31.426 22.398 14.573 1.00 18.56 ? 19 ASN A O 1 849 | ATOM 143 C CB . ASN A 1 19 ? 32.767 20.004 14.770 1.00 18.92 ? 19 ASN A CB 1 850 | ATOM 144 C CG . ASN A 1 19 ? 32.162 20.512 16.064 1.00 24.64 ? 19 ASN A CG 1 851 | ATOM 145 O OD1 . ASN A 1 19 ? 30.967 20.273 16.355 1.00 32.53 ? 19 ASN A OD1 1 852 | ATOM 146 N ND2 . ASN A 1 19 ? 32.847 21.361 16.852 1.00 24.14 ? 19 ASN A ND2 1 853 | ATOM 147 N N . TYR A 1 20 ? 31.969 22.650 12.406 1.00 16.84 ? 20 TYR A N 1 854 | ATOM 148 C CA . TYR A 1 20 ? 31.707 24.099 12.411 1.00 15.54 ? 20 TYR A CA 1 855 | ATOM 149 C C . TYR A 1 20 ? 30.231 24.343 12.759 1.00 15.81 ? 20 TYR A C 1 856 | ATOM 150 O O . TYR A 1 20 ? 29.288 23.874 12.118 1.00 16.89 ? 20 TYR A O 1 857 | ATOM 151 C CB . TYR A 1 20 ? 32.070 24.736 11.066 1.00 18.16 ? 20 TYR A CB 1 858 | ATOM 152 C CG . TYR A 1 20 ? 32.061 26.250 11.144 1.00 20.28 ? 20 TYR A CG 1 859 | ATOM 153 C CD1 . TYR A 1 20 ? 33.141 26.886 11.760 1.00 21.42 ? 20 TYR A CD1 1 860 | ATOM 154 C CD2 . TYR A 1 20 ? 30.979 27.004 10.691 1.00 20.44 ? 20 TYR A CD2 1 861 | ATOM 155 C CE1 . TYR A 1 20 ? 33.206 28.277 11.794 1.00 22.24 ? 20 TYR A CE1 1 862 | ATOM 156 C CE2 . TYR A 1 20 ? 31.018 28.399 10.779 1.00 21.36 ? 20 TYR A CE2 1 863 | ATOM 157 C CZ . TYR A 1 20 ? 32.102 29.017 11.383 1.00 19.38 ? 20 TYR A CZ 1 864 | ATOM 158 O OH . TYR A 1 20 ? 32.136 30.371 11.525 1.00 26.77 ? 20 TYR A OH 1 865 | ATOM 159 N N . ARG A 1 21 ? 30.088 25.142 13.803 1.00 18.43 ? 21 ARG A N 1 866 | ATOM 160 C CA . ARG A 1 21 ? 28.774 25.553 14.319 1.00 15.68 ? 21 ARG A CA 1 867 | ATOM 161 C C . ARG A 1 21 ? 27.964 24.312 14.623 1.00 15.17 ? 21 ARG A C 1 868 | ATOM 162 O O . ARG A 1 21 ? 26.733 24.333 14.606 1.00 18.36 ? 21 ARG A O 1 869 | ATOM 163 C CB . ARG A 1 21 ? 28.014 26.565 13.453 1.00 19.21 ? 21 ARG A CB 1 870 | ATOM 164 C CG . ARG A 1 21 ? 28.507 27.995 13.535 1.00 21.50 ? 21 ARG A CG 1 871 | ATOM 165 C CD . ARG A 1 21 ? 28.110 28.755 14.765 1.00 25.00 ? 21 ARG A CD 1 872 | ATOM 166 N NE . ARG A 1 21 ? 29.319 29.321 15.324 1.00 30.37 ? 21 ARG A NE 1 873 | ATOM 167 C CZ . ARG A 1 21 ? 30.215 30.234 14.978 1.00 29.02 ? 21 ARG A CZ 1 874 | ATOM 168 N NH1 . ARG A 1 21 ? 31.501 29.856 14.846 1.00 29.04 ? 21 ARG A NH1 1 875 | ATOM 169 N NH2 . ARG A 1 21 ? 29.938 31.437 14.495 1.00 31.89 ? 21 ARG A NH2 1 876 | ATOM 170 N N . GLY A 1 22 ? 28.689 23.250 14.998 1.00 17.81 ? 22 GLY A N 1 877 | ATOM 171 C CA . GLY A 1 22 ? 28.103 22.021 15.519 1.00 17.72 ? 22 GLY A CA 1 878 | ATOM 172 C C . GLY A 1 22 ? 27.748 21.018 14.436 1.00 18.89 ? 22 GLY A C 1 879 | ATOM 173 O O . GLY A 1 22 ? 27.085 20.022 14.784 1.00 23.26 ? 22 GLY A O 1 880 | ATOM 174 N N . TYR A 1 23 ? 28.209 21.230 13.216 1.00 18.20 ? 23 TYR A N 1 881 | ATOM 175 C CA . TYR A 1 23 ? 27.887 20.318 12.111 1.00 15.42 ? 23 TYR A CA 1 882 | ATOM 176 C C . TYR A 1 23 ? 29.124 19.533 11.628 1.00 16.30 ? 23 TYR A C 1 883 | ATOM 177 O O . TYR A 1 23 ? 30.045 20.191 11.139 1.00 16.66 ? 23 TYR A O 1 884 | ATOM 178 C CB . TYR A 1 23 ? 27.351 21.107 10.913 1.00 15.82 ? 23 TYR A CB 1 885 | ATOM 179 C CG . TYR A 1 23 ? 26.001 21.745 11.127 1.00 15.96 ? 23 TYR A CG 1 886 | ATOM 180 C CD1 . TYR A 1 23 ? 24.846 20.962 11.139 1.00 14.81 ? 23 TYR A CD1 1 887 | ATOM 181 C CD2 . TYR A 1 23 ? 25.897 23.096 11.458 1.00 16.60 ? 23 TYR A CD2 1 888 | ATOM 182 C CE1 . TYR A 1 23 ? 23.600 21.518 11.422 1.00 17.08 ? 23 TYR A CE1 1 889 | ATOM 183 C CE2 . TYR A 1 23 ? 24.647 23.673 11.726 1.00 19.34 ? 23 TYR A CE2 1 890 | ATOM 184 C CZ . TYR A 1 23 ? 23.518 22.881 11.701 1.00 19.21 ? 23 TYR A CZ 1 891 | ATOM 185 O OH . TYR A 1 23 ? 22.289 23.438 11.912 1.00 25.61 ? 23 TYR A OH 1 892 | ATOM 186 N N . SER A 1 24 ? 29.029 18.223 11.810 1.00 15.35 ? 24 SER A N 1 893 | ATOM 187 C CA . SER A 1 24 ? 30.143 17.347 11.414 1.00 16.89 ? 24 SER A CA 1 894 | ATOM 188 C C . SER A 1 24 ? 30.359 17.379 9.895 1.00 15.61 ? 24 SER A C 1 895 | ATOM 189 O O . SER A 1 24 ? 29.442 17.687 9.139 1.00 13.88 ? 24 SER A O 1 896 | ATOM 190 C CB . SER A 1 24 ? 29.922 15.934 11.907 1.00 17.54 ? 24 SER A CB 1 897 | ATOM 191 O OG . SER A 1 24 ? 28.799 15.336 11.308 1.00 19.85 ? 24 SER A OG 1 898 | ATOM 192 N N . LEU A 1 25 ? 31.593 17.028 9.540 1.00 16.08 ? 25 LEU A N 1 899 | ATOM 193 C CA . LEU A 1 25 ? 32.035 17.092 8.138 1.00 13.16 ? 25 LEU A CA 1 900 | ATOM 194 C C . LEU A 1 25 ? 31.030 16.437 7.183 1.00 13.39 ? 25 LEU A C 1 901 | ATOM 195 O O . LEU A 1 25 ? 30.874 16.924 6.056 1.00 15.34 ? 25 LEU A O 1 902 | ATOM 196 C CB . LEU A 1 25 ? 33.410 16.409 8.084 1.00 13.47 ? 25 LEU A CB 1 903 | ATOM 197 C CG . LEU A 1 25 ? 34.015 16.477 6.689 1.00 12.91 ? 25 LEU A CG 1 904 | ATOM 198 C CD1 . LEU A 1 25 ? 34.174 17.929 6.289 1.00 13.04 ? 25 LEU A CD1 1 905 | ATOM 199 C CD2 . LEU A 1 25 ? 35.398 15.810 6.752 1.00 14.54 ? 25 LEU A CD2 1 906 | ATOM 200 N N . GLY A 1 26 ? 30.501 15.280 7.576 1.00 13.10 ? 26 GLY A N 1 907 | ATOM 201 C CA . GLY A 1 26 ? 29.539 14.561 6.756 1.00 13.88 ? 26 GLY A CA 1 908 | ATOM 202 C C . GLY A 1 26 ? 28.338 15.378 6.277 1.00 12.12 ? 26 GLY A C 1 909 | ATOM 203 O O . GLY A 1 26 ? 27.886 15.250 5.120 1.00 13.13 ? 26 GLY A O 1 910 | ATOM 204 N N . ASN A 1 27 ? 27.905 16.281 7.161 1.00 12.16 ? 27 ASN A N 1 911 | ATOM 205 C CA . ASN A 1 27 ? 26.827 17.227 6.857 1.00 14.74 ? 27 ASN A CA 1 912 | ATOM 206 C C . ASN A 1 27 ? 27.164 18.015 5.597 1.00 15.43 ? 27 ASN A C 1 913 | ATOM 207 O O . ASN A 1 27 ? 26.317 18.208 4.720 1.00 15.27 ? 27 ASN A O 1 914 | ATOM 208 C CB . ASN A 1 27 ? 26.484 18.126 8.054 1.00 12.34 ? 27 ASN A CB 1 915 | ATOM 209 C CG . ASN A 1 27 ? 25.681 17.267 9.048 1.00 12.22 ? 27 ASN A CG 1 916 | ATOM 210 O OD1 . ASN A 1 27 ? 24.511 16.933 8.820 1.00 17.40 ? 27 ASN A OD1 1 917 | ATOM 211 N ND2 . ASN A 1 27 ? 26.348 17.052 10.169 1.00 18.27 ? 27 ASN A ND2 1 918 | ATOM 212 N N . TRP A 1 28 ? 28.344 18.591 5.583 1.00 16.78 ? 28 TRP A N 1 919 | ATOM 213 C CA . TRP A 1 28 ? 28.831 19.475 4.513 1.00 16.49 ? 28 TRP A CA 1 920 | ATOM 214 C C . TRP A 1 28 ? 28.940 18.741 3.183 1.00 12.99 ? 28 TRP A C 1 921 | ATOM 215 O O . TRP A 1 28 ? 28.742 19.321 2.090 1.00 13.97 ? 28 TRP A O 1 922 | ATOM 216 C CB . TRP A 1 28 ? 30.104 20.145 5.023 1.00 14.55 ? 28 TRP A CB 1 923 | ATOM 217 C CG . TRP A 1 28 ? 29.941 20.978 6.251 1.00 11.93 ? 28 TRP A CG 1 924 | ATOM 218 C CD1 . TRP A 1 28 ? 30.176 20.624 7.546 1.00 14.42 ? 28 TRP A CD1 1 925 | ATOM 219 C CD2 . TRP A 1 28 ? 29.319 22.284 6.287 1.00 13.11 ? 28 TRP A CD2 1 926 | ATOM 220 N NE1 . TRP A 1 28 ? 29.924 21.690 8.365 1.00 16.94 ? 28 TRP A NE1 1 927 | ATOM 221 C CE2 . TRP A 1 28 ? 29.337 22.679 7.641 1.00 14.07 ? 28 TRP A CE2 1 928 | ATOM 222 C CE3 . TRP A 1 28 ? 28.894 23.168 5.295 1.00 15.97 ? 28 TRP A CE3 1 929 | ATOM 223 C CZ2 . TRP A 1 28 ? 28.913 23.943 8.038 1.00 18.07 ? 28 TRP A CZ2 1 930 | ATOM 224 C CZ3 . TRP A 1 28 ? 28.398 24.404 5.682 1.00 18.26 ? 28 TRP A CZ3 1 931 | ATOM 225 C CH2 . TRP A 1 28 ? 28.431 24.766 7.025 1.00 17.18 ? 28 TRP A CH2 1 932 | ATOM 226 N N . VAL A 1 29 ? 29.572 17.543 3.261 1.00 13.00 ? 29 VAL A N 1 933 | ATOM 227 C CA . VAL A 1 29 ? 29.729 16.711 2.047 1.00 14.15 ? 29 VAL A CA 1 934 | ATOM 228 C C . VAL A 1 29 ? 28.379 16.340 1.429 1.00 10.43 ? 29 VAL A C 1 935 | ATOM 229 O O . VAL A 1 29 ? 28.166 16.496 0.228 1.00 13.40 ? 29 VAL A O 1 936 | ATOM 230 C CB . VAL A 1 29 ? 30.649 15.492 2.359 1.00 12.76 ? 29 VAL A CB 1 937 | ATOM 231 C CG1 . VAL A 1 29 ? 30.782 14.596 1.136 1.00 15.37 ? 29 VAL A CG1 1 938 | ATOM 232 C CG2 . VAL A 1 29 ? 32.010 16.050 2.772 1.00 14.18 ? 29 VAL A CG2 1 939 | ATOM 233 N N . CYS A 1 30 ? 27.501 15.906 2.299 1.00 15.32 ? 30 CYS A N 1 940 | ATOM 234 C CA . CYS A 1 30 ? 26.115 15.567 1.991 1.00 15.59 ? 30 CYS A CA 1 941 | ATOM 235 C C . CYS A 1 30 ? 25.388 16.723 1.302 1.00 12.37 ? 30 CYS A C 1 942 | ATOM 236 O O . CYS A 1 30 ? 24.894 16.516 0.172 1.00 14.44 ? 30 CYS A O 1 943 | ATOM 237 C CB . CYS A 1 30 ? 25.343 15.046 3.172 1.00 14.99 ? 30 CYS A CB 1 944 | ATOM 238 S SG . CYS A 1 30 ? 23.719 14.376 2.695 1.00 17.71 ? 30 CYS A SG 1 945 | ATOM 239 N N . ALA A 1 31 ? 25.533 17.913 1.870 1.00 16.06 ? 31 ALA A N 1 946 | ATOM 240 C CA . ALA A 1 31 ? 24.949 19.130 1.305 1.00 15.82 ? 31 ALA A CA 1 947 | ATOM 241 C C . ALA A 1 31 ? 25.487 19.354 -0.115 1.00 15.34 ? 31 ALA A C 1 948 | ATOM 242 O O . ALA A 1 31 ? 24.675 19.686 -0.998 1.00 16.00 ? 31 ALA A O 1 949 | ATOM 243 C CB . ALA A 1 31 ? 25.167 20.335 2.200 1.00 14.90 ? 31 ALA A CB 1 950 | ATOM 244 N N . ALA A 1 32 ? 26.807 19.354 -0.286 1.00 11.93 ? 32 ALA A N 1 951 | ATOM 245 C CA . ALA A 1 32 ? 27.461 19.536 -1.579 1.00 13.08 ? 32 ALA A CA 1 952 | ATOM 246 C C . ALA A 1 32 ? 26.943 18.538 -2.620 1.00 12.38 ? 32 ALA A C 1 953 | ATOM 247 O O . ALA A 1 32 ? 26.767 18.857 -3.789 1.00 13.89 ? 32 ALA A O 1 954 | ATOM 248 C CB . ALA A 1 32 ? 28.982 19.476 -1.398 1.00 14.17 ? 32 ALA A CB 1 955 | ATOM 249 N N . LYS A 1 33 ? 26.731 17.303 -2.193 1.00 15.16 ? 33 LYS A N 1 956 | ATOM 250 C CA . LYS A 1 33 ? 26.261 16.216 -3.037 1.00 16.16 ? 33 LYS A CA 1 957 | ATOM 251 C C . LYS A 1 33 ? 24.903 16.555 -3.658 1.00 15.04 ? 33 LYS A C 1 958 | ATOM 252 O O . LYS A 1 33 ? 24.806 16.511 -4.890 1.00 15.00 ? 33 LYS A O 1 959 | ATOM 253 C CB . LYS A 1 33 ? 26.221 14.860 -2.351 1.00 16.71 ? 33 LYS A CB 1 960 | ATOM 254 C CG . LYS A 1 33 ? 25.697 13.696 -3.185 1.00 19.51 ? 33 LYS A CG 1 961 | ATOM 255 C CD . LYS A 1 33 ? 26.498 13.400 -4.446 1.00 17.12 ? 33 LYS A CD 1 962 | ATOM 256 C CE . LYS A 1 33 ? 25.686 12.464 -5.331 1.00 24.06 ? 33 LYS A CE 1 963 | ATOM 257 N NZ . LYS A 1 33 ? 26.423 11.979 -6.525 1.00 26.78 ? 33 LYS A NZ 1 964 | ATOM 258 N N . PHE A 1 34 ? 23.972 16.946 -2.817 1.00 16.81 ? 34 PHE A N 1 965 | ATOM 259 C CA . PHE A 1 34 ? 22.569 17.125 -3.247 1.00 17.51 ? 34 PHE A CA 1 966 | ATOM 260 C C . PHE A 1 34 ? 22.346 18.506 -3.836 1.00 18.19 ? 34 PHE A C 1 967 | ATOM 261 O O . PHE A 1 34 ? 21.504 18.692 -4.759 1.00 20.21 ? 34 PHE A O 1 968 | ATOM 262 C CB . PHE A 1 34 ? 21.626 16.673 -2.130 1.00 18.58 ? 34 PHE A CB 1 969 | ATOM 263 C CG . PHE A 1 34 ? 21.644 15.172 -1.965 1.00 22.22 ? 34 PHE A CG 1 970 | ATOM 264 C CD1 . PHE A 1 34 ? 21.209 14.353 -3.007 1.00 20.24 ? 34 PHE A CD1 1 971 | ATOM 265 C CD2 . PHE A 1 34 ? 22.272 14.627 -0.851 1.00 20.00 ? 34 PHE A CD2 1 972 | ATOM 266 C CE1 . PHE A 1 34 ? 21.372 12.961 -2.910 1.00 22.03 ? 34 PHE A CE1 1 973 | ATOM 267 C CE2 . PHE A 1 34 ? 22.443 13.245 -0.743 1.00 21.96 ? 34 PHE A CE2 1 974 | ATOM 268 C CZ . PHE A 1 34 ? 21.923 12.406 -1.737 1.00 20.77 ? 34 PHE A CZ 1 975 | ATOM 269 N N . GLU A 1 35 ? 23.251 19.415 -3.451 1.00 15.27 ? 35 GLU A N 1 976 | ATOM 270 C CA . GLU A 1 35 ? 23.178 20.789 -3.996 1.00 15.45 ? 35 GLU A CA 1 977 | ATOM 271 C C . GLU A 1 35 ? 23.661 20.944 -5.423 1.00 17.45 ? 35 GLU A C 1 978 | ATOM 272 O O . GLU A 1 35 ? 23.014 21.514 -6.310 1.00 17.91 ? 35 GLU A O 1 979 | ATOM 273 C CB . GLU A 1 35 ? 23.698 21.892 -3.107 1.00 14.42 ? 35 GLU A CB 1 980 | ATOM 274 C CG . GLU A 1 35 ? 22.994 22.212 -1.809 1.00 11.08 ? 35 GLU A CG 1 981 | ATOM 275 C CD . GLU A 1 35 ? 21.631 22.846 -1.864 1.00 13.55 ? 35 GLU A CD 1 982 | ATOM 276 O OE1 . GLU A 1 35 ? 21.408 23.360 -2.981 1.00 20.77 ? 35 GLU A OE1 1 983 | ATOM 277 O OE2 . GLU A 1 35 ? 20.947 23.032 -0.874 1.00 22.72 ? 35 GLU A OE2 1 984 | ATOM 278 N N . SER A 1 36 ? 24.867 20.483 -5.674 1.00 15.66 ? 36 SER A N 1 985 | ATOM 279 C CA . SER A 1 36 ? 25.626 20.615 -6.903 1.00 17.79 ? 36 SER A CA 1 986 | ATOM 280 C C . SER A 1 36 ? 26.139 19.341 -7.569 1.00 16.97 ? 36 SER A C 1 987 | ATOM 281 O O . SER A 1 36 ? 26.750 19.464 -8.642 1.00 21.78 ? 36 SER A O 1 988 | ATOM 282 C CB . SER A 1 36 ? 26.830 21.528 -6.654 1.00 18.12 ? 36 SER A CB 1 989 | ATOM 283 O OG . SER A 1 36 ? 27.747 20.951 -5.748 1.00 15.16 ? 36 SER A OG 1 990 | ATOM 284 N N . ASN A 1 37 ? 25.957 18.222 -6.927 1.00 20.15 ? 37 ASN A N 1 991 | ATOM 285 C CA . ASN A 1 37 ? 26.628 16.968 -7.297 1.00 20.85 ? 37 ASN A CA 1 992 | ATOM 286 C C . ASN A 1 37 ? 28.149 17.091 -7.302 1.00 19.72 ? 37 ASN A C 1 993 | ATOM 287 O O . ASN A 1 37 ? 28.813 16.627 -8.254 1.00 20.79 ? 37 ASN A O 1 994 | ATOM 288 C CB . ASN A 1 37 ? 