From 9600cef746957aae34dfa4a4df1f1bb68deca5cf Mon Sep 17 00:00:00 2001 From: Orion Cohen <27712051+orionarcher@users.noreply.github.com> Date: Fri, 27 Sep 2024 10:40:07 -0400 Subject: [PATCH 1/6] Excise openff dependency from openmm testing (#993) * Excise openff dependency from openmm testing * Remove commmented out code * Update src/atomate2/openmm/jobs/base.py Co-authored-by: Janosh Riebesell * Respond to Yanosh PR and fix type of OpenMM Flow * Fix typo, lint * Add dataclass tag where needed --------- Co-authored-by: Janosh Riebesell --- src/atomate2/openmm/flows/core.py | 4 +- src/atomate2/openmm/jobs/base.py | 11 +++- src/atomate2/openmm/utils.py | 39 ++++++++++++ tests/openff_md/test_core.py | 5 +- tests/openff_md/test_utils.py | 28 ++++---- tests/openmm_md/conftest.py | 85 +++++++++++++++---------- tests/openmm_md/flows/test_core.py | 25 +++----- tests/openmm_md/jobs/test_base.py | 27 +++++--- tests/openmm_md/jobs/test_core.py | 51 +++++++++++---- tests/openmm_md/jobs/test_generate.py | 9 ++- tests/test_data/openmm/interchange.json | 1 + 11 files changed, 195 insertions(+), 90 deletions(-) create mode 100644 tests/test_data/openmm/interchange.json diff --git a/src/atomate2/openmm/flows/core.py b/src/atomate2/openmm/flows/core.py index 15ca62fb62..8b226fc95e 100644 --- a/src/atomate2/openmm/flows/core.py +++ b/src/atomate2/openmm/flows/core.py @@ -8,7 +8,7 @@ from typing import TYPE_CHECKING from emmet.core.openmm import Calculation, OpenMMInterchange, OpenMMTaskDocument -from jobflow import Flow, Job, Response +from jobflow import Flow, Job, Maker, Response from monty.json import MontyDecoder, MontyEncoder from atomate2.openmm.jobs.base import openmm_job @@ -68,7 +68,7 @@ def collect_outputs( @dataclass -class OpenMMFlowMaker: +class OpenMMFlowMaker(Maker): """Run a production simulation. This flexible flow links together any flows of OpenMM jobs in diff --git a/src/atomate2/openmm/jobs/base.py b/src/atomate2/openmm/jobs/base.py index 9c190cbafc..e2f1aa2769 100644 --- a/src/atomate2/openmm/jobs/base.py +++ b/src/atomate2/openmm/jobs/base.py @@ -524,6 +524,11 @@ def _update_interchange( interchange.box = state.getPeriodicBoxVectors(asNumpy=True) elif isinstance(interchange, OpenMMInterchange): interchange.state = XmlSerializer.serialize(state) + else: + raise TypeError( + f"Interchange must be an Interchange or " + f"OpenMMInterchange object, got {type(interchange).__name__}" + ) def _create_structure( self, sim: Simulation, prev_task: OpenMMTaskDocument | None = None @@ -607,8 +612,10 @@ def _create_task_doc( prev_task = prev_task or OpenMMTaskDocument() - interchange_json = interchange.json() - # interchange_bytes = interchange_json.encode("utf-8") + if isinstance(interchange, Interchange): + interchange_json = interchange.json() + else: + interchange_json = interchange.model_dump_json() return OpenMMTaskDocument( tags=tags, diff --git a/src/atomate2/openmm/utils.py b/src/atomate2/openmm/utils.py index 5ab5e2b151..5939a51742 100644 --- a/src/atomate2/openmm/utils.py +++ b/src/atomate2/openmm/utils.py @@ -2,6 +2,7 @@ from __future__ import annotations +import io import re import tempfile import time @@ -9,8 +10,15 @@ from pathlib import Path from typing import TYPE_CHECKING +import numpy as np +import openmm.unit as omm_unit +from emmet.core.openmm import OpenMMInterchange +from openmm import LangevinMiddleIntegrator, XmlSerializer +from openmm.app import PDBFile + if TYPE_CHECKING: from emmet.core.openmm import OpenMMTaskDocument + from openff.interchange import Interchange def download_opls_xml( @@ -132,3 +140,34 @@ def task_reports(task: OpenMMTaskDocument, traj_or_state: str = "traj") -> bool: else: raise ValueError("traj_or_state must be 'traj' or 'state'") return calc_input.n_steps >= report_freq + + +def openff_to_openmm_interchange( + openff_interchange: Interchange, +) -> OpenMMInterchange: + """Convert an OpenFF Interchange object to an OpenMM Interchange object.""" + integrator = LangevinMiddleIntegrator( + 300 * omm_unit.kelvin, + 10.0 / omm_unit.picoseconds, + 1.0 * omm_unit.femtoseconds, + ) + sim = openff_interchange.to_openmm_simulation(integrator) + state = sim.context.getState( + getPositions=True, + getVelocities=True, + enforcePeriodicBox=True, + ) + with io.StringIO() as buffer: + PDBFile.writeFile( + sim.topology, + np.zeros(shape=(sim.topology.getNumAtoms(), 3)), + file=buffer, + ) + buffer.seek(0) + pdb = buffer.read() + + return OpenMMInterchange( + system=XmlSerializer.serialize(sim.system), + state=XmlSerializer.serialize(state), + topology=pdb, + ) diff --git a/tests/openff_md/test_core.py b/tests/openff_md/test_core.py index 77679d9a1b..e4f07fe422 100644 --- a/tests/openff_md/test_core.py +++ b/tests/openff_md/test_core.py @@ -1,8 +1,11 @@ +import pytest from emmet.core.openff import ClassicalMDTaskDocument, MoleculeSpec -from openff.interchange import Interchange from atomate2.openff.core import generate_interchange +pytest.importorskip("openff.toolkit") +from openff.interchange import Interchange # noqa: E402 + def test_generate_interchange(mol_specs_small, run_job): mass_density = 1 diff --git a/tests/openff_md/test_utils.py b/tests/openff_md/test_utils.py index e3591cab43..d16286ef68 100644 --- a/tests/openff_md/test_utils.py +++ b/tests/openff_md/test_utils.py @@ -1,21 +1,8 @@ import numpy as np -import openff.toolkit as tk import pymatgen import pytest from emmet.core.openff import MoleculeSpec -from openff.interchange import Interchange -from openff.toolkit.topology import Topology -from openff.toolkit.topology.molecule import Molecule -from openff.units import Quantity from pymatgen.analysis.graphs import MoleculeGraph -from pymatgen.io.openff import ( - add_conformer, - assign_partial_charges, - create_openff_mol, - get_atom_map, - infer_openff_mol, - mol_graph_to_openff_mol, -) from atomate2.openff.utils import ( counts_from_box_size, @@ -24,6 +11,21 @@ merge_specs_by_name_and_smiles, ) +pytest.importorskip("openff.toolkit") +import openff.toolkit as tk # noqa: E402 +from openff.interchange import Interchange # noqa: E402 +from openff.toolkit.topology import Topology # noqa: E402 +from openff.toolkit.topology.molecule import Molecule # noqa: E402 +from openff.units import Quantity # noqa: E402 +from pymatgen.io.openff import ( # noqa: E402 + add_conformer, + assign_partial_charges, + create_openff_mol, + get_atom_map, + infer_openff_mol, + mol_graph_to_openff_mol, +) + def test_molgraph_to_openff_pf6(mol_files): """transform a water MoleculeGraph to a OpenFF water molecule""" diff --git a/tests/openmm_md/conftest.py b/tests/openmm_md/conftest.py index 4bb1d843a3..d8d69e2c2f 100644 --- a/tests/openmm_md/conftest.py +++ b/tests/openmm_md/conftest.py @@ -1,12 +1,6 @@ -import openff.toolkit as tk import pytest +from emmet.core.openmm import OpenMMInterchange from jobflow import run_locally -from openff.interchange import Interchange -from openff.interchange.components._packmol import pack_box -from openff.toolkit import ForceField -from openff.units import unit - -from atomate2.openff.utils import create_mol_spec, merge_specs_by_name_and_smiles @pytest.fixture @@ -18,37 +12,62 @@ def run_job(job): return run_job -@pytest.fixture +@pytest.fixture(scope="package") def openmm_data(test_dir): return test_dir / "openmm" @pytest.fixture(scope="package") -def interchange(): - o = create_mol_spec("O", 300, charge_method="mmff94") - cco = create_mol_spec("CCO", 10, charge_method="mmff94") - cco2 = create_mol_spec("CCO", 20, name="cco2", charge_method="mmff94") - mol_specs = [o, cco, cco2] - mol_specs.sort( - key=lambda x: tk.Molecule.from_json(x.openff_mol).to_smiles() + x.name - ) - - topology = pack_box( - molecules=[tk.Molecule.from_json(spec.openff_mol) for spec in mol_specs], - number_of_copies=[spec.count for spec in mol_specs], - mass_density=0.8 * unit.grams / unit.milliliter, - ) - - mol_specs = merge_specs_by_name_and_smiles(mol_specs) - - return Interchange.from_smirnoff( - force_field=ForceField("openff_unconstrained-2.1.1.offxml"), - topology=topology, - charge_from_molecules=[ - tk.Molecule.from_json(spec.openff_mol) for spec in mol_specs - ], - allow_nonintegral_charges=True, - ) +def interchange(openmm_data): + # we use openff to generate the interchange object that we test on + # but we don't want to create a logical dependency on openff, in + # case the user has another way of generating the interchange object + regenerate_test_data = False + if regenerate_test_data: + import openff.toolkit as tk + from openff.interchange import Interchange + from openff.interchange.components._packmol import pack_box + from openff.toolkit import ForceField + from openff.units import unit + + from atomate2.openff.utils import ( + create_mol_spec, + merge_specs_by_name_and_smiles, + ) + from atomate2.openmm.utils import openff_to_openmm_interchange + + o = create_mol_spec("O", 300, charge_method="mmff94") + cco = create_mol_spec("CCO", 10, charge_method="mmff94") + cco2 = create_mol_spec("CCO", 20, name="cco2", charge_method="mmff94") + mol_specs = [o, cco, cco2] + mol_specs.sort( + key=lambda x: tk.Molecule.from_json(x.openff_mol).to_smiles() + x.name + ) + + topology = pack_box( + molecules=[tk.Molecule.from_json(spec.openff_mol) for spec in mol_specs], + number_of_copies=[spec.count for spec in mol_specs], + mass_density=0.8 * unit.grams / unit.milliliter, + ) + + mol_specs = merge_specs_by_name_and_smiles(mol_specs) + + openff_interchange = Interchange.from_smirnoff( + force_field=ForceField("openff_unconstrained-2.1.1.offxml"), + topology=topology, + charge_from_molecules=[ + tk.Molecule.from_json(spec.openff_mol) for spec in mol_specs + ], + allow_nonintegral_charges=True, + ) + + openmm_interchange = openff_to_openmm_interchange(openff_interchange) + + with open(openmm_data / "interchange.json", "w") as file: + file.write(openmm_interchange.model_dump_json()) + + with open(openmm_data / "interchange.json") as file: + return OpenMMInterchange.model_validate_json(file.read()) @pytest.fixture diff --git a/tests/openmm_md/flows/test_core.py b/tests/openmm_md/flows/test_core.py index b43d95103a..e5cb1fdc10 100644 --- a/tests/openmm_md/flows/test_core.py +++ b/tests/openmm_md/flows/test_core.py @@ -1,15 +1,16 @@ from __future__ import annotations +import io import json from pathlib import Path import numpy as np import pytest -from emmet.core.openmm import OpenMMTaskDocument +from emmet.core.openmm import OpenMMInterchange, OpenMMTaskDocument from jobflow import Flow from MDAnalysis import Universe from monty.json import MontyDecoder -from openff.interchange import Interchange +from openmm.app import PDBFile from atomate2.openmm.flows.core import OpenMMFlowMaker from atomate2.openmm.jobs import EnergyMinimizationMaker, NPTMaker, NVTMaker @@ -156,22 +157,13 @@ def test_flow_maker(interchange, run_job): calc_output = task_doc.calcs_reversed[0].output assert len(calc_output.steps_reported) == 5 - all_steps = [calc.output.steps_reported for calc in task_doc.calcs_reversed] - assert all_steps == [ - [1, 2, 3, 4, 5], - [1], - [1, 2], - [1, 2], - [1, 2, 3, 4, 5], - None, - ] # Test that the state interval is respected - assert calc_output.steps_reported == list(range(1, 6)) + assert calc_output.steps_reported == list(range(11, 16)) assert calc_output.traj_file == "trajectory5.dcd" assert calc_output.state_file == "state5.csv" - interchange = Interchange.parse_raw(task_doc.interchange) - topology = interchange.to_openmm_topology() + interchange = OpenMMInterchange.model_validate_json(task_doc.interchange) + topology = PDBFile(io.StringIO(interchange.topology)).getTopology() u = Universe(topology, str(Path(task_doc.dir_name) / "trajectory5.dcd")) assert len(u.trajectory) == 5 @@ -184,8 +176,9 @@ def test_traj_blob_embed(interchange, run_job, tmp_path): nvt_job = nvt.make(interchange) task_doc = run_job(nvt_job) - interchange = Interchange.parse_raw(task_doc.interchange) - topology = interchange.to_openmm_topology() + interchange = OpenMMInterchange.model_validate_json(task_doc.interchange) + topology = PDBFile(io.StringIO(interchange.topology)).getTopology() + u = Universe(topology, str(Path(task_doc.dir_name) / "trajectory.dcd")) assert len(u.trajectory) == 2 diff --git a/tests/openmm_md/jobs/test_base.py b/tests/openmm_md/jobs/test_base.py index 6b120a9f83..b919844bcc 100644 --- a/tests/openmm_md/jobs/test_base.py +++ b/tests/openmm_md/jobs/test_base.py @@ -6,6 +6,7 @@ from emmet.core.openmm import Calculation, CalculationInput, OpenMMTaskDocument from jobflow import Flow, Job from mdareporter import MDAReporter +from openmm import XmlSerializer from openmm.app import Simulation, StateDataReporter from openmm.openmm import LangevinMiddleIntegrator from openmm.unit import kelvin, picoseconds @@ -70,22 +71,30 @@ def test_create_simulation(interchange): def test_update_interchange(interchange): interchange = copy.deepcopy(interchange) maker = BaseOpenMMMaker(wrap_traj=True) + sim = maker._create_simulation(interchange) # noqa: SLF001 - start_positions = interchange.positions - start_velocities = interchange.velocities - start_box = interchange.box + + state = XmlSerializer.deserialize(interchange.state) + start_positions = state.getPositions(asNumpy=True) + start_velocities = state.getVelocities(asNumpy=True) + start_box = state.getPeriodicBoxVectors() # Run the simulation for one step - sim.step(1) + sim.step(2) maker._update_interchange(interchange, sim, None) # noqa: SLF001 - assert interchange.positions.shape == start_positions.shape - assert interchange.velocities.shape == (1170, 3) + new_state = XmlSerializer.deserialize(interchange.state) + new_positions = new_state.getPositions(asNumpy=True) + new_velocities = new_state.getVelocities(asNumpy=True) + new_box = new_state.getPeriodicBoxVectors() + + assert new_positions.shape == start_positions.shape + assert new_velocities.shape == start_velocities.shape - assert np.any(interchange.positions != start_positions) - assert np.any(interchange.velocities != start_velocities) - assert np.all(interchange.box == start_box) + assert not np.all(new_positions == start_positions) + assert not np.all(new_velocities == start_velocities) + assert np.all(new_box == start_box) def test_create_task_doc(interchange, tmp_path): diff --git a/tests/openmm_md/jobs/test_core.py b/tests/openmm_md/jobs/test_core.py index cfa3b5173e..5d0c372634 100644 --- a/tests/openmm_md/jobs/test_core.py +++ b/tests/openmm_md/jobs/test_core.py @@ -1,5 +1,6 @@ import numpy as np -from openff.interchange import Interchange +from emmet.core.openmm import OpenMMInterchange +from openmm import XmlSerializer from atomate2.openmm.jobs import ( EnergyMinimizationMaker, @@ -10,33 +11,53 @@ def test_energy_minimization_maker(interchange, run_job): + state = XmlSerializer.deserialize(interchange.state) + start_positions = state.getPositions(asNumpy=True) + maker = EnergyMinimizationMaker(max_iterations=1) base_job = maker.make(interchange) task_doc = run_job(base_job) - new_interchange = Interchange.parse_raw(task_doc.interchange) - assert np.any(new_interchange.positions != interchange.positions) + new_interchange = OpenMMInterchange.model_validate_json(task_doc.interchange) + new_state = XmlSerializer.deserialize(new_interchange.state) + new_positions = new_state.getPositions(asNumpy=True) + + assert not np.all(new_positions == start_positions) def test_npt_maker(interchange, run_job): + state = XmlSerializer.deserialize(interchange.state) + start_positions = state.getPositions(asNumpy=True) + start_box = state.getPeriodicBoxVectors() + maker = NPTMaker(n_steps=10, pressure=0.1, pressure_update_frequency=1) base_job = maker.make(interchange) task_doc = run_job(base_job) - new_interchange = Interchange.parse_raw(task_doc.interchange) + + new_interchange = OpenMMInterchange.model_validate_json(task_doc.interchange) + new_state = XmlSerializer.deserialize(new_interchange.state) + new_positions = new_state.getPositions(asNumpy=True) + new_box = new_state.getPeriodicBoxVectors() # test that coordinates and box size has changed - assert np.any(new_interchange.positions != interchange.positions) - assert np.any(new_interchange.box != interchange.box) + assert not np.all(new_positions == start_positions) + assert not np.all(new_box == start_box) def test_nvt_maker(interchange, run_job): + state = XmlSerializer.deserialize(interchange.state) + start_positions = state.getPositions(asNumpy=True) + maker = NVTMaker(n_steps=10, state_interval=1) base_job = maker.make(interchange) task_doc = run_job(base_job) - new_interchange = Interchange.parse_raw(task_doc.interchange) + + new_interchange = OpenMMInterchange.model_validate_json(task_doc.interchange) + new_state = XmlSerializer.deserialize(new_interchange.state) + new_positions = new_state.getPositions(asNumpy=True) # test that coordinates have changed - assert np.any(new_interchange.positions != interchange.positions) + assert not np.all(new_positions == start_positions) # Test length of state attributes in calculation output calc_output = task_doc.calcs_reversed[0].output @@ -47,12 +68,20 @@ def test_nvt_maker(interchange, run_job): def test_temp_change_maker(interchange, run_job): + state = XmlSerializer.deserialize(interchange.state) + start_positions = state.getPositions(asNumpy=True) + maker = TempChangeMaker(n_steps=10, temperature=310, temp_steps=10) base_job = maker.make(interchange) task_doc = run_job(base_job) - new_interchange = Interchange.parse_raw(task_doc.interchange) - # test that coordinates have changed and starting temperature is present and correct - assert np.any(new_interchange.positions != interchange.positions) + new_interchange = OpenMMInterchange.model_validate_json(task_doc.interchange) + new_state = XmlSerializer.deserialize(new_interchange.state) + new_positions = new_state.getPositions(asNumpy=True) + + # test that coordinates have changed + assert not np.all(new_positions == start_positions) + + # test that temperature was updated correctly in the input assert task_doc.calcs_reversed[0].input.temperature == 310 assert task_doc.calcs_reversed[0].input.starting_temperature == 298 diff --git a/tests/openmm_md/jobs/test_generate.py b/tests/openmm_md/jobs/test_generate.py index e7784a6319..f1d7517b37 100644 --- a/tests/openmm_md/jobs/test_generate.py +++ b/tests/openmm_md/jobs/test_generate.py @@ -1,9 +1,7 @@ import numpy as np -import openff.toolkit as tk +import pytest from emmet.core.openmm import OpenMMInterchange from jobflow import Flow -from openff.interchange.components._packmol import pack_box -from openff.units import unit from openmm import XmlSerializer from atomate2.openff.utils import create_mol_spec @@ -15,6 +13,11 @@ generate_openmm_interchange, ) +pytest.importorskip("openff.toolkit") +import openff.toolkit as tk # noqa: E402 +from openff.interchange.components._packmol import pack_box # noqa: E402 +from openff.units import unit # noqa: E402 + def test_create_system_from_xml(openmm_data): # load strings of xml files into dict diff --git a/tests/test_data/openmm/interchange.json b/tests/test_data/openmm/interchange.json new file mode 100644 index 0000000000..e96dd7bfd4 --- /dev/null +++ b/tests/test_data/openmm/interchange.json @@ -0,0 +1 @@ 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1 CREATED WITH OPENMM 8.1.2, 2024-09-26\nCRYST1 27.109 27.109 27.109 60.00 60.00 90.00 P 1 1 \nHETATM 1 C1x UNK A 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 2 C2x UNK A 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 3 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 4 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 5 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 6 H3x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 7 H4x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 8 H5x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 9 H6x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 10 UNK A 1\nHETATM 11 C1x UNK B 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 12 C2x UNK B 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 13 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 14 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 15 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 16 H3x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 17 H4x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 18 H5x UNK B 1 0.000 0.000 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0.00 H \nHETATM 118 H5x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 119 H6x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 120 UNK L 1\nHETATM 121 C1x UNK M 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 122 C2x UNK M 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 123 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 124 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 125 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 126 H3x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 127 H4x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 128 H5x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 129 H6x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 130 UNK M 1\nHETATM 131 C1x UNK N 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 132 C2x UNK N 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 133 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 134 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 135 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 136 H3x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 137 H4x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 138 H5x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 139 H6x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 140 UNK N 1\nHETATM 141 C1x UNK O 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 142 C2x UNK O 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 143 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 144 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 145 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 146 H3x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 147 H4x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 148 H5x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 149 H6x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 150 UNK O 1\nHETATM 151 C1x UNK P 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 152 C2x UNK P 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 153 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 154 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 155 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 156 H3x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 157 H4x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 158 H5x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 159 H6x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 160 UNK P 1\nHETATM 161 C1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 162 C2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 163 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 164 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 165 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 166 H3x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 167 H4x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 168 H5x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 169 H6x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 170 UNK Q 1\nHETATM 171 C1x UNK R 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 172 C2x UNK R 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 173 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 174 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 175 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 176 H3x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 177 H4x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 178 H5x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 179 H6x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 180 UNK R 1\nHETATM 181 C1x UNK S 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 182 C2x UNK S 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 183 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 184 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 185 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 186 H3x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 187 H4x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 188 H5x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 189 H6x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 190 UNK S 1\nHETATM 191 C1x UNK T 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 192 C2x UNK T 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 193 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 194 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 195 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 196 H3x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 197 H4x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 198 H5x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 199 H6x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 200 UNK T 1\nHETATM 201 C1x UNK U 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 202 C2x UNK U 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 203 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 204 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 205 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 206 H3x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 207 H4x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 208 H5x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 209 H6x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 210 UNK U 1\nHETATM 211 C1x UNK V 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 212 C2x UNK V 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 213 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 214 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 215 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 216 H3x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 217 H4x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 218 H5x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 219 H6x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 220 UNK V 1\nHETATM 221 C1x UNK W 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 222 C2x UNK W 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 223 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 224 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 225 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 226 H3x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 227 H4x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 228 H5x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 229 H6x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 230 UNK W 1\nHETATM 231 C1x UNK X 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 232 C2x UNK X 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 233 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 234 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 235 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 236 H3x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 237 H4x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 238 H5x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 239 H6x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 240 UNK X 1\nHETATM 241 