26.028 16.490 -8.617 1.00 20.82 ? 37 ASN A CB 1 995 | ATOM 289 C CG . ASN A 1 37 ? 26.156 14.980 -8.782 1.00 23.63 ? 37 ASN A CG 1 996 | ATOM 290 O OD1 . ASN A 1 37 ? 26.640 14.266 -7.885 1.00 28.05 ? 37 ASN A OD1 1 997 | ATOM 291 N ND2 . ASN A 1 37 ? 25.867 14.506 -9.990 1.00 29.61 ? 37 ASN A ND2 1 998 | ATOM 292 N N . PHE A 1 38 ? 28.691 17.882 -6.383 1.00 16.12 ? 38 PHE A N 1 999 | ATOM 293 C CA . PHE A 1 38 ? 30.129 18.115 -6.279 1.00 14.75 ? 38 PHE A CA 1 1000 | ATOM 294 C C . PHE A 1 38 ? 30.717 18.903 -7.448 1.00 13.86 ? 38 PHE A C 1 1001 | ATOM 295 O O . PHE A 1 38 ? 31.923 18.794 -7.702 1.00 16.66 ? 38 PHE A O 1 1002 | ATOM 296 C CB . PHE A 1 38 ? 30.914 16.823 -6.047 1.00 17.09 ? 38 PHE A CB 1 1003 | ATOM 297 C CG . PHE A 1 38 ? 30.487 16.006 -4.863 1.00 15.96 ? 38 PHE A CG 1 1004 | ATOM 298 C CD1 . PHE A 1 38 ? 30.100 16.572 -3.655 1.00 15.43 ? 38 PHE A CD1 1 1005 | ATOM 299 C CD2 . PHE A 1 38 ? 30.507 14.603 -4.993 1.00 17.66 ? 38 PHE A CD2 1 1006 | ATOM 300 C CE1 . PHE A 1 38 ? 29.766 15.808 -2.558 1.00 16.83 ? 38 PHE A CE1 1 1007 | ATOM 301 C CE2 . PHE A 1 38 ? 30.136 13.814 -3.891 1.00 15.86 ? 38 PHE A CE2 1 1008 | ATOM 302 C CZ . PHE A 1 38 ? 29.835 14.410 -2.646 1.00 18.90 ? 38 PHE A CZ 1 1009 | ATOM 303 N N . ASN A 1 39 ? 29.936 19.792 -8.033 1.00 17.63 ? 39 ASN A N 1 1010 | ATOM 304 C CA . ASN A 1 39 ? 30.341 20.573 -9.199 1.00 16.77 ? 39 ASN A CA 1 1011 | ATOM 305 C C . ASN A 1 39 ? 30.543 22.034 -8.823 1.00 17.13 ? 39 ASN A C 1 1012 | ATOM 306 O O . ASN A 1 39 ? 29.544 22.649 -8.423 1.00 17.24 ? 39 ASN A O 1 1013 | ATOM 307 C CB . ASN A 1 39 ? 29.406 20.300 -10.366 1.00 17.40 ? 39 ASN A CB 1 1014 | ATOM 308 C CG . ASN A 1 39 ? 29.876 20.771 -11.716 1.00 16.96 ? 39 ASN A CG 1 1015 | ATOM 309 O OD1 . ASN A 1 39 ? 30.579 21.750 -11.956 1.00 23.22 ? 39 ASN A OD1 1 1016 | ATOM 310 N ND2 . ASN A 1 39 ? 29.578 19.864 -12.653 1.00 26.35 ? 39 ASN A ND2 1 1017 | ATOM 311 N N . THR A 1 40 ? 31.766 22.492 -8.928 1.00 14.88 ? 40 THR A N 1 1018 | ATOM 312 C CA . THR A 1 40 ? 32.139 23.869 -8.657 1.00 16.08 ? 40 THR A CA 1 1019 | ATOM 313 C C . THR A 1 40 ? 31.504 24.890 -9.589 1.00 16.31 ? 40 THR A C 1 1020 | ATOM 314 O O . THR A 1 40 ? 31.316 26.054 -9.213 1.00 17.50 ? 40 THR A O 1 1021 | ATOM 315 C CB . THR A 1 40 ? 33.684 24.103 -8.422 1.00 17.07 ? 40 THR A CB 1 1022 | ATOM 316 O OG1 . THR A 1 40 ? 34.270 24.156 -9.775 1.00 23.76 ? 40 THR A OG1 1 1023 | ATOM 317 C CG2 . THR A 1 40 ? 34.414 23.119 -7.491 1.00 16.46 ? 40 THR A CG2 1 1024 | ATOM 318 N N . GLN A 1 41 ? 31.001 24.430 -10.706 1.00 16.39 ? 41 GLN A N 1 1025 | ATOM 319 C CA . GLN A 1 41 ? 30.524 25.291 -11.812 1.00 16.67 ? 41 GLN A CA 1 1026 | ATOM 320 C C . GLN A 1 41 ? 28.993 25.381 -11.874 1.00 15.44 ? 41 GLN A C 1 1027 | ATOM 321 O O . GLN A 1 41 ? 28.504 26.019 -12.837 1.00 18.55 ? 41 GLN A O 1 1028 | ATOM 322 C CB . GLN A 1 41 ? 31.047 24.817 -13.168 1.00 19.65 ? 41 GLN A CB 1 1029 | ATOM 323 C CG . GLN A 1 41 ? 32.549 25.004 -13.279 1.00 21.26 ? 41 GLN A CG 1 1030 | ATOM 324 C CD . GLN A 1 41 ? 32.763 26.236 -14.129 1.00 26.23 ? 41 GLN A CD 1 1031 | ATOM 325 O OE1 . GLN A 1 41 ? 32.356 26.308 -15.291 1.00 24.68 ? 41 GLN A OE1 1 1032 | ATOM 326 N NE2 . GLN A 1 41 ? 33.276 27.231 -13.420 1.00 25.96 ? 41 GLN A NE2 1 1033 | ATOM 327 N N . ALA A 1 42 ? 28.329 24.640 -11.012 1.00 15.95 ? 42 ALA A N 1 1034 | ATOM 328 C CA . ALA A 1 42 ? 26.859 24.579 -11.061 1.00 17.42 ? 42 ALA A CA 1 1035 | ATOM 329 C C . ALA A 1 42 ? 26.257 25.969 -10.807 1.00 18.93 ? 42 ALA A C 1 1036 | ATOM 330 O O . ALA A 1 42 ? 26.645 26.686 -9.884 1.00 17.00 ? 42 ALA A O 1 1037 | ATOM 331 C CB . ALA A 1 42 ? 26.355 23.604 -9.998 1.00 22.79 ? 42 ALA A CB 1 1038 | ATOM 332 N N . THR A 1 43 ? 25.276 26.293 -11.643 1.00 18.30 ? 43 THR A N 1 1039 | ATOM 333 C CA . THR A 1 43 ? 24.441 27.490 -11.476 1.00 17.73 ? 43 THR A CA 1 1040 | ATOM 334 C C . THR A 1 43 ? 22.976 27.112 -11.714 1.00 19.61 ? 43 THR A C 1 1041 | ATOM 335 O O . THR A 1 43 ? 22.715 26.271 -12.594 1.00 22.06 ? 43 THR A O 1 1042 | ATOM 336 C CB . THR A 1 43 ? 24.814 28.728 -12.375 1.00 17.58 ? 43 THR A CB 1 1043 | ATOM 337 O OG1 . THR A 1 43 ? 24.555 28.321 -13.756 1.00 20.94 ? 43 THR A OG1 1 1044 | ATOM 338 C CG2 . THR A 1 43 ? 26.247 29.213 -12.184 1.00 18.26 ? 43 THR A CG2 1 1045 | ATOM 339 N N . ASN A 1 44 ? 22.088 27.742 -10.971 1.00 19.77 ? 44 ASN A N 1 1046 | ATOM 340 C CA . ASN A 1 44 ? 20.640 27.497 -11.108 1.00 19.51 ? 44 ASN A CA 1 1047 | ATOM 341 C C . ASN A 1 44 ? 19.903 28.842 -10.963 1.00 14.85 ? 44 ASN A C 1 1048 | ATOM 342 O O . ASN A 1 44 ? 20.169 29.600 -10.033 1.00 19.43 ? 44 ASN A O 1 1049 | ATOM 343 C CB . ASN A 1 44 ? 20.155 26.480 -10.080 1.00 19.93 ? 44 ASN A CB 1 1050 | ATOM 344 C CG . ASN A 1 44 ? 18.646 26.315 -10.115 1.00 22.01 ? 44 ASN A CG 1 1051 | ATOM 345 O OD1 . ASN A 1 44 ? 18.128 25.720 -11.078 1.00 29.53 ? 44 ASN A OD1 1 1052 | ATOM 346 N ND2 . ASN A 1 44 ? 17.906 26.927 -9.188 1.00 22.94 ? 44 ASN A ND2 1 1053 | ATOM 347 N N . ARG A 1 45 ? 19.058 29.117 -11.924 1.00 16.90 ? 45 ARG A N 1 1054 | ATOM 348 C CA . ARG A 1 45 ? 18.303 30.363 -12.015 1.00 18.37 ? 45 ARG A CA 1 1055 | ATOM 349 C C . ARG A 1 45 ? 16.955 30.163 -11.326 1.00 18.76 ? 45 ARG A C 1 1056 | ATOM 350 O O . ARG A 1 45 ? 16.396 29.062 -11.425 1.00 20.87 ? 45 ARG A O 1 1057 | ATOM 351 C CB . ARG A 1 45 ? 18.143 30.836 -13.462 1.00 19.30 ? 45 ARG A CB 1 1058 | ATOM 352 C CG . ARG A 1 45 ? 17.012 31.859 -13.557 1.00 23.98 ? 45 ARG A CG 1 1059 | ATOM 353 C CD . ARG A 1 45 ? 17.502 33.134 -12.930 1.00 23.36 ? 45 ARG A CD 1 1060 | ATOM 354 N NE . ARG A 1 45 ? 18.311 33.758 -13.981 1.00 29.56 ? 45 ARG A NE 1 1061 | ATOM 355 C CZ . ARG A 1 45 ? 17.620 34.271 -15.020 1.00 27.18 ? 45 ARG A CZ 1 1062 | ATOM 356 N NH1 . ARG A 1 45 ? 16.287 34.331 -15.098 1.00 31.99 ? 45 ARG A NH1 1 1063 | ATOM 357 N NH2 . ARG A 1 45 ? 18.374 34.698 -16.030 1.00 32.43 ? 45 ARG A NH2 1 1064 | ATOM 358 N N . ASN A 1 46 ? 16.553 31.171 -10.554 1.00 18.13 ? 46 ASN A N 1 1065 | ATOM 359 C CA . ASN A 1 46 ? 15.304 31.071 -9.782 1.00 20.10 ? 46 ASN A CA 1 1066 | ATOM 360 C C . ASN A 1 46 ? 14.261 32.063 -10.313 1.00 17.35 ? 46 ASN A C 1 1067 | ATOM 361 O O . ASN A 1 46 ? 14.617 33.104 -10.880 1.00 19.15 ? 46 ASN A O 1 1068 | ATOM 362 C CB . ASN A 1 46 ? 15.576 31.229 -8.295 1.00 20.05 ? 46 ASN A CB 1 1069 | ATOM 363 C CG . ASN A 1 46 ? 16.543 30.240 -7.679 1.00 20.12 ? 46 ASN A CG 1 1070 | ATOM 364 O OD1 . ASN A 1 46 ? 17.659 30.661 -7.346 1.00 21.21 ? 46 ASN A OD1 1 1071 | ATOM 365 N ND2 . ASN A 1 46 ? 16.125 28.975 -7.600 1.00 19.44 ? 46 ASN A ND2 1 1072 | ATOM 366 N N . THR A 1 47 ? 13.027 31.834 -9.887 1.00 19.96 ? 47 THR A N 1 1073 | ATOM 367 C CA . THR A 1 47 ? 11.871 32.654 -10.246 1.00 19.12 ? 47 THR A CA 1 1074 | ATOM 368 C C . THR A 1 47 ? 12.001 34.107 -9.810 1.00 19.44 ? 47 THR A C 1 1075 | ATOM 369 O O . THR A 1 47 ? 11.600 34.969 -10.606 1.00 23.16 ? 47 THR A O 1 1076 | ATOM 370 C CB . THR A 1 47 ? 10.499 32.017 -9.789 1.00 17.70 ? 47 THR A CB 1 1077 | ATOM 371 O OG1 . THR A 1 47 ? 10.507 32.195 -8.342 1.00 23.76 ? 47 THR A OG1 1 1078 | ATOM 372 C CG2 . THR A 1 47 ? 10.331 30.554 -10.188 1.00 22.66 ? 47 THR A CG2 1 1079 | ATOM 373 N N . ASP A 1 48 ? 12.625 34.377 -8.683 1.00 19.25 ? 48 ASP A N 1 1080 | ATOM 374 C CA . ASP A 1 48 ? 12.885 35.716 -8.168 1.00 17.33 ? 48 ASP A CA 1 1081 | ATOM 375 C C . ASP A 1 48 ? 14.010 36.505 -8.823 1.00 17.71 ? 48 ASP A C 1 1082 | ATOM 376 O O . ASP A 1 48 ? 14.246 37.621 -8.309 1.00 23.04 ? 48 ASP A O 1 1083 | ATOM 377 C CB . ASP A 1 48 ? 13.023 35.735 -6.640 1.00 18.02 ? 48 ASP A CB 1 1084 | ATOM 378 C CG . ASP A 1 48 ? 14.367 35.174 -6.168 1.00 17.88 ? 48 ASP A CG 1 1085 | ATOM 379 O OD1 . ASP A 1 48 ? 15.104 34.602 -6.991 1.00 18.55 ? 48 ASP A OD1 1 1086 | ATOM 380 O OD2 . ASP A 1 48 ? 14.750 35.442 -5.013 1.00 22.86 ? 48 ASP A OD2 1 1087 | ATOM 381 N N . GLY A 1 49 ? 14.650 36.018 -9.862 1.00 17.62 ? 49 GLY A N 1 1088 | ATOM 382 C CA . GLY A 1 49 ? 15.744 36.702 -10.546 1.00 17.27 ? 49 GLY A CA 1 1089 | ATOM 383 C C . GLY A 1 49 ? 17.147 36.315 -10.096 1.00 16.80 ? 49 GLY A C 1 1090 | ATOM 384 O O . GLY A 1 49 ? 18.168 36.688 -10.694 1.00 20.27 ? 49 GLY A O 1 1091 | ATOM 385 N N . SER A 1 50 ? 17.173 35.661 -8.930 1.00 19.61 ? 50 SER A N 1 1092 | ATOM 386 C CA . SER A 1 50 ? 18.435 35.225 -8.279 1.00 14.28 ? 50 SER A CA 1 1093 | ATOM 387 C C . SER A 1 50 ? 18.977 33.963 -8.941 1.00 18.09 ? 50 SER A C 1 1094 | ATOM 388 O O . SER A 1 50 ? 18.273 33.255 -9.697 1.00 16.76 ? 50 SER A O 1 1095 | ATOM 389 C CB . SER A 1 50 ? 18.272 35.089 -6.781 1.00 17.64 ? 50 SER A CB 1 1096 | ATOM 390 O OG . SER A 1 50 ? 17.530 33.930 -6.463 1.00 17.54 ? 50 SER A OG 1 1097 | ATOM 391 N N . THR A 1 51 ? 20.271 33.766 -8.734 1.00 16.00 ? 51 THR A N 1 1098 | ATOM 392 C CA . THR A 1 51 ? 20.970 32.557 -9.202 1.00 13.82 ? 51 THR A CA 1 1099 | ATOM 393 C C . THR A 1 51 ? 21.718 31.969 -8.000 1.00 14.58 ? 51 THR A C 1 1100 | ATOM 394 O O . THR A 1 51 ? 22.160 32.712 -7.119 1.00 13.28 ? 51 THR A O 1 1101 | ATOM 395 C CB . THR A 1 51 ? 21.904 32.908 -10.419 1.00 12.66 ? 51 THR A CB 1 1102 | ATOM 396 O OG1 . THR A 1 51 ? 21.099 33.576 -11.407 1.00 17.65 ? 51 THR A OG1 1 1103 | ATOM 397 C CG2 . THR A 1 51 ? 22.686 31.699 -10.952 1.00 14.39 ? 51 THR A CG2 1 1104 | ATOM 398 N N . ASP A 1 52 ? 21.708 30.650 -7.927 1.00 14.66 ? 52 ASP A N 1 1105 | ATOM 399 C CA . ASP A 1 52 ? 22.528 29.900 -6.959 1.00 13.43 ? 52 ASP A CA 1 1106 | ATOM 400 C C . ASP A 1 52 ? 23.843 29.488 -7.635 1.00 12.35 ? 52 ASP A C 1 1107 | ATOM 401 O O . ASP A 1 52 ? 23.847 29.066 -8.805 1.00 15.18 ? 52 ASP A O 1 1108 | ATOM 402 C CB . ASP A 1 52 ? 21.765 28.649 -6.554 1.00 14.12 ? 52 ASP A CB 1 1109 | ATOM 403 C CG . ASP A 1 52 ? 20.396 28.991 -6.002 1.00 20.03 ? 52 ASP A CG 1 1110 | ATOM 404 O OD1 . ASP A 1 52 ? 20.220 29.928 -5.237 1.00 21.30 ? 52 ASP A OD1 1 1111 | ATOM 405 O OD2 . ASP A 1 52 ? 19.517 28.144 -6.222 1.00 20.92 ? 52 ASP A OD2 1 1112 | ATOM 406 N N . TYR A 1 53 ? 24.924 29.734 -6.905 1.00 14.56 ? 53 TYR A N 1 1113 | ATOM 407 C CA . TYR A 1 53 ? 26.278 29.604 -7.450 1.00 13.61 ? 53 TYR A CA 1 1114 | ATOM 408 C C . TYR A 1 53 ? 27.161 28.595 -6.708 1.00 12.70 ? 53 TYR A C 1 1115 | ATOM 409 O O . TYR A 1 53 ? 27.289 28.606 -5.486 1.00 13.36 ? 53 TYR A O 1 1116 | ATOM 410 C CB . TYR A 1 53 ? 26.993 30.972 -7.489 1.00 12.10 ? 53 TYR A CB 1 1117 | ATOM 411 C CG . TYR A 1 53 ? 26.437 31.959 -8.487 1.00 11.48 ? 53 TYR A CG 1 1118 | ATOM 412 C CD1 . TYR A 1 53 ? 26.843 32.003 -9.821 1.00 17.21 ? 53 TYR A CD1 1 1119 | ATOM 413 C CD2 . TYR A 1 53 ? 25.510 32.907 -8.050 1.00 14.42 ? 53 TYR A CD2 1 1120 | ATOM 414 C CE1 . TYR A 1 53 ? 26.291 32.922 -10.717 1.00 17.40 ? 53 TYR A CE1 1 1121 | ATOM 415 C CE2 . TYR A 1 53 ? 24.907 33.803 -8.932 1.00 12.97 ? 53 TYR A CE2 1 1122 | ATOM 416 C CZ . TYR A 1 53 ? 25.357 33.847 -10.252 1.00 15.91 ? 53 TYR A CZ 1 1123 | ATOM 417 O OH . TYR A 1 53 ? 24.864 34.804 -11.094 1.00 19.31 ? 53 TYR A OH 1 1124 | ATOM 418 N N . GLY A 1 54 ? 27.751 27.721 -7.493 1.00 16.54 ? 54 GLY A N 1 1125 | ATOM 419 C CA . GLY A 1 54 ? 28.845 26.832 -7.121 1.00 15.67 ? 54 GLY A CA 1 1126 | ATOM 420 C C . GLY A 1 54 ? 28.499 25.601 -6.290 1.00 10.78 ? 54 GLY A C 1 1127 | ATOM 421 O O . GLY A 1 54 ? 27.339 25.155 -6.255 1.00 13.16 ? 54 GLY A O 1 1128 | ATOM 422 N N . ILE A 1 55 ? 29.560 25.088 -5.684 1.00 15.43 ? 55 ILE A N 1 1129 | ATOM 423 C CA . ILE A 1 55 ? 29.452 23.795 -4.994 1.00 14.01 ? 55 ILE A CA 1 1130 | ATOM 424 C C . ILE A 1 55 ? 28.424 23.748 -3.872 1.00 12.26 ? 55 ILE A C 1 1131 | ATOM 425 O O . ILE A 1 55 ? 27.770 22.697 -3.693 1.00 16.92 ? 55 ILE A O 1 1132 | ATOM 426 C CB . ILE A 1 55 ? 30.891 23.340 -4.563 1.00 16.64 ? 55 ILE A CB 1 1133 | ATOM 427 C CG1 . ILE A 1 55 ? 30.785 21.812 -4.319 1.00 17.00 ? 55 ILE A CG1 1 1134 | ATOM 428 C CG2 . ILE A 1 55 ? 31.396 24.210 -3.390 1.00 18.87 ? 55 ILE A CG2 1 1135 | ATOM 429 C CD1 . ILE A 1 55 ? 32.101 21.018 -4.339 1.00 20.60 ? 55 ILE A CD1 1 1136 | ATOM 430 N N . LEU A 1 56 ? 28.216 24.881 -3.236 1.00 12.85 ? 