C1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 242 C2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 243 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 244 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 245 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 246 H3x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 247 H4x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 248 H5x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 249 H6x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 250 UNK Y 1\nHETATM 251 C1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 252 C2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 253 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 254 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 255 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 256 H3x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 257 H4x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 258 H5x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 259 H6x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 260 UNK Z 1\nHETATM 261 C1x UNK A 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 262 C2x UNK A 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 263 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 264 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 265 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 266 H3x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 267 H4x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 268 H5x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 269 H6x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 270 UNK A 1\nHETATM 271 C1x UNK B 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 272 C2x UNK B 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 273 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 274 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 275 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 276 H3x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 277 H4x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 278 H5x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 279 H6x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 280 UNK B 1\nHETATM 281 C1x UNK C 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 282 C2x UNK C 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 283 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 284 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 285 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 286 H3x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 287 H4x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 288 H5x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 289 H6x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 290 UNK C 1\nHETATM 291 C1x UNK D 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 292 C2x UNK D 1 0.000 0.000 0.000 1.00 0.00 C \nHETATM 293 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 294 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 295 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 296 H3x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 297 H4x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 298 H5x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 299 H6x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 300 UNK D 1\nHETATM 301 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 302 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 303 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 304 UNK E 1\nHETATM 305 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 306 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 307 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 308 UNK F 1\nHETATM 309 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 310 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 311 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 312 UNK G 1\nHETATM 313 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 314 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 315 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 316 UNK H 1\nHETATM 317 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 318 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 319 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 320 UNK I 1\nHETATM 321 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 322 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 323 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 324 UNK J 1\nHETATM 325 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 326 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 327 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 328 UNK K 1\nHETATM 329 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 330 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 331 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 332 UNK L 1\nHETATM 333 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 334 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 335 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 336 UNK M 1\nHETATM 337 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 338 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 339 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 340 UNK N 1\nHETATM 341 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 342 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 343 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 344 UNK O 1\nHETATM 345 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 346 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 347 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 348 UNK P 1\nHETATM 349 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 350 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 351 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 352 UNK Q 1\nHETATM 353 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 354 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 355 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 356 UNK R 1\nHETATM 357 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 358 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 359 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 360 UNK S 1\nHETATM 361 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 362 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 363 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 364 UNK T 1\nHETATM 365 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 366 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 367 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 368 UNK U 1\nHETATM 369 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 370 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 371 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 372 UNK V 1\nHETATM 373 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 374 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 375 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 376 UNK W 1\nHETATM 377 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 378 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 379 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 380 UNK X 1\nHETATM 381 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 382 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 383 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 384 UNK Y 1\nHETATM 385 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 386 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 387 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 388 UNK Z 1\nHETATM 389 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 390 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 391 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 392 UNK A 1\nHETATM 393 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 394 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 395 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 396 UNK B 1\nHETATM 397 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 398 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 399 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 400 UNK C 1\nHETATM 401 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 402 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 403 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 404 UNK D 1\nHETATM 405 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 406 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 407 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 408 UNK E 1\nHETATM 409 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 410 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 411 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 412 UNK F 1\nHETATM 413 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 414 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 415 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 416 UNK G 1\nHETATM 417 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 418 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 419 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 420 UNK H 1\nHETATM 421 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 422 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 423 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 424 UNK I 1\nHETATM 425 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 426 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 427 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 428 UNK J 1\nHETATM 429 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 430 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 431 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 432 UNK K 1\nHETATM 433 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 434 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 435 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 436 UNK L 1\nHETATM 437 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 438 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 439 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 440 UNK M 1\nHETATM 441 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 442 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 443 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 444 UNK N 1\nHETATM 445 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 446 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 447 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 448 UNK O 1\nHETATM 449 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 450 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 451 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 452 UNK P 1\nHETATM 453 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 454 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 455 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 456 UNK Q 1\nHETATM 457 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 458 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 459 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 460 UNK R 1\nHETATM 461 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 462 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 463 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 464 UNK S 1\nHETATM 465 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 466 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 467 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 468 UNK T 1\nHETATM 469 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 470 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 471 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 472 UNK U 1\nHETATM 473 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 474 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 475 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 476 UNK V 1\nHETATM 477 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 478 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 479 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 480 UNK W 1\nHETATM 481 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 482 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 483 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 484 UNK X 1\nHETATM 485 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 486 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 487 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 488 UNK Y 1\nHETATM 489 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 490 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 491 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 492 UNK Z 1\nHETATM 493 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 494 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 495 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 496 UNK A 1\nHETATM 497 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 498 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 499 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 500 UNK B 1\nHETATM 501 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 502 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 503 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 504 UNK C 1\nHETATM 505 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 506 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 507 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 508 UNK D 1\nHETATM 509 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 510 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 511 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 512 UNK E 1\nHETATM 513 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 514 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 515 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 516 UNK F 1\nHETATM 517 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 518 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 519 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 520 UNK G 1\nHETATM 521 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 522 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 523 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 524 UNK H 1\nHETATM 525 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 526 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 527 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 528 UNK I 1\nHETATM 529 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 530 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 531 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 532 UNK J 1\nHETATM 533 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 534 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 535 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 536 UNK K 1\nHETATM 537 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 538 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 539 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 540 UNK L 1\nHETATM 541 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 542 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 543 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 544 UNK M 1\nHETATM 545 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 546 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 547 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 548 UNK N 1\nHETATM 549 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 550 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 551 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 552 UNK O 1\nHETATM 553 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 554 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 555 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 556 UNK P 1\nHETATM 557 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 558 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 559 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 560 UNK Q 1\nHETATM 561 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 562 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 563 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 564 UNK R 1\nHETATM 565 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 566 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 567 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 568 UNK S 1\nHETATM 569 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 570 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 571 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 572 UNK T 1\nHETATM 573 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 574 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 575 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 576 UNK U 1\nHETATM 577 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 578 H1x UNK V 1 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600 UNK A 1\nHETATM 601 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 602 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 603 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 604 UNK B 1\nHETATM 605 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 606 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 607 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 608 UNK C 1\nHETATM 609 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 610 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 611 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 612 UNK D 1\nHETATM 613 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 614 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 615 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 616 UNK E 1\nHETATM 617 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 618 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 619 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 620 UNK F 1\nHETATM 621 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 622 H1x UNK G 1 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644 UNK L 1\nHETATM 645 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 646 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 647 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 648 UNK M 1\nHETATM 649 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 650 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 