56 LEU A N 1 1137 | ATOM 431 C CA . LEU A 1 56 ? 27.173 24.998 -2.203 1.00 14.96 ? 56 LEU A CA 1 1138 | ATOM 432 C C . LEU A 1 56 ? 25.981 25.838 -2.659 1.00 11.08 ? 56 LEU A C 1 1139 | ATOM 433 O O . LEU A 1 56 ? 25.161 26.111 -1.774 1.00 16.40 ? 56 LEU A O 1 1140 | ATOM 434 C CB . LEU A 1 56 ? 27.816 25.424 -0.877 1.00 14.44 ? 56 LEU A CB 1 1141 | ATOM 435 C CG . LEU A 1 56 ? 28.692 24.348 -0.204 1.00 14.92 ? 56 LEU A CG 1 1142 | ATOM 436 C CD1 . LEU A 1 56 ? 29.331 24.997 1.008 1.00 18.78 ? 56 LEU A CD1 1 1143 | ATOM 437 C CD2 . LEU A 1 56 ? 27.808 23.177 0.192 1.00 19.47 ? 56 LEU A CD2 1 1144 | ATOM 438 N N . GLN A 1 57 ? 25.865 26.104 -3.946 1.00 14.17 ? 57 GLN A N 1 1145 | ATOM 439 C CA . GLN A 1 57 ? 24.668 26.785 -4.465 1.00 11.55 ? 57 GLN A CA 1 1146 | ATOM 440 C C . GLN A 1 57 ? 24.277 27.940 -3.558 1.00 15.09 ? 57 GLN A C 1 1147 | ATOM 441 O O . GLN A 1 57 ? 23.116 28.031 -3.094 1.00 15.28 ? 57 GLN A O 1 1148 | ATOM 442 C CB . GLN A 1 57 ? 23.521 25.765 -4.549 1.00 13.56 ? 57 GLN A CB 1 1149 | ATOM 443 C CG . GLN A 1 57 ? 23.733 24.790 -5.699 1.00 12.45 ? 57 GLN A CG 1 1150 | ATOM 444 C CD . GLN A 1 57 ? 23.684 25.440 -7.069 1.00 14.21 ? 57 GLN A CD 1 1151 | ATOM 445 O OE1 . GLN A 1 57 ? 22.574 25.602 -7.591 1.00 18.18 ? 57 GLN A OE1 1 1152 | ATOM 446 N NE2 . GLN A 1 57 ? 24.813 25.805 -7.651 1.00 14.86 ? 57 GLN A NE2 1 1153 | ATOM 447 N N . ILE A 1 58 ? 25.164 28.910 -3.428 1.00 14.04 ? 58 ILE A N 1 1154 | ATOM 448 C CA . ILE A 1 58 ? 24.930 30.118 -2.649 1.00 16.09 ? 58 ILE A CA 1 1155 | ATOM 449 C C . ILE A 1 58 ? 24.204 31.163 -3.504 1.00 11.19 ? 58 ILE A C 1 1156 | ATOM 450 O O . ILE A 1 58 ? 24.555 31.405 -4.667 1.00 14.34 ? 58 ILE A O 1 1157 | ATOM 451 C CB . ILE A 1 58 ? 26.301 30.665 -2.134 1.00 14.90 ? 58 ILE A CB 1 1158 | ATOM 452 C CG1 . ILE A 1 58 ? 26.751 29.724 -0.985 1.00 13.85 ? 58 ILE A CG1 1 1159 | ATOM 453 C CG2 . ILE A 1 58 ? 26.178 32.135 -1.693 1.00 15.47 ? 58 ILE A CG2 1 1160 | ATOM 454 C CD1 . ILE A 1 58 ? 28.246 29.954 -0.641 1.00 16.12 ? 58 ILE A CD1 1 1161 | ATOM 455 N N . ASN A 1 59 ? 23.145 31.671 -2.905 1.00 14.23 ? 59 ASN A N 1 1162 | ATOM 456 C CA . ASN A 1 59 ? 22.146 32.510 -3.590 1.00 10.60 ? 59 ASN A CA 1 1163 | ATOM 457 C C . ASN A 1 59 ? 22.550 33.974 -3.730 1.00 13.03 ? 59 ASN A C 1 1164 | ATOM 458 O O . ASN A 1 59 ? 22.917 34.607 -2.740 1.00 18.49 ? 59 ASN A O 1 1165 | ATOM 459 C CB . ASN A 1 59 ? 20.805 32.306 -2.884 1.00 15.76 ? 59 ASN A CB 1 1166 | ATOM 460 C CG . ASN A 1 59 ? 19.650 32.986 -3.588 1.00 15.71 ? 59 ASN A CG 1 1167 | ATOM 461 O OD1 . ASN A 1 59 ? 19.464 34.171 -3.244 1.00 18.79 ? 59 ASN A OD1 1 1168 | ATOM 462 N ND2 . ASN A 1 59 ? 19.155 32.320 -4.612 1.00 16.44 ? 59 ASN A ND2 1 1169 | ATOM 463 N N . SER A 1 60 ? 22.268 34.485 -4.941 1.00 11.71 ? 60 SER A N 1 1170 | ATOM 464 C CA . SER A 1 60 ? 22.570 35.910 -5.255 1.00 13.81 ? 60 SER A CA 1 1171 | ATOM 465 C C . SER A 1 60 ? 21.687 36.993 -4.642 1.00 15.28 ? 60 SER A C 1 1172 | ATOM 466 O O . SER A 1 60 ? 22.054 38.177 -4.774 1.00 17.67 ? 60 SER A O 1 1173 | ATOM 467 C CB . SER A 1 60 ? 22.643 36.139 -6.750 1.00 14.62 ? 60 SER A CB 1 1174 | ATOM 468 O OG . SER A 1 60 ? 21.432 36.007 -7.444 1.00 14.30 ? 60 SER A OG 1 1175 | ATOM 469 N N . ARG A 1 61 ? 20.526 36.660 -4.138 1.00 15.88 ? 61 ARG A N 1 1176 | ATOM 470 C CA . ARG A 1 61 ? 19.691 37.653 -3.434 1.00 18.54 ? 61 ARG A CA 1 1177 | ATOM 471 C C . ARG A 1 61 ? 20.277 38.108 -2.106 1.00 19.97 ? 61 ARG A C 1 1178 | ATOM 472 O O . ARG A 1 61 ? 20.282 39.333 -1.876 1.00 26.30 ? 61 ARG A O 1 1179 | ATOM 473 C CB . ARG A 1 61 ? 18.267 37.195 -3.250 1.00 18.00 ? 61 ARG A CB 1 1180 | ATOM 474 C CG . ARG A 1 61 ? 17.315 38.350 -2.959 1.00 20.10 ? 61 ARG A CG 1 1181 | ATOM 475 C CD . ARG A 1 61 ? 16.063 37.657 -2.503 1.00 26.00 ? 61 ARG A CD 1 1182 | ATOM 476 N NE . ARG A 1 61 ? 15.101 38.653 -2.063 1.00 29.28 ? 61 ARG A NE 1 1183 | ATOM 477 C CZ . ARG A 1 61 ? 13.794 38.351 -2.111 1.00 29.36 ? 61 ARG A CZ 1 1184 | ATOM 478 N NH1 . ARG A 1 61 ? 13.439 37.257 -2.784 1.00 26.50 ? 61 ARG A NH1 1 1185 | ATOM 479 N NH2 . ARG A 1 61 ? 12.925 39.249 -1.646 1.00 32.93 ? 61 ARG A NH2 1 1186 | ATOM 480 N N . TRP A 1 62 ? 20.773 37.202 -1.273 1.00 16.51 ? 62 TRP A N 1 1187 | ATOM 481 C CA . TRP A 1 62 ? 21.321 37.563 0.032 1.00 16.06 ? 62 TRP A CA 1 1188 | ATOM 482 C C . TRP A 1 62 ? 22.848 37.643 0.101 1.00 15.55 ? 62 TRP A C 1 1189 | ATOM 483 O O . TRP A 1 62 ? 23.323 38.396 0.968 1.00 18.96 ? 62 TRP A O 1 1190 | ATOM 484 C CB . TRP A 1 62 ? 20.833 36.611 1.134 1.00 17.91 ? 62 TRP A CB 1 1191 | ATOM 485 C CG . TRP A 1 62 ? 19.360 36.361 1.096 1.00 18.99 ? 62 TRP A CG 1 1192 | ATOM 486 C CD1 . TRP A 1 62 ? 18.719 35.247 0.643 1.00 20.47 ? 62 TRP A CD1 1 1193 | ATOM 487 C CD2 . TRP A 1 62 ? 18.326 37.305 1.427 1.00 20.79 ? 62 TRP A CD2 1 1194 | ATOM 488 N NE1 . TRP A 1 62 ? 17.360 35.457 0.609 1.00 21.70 ? 62 TRP A NE1 1 1195 | ATOM 489 C CE2 . TRP A 1 62 ? 17.090 36.696 1.096 1.00 21.11 ? 62 TRP A CE2 1 1196 | ATOM 490 C CE3 . TRP A 1 62 ? 18.333 38.584 1.965 1.00 19.84 ? 62 TRP A CE3 1 1197 | ATOM 491 C CZ2 . TRP A 1 62 ? 15.875 37.327 1.307 1.00 22.57 ? 62 TRP A CZ2 1 1198 | ATOM 492 C CZ3 . TRP A 1 62 ? 17.115 39.208 2.186 1.00 23.93 ? 62 TRP A CZ3 1 1199 | ATOM 493 C CH2 . TRP A 1 62 ? 15.906 38.611 1.814 1.00 19.55 ? 62 TRP A CH2 1 1200 | ATOM 494 N N . TRP A 1 63 ? 23.537 36.731 -0.584 1.00 16.01 ? 63 TRP A N 1 1201 | ATOM 495 C CA . TRP A 1 63 ? 24.906 36.398 -0.276 1.00 15.21 ? 63 TRP A CA 1 1202 | ATOM 496 C C . TRP A 1 63 ? 26.089 36.924 -1.052 1.00 15.84 ? 63 TRP A C 1 1203 | ATOM 497 O O . TRP A 1 63 ? 27.142 37.177 -0.432 1.00 19.13 ? 63 TRP A O 1 1204 | ATOM 498 C CB . TRP A 1 63 ? 25.068 34.919 0.112 1.00 15.47 ? 63 TRP A CB 1 1205 | ATOM 499 C CG . TRP A 1 63 ? 24.036 34.428 1.068 1.00 12.46 ? 63 TRP A CG 1 1206 | ATOM 500 C CD1 . TRP A 1 63 ? 22.959 33.620 0.777 1.00 16.95 ? 63 TRP A CD1 1 1207 | ATOM 501 C CD2 . TRP A 1 63 ? 23.919 34.728 2.450 1.00 13.27 ? 63 TRP A CD2 1 1208 | ATOM 502 N NE1 . TRP A 1 63 ? 22.243 33.344 1.899 1.00 17.64 ? 63 TRP A NE1 1 1209 | ATOM 503 C CE2 . TRP A 1 63 ? 22.761 34.067 2.931 1.00 17.28 ? 63 TRP A CE2 1 1210 | ATOM 504 C CE3 . TRP A 1 63 ? 24.694 35.480 3.323 1.00 15.25 ? 63 TRP A CE3 1 1211 | ATOM 505 C CZ2 . TRP A 1 63 ? 22.393 34.133 4.278 1.00 18.56 ? 63 TRP A CZ2 1 1212 | ATOM 506 C CZ3 . TRP A 1 63 ? 24.302 35.586 4.648 1.00 18.76 ? 63 TRP A CZ3 1 1213 | ATOM 507 C CH2 . TRP A 1 63 ? 23.179 34.910 5.117 1.00 19.36 ? 63 TRP A CH2 1 1214 | ATOM 508 N N . CYS A 1 64 ? 25.962 36.914 -2.353 1.00 17.00 ? 64 CYS A N 1 1215 | ATOM 509 C CA . CYS A 1 64 ? 26.985 37.433 -3.271 1.00 15.76 ? 64 CYS A CA 1 1216 | ATOM 510 C C . CYS A 1 64 ? 26.324 38.355 -4.286 1.00 15.97 ? 64 CYS A C 1 1217 | ATOM 511 O O . CYS A 1 64 ? 25.102 38.314 -4.475 1.00 13.75 ? 64 CYS A O 1 1218 | ATOM 512 C CB . CYS A 1 64 ? 27.638 36.265 -3.988 1.00 16.64 ? 64 CYS A CB 1 1219 | ATOM 513 S SG . CYS A 1 64 ? 26.562 35.233 -5.007 1.00 17.83 ? 64 CYS A SG 1 1220 | ATOM 514 N N . ASN A 1 65 ? 27.157 39.165 -4.908 1.00 17.73 ? 65 ASN A N 1 1221 | ATOM 515 C CA . ASN A 1 65 ? 26.700 40.134 -5.920 1.00 16.46 ? 65 ASN A CA 1 1222 | ATOM 516 C C . ASN A 1 65 ? 26.985 39.646 -7.342 1.00 13.16 ? 65 ASN A C 1 1223 | ATOM 517 O O . ASN A 1 65 ? 28.130 39.316 -7.647 1.00 15.95 ? 65 ASN A O 1 1224 | ATOM 518 C CB . ASN A 1 65 ? 27.381 41.492 -5.712 1.00 19.19 ? 65 ASN A CB 1 1225 | ATOM 519 C CG . ASN A 1 65 ? 26.910 42.423 -6.824 1.00 19.59 ? 65 ASN A CG 1 1226 | ATOM 520 O OD1 . ASN A 1 65 ? 25.736 42.559 -7.141 1.00 23.26 ? 65 ASN A OD1 1 1227 | ATOM 521 N ND2 . ASN A 1 65 ? 27.914 42.938 -7.527 1.00 25.56 ? 65 ASN A ND2 1 1228 | ATOM 522 N N . ASP A 1 66 ? 25.920 39.484 -8.116 1.00 15.60 ? 66 ASP A N 1 1229 | ATOM 523 C CA . ASP A 1 66 ? 26.102 39.180 -9.545 1.00 15.28 ? 66 ASP A CA 1 1230 | ATOM 524 C C . ASP A 1 66 ? 25.664 40.317 -10.460 1.00 15.23 ? 66 ASP A C 1 1231 | ATOM 525 O O . ASP A 1 66 ? 25.719 40.143 -11.673 1.00 17.91 ? 66 ASP A O 1 1232 | ATOM 526 C CB . ASP A 1 66 ? 25.462 37.858 -9.894 1.00 14.84 ? 66 ASP A CB 1 1233 | ATOM 527 C CG . ASP A 1 66 ? 23.951 37.903 -9.833 1.00 12.12 ? 66 ASP A CG 1 1234 | ATOM 528 O OD1 . ASP A 1 66 ? 23.288 38.898 -9.542 1.00 16.56 ? 66 ASP A OD1 1 1235 | ATOM 529 O OD2 . ASP A 1 66 ? 23.455 36.769 -10.048 1.00 16.91 ? 66 ASP A OD2 1 1236 | ATOM 530 N N . GLY A 1 67 ? 25.234 41.408 -9.860 1.00 18.13 ? 67 GLY A N 1 1237 | ATOM 531 C CA . GLY A 1 67 ? 24.817 42.607 -10.577 1.00 19.40 ? 67 GLY A CA 1 1238 | ATOM 532 C C . GLY A 1 67 ? 23.544 42.553 -11.401 1.00 20.37 ? 67 GLY A C 1 1239 | ATOM 533 O O . GLY A 1 67 ? 23.191 43.542 -12.055 1.00 18.23 ? 67 GLY A O 1 1240 | ATOM 534 N N . ARG A 1 68 ? 22.822 41.441 -11.348 1.00 18.79 ? 68 ARG A N 1 1241 | ATOM 535 C CA . ARG A 1 68 ? 21.560 41.308 -12.092 1.00 19.77 ? 68 ARG A CA 1 1242 | ATOM 536 C C . ARG A 1 68 ? 20.424 40.765 -11.243 1.00 18.48 ? 68 ARG A C 1 1243 | ATOM 537 O O . ARG A 1 68 ? 19.385 40.383 -11.795 1.00 21.54 ? 68 ARG A O 1 1244 | ATOM 538 C CB . ARG A 1 68 ? 21.746 40.454 -13.339 1.00 18.97 ? 68 ARG A CB 1 1245 | ATOM 539 C CG . ARG A 1 68 ? 22.197 39.048 -12.946 1.00 18.77 ? 68 ARG A CG 1 1246 | ATOM 540 C CD . ARG A 1 68 ? 22.477 38.187 -14.122 1.00 23.25 ? 68 ARG A CD 1 1247 | ATOM 541 N NE . ARG A 1 68 ? 21.439 37.201 -14.281 1.00 29.75 ? 68 ARG A NE 1 1248 | ATOM 542 C CZ . ARG A 1 68 ? 20.242 37.255 -14.855 1.00 28.71 ? 68 ARG A CZ 1 1249 | ATOM 543 N NH1 . ARG A 1 68 ? 19.503 38.311 -15.145 1.00 32.34 ? 68 ARG A NH1 1 1250 | ATOM 544 N NH2 . ARG A 1 68 ? 19.897 36.127 -15.497 1.00 33.10 ? 68 ARG A NH2 1 1251 | ATOM 545 N N . THR A 1 69 ? 20.590 40.896 -9.952 1.00 18.68 ? 69 THR A N 1 1252 | ATOM 546 C CA . THR A 1 69 ? 19.607 40.408 -8.973 1.00 20.02 ? 69 THR A CA 1 1253 | ATOM 547 C C . THR A 1 69 ? 18.994 41.597 -8.224 1.00 16.46 ? 69 THR A C 1 1254 | ATOM 548 O O . THR A 1 69 ? 19.683 42.241 -7.425 1.00 23.13 ? 69 THR A O 1 1255 | ATOM 549 C CB . THR A 1 69 ? 20.208 39.384 -7.910 1.00 19.66 ? 69 THR A CB 1 1256 | ATOM 550 O OG1 . THR A 1 69 ? 20.851 38.334 -8.715 1.00 19.19 ? 69 THR A OG1 1 1257 | ATOM 551 C CG2 . THR A 1 69 ? 19.123 38.863 -6.955 1.00 18.58 ? 69 THR A CG2 1 1258 | ATOM 552 N N . PRO A 1 70 ? 17.687 41.741 -8.418 1.00 20.50 ? 70 PRO A N 1 1259 | ATOM 553 C CA . PRO A 1 70 ? 16.953 42.824 -7.733 1.00 21.73 ? 70 PRO A CA 1 1260 | ATOM 554 C C . PRO A 1 70 ? 16.955 42.520 -6.242 1.00 22.11 ? 70 PRO A C 1 1261 | ATOM 555 O O . PRO A 1 70 ? 16.739 41.356 -5.886 1.00 27.13 ? 70 PRO A O 1 1262 | ATOM 556 C CB . PRO A 1 70 ? 15.557 42.749 -8.333 1.00 23.50 ? 70 PRO A CB 1 1263 | ATOM 557 C CG . PRO A 1 70 ? 15.759 42.092 -9.671 1.00 24.66 ? 70 PRO A CG 1 1264 | ATOM 558 C CD . PRO A 1 70 ? 16.887 41.095 -9.463 1.00 21.80 ? 70 PRO A CD 1 1265 | ATOM 559 N N . GLY A 1 71 ? 17.163 43.493 -5.401 1.00 21.67 ? 71 GLY A N 1 1266 | ATOM 560 C CA . GLY A 1 71 ? 17.135 43.383 -3.947 1.00 24.03 ? 71 GLY A CA 1 1267 | ATOM 561 C C . GLY A 1 71 ? 18.328 42.710 -3.287 1.00 26.98 ? 71 GLY A C 1 1268 | ATOM 562 O O . GLY A 1 71 ? 18.257 42.257 -2.126 1.00 32.77 ? 71 GLY A O 1 1269 | ATOM 563 N N . SER A 1 72 ? 19.418 42.627 -4.018 1.00 26.40 ? 72 SER A N 1 1270 | ATOM 564 C CA . SER A 1 72 ? 20.665 41.976 -3.588 1.00 26.94 ? 72 SER A CA 1 1271 | ATOM 565 C C . SER A 1 72 ? 21.139 42.582 -2.276 1.00 24.66 ? 72 SER A C 1 1272 | ATOM 566 O O . SER A 1 72 ? 21.055 43.819 -2.125 1.00 29.91 ? 72 SER A O 1 1273 | ATOM 567 C CB . SER A 1 72 ? 21.659 42.002 -4.737 1.00 25.16 ? 72 SER A CB 1 1274 | ATOM 568 O OG . SER A 1 72 ? 23.015 41.835 -4.343 1.00 32.21 ? 72 SER A OG 1 1275 | ATOM 569 N N . ARG A 1 73 ? 21.646 41.775 -1.369 1.00 22.51 ? 73 ARG A N 1 1276 | ATOM 570 C CA . ARG A 1 73 ? 22.254 42.196 -0.113 1.00 22.60 ? 73 ARG A CA 1 1277 | ATOM 571 C C . ARG A 1 73 ? 23.774 42.058 0.029 1.00 22.33 ? 73 ARG A C 1 1278 | ATOM 572 O O . ARG A 1 73 ? 24.425 42.749 0.849 1.00 27.92 ? 73 ARG A O 1 1279 | ATOM 573 C CB . ARG A 1 73 ? 21.615 41.555 1.127 1.00 20.14 ? 73 ARG A CB 1 1280 | ATOM 574 C CG . ARG A 1 73 ? 