651 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 652 UNK N 1\nHETATM 653 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 654 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 655 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 656 UNK O 1\nHETATM 657 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 658 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 659 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 660 UNK P 1\nHETATM 661 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 662 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 663 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 664 UNK Q 1\nHETATM 665 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 666 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 667 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 668 UNK R 1\nHETATM 669 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 670 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 671 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 672 UNK S 1\nHETATM 673 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 674 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 675 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 676 UNK T 1\nHETATM 677 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 678 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 679 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 680 UNK U 1\nHETATM 681 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 682 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 683 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 684 UNK V 1\nHETATM 685 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 686 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 687 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 688 UNK W 1\nHETATM 689 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 690 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 691 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 692 UNK X 1\nHETATM 693 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 694 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 695 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 696 UNK Y 1\nHETATM 697 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 698 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 699 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 700 UNK Z 1\nHETATM 701 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 702 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 703 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 704 UNK A 1\nHETATM 705 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 706 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 707 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 708 UNK B 1\nHETATM 709 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 710 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 711 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 712 UNK C 1\nHETATM 713 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 714 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 715 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 716 UNK D 1\nHETATM 717 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 718 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 719 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 720 UNK E 1\nHETATM 721 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 722 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 723 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 724 UNK F 1\nHETATM 725 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 726 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 727 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 728 UNK G 1\nHETATM 729 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 730 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 731 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 732 UNK H 1\nHETATM 733 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 734 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 735 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 736 UNK I 1\nHETATM 737 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 738 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 739 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 740 UNK J 1\nHETATM 741 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 742 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 743 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 744 UNK K 1\nHETATM 745 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 746 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 747 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 748 UNK L 1\nHETATM 749 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 750 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 751 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 752 UNK M 1\nHETATM 753 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 754 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 755 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 756 UNK N 1\nHETATM 757 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 758 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 759 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 760 UNK O 1\nHETATM 761 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 762 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 763 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 764 UNK P 1\nHETATM 765 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 766 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 767 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 768 UNK Q 1\nHETATM 769 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 770 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 771 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 772 UNK R 1\nHETATM 773 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 774 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 775 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 776 UNK S 1\nHETATM 777 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 778 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 779 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 780 UNK T 1\nHETATM 781 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 782 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 783 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 784 UNK U 1\nHETATM 785 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 786 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 787 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 788 UNK V 1\nHETATM 789 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 790 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 791 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 792 UNK W 1\nHETATM 793 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 794 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 795 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 796 UNK X 1\nHETATM 797 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 798 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 799 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 800 UNK Y 1\nHETATM 801 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 802 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 803 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 804 UNK Z 1\nHETATM 805 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 806 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 807 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 808 UNK A 1\nHETATM 809 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 810 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 811 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 812 UNK B 1\nHETATM 813 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 814 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 815 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 816 UNK C 1\nHETATM 817 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 818 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 819 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 820 UNK D 1\nHETATM 821 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 822 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 823 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 824 UNK E 1\nHETATM 825 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 826 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 827 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 828 UNK F 1\nHETATM 829 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 830 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 831 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 832 UNK G 1\nHETATM 833 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 834 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 835 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 836 UNK H 1\nHETATM 837 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 838 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 839 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 840 UNK I 1\nHETATM 841 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 842 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 843 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 844 UNK J 1\nHETATM 845 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 846 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 847 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 848 UNK K 1\nHETATM 849 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 850 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 851 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 852 UNK L 1\nHETATM 853 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 854 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 855 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 856 UNK M 1\nHETATM 857 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 858 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 859 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 860 UNK N 1\nHETATM 861 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 862 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 863 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 864 UNK O 1\nHETATM 865 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 866 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 867 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 868 UNK P 1\nHETATM 869 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 870 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 871 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 872 UNK Q 1\nHETATM 873 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 874 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 875 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 876 UNK R 1\nHETATM 877 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 878 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 879 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 880 UNK S 1\nHETATM 881 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 882 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 883 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 884 UNK T 1\nHETATM 885 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 886 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 887 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 888 UNK U 1\nHETATM 889 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 890 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 891 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 892 UNK V 1\nHETATM 893 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 894 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 895 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 896 UNK W 1\nHETATM 897 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 898 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 899 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 900 UNK X 1\nHETATM 901 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 902 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 903 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 904 UNK Y 1\nHETATM 905 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 906 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 907 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 908 UNK Z 1\nHETATM 909 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 910 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 911 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 912 UNK A 1\nHETATM 913 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 914 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 915 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 916 UNK B 1\nHETATM 917 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 918 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 919 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 920 UNK C 1\nHETATM 921 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 922 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 923 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 924 UNK D 1\nHETATM 925 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 926 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 927 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 928 UNK E 1\nHETATM 929 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 930 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 931 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 932 UNK F 1\nHETATM 933 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 934 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 935 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 936 UNK G 1\nHETATM 937 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 938 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 939 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 940 UNK H 1\nHETATM 941 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 942 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 943 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 944 UNK I 1\nHETATM 945 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 946 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 947 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 948 UNK J 1\nHETATM 949 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 950 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 951 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 952 UNK K 1\nHETATM 953 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 954 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 955 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 956 UNK L 1\nHETATM 957 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 958 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 959 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 960 UNK M 1\nHETATM 961 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 962 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 963 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 964 UNK N 1\nHETATM 965 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 966 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 967 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 968 UNK O 1\nHETATM 969 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 970 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 971 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 972 UNK P 1\nHETATM 973 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 974 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 975 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 976 UNK Q 1\nHETATM 977 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 978 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 979 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 980 UNK R 1\nHETATM 981 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 982 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 983 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 984 UNK S 1\nHETATM 985 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 986 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 987 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 988 UNK T 1\nHETATM 989 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 990 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 991 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 992 UNK U 1\nHETATM 993 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 994 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 995 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 996 UNK V 1\nHETATM 997 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 998 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 999 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1000 UNK W 1\nHETATM 1001 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1002 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1003 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1004 UNK X 1\nHETATM 1005 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1006 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1007 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1008 UNK Y 1\nHETATM 1009 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1010 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1011 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1012 UNK Z 1\nHETATM 1013 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1014 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1015 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1016 UNK A 1\nHETATM 1017 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1018 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1019 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1020 UNK B 1\nHETATM 1021 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1022 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1023 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1024 UNK C 1\nHETATM 1025 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1026 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1027 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1028 UNK D 1\nHETATM 