20.187 41.983 1.439 1.00 22.29 ? 73 ARG A CG 1 1281 | ATOM 575 C CD . ARG A 1 73 ? 20.209 43.299 2.123 1.00 26.95 ? 73 ARG A CD 1 1282 | ATOM 576 N NE . ARG A 1 73 ? 18.928 43.771 2.617 1.00 33.74 ? 73 ARG A NE 1 1283 | ATOM 577 C CZ . ARG A 1 73 ? 17.980 44.302 1.823 1.00 33.76 ? 73 ARG A CZ 1 1284 | ATOM 578 N NH1 . ARG A 1 73 ? 17.841 43.934 0.544 1.00 35.78 ? 73 ARG A NH1 1 1285 | ATOM 579 N NH2 . ARG A 1 73 ? 17.571 45.545 2.146 1.00 33.83 ? 73 ARG A NH2 1 1286 | ATOM 580 N N . ASN A 1 74 ? 24.346 41.143 -0.705 1.00 17.74 ? 74 ASN A N 1 1287 | ATOM 581 C CA . ASN A 1 74 ? 25.780 40.833 -0.695 1.00 18.87 ? 74 ASN A CA 1 1288 | ATOM 582 C C . ASN A 1 74 ? 26.315 40.718 0.731 1.00 16.22 ? 74 ASN A C 1 1289 | ATOM 583 O O . ASN A 1 74 ? 27.255 41.471 1.060 1.00 20.87 ? 74 ASN A O 1 1290 | ATOM 584 C CB . ASN A 1 74 ? 26.565 41.786 -1.589 1.00 19.51 ? 74 ASN A CB 1 1291 | ATOM 585 C CG . ASN A 1 74 ? 27.982 41.328 -1.909 1.00 16.31 ? 74 ASN A CG 1 1292 | ATOM 586 O OD1 . ASN A 1 74 ? 28.318 40.169 -1.652 1.00 18.61 ? 74 ASN A OD1 1 1293 | ATOM 587 N ND2 . ASN A 1 74 ? 28.838 42.192 -2.436 1.00 19.22 ? 74 ASN A ND2 1 1294 | ATOM 588 N N . LEU A 1 75 ? 25.723 39.860 1.544 1.00 15.25 ? 75 LEU A N 1 1295 | ATOM 589 C CA . LEU A 1 75 ? 26.153 39.690 2.930 1.00 14.82 ? 75 LEU A CA 1 1296 | ATOM 590 C C . LEU A 1 75 ? 27.518 39.011 3.085 1.00 16.78 ? 75 LEU A C 1 1297 | ATOM 591 O O . LEU A 1 75 ? 28.167 39.197 4.141 1.00 22.00 ? 75 LEU A O 1 1298 | ATOM 592 C CB . LEU A 1 75 ? 25.009 39.055 3.733 1.00 16.64 ? 75 LEU A CB 1 1299 | ATOM 593 C CG . LEU A 1 75 ? 23.815 39.998 3.979 1.00 17.08 ? 75 LEU A CG 1 1300 | ATOM 594 C CD1 . LEU A 1 75 ? 22.574 39.193 4.336 1.00 25.82 ? 75 LEU A CD1 1 1301 | ATOM 595 C CD2 . LEU A 1 75 ? 24.156 40.969 5.110 1.00 20.95 ? 75 LEU A CD2 1 1302 | ATOM 596 N N . CYS A 1 76 ? 27.973 38.312 2.061 1.00 17.66 ? 76 CYS A N 1 1303 | ATOM 597 C CA . CYS A 1 76 ? 29.299 37.680 2.111 1.00 16.46 ? 76 CYS A CA 1 1304 | ATOM 598 C C . CYS A 1 76 ? 30.390 38.598 1.589 1.00 15.66 ? 76 CYS A C 1 1305 | ATOM 599 O O . CYS A 1 76 ? 31.573 38.229 1.568 1.00 17.59 ? 76 CYS A O 1 1306 | ATOM 600 C CB . CYS A 1 76 ? 29.396 36.303 1.477 1.00 17.61 ? 76 CYS A CB 1 1307 | ATOM 601 S SG . CYS A 1 76 ? 28.595 34.961 2.361 1.00 18.07 ? 76 CYS A SG 1 1308 | ATOM 602 N N . ASN A 1 77 ? 29.964 39.681 0.971 1.00 18.55 ? 77 ASN A N 1 1309 | ATOM 603 C CA . ASN A 1 77 ? 30.827 40.725 0.395 1.00 19.18 ? 77 ASN A CA 1 1310 | ATOM 604 C C . ASN A 1 77 ? 31.711 40.163 -0.702 1.00 16.58 ? 77 ASN A C 1 1311 | ATOM 605 O O . ASN A 1 77 ? 32.947 40.331 -0.689 1.00 21.61 ? 77 ASN A O 1 1312 | ATOM 606 C CB . ASN A 1 77 ? 31.589 41.488 1.483 1.00 17.72 ? 77 ASN A CB 1 1313 | ATOM 607 C CG . ASN A 1 77 ? 32.126 42.812 0.957 1.00 20.20 ? 77 ASN A CG 1 1314 | ATOM 608 O OD1 . ASN A 1 77 ? 31.351 43.589 0.396 1.00 28.77 ? 77 ASN A OD1 1 1315 | ATOM 609 N ND2 . ASN A 1 77 ? 33.430 43.012 1.047 1.00 27.05 ? 77 ASN A ND2 1 1316 | ATOM 610 N N . ILE A 1 78 ? 31.149 39.408 -1.616 1.00 18.88 ? 78 ILE A N 1 1317 | ATOM 611 C CA . ILE A 1 78 ? 31.904 38.780 -2.713 1.00 20.14 ? 78 ILE A CA 1 1318 | ATOM 612 C C . ILE A 1 78 ? 31.099 38.850 -4.013 1.00 17.08 ? 78 ILE A C 1 1319 | ATOM 613 O O . ILE A 1 78 ? 29.864 38.688 -3.972 1.00 16.28 ? 78 ILE A O 1 1320 | ATOM 614 C CB . ILE A 1 78 ? 32.183 37.255 -2.384 1.00 19.93 ? 78 ILE A CB 1 1321 | ATOM 615 C CG1 . ILE A 1 78 ? 30.882 36.639 -1.851 1.00 21.17 ? 78 ILE A CG1 1 1322 | ATOM 616 C CG2 . ILE A 1 78 ? 33.437 37.003 -1.524 1.00 24.25 ? 78 ILE A CG2 1 1323 | ATOM 617 C CD1 . ILE A 1 78 ? 30.936 35.120 -1.546 1.00 25.54 ? 78 ILE A CD1 1 1324 | ATOM 618 N N . PRO A 1 79 ? 31.828 38.795 -5.108 1.00 16.64 ? 79 PRO A N 1 1325 | ATOM 619 C CA . PRO A 1 79 ? 31.195 38.634 -6.421 1.00 19.12 ? 79 PRO A CA 1 1326 | ATOM 620 C C . PRO A 1 79 ? 30.792 37.146 -6.446 1.00 14.71 ? 79 PRO A C 1 1327 | ATOM 621 O O . PRO A 1 79 ? 31.576 36.273 -6.005 1.00 17.48 ? 79 PRO A O 1 1328 | ATOM 622 C CB . PRO A 1 79 ? 32.261 38.967 -7.445 1.00 18.74 ? 79 PRO A CB 1 1329 | ATOM 623 C CG . PRO A 1 79 ? 33.555 39.029 -6.710 1.00 18.97 ? 79 PRO A CG 1 1330 | ATOM 624 C CD . PRO A 1 79 ? 33.276 39.023 -5.215 1.00 16.79 ? 79 PRO A CD 1 1331 | ATOM 625 N N . CYS A 1 80 ? 29.629 36.908 -7.033 1.00 13.55 ? 80 CYS A N 1 1332 | ATOM 626 C CA . CYS A 1 80 ? 29.167 35.522 -7.236 1.00 14.33 ? 80 CYS A CA 1 1333 | ATOM 627 C C . CYS A 1 80 ? 30.150 34.716 -8.073 1.00 13.92 ? 80 CYS A C 1 1334 | ATOM 628 O O . CYS A 1 80 ? 30.214 33.484 -7.880 1.00 16.74 ? 80 CYS A O 1 1335 | ATOM 629 C CB . CYS A 1 80 ? 27.749 35.338 -7.747 1.00 16.10 ? 80 CYS A CB 1 1336 | ATOM 630 S SG . CYS A 1 80 ? 26.471 36.160 -6.762 1.00 16.97 ? 80 CYS A SG 1 1337 | ATOM 631 N N . SER A 1 81 ? 30.769 35.294 -9.083 1.00 15.04 ? 81 SER A N 1 1338 | ATOM 632 C CA . SER A 1 81 ? 31.775 34.671 -9.933 1.00 15.64 ? 81 SER A CA 1 1339 | ATOM 633 C C . SER A 1 81 ? 32.907 34.027 -9.109 1.00 14.90 ? 81 SER A C 1 1340 | ATOM 634 O O . SER A 1 81 ? 33.338 32.939 -9.561 1.00 21.08 ? 81 SER A O 1 1341 | ATOM 635 C CB . SER A 1 81 ? 32.381 35.643 -10.953 1.00 18.65 ? 81 SER A CB 1 1342 | ATOM 636 O OG . SER A 1 81 ? 33.035 36.681 -10.235 1.00 20.86 ? 81 SER A OG 1 1343 | ATOM 637 N N . ALA A 1 82 ? 33.226 34.572 -7.950 1.00 15.59 ? 82 ALA A N 1 1344 | ATOM 638 C CA . ALA A 1 82 ? 34.272 33.963 -7.107 1.00 18.01 ? 82 ALA A CA 1 1345 | ATOM 639 C C . ALA A 1 82 ? 33.869 32.604 -6.540 1.00 18.75 ? 82 ALA A C 1 1346 | ATOM 640 O O . ALA A 1 82 ? 34.703 31.798 -6.081 1.00 19.60 ? 82 ALA A O 1 1347 | ATOM 641 C CB . ALA A 1 82 ? 34.722 34.930 -6.020 1.00 20.54 ? 82 ALA A CB 1 1348 | ATOM 642 N N . LEU A 1 83 ? 32.571 32.338 -6.519 1.00 15.36 ? 83 LEU A N 1 1349 | ATOM 643 C CA . LEU A 1 83 ? 31.973 31.093 -6.042 1.00 18.66 ? 83 LEU A CA 1 1350 | ATOM 644 C C . LEU A 1 83 ? 32.060 29.962 -7.049 1.00 17.84 ? 83 LEU A C 1 1351 | ATOM 645 O O . LEU A 1 83 ? 31.671 28.815 -6.739 1.00 21.50 ? 83 LEU A O 1 1352 | ATOM 646 C CB . LEU A 1 83 ? 30.618 31.424 -5.431 1.00 17.11 ? 83 LEU A CB 1 1353 | ATOM 647 C CG . LEU A 1 83 ? 30.511 32.364 -4.244 1.00 16.65 ? 83 LEU A CG 1 1354 | ATOM 648 C CD1 . LEU A 1 83 ? 29.040 32.573 -3.857 1.00 18.78 ? 83 LEU A CD1 1 1355 | ATOM 649 C CD2 . LEU A 1 83 ? 31.277 31.872 -3.020 1.00 20.62 ? 83 LEU A CD2 1 1356 | ATOM 650 N N . LEU A 1 84 ? 32.473 30.271 -8.267 1.00 17.31 ? 84 LEU A N 1 1357 | ATOM 651 C CA . LEU A 1 84 ? 32.610 29.295 -9.347 1.00 16.38 ? 84 LEU A CA 1 1358 | ATOM 652 C C . LEU A 1 84 ? 34.047 28.841 -9.570 1.00 19.37 ? 84 LEU A C 1 1359 | ATOM 653 O O . LEU A 1 84 ? 34.334 28.243 -10.622 1.00 23.48 ? 84 LEU A O 1 1360 | ATOM 654 C CB . LEU A 1 84 ? 31.914 29.793 -10.614 1.00 20.87 ? 84 LEU A CB 1 1361 | ATOM 655 C CG . LEU A 1 84 ? 30.446 30.183 -10.573 1.00 14.26 ? 84 LEU A CG 1 1362 | ATOM 656 C CD1 . LEU A 1 84 ? 30.014 30.771 -11.916 1.00 21.15 ? 84 LEU A CD1 1 1363 | ATOM 657 C CD2 . LEU A 1 84 ? 29.597 28.942 -10.329 1.00 18.96 ? 84 LEU A CD2 1 1364 | ATOM 658 N N . SER A 1 85 ? 34.942 29.197 -8.676 1.00 21.00 ? 85 SER A N 1 1365 | ATOM 659 C CA . SER A 1 85 ? 36.340 28.754 -8.727 1.00 20.86 ? 85 SER A CA 1 1366 | ATOM 660 C C . SER A 1 85 ? 36.474 27.245 -8.497 1.00 19.65 ? 85 SER A C 1 1367 | ATOM 661 O O . SER A 1 85 ? 35.765 26.640 -7.681 1.00 20.62 ? 85 SER A O 1 1368 | ATOM 662 C CB . SER A 1 85 ? 37.109 29.482 -7.633 1.00 20.91 ? 85 SER A CB 1 1369 | ATOM 663 O OG . SER A 1 85 ? 38.484 29.212 -7.834 1.00 26.88 ? 85 SER A OG 1 1370 | ATOM 664 N N . SER A 1 86 ? 37.619 26.742 -8.943 1.00 22.57 ? 86 SER A N 1 1371 | ATOM 665 C CA . SER A 1 86 ? 38.008 25.343 -8.700 1.00 20.44 ? 86 SER A CA 1 1372 | ATOM 666 C C . SER A 1 86 ? 38.388 25.153 -7.233 1.00 19.98 ? 86 SER A C 1 1373 | ATOM 667 O O . SER A 1 86 ? 38.314 24.055 -6.671 1.00 23.62 ? 86 SER A O 1 1374 | ATOM 668 C CB . SER A 1 86 ? 39.107 24.868 -9.650 1.00 23.76 ? 86 SER A CB 1 1375 | ATOM 669 O OG . SER A 1 86 ? 38.401 24.215 -10.691 1.00 30.29 ? 86 SER A OG 1 1376 | ATOM 670 N N . ASP A 1 87 ? 38.846 26.244 -6.668 1.00 19.74 ? 87 ASP A N 1 1377 | ATOM 671 C CA . ASP A 1 87 ? 39.282 26.393 -5.271 1.00 18.72 ? 87 ASP A CA 1 1378 | ATOM 672 C C . ASP A 1 87 ? 37.999 26.657 -4.471 1.00 17.93 ? 87 ASP A C 1 1379 | ATOM 673 O O . ASP A 1 87 ? 37.490 27.762 -4.712 1.00 20.06 ? 87 ASP A O 1 1380 | ATOM 674 C CB . ASP A 1 87 ? 40.221 27.607 -5.212 1.00 21.65 ? 87 ASP A CB 1 1381 | ATOM 675 C CG . ASP A 1 87 ? 40.762 28.041 -3.869 1.00 23.98 ? 87 ASP A CG 1 1382 | ATOM 676 O OD1 . ASP A 1 87 ? 40.335 27.702 -2.742 1.00 26.26 ? 87 ASP A OD1 1 1383 | ATOM 677 O OD2 . ASP A 1 87 ? 41.785 28.802 -3.933 1.00 32.04 ? 87 ASP A OD2 1 1384 | ATOM 678 N N . ILE A 1 88 ? 37.732 25.850 -3.461 1.00 15.96 ? 88 ILE A N 1 1385 | ATOM 679 C CA . ILE A 1 88 ? 36.515 26.089 -2.658 1.00 16.22 ? 88 ILE A CA 1 1386 | ATOM 680 C C . ILE A 1 88 ? 36.582 27.142 -1.563 1.00 14.43 ? 88 ILE A C 1 1387 | ATOM 681 O O . ILE A 1 88 ? 35.600 27.315 -0.801 1.00 16.28 ? 88 ILE A O 1 1388 | ATOM 682 C CB . ILE A 1 88 ? 35.993 24.736 -2.046 1.00 16.45 ? 88 ILE A CB 1 1389 | ATOM 683 C CG1 . ILE A 1 88 ? 36.920 24.200 -0.934 1.00 15.71 ? 88 ILE A CG1 1 1390 | ATOM 684 C CG2 . ILE A 1 88 ? 35.587 23.743 -3.163 1.00 19.87 ? 88 ILE A CG2 1 1391 | ATOM 685 C CD1 . ILE A 1 88 ? 36.363 23.226 0.137 1.00 17.47 ? 88 ILE A CD1 1 1392 | ATOM 686 N N . THR A 1 89 ? 37.742 27.786 -1.369 1.00 14.21 ? 89 THR A N 1 1393 | ATOM 687 C CA . THR A 1 89 ? 37.913 28.772 -0.306 1.00 16.87 ? 89 THR A CA 1 1394 | ATOM 688 C C . THR A 1 89 ? 36.736 29.761 -0.161 1.00 11.06 ? 89 THR A C 1 1395 | ATOM 689 O O . THR A 1 89 ? 36.341 29.983 1.000 1.00 13.83 ? 89 THR A O 1 1396 | ATOM 690 C CB . THR A 1 89 ? 39.267 29.591 -0.423 1.00 18.61 ? 89 THR A CB 1 1397 | ATOM 691 O OG1 . THR A 1 89 ? 40.339 28.592 -0.514 1.00 20.24 ? 89 THR A OG1 1 1398 | ATOM 692 C CG2 . THR A 1 89 ? 39.419 30.553 0.766 1.00 17.79 ? 89 THR A CG2 1 1399 | ATOM 693 N N . ALA A 1 90 ? 36.507 30.482 -1.242 1.00 17.37 ? 90 ALA A N 1 1400 | ATOM 694 C CA . ALA A 1 90 ? 35.479 31.555 -1.244 1.00 16.63 ? 90 ALA A CA 1 1401 | ATOM 695 C C . ALA A 1 90 ? 34.125 31.066 -0.735 1.00 14.09 ? 90 ALA A C 1 1402 | ATOM 696 O O . ALA A 1 90 ? 33.366 31.671 0.065 1.00 15.68 ? 90 ALA A O 1 1403 | ATOM 697 C CB . ALA A 1 90 ? 35.366 32.212 -2.617 1.00 17.13 ? 90 ALA A CB 1 1404 | ATOM 698 N N . SER A 1 91 ? 33.746 29.919 -1.296 1.00 13.62 ? 91 SER A N 1 1405 | ATOM 699 C CA . SER A 1 91 ? 32.494 29.220 -1.024 1.00 11.35 ? 91 SER A CA 1 1406 | ATOM 700 C C . SER A 1 91 ? 32.429 28.817 0.467 1.00 11.70 ? 91 SER A C 1 1407 | ATOM 701 O O . SER A 1 91 ? 31.407 29.057 1.110 1.00 14.31 ? 91 SER A O 1 1408 | ATOM 702 C CB . SER A 1 91 ? 32.282 28.035 -1.917 1.00 13.48 ? 91 SER A CB 1 1409 | ATOM 703 O OG . SER A 1 91 ? 32.020 28.335 -3.260 1.00 14.66 ? 91 SER A OG 1 1410 | ATOM 704 N N . VAL A 1 92 ? 33.502 28.211 0.953 1.00 13.17 ? 92 VAL A N 1 1411 | ATOM 705 C CA . VAL A 1 92 ? 33.595 27.846 2.381 1.00 13.44 ? 92 VAL A CA 1 1412 | ATOM 706 C C . VAL A 1 92 ? 33.477 29.105 3.261 1.00 12.00 ? 92 VAL A C 1 1413 | ATOM 707 O O . VAL A 1 92 ? 32.716 29.020 4.244 1.00 13.83 ? 92 VAL A O 1 1414 | ATOM 708 C CB . VAL A 1 92 ? 34.890 27.038 2.650 1.00 11.69 ? 92 VAL A CB 1 1415 | ATOM 709 C CG1 . VAL A 1 92 ? 35.125 26.987 4.151 1.00 16.05 ? 92 VAL A CG1 1 1416 | ATOM 710 C CG2 . VAL A 1 92 ? 34.776 25.672 2.013 1.00 15.64 ? 92 VAL A CG2 1 1417 | ATOM 711 N N . ASN A 1 93 ? 34.199 30.163 2.912 1.00 15.12 ? 93 ASN A N 1 1418 | ATOM 712 C CA . ASN A 1 93 ? 34.160 31.413 3.685 1.00 15.10 ? 93 ASN A CA 1 1419 | ATOM 713 C C . ASN A 1 93 ? 32.747 32.034 3.803 1.00 9.80 ? 93 ASN A C 1 1420 | ATOM 714 O O . ASN A 1 93 ? 32.361 32.393 4.908 1.00 16.51 ? 93 ASN A O 1 1421 | ATOM 715 C CB . ASN A 1 93 ? 35.168 32.472 3.247 1.00 16.33 ? 93 ASN A CB 1 1422 | ATOM 716 C CG . ASN A 1 93 ? 36.582 32.083 3.642 1.00 19.02 ? 93 ASN A CG 1 1423 | ATOM 717 O OD1 . ASN A 1 93 ? 37.546 32.671 3.120 1.00 29.57 ? 93 ASN A OD1 1 1424 | ATOM 718 N ND2 . ASN A 1 93 ? 36.710 31.188 4.631 1.00 24.29 ? 93 ASN A ND2 1 1425 | ATOM 719 N N . CYS A 1 94 ? 32.096 31.996 2.670 1.00 15.72 ? 94 CYS A N 1 1426 | ATOM 720 C CA . CYS A 1 94 ? 30.695 32.449 2.633 1.00 13.58 ? 94 CYS A CA 1 1427 | ATOM 721 C C . CYS A 1 94 ? 29.778 31.527 3.424 1.00 13.05 ? 94 CYS A C 1 1428 | ATOM 722 O O . CYS A 1 94 ? 28.973 32.025 4.236 1.00 16.42 ? 94 CYS A O 1 1429 | ATOM 723 C CB . CYS A 1 94 ? 30.291 32.704 1.185 1.00 12.05 ? 94 CYS A CB 1 1430 | ATOM 724 S SG . CYS A 1 94 ? 28.644 33.431 1.046 1.00 15.81 ? 94 CYS A SG 1 1431 | ATOM 725 N N . ALA A 1 95 ? 29.945 30.225 3.263 1.00 13.56 ? 95 ALA A N 1 1432 | ATOM 726 C CA . ALA A 1 95 ? 29.134 29.227 3.969 1.00 15.63 ? 95 ALA A CA 1 1433 | ATOM 727 C C . ALA A 1 95 ? 29.236 29.330 5.491 1.00 10.80 ? 95 ALA A C 1 1434 | ATOM 728 O O . ALA A 1 95 ? 28.222 29.180 6.179 1.00 12.93 ? 95 ALA A O 1 1435 | ATOM 729 C CB . ALA A 1 95 ? 29.495 27.794 3.612 1.00 14.09 ? 95 ALA A CB 1 1436 | ATOM 730 N N . LYS A 1 96 ? 30.424 29.628 5.987 1.00 11.19 ? 96 LYS A N 1 1437 | ATOM 731 C CA . LYS A 1 96 ? 30.627 29.912 7.419 1.00 13.27 ? 96 LYS A CA 1 1438 | ATOM 732 C C . LYS A 1 96 ? 29.802 31.115 7.906 1.00 13.38 ? 96 LYS A C 1 1439 | ATOM 733 O O . LYS A 1 96 ? 29.296 31.011 9.027 1.00 15.75 ? 96 LYS A O 1 1440 | ATOM 734 C CB . LYS A 1 96 ? 32.100 30.112 7.775 1.00 12.67 ? 96 LYS A CB 1 1441 | ATOM 735 C CG . LYS A 1 96 ? 32.874 28.792 7.697 1.00 11.93 ? 96 LYS A CG 1 1442 | ATOM 736 C CD . LYS A 1 96 ? 34.358 29.071 7.879 1.00 15.55 ? 96 LYS A CD 1 1443 | ATOM 737 C CE . LYS A 1 96 ? 35.205 27.816 7.938 1.00 18.03 ? 96 LYS A CE 1 1444 | ATOM 738 N NZ . LYS A 1 96 ? 36.610 28.242 8.169 1.00 20.72 ? 96 LYS A NZ 1 1445 | ATOM 739 N N . LYS A 1 97 ? 29.660 32.101 7.049 1.00 12.90 ? 97 LYS A N 1 1446 | ATOM 740 C CA . LYS A 1 97 ? 28.811 33.263 7.379 1.00 16.43 ? 97 LYS A CA 1 1447 | ATOM 741 C C . LYS A 1 97 ? 27.333 32.905 7.386 1.00 18.88 ? 97 LYS A C 1 1448 | ATOM 742 O O . LYS A 1 97 ? 26.570 33.318 8.272 1.00 19.20 ? 97 LYS A O 1 1449 | ATOM 743 C CB . LYS A 1 97 ? 29.087 34.456 6.470 1.00 18.97 ? 97 LYS A CB 1 1450 | ATOM 744 C CG . LYS A 1 97 ? 30.537 34.927 6.563 1.00 19.81 ? 97 LYS A CG 1 1451 | ATOM 745 C CD . LYS A 1 97 ? 30.841 36.073 5.610 1.00 22.00 ? 97 LYS A CD 1 1452 | ATOM 746 C CE . LYS A 1 97 ? 32.340 36.293 5.510 1.00 23.71 ? 97 LYS A CE 1 1453 | ATOM 747 N NZ . LYS A 1 97 ? 32.569 37.524 4.708 1.00 29.75 ? 97 LYS A NZ 1 1454 | ATOM 748 N N . ILE A 1 98 ? 26.897 32.127 6.416 1.00 15.72 ? 98 ILE A N 1 1455 | ATOM 749 C CA . ILE A 1 98 ? 25.520 31.693 6.266 1.00 16.36 ? 98 ILE A CA 1 1456 | ATOM 750 C C . ILE A 1 98 ? 25.030 30.871 7.453 1.00 16.70 ? 98 ILE A C 1 1457 | ATOM 751 O O . ILE A 1 98 ? 24.059 31.254 8.126 1.00 18.80 ? 98 ILE A O 1 1458 | ATOM 752 C CB . ILE A 1 98 ? 25.307 30.997 4.896 1.00 15.14 ? 98 ILE A CB 1 1459 | ATOM 753 C CG1 . ILE A 1 98 ? 25.643 31.910 3.702 1.00 13.63 ? 98 ILE A CG1 1 1460 | ATOM 754 C CG2 . ILE A 1 98 ? 23.887 30.386 4.817 1.00 15.62 ? 98 ILE A CG2 1 1461 | ATOM 755 C CD1 . ILE A 1 98 ? 25.620 31.204 2.321 1.00 17.82 ? 98 ILE A CD1 1 1462 | ATOM 756 N N . VAL A 1 99 ? 25.875 29.966 7.915 1.00 16.73 ? 99 VAL A N 1 1463 | ATOM 757 C CA . VAL A 1 99 ? 25.488 29.009 8.955 1.00 18.71 ? 99 VAL A CA 1 1464 | ATOM 758 C C . VAL A 1 99 ? 25.431 29.697 10.316 1.00 20.36 ? 99 VAL A C 1 1465 | ATOM 759 O O . VAL A 1 99 ? 24.737 29.212 11.233 1.00 25.30 ? 99 VAL A O 1 1466 | ATOM 760 C CB . VAL A 1 99 ? 26.398 27.774 8.859 1.00 16.94 ? 99 VAL A CB 1 1467 | ATOM 761 C CG1 . VAL A 1 99 ? 27.811 28.138 9.279 1.00 19.19 ? 99 VAL A CG1 1 1468 | ATOM 762 C CG2 . VAL A 1 99 ? 25.834 26.594 9.632 1.00 18.97 ? 99 VAL A CG2 1 1469 | ATOM 763 N N . SER A 1 100 ? 26.205 30.752 10.409 1.00 17.04 ? 100 SER A N 1 1470 | ATOM 764 C CA . SER A 1 100 ? 26.297 31.529 11.650 1.00 23.81 ? 100 SER A CA 1 1471 | ATOM 765 C C . SER A 1 100 ? 25.124 32.495 11.765 1.00 24.03 ? 100 SER A C 1 1472 | ATOM 766 O O . SER A 1 100 ? 24.995 33.131 12.820 1.00 28.66 ? 100 SER A O 1 1473 | ATOM 767 C CB . SER A 1 100 ? 27.647 32.194 11.723 1.00 19.71 ? 100 SER A CB 1 1474 | ATOM 768 O OG . SER A 1 100 ? 28.714 31.264 11.818 1.00 25.04 ? 100 SER A OG 1 1475 | ATOM 769 N N . ASP A 1 101 ? 24.307 32.599 10.750 1.00 25.78 ? 101 ASP A N 1 1476 | ATOM 770 C CA . ASP A 1 101 ? 23.162 33.495 10.650 1.00 26.98 ? 101 ASP A CA 1 1477 | ATOM 771 C C . ASP A 1 101 ? 21.924 33.183 11.481 1.00 28.34 ? 101 ASP A C 1 1478 | ATOM 772 O O . ASP A 1 101 ? 21.132 34.143 11.678 1.00 31.88 ? 101 ASP A O 1 1479 | ATOM 773 C CB . ASP A 1 101 ? 22.806 33.854 9.207 1.00 27.75 ? 101 ASP A CB 1 1480 | ATOM 774 C CG . ASP A 1 101 ? 22.426 35.320 9.009 1.00 30.86 ? 101 ASP A CG 1 1481 | ATOM 775 O OD1 . ASP A 1 101 ? 23.248 36.223 9.266 1.00 34.67 ? 101 ASP A OD1 1 1482 | ATOM 776 O OD2 . ASP A 1 101 ? 21.276 35.519 8.551 1.00 32.70 ? 101 ASP A OD2 1 1483 | ATOM 777 N N . GLY A 1 102 ? 21.723 31.942 11.887 1.00 28.87 ? 102 GLY A N 1 1484 | ATOM 778 C CA . GLY A 1 102 ? 20.622 31.656 12.823 1.00 30.67 ? 102 GLY A CA 1 1485 | ATOM 779 C C . GLY A 1 102 ? 19.812 30.413 12.505 1.00 27.92 ? 102 GLY A C 1 1486 | ATOM 780 O O . GLY A 1 102 ? 19.195 29.898 13.458 1.00 30.42 ? 102 GLY A O 1 1487 | ATOM 781 N N . ASN A 1 103 ? 19.805 30.005 11.244 1.00 29.26 ? 103 ASN A N 1 1488 | ATOM 782 C CA . ASN A 1 103 ? 19.076 28.799 10.848 1.00 25.22 ? 103 ASN A CA 1 1489 | ATOM 783 C C . ASN A 1 103 ? 19.990 27.600 10.597 1.00 22.06 ? 103 ASN A C 1 1490 | ATOM 784 O O . ASN A 1 103 ? 19.472 26.579 10.117 1.00 24.23 ? 103 ASN A O 1 1491 | ATOM 785 C CB . ASN A 1 103 ? 17.976 29.046 9.824 1.00 24.87 ? 103 ASN A CB 1 1492 | ATOM 786 C CG . ASN A 1 103 ? 16.708 28.245 10.063 1.00 27.08 ? 103 ASN A CG 1 1493 | ATOM 787 O OD1 . ASN A 1 103 ? 16.513 27.577 11.098 1.00 30.30 ? 103 ASN A OD1 1 1494 | ATOM 788 N ND2 . ASN A 1 103 ? 15.672 28.428 9.240 1.00 30.15 ? 103 ASN A ND2 1 1495 | ATOM 789 N N . GLY A 1 104 ? 21.240 27.711 10.997 1.00 23.20 ? 104 GLY A N 1 1496 | ATOM 790 C CA . GLY A 1 104 ? 22.177 26.567 10.860 1.00 19.51 ? 104 GLY A CA 1 1497 | ATOM 791 C C . GLY A 1 104 ? 22.173 26.142 9.388 1.00 15.58 ? 104 GLY A C 1 1498 | ATOM 792 O O . GLY A 1 104 ? 22.151 27.040 8.541 1.00 22.50 ? 104 GLY A O 1 1499 | ATOM 793 N N . MET A 1 105 ? 22.185 24.847 9.115 1.00 17.51 ? 105 MET A N 1 1500 | ATOM 794 C CA . MET A 1 105 ? 22.278 24.370 7.724 1.00 16.07 ? 105 MET A CA 1 1501 | ATOM 795 C C . MET A 1 105 ? 20.915 24.309 7.063 1.00 13.35 ? 105 MET A C 1 1502 | ATOM 796 O O . MET A 1 105 ? 20.902 23.921 5.871 1.00 15.50 ? 105 MET A O 1 1503 | ATOM 797 C CB . MET A 1 105 ? 23.036 23.048 7.632 1.00 19.32 ? 105 MET A CB 1 1504 | ATOM 798 C CG . MET A 1 105 ? 24.519 23.221 7.871 1.00 17.10 ? 105 MET A CG 1 1505 | ATOM 799 S SD . MET A 1 105 ? 25.379 21.660 7.491 1.00 20.27 ? 105 MET A SD 1 1506 | ATOM 800 C CE . MET A 1 105 ? 25.369 21.706 5.703 1.00 20.03 ? 105 MET A CE 1 1507 | ATOM 801 N N . ASN A 1 106 ? 19.896 24.839 7.735 1.00 14.64 ? 106 ASN A N 1 1508 | ATOM 802 C CA . ASN A 1 106 ? 18.557 24.898 7.103 1.00 18.58 ? 106 ASN A CA 1 1509 | ATOM 803 C C . ASN A 1 106 ? 18.566 25.831 5.892 1.00 18.20 ? 106 ASN A C 1 1510 | ATOM 804 O O . ASN A 1 106 ? 17.678 25.748 5.021 1.00 22.14 ? 106 ASN A O 1 1511 | ATOM 805 C CB . ASN A 1 106 ? 17.420 25.150 8.084 1.00 19.18 ? 106 ASN A CB 1 1512 | ATOM 806 C CG . ASN A 1 106 ? 17.207 23.938 8.967 1.00 19.21 ? 106 ASN A CG 1 1513 | ATOM 807 O OD1 . ASN A 1 106 ? 16.836 22.867 8.443 1.00 24.65 ? 106 ASN A OD1 1 1514 | ATOM 808 N ND2 . ASN A 1 106 ? 17.542 24.047 10.255 1.00 25.28 ? 106 ASN A ND2 1 1515 | ATOM 809 N N . ALA A 1 107 ? 19.617 26.647 5.800 1.00 18.54 ? 107 ALA A N 1 1516 | ATOM 810 C CA . ALA A 1 107 ? 19.824 27.514 4.634 1.00 18.74 ? 107 ALA A CA 1 1517 | ATOM 811 C C . ALA A 1 107 ? 20.007 26.744 3.329 1.00 16.80 ? 107 ALA A C 1 1518 | ATOM 812 O O . ALA A 1 107 ? 19.734 27.292 2.260 1.00 20.63 ? 107 ALA A O 1 1519 | ATOM 813 C CB . ALA A 1 107 ? 21.060 28.374 4.877 1.00 19.47 ? 107 ALA A CB 1 1520 | ATOM 814 N N . TRP A 1 108 ? 20.371 25.465 3.434 1.00 16.46 ? 108 TRP A N 1 1521 | ATOM 815 C CA . TRP A 1 108 ? 20.532 24.624 2.241 1.00 14.68 ? 108 TRP A CA 1 1522 | ATOM 816 C C . TRP A 1 108 ? 19.317 23.688 2.110 1.00 17.55 ? 108 TRP A C 1 1523 | ATOM 817 O O . TRP A 1 108 ? 19.240 22.816 2.993 1.00 20.05 ? 108 TRP A O 1 1524 | ATOM 818 C CB . TRP A 1 108 ? 21.840 23.826 2.338 1.00 16.18 ? 108 TRP A CB 1 1525 | ATOM 819 C CG . TRP A 1 108 ? 23.000 24.736 2.026 1.00 15.50 ? 108 TRP A CG 1 1526 | ATOM 820 C CD1 . TRP A 1 108 ? 23.360 25.234 0.803 1.00 15.45 ? 108 TRP A CD1 1 1527 | ATOM 821 C CD2 . TRP A 1 108 ? 23.798 25.437 2.991 1.00 15.57 ? 108 TRP A CD2 1 1528 | ATOM 822 N NE1 . TRP A 1 108 ? 24.414 26.102 0.952 1.00 17.40 ? 108 TRP A NE1 1 1529 | ATOM 823 C CE2 . TRP A 1 108 ? 24.711 26.237 2.272 1.00 15.78 ? 108 TRP A CE2 1 1530 | ATOM 824 C CE3 . TRP A 1 108 ? 23.833 25.426 4.379 1.00 12.79 ? 108 TRP A CE3 1 1531 | ATOM 825 C CZ2 . TRP A 1 108 ? 25.682 26.985 2.917 1.00 15.77 ? 108 TRP A CZ2 1 1532 | ATOM 826 C CZ3 . TRP A 1 108 ? 24.773 26.200 5.033 1.00 16.28 ? 108 TRP A CZ3 1 1533 | ATOM 827 C CH2 . TRP A 1 108 ? 25.691 26.960 4.298 1.00 16.65 ? 108 TRP A CH2 1 1534 | ATOM 828 N N . VAL A 1 109 ? 18.487 23.925 1.101 1.00 15.35 ? 109 VAL A N 1 1535 | ATOM 829 C CA . VAL A 1 109 ? 17.265 23.096 1.025 1.00 19.96 ? 109 VAL A CA 1 1536 | ATOM 830 C C . VAL A 1 109 ? 17.573 21.611 0.884 1.00 17.16 ? 109 VAL A C 1 1537 | ATOM 831 O O . VAL A 1 109 ? 16.923 20.811 1.587 1.00 20.77 ? 109 VAL A O 1 1538 | ATOM 832 C CB . VAL A 1 109 ? 16.146 23.660 0.145 1.00 21.94 ? 109 VAL A CB 1 1539 | ATOM 833 C CG1 . VAL A 1 109 ? 16.607 23.905 -1.285 1.00 27.84 ? 109 VAL A CG1 1 1540 | ATOM 834 C CG2 . VAL A 1 109 ? 14.901 22.783 0.136 1.00 21.22 ? 109 VAL A CG2 1 1541 | ATOM 835 N N . ALA A 1 110 ? 18.562 21.308 0.075 1.00 20.97 ? 110 ALA A N 1 1542 | ATOM 836 C CA . ALA A 1 110 ? 18.972 19.935 -0.237 1.00 18.78 ? 110 ALA A CA 1 1543 | ATOM 837 C C . ALA A 1 110 ? 19.502 19.244 1.006 1.00 18.30 ? 110 ALA A C 1 1544 | ATOM 838 O O . ALA A 1 110 ? 19.197 18.046 1.174 1.00 18.47 ? 110 ALA A O 1 1545 | ATOM 839 C CB . ALA A 1 110 ? 19.857 19.777 -1.455 1.00 20.83 ? 110 ALA A CB 1 1546 | ATOM 840 N N . TRP A 1 111 ? 20.121 19.983 1.892 1.00 16.62 ? 111 TRP A N 1 1547 | ATOM 841 C CA . TRP A 1 111 ? 20.551 19.500 3.202 1.00 15.74 ? 111 TRP A CA 1 1548 | ATOM 842 C C . TRP A 1 111 ? 19.343 19.085 4.046 1.00 19.12 ? 111 TRP A C 1 1549 | ATOM 843 O O . TRP A 1 111 ? 19.284 17.986 4.643 1.00 16.20 ? 111 TRP A O 1 1550 | ATOM 844 C CB . TRP A 1 111 ? 21.486 20.451 3.925 1.00 14.63 ? 111 TRP A CB 1 1551 | ATOM 845 C CG . TRP A 1 111 ? 21.858 19.904 5.252 1.00 14.87 ? 111 TRP A CG 1 1552 | ATOM 846 C CD1 . TRP A 1 111 ? 22.856 18.975 5.486 1.00 18.11 ? 111 TRP A CD1 1 1553 | ATOM 847 C CD2 . TRP A 1 111 ? 21.199 20.093 6.504 1.00 16.63 ? 111 TRP A CD2 1 1554 | ATOM 848 N NE1 . TRP A 1 111 ? 22.848 18.592 6.808 1.00 17.16 ? 111 TRP A NE1 1 1555 | ATOM 849 C CE2 . TRP A 1 111 ? 21.798 19.221 7.435 1.00 16.77 ? 111 TRP A CE2 1 1556 | ATOM 850 C CE3 . TRP A 1 111 ? 20.182 20.959 6.908 1.00 15.16 ? 111 TRP A CE3 1 1557 | ATOM 851 C CZ2 . TRP A 1 111 ? 21.492 19.284 8.784 1.00 17.69 ? 111 TRP A CZ2 1 1558 | ATOM 852 C CZ3 . TRP A 1 111 ? 19.818 20.954 8.240 1.00 16.88 ? 111 TRP A CZ3 1 1559 | ATOM 853 C CH2 . TRP A 1 111 ? 20.443 20.110 9.162 1.00 19.73 ? 111 TRP A CH2 1 1560 | ATOM 854 N N . ARG A 1 112 ? 18.438 20.038 4.228 1.00 17.47 ? 112 ARG A N 1 1561 | ATOM 855 C CA . ARG A 1 112 ? 17.185 19.830 4.955 1.00 19.60 ? 112 ARG A CA 1 1562 | ATOM 856 C C . ARG A 1 112 ? 16.472 18.593 4.391 1.00 17.68 ? 112 ARG A C 1 1563 | ATOM 857 O O . ARG A 1 112 ? 16.000 17.792 5.220 1.00 22.77 ? 112 ARG A O 1 1564 | ATOM 858 C CB . ARG A 1 112 ? 16.214 20.990 4.944 1.00 17.57 ? 112 ARG A CB 1 1565 | ATOM 859 C CG . ARG A 1 112 ? 16.592 22.438 5.091 1.00 25.27 ? 112 ARG A CG 1 1566 | ATOM 860 C CD . ARG A 1 112 ? 15.368 23.296 5.135 1.00 21.23 ? 112 ARG A CD 1 1567 | ATOM 861 N NE . ARG A 1 112 ? 14.776 23.555 3.836 1.00 28.06 ? 112 ARG A NE 1 1568 | ATOM 862 C CZ . ARG A 1 112 ? 14.785 24.695 3.143 1.00 27.89 ? 112 ARG A CZ 1 1569 | ATOM 863 N NH1 . ARG A 1 112 ? 15.596 25.721 3.383 1.00 30.12 ? 112 ARG A NH1 1 1570 | ATOM 864 N NH2 . ARG A 1 112 ? 13.717 25.008 2.398 1.00 30.39 ? 112 ARG A NH2 1 1571 | ATOM 865 N N . ASN A 1 113 ? 16.307 18.521 3.074 1.00 19.43 ? 113 ASN A N 1 1572 | ATOM 866 C CA . ASN A 1 113 ? 15.464 17.463 2.491 1.00 20.16 ? 113 ASN A CA 1 1573 | ATOM 867 C C . ASN A 1 113 ? 16.111 16.083 2.586 1.00 21.26 ? 113 ASN A C 1 1574 | ATOM 868 O O . ASN A 1 113 ? 15.454 15.054 2.808 1.00 24.90 ? 113 ASN A O 1 1575 | ATOM 869 C CB . ASN A 1 113 ? 14.966 17.779 1.085 1.00 20.43 ? 113 ASN A CB 1 1576 | ATOM 870 C CG . ASN A 1 113 ? 14.003 18.961 1.018 1.00 16.63 ? 113 ASN A CG 1 1577 | ATOM 871 O OD1 . ASN A 1 113 ? 13.454 19.344 2.059 1.00 25.68 ? 113 ASN A OD1 1 1578 | ATOM 872 N ND2 . ASN A 1 113 ? 13.840 19.555 -0.159 1.00 22.00 ? 113 ASN A ND2 1 1579 | ATOM 873 N N . ARG A 1 114 ? 17.401 16.041 2.355 1.00 19.72 ? 114 ARG A N 1 1580 | ATOM 874 C CA . ARG A 1 114 ? 18.156 14.836 2.042 1.00 21.43 ? 114 ARG A CA 1 1581 | ATOM 875 C C . ARG A 1 114 ? 19.258 14.440 2.991 1.00 22.71 ? 114 ARG A C 1 1582 | ATOM 876 O O . ARG A 1 114 ? 19.505 13.217 3.097 1.00 24.85 ? 114 ARG A O 1 1583 | ATOM 877 C CB . ARG A 1 114 ? 18.622 14.910 0.576 1.00 21.05 ? 114 ARG A CB 1 1584 | ATOM 878 C CG . ARG A 1 114 ? 17.395 14.614 -0.300 1.00 26.59 ? 114 ARG A CG 1 1585 | ATOM 879 C CD . ARG A 1 114 ? 17.729 14.399 -1.731 1.00 26.92 ? 114 ARG A CD 1 1586 | ATOM 880 N NE . ARG A 1 114 ? 18.153 15.677 -2.301 1.00 33.46 ? 114 ARG A NE 1 1587 | ATOM 881 C CZ . ARG A 1 114 ? 17.826 16.080 -3.535 1.00 32.00 ? 114 ARG A CZ 1 1588 | ATOM 882 N NH1 . ARG A 1 114 ? 17.378 15.225 -4.456 1.00 36.02 ? 114 ARG A NH1 1 1589 | ATOM 883 N NH2 . ARG A 1 114 ? 17.735 17.388 -3.796 1.00 36.05 ? 114 ARG A NH2 1 1590 | ATOM 884 N N . CYS A 1 115 ? 19.743 15.372 3.773 1.00 17.56 ? 115 CYS A N 1 1591 | ATOM 885 C CA . CYS A 1 115 ? 20.843 15.041 4.708 1.00 15.08 ? 115 CYS A CA 1 1592 | ATOM 886 C C . CYS A 1 115 ? 20.448 14.933 6.159 1.00 16.64 ? 115 CYS A C 1 1593 | ATOM 887 O O . CYS A 1 115 ? 20.972 14.116 6.940 1.00 21.71 ? 115 CYS A O 1 1594 | ATOM 888 C CB . CYS A 1 115 ? 21.991 16.018 4.426 1.00 15.21 ? 115 CYS A CB 1 1595 | ATOM 889 S SG . CYS A 1 115 ? 22.563 16.009 2.739 1.00 19.35 ? 115 CYS A SG 1 1596 | ATOM 890 N N . LYS A 1 116 ? 19.714 15.918 6.619 1.00 18.76 ? 116 LYS A N 1 1597 | ATOM 891 C CA . LYS A 1 116 ? 19.332 16.085 8.025 1.00 19.14 ? 116 LYS A CA 1 1598 | ATOM 892 C C . LYS A 1 116 ? 18.634 14.821 8.518 1.00 21.91 ? 116 LYS A C 1 1599 | ATOM 893 O O . LYS A 1 116 ? 17.819 14.234 7.785 1.00 24.78 ? 116 LYS A O 1 1600 | ATOM 894 C CB . LYS A 1 116 ? 18.492 17.363 8.126 1.00 21.01 ? 116 LYS A CB 1 1601 | ATOM 895 C CG . LYS A 1 116 ? 17.930 17.512 9.547 1.00 21.28 ? 116 LYS A CG 1 1602 | ATOM 896 C CD . LYS A 1 116 ? 16.745 18.481 9.554 1.00 25.86 ? 116 LYS A CD 1 1603 | ATOM 897 C CE . LYS A 1 116 ? 16.658 19.147 10.918 1.00 25.58 ? 116 LYS A CE 1 1604 | ATOM 898 N NZ . LYS A 1 116 ? 15.454 20.010 11.047 1.00 34.69 ? 116 LYS A NZ 1 1605 | ATOM 899 N N . GLY A 1 117 ? 19.152 14.318 9.635 1.00 26.39 ? 117 GLY A N 1 1606 | ATOM 900 C CA . GLY A 1 117 ? 18.558 13.126 10.267 1.00 29.06 ? 117 GLY A CA 1 1607 | ATOM 901 C C . GLY A 1 117 ? 19.018 11.781 9.733 1.00 28.29 ? 117 GLY A C 1 1608 | ATOM 902 O O . GLY A 1 117 ? 18.499 10.733 10.164 1.00 31.90 ? 117 GLY A O 1 1609 | ATOM 903 N N . THR A 1 118 ? 19.892 11.802 8.740 1.00 26.88 ? 118 THR A N 1 1610 | ATOM 904 C CA . THR A 1 118 ? 20.473 10.578 8.171 1.00 22.31 ? 118 THR A CA 1 1611 | ATOM 905 C C . THR A 1 118 ? 21.868 10.375 8.761 1.00 21.43 ? 118 THR A C 1 1612 | ATOM 906 O O . THR A 1 118 ? 22.321 11.119 9.650 1.00 22.31 ? 118 THR A O 1 1613 | ATOM 907 C CB . THR A 1 118 ? 20.440 10.571 6.598 1.00 18.59 ? 118 THR A CB 1 1614 | ATOM 908 O OG1 . THR A 1 118 ? 21.560 11.404 6.161 1.00 22.71 ? 118 THR A OG1 1 1615 | ATOM 909 C CG2 . THR A 1 118 ? 19.095 11.104 6.074 1.00 21.13 ? 118 THR A CG2 1 1616 | ATOM 910 N N . ASP A 1 119 ? 22.392 9.213 8.431 1.00 21.20 ? 119 ASP A N 1 1617 | ATOM 911 C CA . ASP A 1 119 ? 23.768 8.830 8.756 1.00 22.61 ? 119 ASP A CA 1 1618 | ATOM 912 C C . ASP A 1 119 ? 24.713 9.543 7.779 1.00 20.13 ? 119 ASP A C 1 1619 | ATOM 913 O O . ASP A 1 119 ? 25.178 8.950 6.780 1.00 20.57 ? 119 ASP A O 1 1620 | ATOM 914 C CB . ASP A 1 119 ? 23.934 7.313 8.738 1.00 21.00 ? 119 ASP A CB 1 1621 | ATOM 915 C CG . ASP A 1 119 ? 25.347 6.900 9.121 1.00 25.32 ? 119 ASP A CG 1 1622 | ATOM 916 O OD1 . ASP A 1 119 ? 26.051 7.633 9.830 1.00 27.93 ? 119 ASP A OD1 1 1623 | ATOM 917 O OD2 . ASP A 1 119 ? 25.715 5.746 8.804 1.00 27.31 ? 119 ASP A OD2 1 1624 | ATOM 918 N N . VAL A 1 120 ? 24.988 10.793 8.094 1.00 23.41 ? 120 VAL A N 1 1625 | ATOM 919 C CA . VAL A 1 120 ? 25.886 11.637 7.306 1.00 20.10 ? 120 VAL A CA 1 1626 | ATOM 920 C C . VAL A 1 120 ? 27.342 11.199 7.304 1.00 18.51 ? 120 VAL A C 1 1627 | ATOM 921 O O . VAL A 1 120 ? 28.099 11.604 6.406 1.00 19.95 ? 120 VAL A O 1 1628 | ATOM 922 C CB . VAL A 1 120 ? 25.721 13.134 7.630 1.00 19.91 ? 120 VAL A CB 1 1629 | ATOM 923 C CG1 . VAL A 1 120 ? 24.356 13.655 7.183 1.00 23.59 ? 120 VAL A CG1 1 1630 | ATOM 924 C CG2 . VAL A 1 120 ? 26.088 13.478 9.055 1.00 20.79 ? 120 VAL A CG2 1 1631 | ATOM 925 N N . GLN A 1 121 ? 27.701 10.430 8.306 1.00 21.83 ? 121 GLN A N 1 1632 | ATOM 926 C CA . GLN A 1 121 ? 29.021 9.783 8.389 1.00 21.12 ? 121 GLN A CA 1 1633 | ATOM 927 C C . GLN A 1 121 ? 29.317 8.861 7.207 1.00 20.78 ? 121 GLN A C 1 1634 | ATOM 928 O O . GLN A 1 121 ? 30.480 8.669 6.820 1.00 19.66 ? 121 GLN A O 1 1635 | ATOM 929 C CB . GLN A 1 121 ? 29.088 9.048 9.728 1.00 24.21 ? 121 GLN A CB 1 1636 | ATOM 930 C CG . GLN A 1 121 ? 30.530 8.965 10.167 1.00 26.13 ? 121 GLN A CG 1 1637 | ATOM 931 C CD . GLN A 1 121 ? 30.615 8.877 11.674 1.00 26.94 ? 121 GLN A CD 1 1638 | ATOM 932 O OE1 . GLN A 1 121 ? 31.368 9.632 12.283 1.00 31.43 ? 121 GLN A OE1 1 1639 | ATOM 933 N NE2 . GLN A 1 121 ? 29.884 7.871 12.151 1.00 28.26 ? 121 GLN A NE2 1 1640 | ATOM 934 N N . ALA A 1 122 ? 28.300 8.271 6.576 1.00 17.62 ? 122 ALA A N 1 1641 | ATOM 935 C CA . ALA A 1 122 ? 28.390 7.548 5.311 1.00 19.46 ? 122 ALA A CA 1 1642 | ATOM 936 C C . ALA A 1 122 ? 29.186 8.290 4.227 1.00 17.98 ? 122 ALA A C 1 1643 | ATOM 937 O O . ALA A 1 122 ? 30.031 7.710 3.523 1.00 21.35 ? 122 ALA A O 1 1644 | ATOM 938 C CB . ALA A 1 122 ? 26.999 7.244 4.783 1.00 18.29 ? 122 ALA A CB 1 1645 | ATOM 939 N N . TRP A 1 123 ? 29.021 9.616 4.240 1.00 18.07 ? 123 TRP A N 1 1646 | ATOM 940 C CA . TRP A 1 123 ? 29.703 10.502 3.283 1.00 16.76 ? 123 TRP A CA 1 1647 | ATOM 941 C C . TRP A 1 123 ? 31.218 10.581 3.392 1.00 16.76 ? 123 TRP A C 1 1648 | ATOM 942 O O . TRP A 1 123 ? 31.905 10.942 2.412 1.00 20.08 ? 123 TRP A O 1 1649 | ATOM 943 C CB . TRP A 1 123 ? 29.027 11.872 3.347 1.00 19.49 ? 123 TRP A CB 1 1650 | ATOM 944 C CG . TRP A 1 123 ? 27.621 11.735 2.850 1.00 17.43 ? 123 TRP A CG 1 1651 | ATOM 945 C CD1 . TRP A 1 123 ? 26.485 11.608 3.588 1.00 19.42 ? 123 TRP A CD1 1 1652 | ATOM 946 C CD2 . TRP A 1 123 ? 27.241 11.547 1.481 1.00 17.47 ? 123 TRP A CD2 1 1653 | ATOM 947 N NE1 . TRP A 1 123 ? 25.405 11.458 2.774 1.00 18.86 ? 123 TRP A NE1 1 1654 | ATOM 948 C CE2 . TRP A 1 123 ? 25.827 11.391 1.479 1.00 17.28 ? 123 TRP A CE2 1 1655 | ATOM 949 C CE3 . TRP A 1 123 ? 27.947 11.468 0.283 1.00 20.03 ? 123 TRP A CE3 1 1656 | ATOM 950 C CZ2 . TRP A 1 123 ? 25.111 11.184 0.311 1.00 18.33 ? 123 TRP A CZ2 1 1657 | ATOM 951 C CZ3 . TRP A 1 123 ? 27.222 11.329 -0.886 1.00 20.85 ? 123 TRP A CZ3 1 1658 | ATOM 952 C CH2 . TRP A 1 123 ? 25.835 11.127 -0.869 1.00 20.45 ? 123 TRP A CH2 1 1659 | ATOM 953 N N . ILE A 1 124 ? 31.741 10.269 4.554 1.00 14.19 ? 124 ILE A N 1 1660 | ATOM 954 C CA . ILE A 1 124 ? 33.186 10.292 4.801 1.00 16.82 ? 124 ILE A CA 1 1661 | ATOM 955 C C . ILE A 1 124 ? 33.863 8.955 5.024 1.00 18.45 ? 124 ILE A C 1 1662 | ATOM 956 O O . ILE A 1 124 ? 35.100 8.892 5.134 1.00 21.02 ? 124 ILE A O 1 1663 | ATOM 957 C CB . ILE A 1 124 ? 33.504 11.403 5.863 1.00 17.69 ? 124 ILE A CB 1 1664 | ATOM 958 C CG1 . ILE A 1 124 ? 32.956 10.984 7.234 1.00 18.86 ? 124 ILE A CG1 1 1665 | ATOM 959 C CG2 . ILE A 1 124 ? 33.024 12.804 5.387 1.00 21.01 ? 124 ILE A CG2 1 1666 | ATOM 960 C CD1 . ILE A 1 124 ? 33.729 11.437 8.488 1.00 22.81 ? 124 ILE A CD1 1 1667 | ATOM 961 N N . ARG A 1 125 ? 33.080 7.898 5.131 1.00 21.05 ? 125 ARG A N 1 1668 | ATOM 962 C CA . ARG A 1 125 ? 33.594 6.534 5.320 1.00 19.12 ? 125 ARG A CA 1 1669 | ATOM 963 C C . ARG A 1 125 ? 34.311 6.113 4.036 1.00 17.52 ? 125 ARG A C 1 1670 | ATOM 964 O O . ARG A 1 125 ? 33.843 6.337 2.906 1.00 23.44 ? 125 ARG A O 1 1671 | ATOM 965 C CB . ARG A 1 125 ? 32.476 5.551 5.650 1.00 19.54 ? 125 ARG A CB 1 1672 | ATOM 966 C CG . ARG A 1 125 ? 32.117 5.596 7.145 1.00 22.40 ? 125 ARG A CG 1 1673 | ATOM 967 C CD . ARG A 1 125 ? 31.277 4.392 7.482 1.00 24.05 ? 125 ARG A CD 1 1674 | ATOM 968 N NE . ARG A 1 125 ? 30.282 4.754 8.466 1.00 28.08 ? 125 ARG A NE 1 1675 | ATOM 969 C CZ . ARG A 1 125 ? 28.984 4.993 8.331 1.00 23.40 ? 125 ARG A CZ 1 1676 | ATOM 970 N NH1 . ARG A 1 125 ? 28.334 4.690 7.207 1.00 23.69 ? 125 ARG A NH1 1 1677 | ATOM 971 N NH2 . ARG A 1 125 ? 28.392 5.549 9.392 1.00 23.77 ? 125 ARG A NH2 1 1678 | ATOM 972 N N . GLY A 1 126 ? 35.497 5.568 4.243 1.00 18.80 ? 126 GLY A N 1 1679 | ATOM 973 C CA . GLY A 1 126 ? 36.291 5.058 3.102 1.00 21.28 ? 126 GLY A CA 1 1680 | ATOM 974 C C . GLY A 1 126 ? 37.334 6.066 2.658 1.00 22.50 ? 126 GLY A C 1 1681 | ATOM 975 O O . GLY A 1 126 ? 38.220 5.729 1.855 1.00 23.59 ? 126 GLY A O 1 1682 | ATOM 976 N N . CYS A 1 127 ? 37.335 7.221 3.297 1.00 19.05 ? 127 CYS A N 1 1683 | ATOM 977 C CA . CYS A 1 127 ? 38.234 8.333 2.961 1.00 19.13 ? 127 CYS A CA 1 1684 | ATOM 978 C C . CYS A 1 127 ? 39.422 8.382 3.925 1.00 22.50 ? 127 CYS A C 1 1685 | ATOM 979 O O . CYS A 1 127 ? 39.206 8.267 5.138 1.00 21.64 ? 127 CYS A O 1 1686 | ATOM 980 C CB . CYS A 1 127 ? 37.453 9.628 2.990 1.00 18.75 ? 127 CYS A CB 1 1687 | ATOM 981 S SG . CYS A 1 127 ? 36.010 9.816 1.936 1.00 19.93 ? 127 CYS A SG 1 1688 | ATOM 982 N N . ARG A 1 128 ? 40.586 8.695 3.393 1.00 23.60 ? 128 ARG A N 1 1689 | ATOM 983 C CA . ARG A 1 128 ? 41.774 8.960 4.217 1.00 28.29 ? 128 ARG A CA 1 1690 | ATOM 984 C C . ARG A 1 128 ? 41.820 10.438 4.578 1.00 25.64 ? 128 ARG A C 1 1691 | ATOM 985 O O . ARG A 1 128 ? 41.976 11.291 3.694 1.00 30.98 ? 128 ARG A O 1 1692 | ATOM 986 C CB . ARG A 1 128 ? 43.047 8.304 3.707 1.00 30.82 ? 128 ARG A CB 1 1693 | ATOM 987 C CG . ARG A 1 128 ? 43.231 6.886 4.280 1.00 34.25 ? 128 ARG A CG 1 1694 | ATOM 988 C CD . ARG A 1 128 ? 43.833 6.911 5.651 1.00 33.59 ? 128 ARG A CD 1 1695 | ATOM 989 N NE . ARG A 1 128 ? 45.246 7.263 5.636 1.00 37.63 ? 128 ARG A NE 1 1696 | ATOM 990 C CZ . ARG A 1 128 ? 45.862 8.258 6.281 1.00 38.37 ? 128 ARG A CZ 1 1697 | ATOM 991 N NH1 . ARG A 1 128 ? 45.241 9.069 7.151 1.00 38.97 ? 128 ARG A NH1 1 1698 | ATOM 992 N NH2 . ARG A 1 128 ? 47.134 8.554 5.973 1.00 40.22 ? 128 ARG A NH2 1 1699 | ATOM 993 N N . LEU A 1 129 ? 41.289 10.715 5.771 1.00 26.05 ? 129 LEU A N 1 1700 | ATOM 994 C CA . LEU A 1 129 ? 41.094 12.084 6.273 1.00 26.89 ? 129 LEU A CA 1 1701 | ATOM 995 C C . LEU A 1 129 ? 42.119 12.382 7.370 1.00 29.58 ? 129 LEU A C 1 1702 | ATOM 996 O O . LEU A 1 129 ? 41.730 12.276 8.559 1.00 33.54 ? 129 LEU A O 1 1703 | ATOM 997 C CB . LEU A 1 129 ? 39.635 12.335 6.646 1.00 26.31 ? 129 LEU A CB 1 1704 | ATOM 998 C CG . LEU A 1 129 ? 38.689 12.917 5.620 1.00 23.49 ? 129 LEU A CG 1 1705 | ATOM 999 C CD1 . LEU A 1 129 ? 39.112 12.657 4.191 1.00 26.43 ? 129 LEU A CD1 1 1706 | ATOM 1000 C CD2 . LEU A 1 129 ? 37.310 12.325 5.886 1.00 25.15 ? 129 LEU A CD2 1 1707 | ATOM 1001 O OXT . LEU A 1 129 ? 43.232 12.675 6.905 1.00 34.20 ? 129 LEU A OXT 1 1708 | HETATM 1002 O O . HOH B 2 . ? 23.434 40.063 -6.661 1.00 19.48 ? 130 HOH A O 1 1709 | HETATM 1003 O O . HOH B 2 . ? 31.994 26.416 -6.047 0.90 22.43 ? 131 HOH A O 1 1710 | HETATM 1004 O O . HOH B 2 . ? 30.250 13.337 9.787 0.98 20.93 ? 132 HOH A O 1 1711 | HETATM 1005 O O . HOH B 2 . ? 22.384 42.331 -8.165 0.90 21.85 ? 133 HOH A O 1 1712 | HETATM 1006 O O . HOH B 2 . ? 29.239 27.621 -3.670 1.00 17.47 ? 134 HOH A O 1 1713 | HETATM 1007 O O . HOH B 2 . ? 29.464 37.761 -10.492 0.98 20.05 ? 135 HOH A O 1 1714 | HETATM 1008 O O . HOH B 2 . ? 20.807 36.305 -11.082 1.00 18.47 ? 136 HOH A O 1 1715 | HETATM 1009 O O . HOH B 2 . ? 41.318 17.849 -1.378 0.98 20.99 ? 137 HOH A O 1 1716 | HETATM 1010 O O . HOH B 2 . ? 34.697 29.056 -4.039 0.89 22.31 ? 138 HOH A O 1 1717 | HETATM 1011 O O . HOH B 2 . ? 26.871 17.298 13.496 1.00 20.31 ? 139 HOH A O 1 1718 | HETATM 1012 O O . HOH B 2 . ? 32.131 11.050 -5.817 0.97 21.39 ? 140 HOH A O 1 1719 | HETATM 1013 O O . HOH B 2 . ? 23.468 40.040 -2.372 0.91 23.40 ? 141 HOH A O 1 1720 | HETATM 1014 O O . HOH B 2 . ? 21.390 45.524 -11.035 0.96 20.63 ? 142 HOH A O 1 1721 | HETATM 1015 O O . HOH B 2 . ? 34.490 26.578 -5.741 0.75 22.11 ? 143 HOH A O 1 1722 | HETATM 1016 O O . HOH B 2 . ? 16.422 34.139 -3.527 0.91 20.71 ? 144 HOH A O 1 1723 | HETATM 1017 O O . HOH B 2 . ? 21.374 29.926 8.946 0.83 24.21 ? 145 HOH A O 1 1724 | HETATM 1018 O O . HOH B 2 . ? 41.048 12.539 -0.011 0.70 22.71 ? 146 HOH A O 1 1725 | HETATM 1019 O O . HOH B 2 . ? 32.794 35.686 2.558 0.78 20.71 ? 147 HOH A O 1 1726 | HETATM 1020 O O . HOH B 2 . ? 49.648 8.964 6.343 0.83 21.93 ? 148 HOH A O 1 1727 | HETATM 1021 O O . HOH B 2 . ? 14.452 34.901 -13.339 0.69 23.89 ? 149 HOH A O 1 1728 | HETATM 1022 O O . HOH B 2 . ? 22.930 10.839 4.044 0.92 22.02 ? 150 HOH A O 1 1729 | HETATM 1023 O O . HOH B 2 . ? 16.012 18.490 -2.200 0.85 24.37 ? 151 HOH A O 1 1730 | HETATM 1024 O O . HOH B 2 . ? 12.130 21.587 3.044 0.78 24.35 ? 152 HOH A O 1 1731 | HETATM 1025 O O . HOH B 2 . ? 15.684 38.922 -5.813 0.76 24.50 ? 153 HOH A O 1 1732 | HETATM 1026 O O . HOH B 2 . ? 10.652 24.228 3.428 0.80 21.12 ? 154 HOH A O 1 1733 | HETATM 1027 O O . HOH B 2 . ? 44.070 17.975 2.852 0.80 21.64 ? 155 HOH A O 1 1734 | HETATM 1028 O O . HOH B 2 . ? 32.029 13.080 -8.110 0.85 20.63 ? 156 HOH A O 1 1735 | HETATM 1029 O O . HOH B 2 . ? 36.425 19.613 15.174 0.56 23.44 ? 157 HOH A O 1 1736 | HETATM 1030 O O . HOH B 2 . ? 37.941 30.505 -3.686 0.79 21.54 ? 158 HOH A O 1 1737 | HETATM 1031 O O . HOH B 2 . ? 30.710 42.741 -6.289 0.72 22.79 ? 159 HOH A O 1 1738 | HETATM 1032 O O . HOH B 2 . ? 23.922 44.367 -7.653 0.62 22.78 ? 160 HOH A O 1 1739 | HETATM 1033 O O . HOH B 2 . ? 33.829 34.252 0.626 0.73 20.81 ? 161 HOH A O 1 1740 | HETATM 1034 O O . HOH B 2 . ? 29.613 40.730 -9.602 0.78 22.12 ? 162 HOH A O 1 1741 | HETATM 1035 O O . HOH B 2 . ? 23.563 7.995 4.406 0.58 22.93 ? 163 HOH A O 1 1742 | HETATM 1036 O O . HOH B 2 . ? 31.511 42.362 -4.183 0.73 22.01 ? 164 HOH A O 1 1743 | HETATM 1037 O O . HOH B 2 . ? 21.882 29.536 -15.013 0.81 22.04 ? 165 HOH A O 1 1744 | HETATM 1038 O O . HOH B 2 . ? 37.763 20.913 9.782 0.86 21.57 ? 166 HOH A O 1 1745 | HETATM 1039 O O . HOH B 2 . ? 42.338 17.481 5.165 0.65 22.17 ? 167 HOH A O 1 1746 | HETATM 1040 O O . HOH B 2 . ? 23.344 39.739 -4.358 0.72 21.56 ? 168 HOH A O 1 1747 | HETATM 1041 O O . HOH B 2 . ? 22.984 29.224 13.124 0.75 22.56 ? 169 HOH A O 1 1748 | HETATM 1042 O O . HOH B 2 . ? 30.778 7.794 -3.514 0.65 21.58 ? 170 HOH A O 1 1749 | HETATM 1043 O O . HOH B 2 . ? 42.965 14.657 4.991 0.63 23.91 ? 171 HOH A O 1 1750 | HETATM 1044 O O . HOH B 2 . ? 36.927 17.948 -13.093 0.62 23.36 ? 172 HOH A O 1 1751 | HETATM 1045 O O . HOH B 2 . ? 35.412 25.852 -11.575 0.58 23.42 ? 173 HOH A O 1 1752 | HETATM 1046 O O . HOH B 2 . ? 37.428 32.540 -5.787 0.62 21.98 ? 174 HOH A O 1 1753 | HETATM 1047 O O . HOH B 2 . ? 37.317 8.592 7.456 0.64 22.92 ? 175 HOH A O 1 1754 | HETATM 1048 O O . HOH B 2 . ? 9.314 36.705 -11.546 0.69 23.77 ? 176 HOH A O 1 1755 | HETATM 1049 O O . HOH B 2 . ? 39.972 23.760 -2.655 0.86 18.96 ? 177 HOH A O 1 1756 | HETATM 1050 O O . HOH B 2 . ? 22.128 30.274 -0.543 0.76 18.78 ? 178 HOH A O 1 1757 | HETATM 1051 O O . HOH B 2 . ? 22.244 15.813 10.000 0.68 19.66 ? 179 HOH A O 1 1758 | HETATM 1052 O O . HOH B 2 . ? 40.729 9.223 0.292 0.64 20.15 ? 180 HOH A O 1 1759 | HETATM 1053 O O . HOH B 2 . ? 12.500 15.267 4.097 0.56 20.12 ? 181 HOH A O 1 1760 | HETATM 1054 O O . HOH B 2 . ? 20.372 28.618 -2.353 0.64 20.17 ? 182 HOH A O 1 1761 | HETATM 1055 O O . HOH B 2 . ? 22.793 15.462 -6.673 0.63 20.60 ? 183 HOH A O 1 1762 | HETATM 1056 O O . HOH B 2 . ? 23.138 31.809 15.121 0.55 20.90 ? 184 HOH A O 1 1763 | HETATM 1057 O O . HOH B 2 . ? 22.671 38.691 8.245 0.48 21.16 ? 185 HOH A O 1 1764 | HETATM 1058 O O . HOH B 2 . ? 33.966 33.112 6.837 0.59 19.45 ? 186 HOH A O 1 1765 | HETATM 1059 O O . HOH B 2 . ? 19.572 25.423 -1.420 0.53 19.94 ? 187 HOH A O 1 1766 | HETATM 1060 O O . HOH B 2 . ? 14.790 15.672 7.259 0.52 21.22 ? 188 HOH A O 1 1767 | HETATM 1061 O O . HOH B 2 . ? 19.112 28.022 -14.647 0.49 19.83 ? 189 HOH A O 1 1768 | HETATM 1062 O O . HOH B 2 . ? 17.302 39.059 -12.453 0.52 20.14 ? 190 HOH A O 1 1769 | HETATM 1063 O O . HOH B 2 . ? 16.198 14.502 5.577 0.46 20.78 ? 191 HOH A O 1 1770 | HETATM 1064 O O . HOH B 2 . ? 17.345 46.346 -7.080 0.50 18.13 ? 192 HOH A O 1 1771 | HETATM 1065 O O . HOH B 2 . ? 14.992 31.300 -4.242 0.46 17.90 ? 193 HOH A O 1 1772 | HETATM 1066 O O . HOH B 2 . ? 28.196 44.775 -3.148 0.44 18.15 ? 194 HOH A O 1 1773 | HETATM 1067 O O . HOH B 2 . ? 29.479 13.863 -9.107 0.44 18.30 ? 195 HOH A O 1 1774 | HETATM 1068 O O . HOH B 2 . ? 23.613 44.811 2.608 0.45 17.66 ? 196 HOH A O 1 1775 | HETATM 1069 O O . HOH B 2 . ? 40.572 22.184 -6.358 0.42 18.06 ? 197 HOH A O 1 1776 | HETATM 1070 O O . HOH B 2 . ? 12.475 31.860 -6.226 0.47 17.85 ? 198 HOH A O 1 1777 | HETATM 1071 O O . HOH B 2 . ? 16.684 13.594 -5.832 0.31 18.51 ? 199 HOH A O 1 1778 | HETATM 1072 O O . HOH B 2 . ? 27.534 38.059 -12.862 0.48 18.19 ? 200 HOH A O 1 1779 | HETATM 1073 O O . HOH B 2 . ? 25.892 35.973 11.563 0.46 18.15 ? 201 HOH A O 1 1780 | HETATM 1074 O O . HOH B 2 . ? 24.790 25.182 16.063 0.46 17.64 ? 202 HOH A O 1 1781 | HETATM 1075 O O . HOH B 2 . ? 12.580 21.214 5.006 0.51 17.97 ? 203 HOH A O 1 1782 | HETATM 1076 O O . HOH B 2 . ? 19.687 23.750 -4.851 0.37 18.08 ? 204 HOH A O 1 1783 | HETATM 1077 O O . HOH B 2 . ? 27.098 35.956 -12.358 0.39 18.71 ? 205 HOH A O 1 1784 | HETATM 1078 O O . HOH B 2 . ? 37.255 9.634 10.002 0.46 18.39 ? 206 HOH A O 1 1785 | HETATM 1079 O O . HOH B 2 . ? 43.755 23.843 8.038 0.38 17.96 ? 207 HOH A O 1 1786 | # 1787 | loop_ 1788 | _pdbx_poly_seq_scheme.asym_id 1789 | _pdbx_poly_seq_scheme.entity_id 1790 | _pdbx_poly_seq_scheme.seq_id 1791 | _pdbx_poly_seq_scheme.mon_id 1792 | _pdbx_poly_seq_scheme.ndb_seq_num 1793 | _pdbx_poly_seq_scheme.pdb_seq_num 1794 | _pdbx_poly_seq_scheme.auth_seq_num 1795 | _pdbx_poly_seq_scheme.pdb_mon_id 1796 | _pdbx_poly_seq_scheme.auth_mon_id 1797 | _pdbx_poly_seq_scheme.pdb_strand_id 1798 | _pdbx_poly_seq_scheme.pdb_ins_code 1799 | _pdbx_poly_seq_scheme.hetero 1800 | A 1 1 LYS 1 1 1 LYS LYS A . n 1801 | A 1 2 VAL 2 2 2 VAL VAL A . n 1802 | A 1 3 PHE 3 3 3 PHE PHE A . n 1803 | A 1 4 GLY 4 4 4 GLY GLY A . n 1804 | A 1 5 ARG 5 5 5 ARG ARG A . n 1805 | A 1 6 CYS 6 6 6 CYS CYS A . n 1806 | A 1 7 GLU 7 7 7 GLU GLU A . n 1807 | A 1 8 LEU 8 8 8 LEU LEU A . n 1808 | A 1 9 ALA 9 9 9 ALA ALA A . n 1809 | A 1 10 ALA 10 10 10 ALA ALA A . n 1810 | A 1 11 ALA 11 11 11 ALA ALA A . n 1811 | A 1 12 MET 12 12 12 MET MET A . n 1812 | A 1 13 LYS 13 13 13 LYS LYS A . n 1813 | A 1 14 ARG 14 14 14 ARG ARG A . n 1814 | A 1 15 HIS 15 15 15 HIS HIS A . n 1815 | A 1 16 GLY 16 16 16 GLY GLY A . n 1816 | A 1 17 LEU 17 17 17 LEU LEU A . n 1817 | A 1 18 ASP 18 18 18 ASP ASP A . n 1818 | A 1 19 ASN 19 19 19 ASN ASN A . n 1819 | A 1 20 TYR 20 20 20 TYR TYR A . n 1820 | A 1 21 ARG 21 21 21 ARG ARG A . n 1821 | A 1 22 GLY 22 22 22 GLY GLY A . n 1822 | A 1 23 TYR 23 23 23 TYR TYR A . n 1823 | A 1 24 SER 24 24 24 SER SER A . n 1824 | A 1 25 LEU 25 25 25 LEU LEU A . n 1825 | A 1 26 GLY 26 26 26 GLY GLY A . n 1826 | A 1 27 ASN 27 27 27 ASN ASN A . n 1827 | A 1 28 TRP 28 28 28 TRP TRP A . n 1828 | A 1 29 VAL 29 29 29 VAL VAL A . n 1829 | A 1 30 CYS 30 30 30 CYS CYS A . n 1830 | A 1 31 ALA 31 31 31 ALA ALA A . n 1831 | A 1 32 ALA 32 32 32 ALA ALA A . n 1832 | A 1 33 LYS 33 33 33 LYS LYS A . n 1833 | A 1 34 PHE 34 34 34 PHE PHE A . n 1834 | A 1 35 GLU 35 35 35 GLU GLU A . n 1835 | A 1 36 SER 36 36 36 SER SER A . n 1836 | A 1 37 ASN 37 37 37 ASN ASN A . n 1837 | A 1 38 PHE 38 38 38 PHE PHE A . n 1838 | A 1 39 ASN 39 39 39 ASN ASN A . n 1839 | A 1 40 THR 40 40 40 THR THR A . n 1840 | A 1 41 GLN 41 41 41 GLN GLN A . n 1841 | A 1 42 ALA 42 42 42 ALA ALA A . n 1842 | A 1 43 THR 43 43 43 THR THR A . n 1843 | A 1 44 ASN 44 44 44 ASN ASN A . n 1844 | A 1 45 ARG 45 45 45 ARG ARG A . n 1845 | A 1 46 ASN 46 46 46 ASN ASN A . n 1846 | A 1 47 THR 47 47 47 THR THR A . n 1847 | A 1 48 ASP 48 48 48 ASP ASP A . n 1848 | A 1 49 GLY 49 49 49 GLY GLY A . n 1849 | A 1 50 SER 50 50 50 SER SER A . n 1850 | A 1 51 THR 51 51 51 THR THR A . n 1851 | A 1 52 ASP 52 52 52 ASP ASP A . n 1852 | A 1 53 TYR 53 53 53 TYR TYR A . n 1853 | A 1 54 GLY 54 54 54 GLY GLY A . n 1854 | A 1 55 ILE 55 55 55 ILE ILE A . n 1855 | A 1 56 LEU 56 56 56 LEU LEU A . n 1856 | A 1 57 GLN 57 57 57 GLN GLN A . n 1857 | A 1 58 ILE 58 58 58 ILE ILE A . n 1858 | A 1 59 ASN 59 59 59 ASN ASN A . n 1859 | A 1 60 SER 60 60 60 SER SER A . n 1860 | A 1 61 ARG 61 61 61 ARG ARG A . n 1861 | A 1 62 TRP 62 62 62 TRP TRP A . n 1862 | A 1 63 TRP 63 63 63 TRP TRP A . n 1863 | A 1 64 CYS 64 64 64 CYS CYS A . n 1864 | A 1 65 ASN 65 65 65 ASN ASN A . n 1865 | A 1 66 ASP 66 66 66 ASP ASP A . n 1866 | A 1 67 GLY 67 67 67 GLY GLY A . n 1867 | A 1 68 ARG 68 68 68 ARG ARG A . n 1868 | A 1 69 THR 69 69 69 THR THR A . n 1869 | A 1 70 PRO 70 70 70 PRO PRO A . n 1870 | A 1 71 GLY 71 71 71 GLY GLY A . n 1871 | A 1 72 SER 72 72 72 SER SER A . n 1872 | A 1 73 ARG 73 73 73 ARG ARG A . n 1873 | A 1 74 ASN 74 74 74 ASN ASN A . n 1874 | A 1 75 LEU 75 75 75 LEU LEU A . n 1875 | A 1 76 CYS 76 76 76 CYS CYS A . n 1876 | A 1 77 ASN 77 77 77 ASN ASN A . n 1877 | A 1 78 ILE 78 78 78 ILE ILE A . n 1878 | A 1 79 PRO 79 79 79 PRO PRO A . n 1879 | A 1 80 CYS 80 80 80 CYS CYS A . n 1880 | A 1 81 SER 81 81 81 SER SER A . n 1881 | A 1 82 ALA 82 82 82 ALA ALA A . n 1882 | A 1 83 LEU 83 83 83 LEU LEU A . n 1883 | A 1 84 LEU 84 84 84 LEU LEU A . n 1884 | A 1 85 SER 85 85 85 SER SER A . n 1885 | A 1 86 SER 86 86 86 SER SER A . n 1886 | A 1 87 ASP 87 87 87 ASP ASP A . n 1887 | A 1 88 ILE 88 88 88 ILE ILE A . n 1888 | A 1 89 THR 89 89 89 THR THR A . n 1889 | A 1 90 ALA 90 90 90 ALA ALA A . n 1890 | A 1 91 SER 91 91 91 SER SER A . n 1891 | A 1 92 VAL 92 92 92 VAL VAL A . n 1892 | A 1 93 ASN 93 93 93 ASN ASN A . n 1893 | A 1 94 CYS 94 94 94 CYS CYS A . n 1894 | A 1 95 ALA 95 95 95 ALA ALA A . n 1895 | A 1 96 LYS 96 96 96 LYS LYS A . n 1896 | A 1 97 LYS 97 97 97 LYS LYS A . n 1897 | A 1 98 ILE 98 98 98 ILE ILE A . n 1898 | A 1 99 VAL 99 99 99 VAL VAL A . n 1899 | A 1 100 SER 100 100 100 SER SER A . n 1900 | A 1 101 ASP 101 101 101 ASP ASP A . n 1901 | A 1 102 GLY 102 102 102 GLY GLY A . n 1902 | A 1 103 ASN 103 103 103 ASN ASN A . n 1903 | A 1 104 GLY 104 104 104 GLY GLY A . n 1904 | A 1 105 MET 105 105 105 MET MET A . n 1905 | A 1 106 ASN 106 106 106 ASN ASN A . n 1906 | A 1 107 ALA 107 107 107 ALA ALA A . n 1907 | A 1 108 TRP 108 108 108 TRP TRP A . n 1908 | A 1 109 VAL 109 109 109 VAL VAL A . n 1909 | A 1 110 ALA 110 110 110 ALA ALA A . n 1910 | A 1 111 TRP 111 111 111 TRP TRP A . n 1911 | A 1 112 ARG 112 112 112 ARG ARG A . n 1912 | A 1 113 ASN 113 113 113 ASN ASN A . n 1913 | A 1 114 ARG 114 114 114 ARG ARG A . n 1914 | A 1 115 CYS 115 115 115 CYS CYS A . n 1915 | A 1 116 LYS 116 116 116 LYS LYS A . n 1916 | A 1 117 GLY 117 117 117 GLY GLY A . n 1917 | A 1 118 THR 118 118 118 THR THR A . n 1918 | A 1 119 ASP 119 119 119 ASP ASP A . n 1919 | A 1 120 VAL 120 120 120 VAL VAL A . n 1920 | A 1 121 GLN 121 121 121 GLN GLN A . n 1921 | A 1 122 ALA 122 122 122 ALA ALA A . n 1922 | A 1 123 TRP 123 123 123 TRP TRP A . n 1923 | A 1 124 ILE 124 124 124 ILE ILE A . n 1924 | A 1 125 ARG 125 125 125 ARG ARG A . n 1925 | A 1 126 GLY 126 126 126 GLY GLY A . n 1926 | A 1 127 CYS 127 127 127 CYS CYS A . n 1927 | A 1 128 ARG 128 128 128 ARG ARG A . n 1928 | A 1 129 LEU 129 129 129 LEU LEU A . n 1929 | # 1930 | loop_ 1931 | _pdbx_nonpoly_scheme.asym_id 1932 | _pdbx_nonpoly_scheme.entity_id 1933 | _pdbx_nonpoly_scheme.mon_id 1934 | _pdbx_nonpoly_scheme.ndb_seq_num 1935 | _pdbx_nonpoly_scheme.pdb_seq_num 1936 | _pdbx_nonpoly_scheme.auth_seq_num 1937 | _pdbx_nonpoly_scheme.pdb_mon_id 1938 | _pdbx_nonpoly_scheme.auth_mon_id 1939 | _pdbx_nonpoly_scheme.pdb_strand_id 1940 | _pdbx_nonpoly_scheme.pdb_ins_code 1941 | B 2 HOH 1 130 1 HOH HOH A . 1942 | B 2 HOH 2 131 2 HOH HOH A . 1943 | B 2 HOH 3 132 3 HOH HOH A . 1944 | B 2 HOH 4 133 4 HOH HOH A . 1945 | B 2 HOH 5 134 5 HOH HOH A . 1946 | B 2 HOH 6 135 6 HOH HOH A . 1947 | B 2 HOH 7 136 7 HOH HOH A . 1948 | B 2 HOH 8 137 8 HOH HOH A . 1949 | B 2 HOH 9 138 9 HOH HOH A . 1950 | B 2 HOH 10 139 10 HOH HOH A . 1951 | B 2 HOH 11 140 11 HOH HOH A . 1952 | B 2 HOH 12 141 12 HOH HOH A . 1953 | B 2 HOH 13 142 13 HOH HOH A . 1954 | B 2 HOH 14 143 14 HOH HOH A . 1955 | B 2 HOH 15 144 15 HOH HOH A . 1956 | B 2 HOH 16 145 16 HOH HOH A . 1957 | B 2 HOH 17 146 17 HOH HOH A . 1958 | B 2 HOH 18 147 18 HOH HOH A . 1959 | B 2 HOH 19 148 19 HOH HOH A . 1960 | B 2 HOH 20 149 20 HOH HOH A . 1961 | B 2 HOH 21 150 21 HOH HOH A . 1962 | B 2 HOH 22 151 22 HOH HOH A . 1963 | B 2 HOH 23 152 23 HOH HOH A . 1964 | B 2 HOH 24 153 24 HOH HOH A . 1965 | B 2 HOH 25 154 25 HOH HOH A . 1966 | B 2 HOH 26 155 26 HOH HOH A . 1967 | B 2 HOH 27 156 27 HOH HOH A . 1968 | B 2 HOH 28 157 28 HOH HOH A . 1969 | B 2 HOH 29 158 29 HOH HOH A . 1970 | B 2 HOH 30 159 30 HOH HOH A . 1971 | B 2 HOH 31 160 31 HOH HOH A . 1972 | B 2 HOH 32 161 32 HOH HOH A . 1973 | B 2 HOH 33 162 33 HOH HOH A . 1974 | B 2 HOH 34 163 34 HOH HOH A . 1975 | B 2 HOH 35 164 35 HOH HOH A . 1976 | B 2 HOH 36 165 36 HOH HOH A . 1977 | B 2 HOH 37 166 37 HOH HOH A . 1978 | B 2 HOH 38 167 38 HOH HOH A . 1979 | B 2 HOH 39 168 39 HOH HOH A . 1980 | B 2 HOH 40 169 40 HOH HOH A . 1981 | B 2 HOH 41 170 41 HOH HOH A . 1982 | B 2 HOH 42 171 42 HOH HOH A . 1983 | B 2 HOH 43 172 43 HOH HOH A . 1984 | B 2 HOH 44 173 44 HOH HOH A . 1985 | B 2 HOH 45 174 45 HOH HOH A . 1986 | B 2 HOH 46 175 46 HOH HOH A . 1987 | B 2 HOH 47 176 47 HOH HOH A . 1988 | B 2 HOH 48 177 48 HOH HOH A . 1989 | B 2 HOH 49 178 49 HOH HOH A . 1990 | B 2 HOH 50 179 50 HOH HOH A . 1991 | B 2 HOH 51 180 51 HOH HOH A . 1992 | B 2 HOH 52 181 52 HOH HOH A . 1993 | B 2 HOH 53 182 53 HOH HOH A . 1994 | B 2 HOH 54 183 54 HOH HOH A . 1995 | B 2 HOH 55 184 55 HOH HOH A . 1996 | B 2 HOH 56 185 56 HOH HOH A . 1997 | B 2 HOH 57 186 57 HOH HOH A . 1998 | B 2 HOH 58 187 58 HOH HOH A . 1999 | B 2 HOH 59 188 59 HOH HOH A . 2000 | B 2 HOH 60 189 60 HOH HOH A . 2001 | B 2 HOH 61 190 61 HOH HOH A . 2002 | B 2 HOH 62 191 62 HOH HOH A . 2003 | B 2 HOH 63 192 63 HOH HOH A . 2004 | B 2 HOH 64 193 64 HOH HOH A . 2005 | B 2 HOH 65 194 65 HOH HOH A . 2006 | B 2 HOH 66 195 66 HOH HOH A . 2007 | B 2 HOH 67 196 67 HOH HOH A . 2008 | B 2 HOH 68 197 68 HOH HOH A . 2009 | B 2 HOH 69 198 69 HOH HOH A . 2010 | B 2 HOH 70 199 70 HOH HOH A . 2011 | B 2 HOH 71 200 71 HOH HOH A . 2012 | B 2 HOH 72 201 72 HOH HOH A . 2013 | B 2 HOH 73 202 73 HOH HOH A . 2014 | B 2 HOH 74 203 74 HOH HOH A . 2015 | B 2 HOH 75 204 75 HOH HOH A . 2016 | B 2 HOH 76 205 76 HOH HOH A . 2017 | B 2 HOH 77 206 77 HOH HOH A . 2018 | B 2 HOH 78 207 78 HOH HOH A . 2019 | # 2020 | _pdbx_struct_assembly.id 1 2021 | _pdbx_struct_assembly.details author_defined_assembly 2022 | _pdbx_struct_assembly.method_details ? 2023 | _pdbx_struct_assembly.oligomeric_details monomeric 2024 | _pdbx_struct_assembly.oligomeric_count 1 2025 | # 2026 | _pdbx_struct_assembly_gen.assembly_id 1 2027 | _pdbx_struct_assembly_gen.oper_expression 1 2028 | _pdbx_struct_assembly_gen.asym_id_list A,B 2029 | # 2030 | _pdbx_struct_oper_list.id 1 2031 | _pdbx_struct_oper_list.type 'identity operation' 2032 | _pdbx_struct_oper_list.name 1_555 2033 | _pdbx_struct_oper_list.symmetry_operation x,y,z 2034 | _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 2035 | _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 2036 | _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 2037 | _pdbx_struct_oper_list.vector[1] 0.0000000000 2038 | _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 2039 | _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 2040 | _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 2041 | _pdbx_struct_oper_list.vector[2] 0.0000000000 2042 | _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 2043 | _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 2044 | _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 2045 | _pdbx_struct_oper_list.vector[3] 0.0000000000 2046 | # 2047 | loop_ 2048 | _pdbx_audit_revision_history.ordinal 2049 | _pdbx_audit_revision_history.data_content_type 2050 | _pdbx_audit_revision_history.major_revision 2051 | _pdbx_audit_revision_history.minor_revision 2052 | _pdbx_audit_revision_history.revision_date 2053 | 1 'Structure model' 1 0 1997-11-19 2054 | 2 'Structure model' 1 1 2008-03-24 2055 | 3 'Structure model' 1 2 2011-07-13 2056 | # 2057 | _pdbx_audit_revision_details.ordinal 1 2058 | _pdbx_audit_revision_details.revision_ordinal 1 2059 | _pdbx_audit_revision_details.data_content_type 'Structure model' 2060 | _pdbx_audit_revision_details.provider repository 2061 | _pdbx_audit_revision_details.type 'Initial release' 2062 | _pdbx_audit_revision_details.description ? 2063 | # 2064 | loop_ 2065 | _pdbx_audit_revision_group.ordinal 2066 | _pdbx_audit_revision_group.revision_ordinal 2067 | _pdbx_audit_revision_group.data_content_type 2068 | _pdbx_audit_revision_group.group 2069 | 1 2 'Structure model' 'Version format compliance' 2070 | 2 3 'Structure model' 'Version format compliance' 2071 | # 2072 | loop_ 2073 | _software.name 2074 | _software.classification 2075 | _software.version 2076 | _software.citation_id 2077 | _software.pdbx_ordinal 2078 | RIGAKU 'data collection' . ? 1 2079 | BIOTEX 'data reduction' . ? 2 2080 | X-PLOR 'model building' . ? 3 2081 | GPRLSA refinement . ? 4 2082 | X-PLOR refinement . ? 5 2083 | RIGAKU 'data reduction' . ? 6 2084 | BIOTEX 'data scaling' . ? 7 2085 | X-PLOR phasing . ? 8 2086 | # 2087 | _pdbx_validate_close_contact.id 1 2088 | _pdbx_validate_close_contact.PDB_model_num 1 2089 | _pdbx_validate_close_contact.auth_atom_id_1 NH2 2090 | _pdbx_validate_close_contact.auth_asym_id_1 A 2091 | _pdbx_validate_close_contact.auth_comp_id_1 ARG 2092 | _pdbx_validate_close_contact.auth_seq_id_1 45 2093 | _pdbx_validate_close_contact.PDB_ins_code_1 ? 2094 | _pdbx_validate_close_contact.label_alt_id_1 ? 2095 | _pdbx_validate_close_contact.auth_atom_id_2 NH2 2096 | _pdbx_validate_close_contact.auth_asym_id_2 A 2097 | _pdbx_validate_close_contact.auth_comp_id_2 ARG 2098 | _pdbx_validate_close_contact.auth_seq_id_2 68 2099 | _pdbx_validate_close_contact.PDB_ins_code_2 ? 2100 | _pdbx_validate_close_contact.label_alt_id_2 ? 2101 | _pdbx_validate_close_contact.dist 2.16 2102 | # 2103 | _pdbx_validate_symm_contact.id 1 2104 | _pdbx_validate_symm_contact.PDB_model_num 1 2105 | _pdbx_validate_symm_contact.auth_atom_id_1 OD1 2106 | _pdbx_validate_symm_contact.auth_asym_id_1 A 2107 | _pdbx_validate_symm_contact.auth_comp_id_1 ASN 2108 | _pdbx_validate_symm_contact.auth_seq_id_1 19 2109 | _pdbx_validate_symm_contact.PDB_ins_code_1 ? 2110 | _pdbx_validate_symm_contact.label_alt_id_1 ? 2111 | _pdbx_validate_symm_contact.site_symmetry_1 1_555 2112 | _pdbx_validate_symm_contact.auth_atom_id_2 ND2 2113 | _pdbx_validate_symm_contact.auth_asym_id_2 A 2114 | _pdbx_validate_symm_contact.auth_comp_id_2 ASN 2115 | _pdbx_validate_symm_contact.auth_seq_id_2 39 2116 | _pdbx_validate_symm_contact.PDB_ins_code_2 ? 2117 | _pdbx_validate_symm_contact.label_alt_id_2 ? 2118 | _pdbx_validate_symm_contact.site_symmetry_2 1_556 2119 | _pdbx_validate_symm_contact.dist 2.09 2120 | # 2121 | loop_ 2122 | _pdbx_validate_rmsd_angle.id 2123 | _pdbx_validate_rmsd_angle.PDB_model_num 2124 | _pdbx_validate_rmsd_angle.auth_atom_id_1 2125 | _pdbx_validate_rmsd_angle.auth_asym_id_1 2126 | _pdbx_validate_rmsd_angle.auth_comp_id_1 2127 | _pdbx_validate_rmsd_angle.auth_seq_id_1 2128 | _pdbx_validate_rmsd_angle.PDB_ins_code_1 2129 | _pdbx_validate_rmsd_angle.label_alt_id_1 2130 | _pdbx_validate_rmsd_angle.auth_atom_id_2 2131 | _pdbx_validate_rmsd_angle.auth_asym_id_2 2132 | _pdbx_validate_rmsd_angle.auth_comp_id_2 2133 | _pdbx_validate_rmsd_angle.auth_seq_id_2 2134 | _pdbx_validate_rmsd_angle.PDB_ins_code_2 2135 | _pdbx_validate_rmsd_angle.label_alt_id_2 2136 | _pdbx_validate_rmsd_angle.auth_atom_id_3 2137 | _pdbx_validate_rmsd_angle.auth_asym_id_3 2138 | _pdbx_validate_rmsd_angle.auth_comp_id_3 2139 | _pdbx_validate_rmsd_angle.auth_seq_id_3 2140 | _pdbx_validate_rmsd_angle.PDB_ins_code_3 2141 | _pdbx_validate_rmsd_angle.label_alt_id_3 2142 | _pdbx_validate_rmsd_angle.angle_value 2143 | _pdbx_validate_rmsd_angle.angle_target_value 2144 | _pdbx_validate_rmsd_angle.angle_deviation 2145 | _pdbx_validate_rmsd_angle.angle_standard_deviation 2146 | _pdbx_validate_rmsd_angle.linker_flag 2147 | 1 1 NE A ARG 14 ? ? CZ A ARG 14 ? ? NH1 A ARG 14 ? ? 116.12 120.30 -4.18 0.50 N 2148 | 2 1 CB A ASP 18 ? ? CG A ASP 18 ? ? OD1 A ASP 18 ? ? 124.40 118.30 6.10 0.90 N 2149 | 3 1 CD A ARG 21 ? ? NE A ARG 21 ? ? CZ A ARG 21 ? ? 137.17 123.60 13.57 1.40 N 2150 | 4 1 NE A ARG 21 ? ? CZ A ARG 21 ? ? NH2 A ARG 21 ? ? 125.39 120.30 5.09 0.50 N 2151 | 5 1 NE A ARG 45 ? ? CZ A ARG 45 ? ? NH1 A ARG 45 ? ? 124.95 120.30 4.65 0.50 N 2152 | 6 1 NE A ARG 45 ? ? CZ A ARG 45 ? ? NH2 A ARG 45 ? ? 114.60 120.30 -5.70 0.50 N 2153 | 7 1 CB A ASP 66 ? ? CG A ASP 66 ? ? OD1 A ASP 66 ? ? 124.87 118.30 6.57 0.90 N 2154 | 8 1 CB A ASP 66 ? ? CG A ASP 66 ? ? OD2 A ASP 66 ? ? 111.14 118.30 -7.16 0.90 N 2155 | 9 1 NE A ARG 68 ? ? CZ A ARG 68 ? ? NH1 A ARG 68 ? ? 129.15 120.30 8.85 0.50 N 2156 | 10 1 NE A ARG 68 ? ? CZ A ARG 68 ? ? NH2 A ARG 68 ? ? 113.82 120.30 -6.48 0.50 N 2157 | 11 1 NE A ARG 73 ? ? CZ A ARG 73 ? ? NH2 A ARG 73 ? ? 115.86 120.30 -4.44 0.50 N 2158 | 12 1 CB A ASP 87 ? ? CG A ASP 87 ? ? OD1 A ASP 87 ? ? 126.87 118.30 8.57 0.90 N 2159 | 13 1 NE A ARG 112 ? ? CZ A ARG 112 ? ? NH1 A ARG 112 ? ? 124.73 120.30 4.43 0.50 N 2160 | 14 1 NE A ARG 125 ? ? CZ A ARG 125 ? ? NH2 A ARG 125 ? ? 115.32 120.30 -4.98 0.50 N 2161 | 15 1 NE A ARG 128 ? ? CZ A ARG 128 ? ? NH1 A ARG 128 ? ? 123.35 120.30 3.05 0.50 N 2162 | # 2163 | _pdbx_validate_main_chain_plane.id 1 2164 | _pdbx_validate_main_chain_plane.PDB_model_num 1 2165 | _pdbx_validate_main_chain_plane.auth_comp_id ARG 2166 | _pdbx_validate_main_chain_plane.auth_asym_id A 2167 | _pdbx_validate_main_chain_plane.auth_seq_id 128 2168 | _pdbx_validate_main_chain_plane.PDB_ins_code ? 2169 | _pdbx_validate_main_chain_plane.label_alt_id ? 2170 | _pdbx_validate_main_chain_plane.improper_torsion_angle 10.17 2171 | # 2172 | loop_ 2173 | _pdbx_validate_planes.id 2174 | _pdbx_validate_planes.PDB_model_num 2175 | _pdbx_validate_planes.auth_comp_id 2176 | _pdbx_validate_planes.auth_asym_id 2177 | _pdbx_validate_planes.auth_seq_id 2178 | _pdbx_validate_planes.PDB_ins_code 2179 | _pdbx_validate_planes.label_alt_id 2180 | _pdbx_validate_planes.rmsd 2181 | _pdbx_validate_planes.type 2182 | 1 1 ARG A 14 ? ? 0.116 'SIDE CHAIN' 2183 | 2 1 ARG A 21 ? ? 0.211 'SIDE CHAIN' 2184 | 3 1 ARG A 68 ? ? 0.155 'SIDE CHAIN' 2185 | 4 1 ARG A 73 ? ? 0.254 'SIDE CHAIN' 2186 | 5 1 ARG A 112 ? ? 0.152 'SIDE CHAIN' 2187 | 6 1 ARG A 114 ? ? 0.131 'SIDE CHAIN' 2188 | # 2189 | _pdbx_entity_nonpoly.entity_id 2 2190 | _pdbx_entity_nonpoly.name water 2191 | _pdbx_entity_nonpoly.comp_id HOH 2192 | # 2193 | --------------------------------------------------------------------------------