1029 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1030 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1031 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1032 UNK E 1\nHETATM 1033 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1034 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1035 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1036 UNK F 1\nHETATM 1037 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1038 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1039 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1040 UNK G 1\nHETATM 1041 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1042 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1043 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1044 UNK H 1\nHETATM 1045 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1046 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1047 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1048 UNK I 1\nHETATM 1049 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1050 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1051 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1052 UNK J 1\nHETATM 1053 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1054 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1055 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1056 UNK K 1\nHETATM 1057 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1058 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1059 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1060 UNK L 1\nHETATM 1061 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1062 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1063 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1064 UNK M 1\nHETATM 1065 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1066 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1067 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1068 UNK N 1\nHETATM 1069 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1070 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1071 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1072 UNK O 1\nHETATM 1073 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1074 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1075 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1076 UNK P 1\nHETATM 1077 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1078 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1079 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1080 UNK Q 1\nHETATM 1081 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1082 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1083 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1084 UNK R 1\nHETATM 1085 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1086 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1087 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1088 UNK S 1\nHETATM 1089 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1090 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1091 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1092 UNK T 1\nHETATM 1093 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1094 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1095 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1096 UNK U 1\nHETATM 1097 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1098 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1099 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1100 UNK V 1\nHETATM 1101 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1102 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1103 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1104 UNK W 1\nHETATM 1105 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1106 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1107 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1108 UNK X 1\nHETATM 1109 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1110 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1111 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1112 UNK Y 1\nHETATM 1113 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1114 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1115 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1116 UNK Z 1\nHETATM 1117 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1118 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1119 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1120 UNK A 1\nHETATM 1121 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1122 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1123 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1124 UNK B 1\nHETATM 1125 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1126 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1127 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1128 UNK C 1\nHETATM 1129 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1130 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1131 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1132 UNK D 1\nHETATM 1133 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1134 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1135 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1136 UNK E 1\nHETATM 1137 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1138 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1139 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1140 UNK F 1\nHETATM 1141 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1142 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1143 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1144 UNK G 1\nHETATM 1145 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1146 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1147 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1148 UNK H 1\nHETATM 1149 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1150 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1151 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1152 UNK I 1\nHETATM 1153 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1154 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1155 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1156 UNK J 1\nHETATM 1157 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1158 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1159 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1160 UNK K 1\nHETATM 1161 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1162 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1163 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1164 UNK L 1\nHETATM 1165 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1166 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1167 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1168 UNK M 1\nHETATM 1169 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1170 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1171 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1172 UNK N 1\nHETATM 1173 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1174 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1175 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1176 UNK O 1\nHETATM 1177 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1178 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1179 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1180 UNK P 1\nHETATM 1181 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1182 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1183 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1184 UNK Q 1\nHETATM 1185 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1186 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1187 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1188 UNK R 1\nHETATM 1189 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1190 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1191 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1192 UNK S 1\nHETATM 1193 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1194 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1195 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1196 UNK T 1\nHETATM 1197 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1198 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1199 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1200 UNK U 1\nHETATM 1201 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1202 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1203 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1204 UNK V 1\nHETATM 1205 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1206 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1207 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1208 UNK W 1\nHETATM 1209 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1210 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1211 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1212 UNK X 1\nHETATM 1213 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1214 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1215 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1216 UNK Y 1\nHETATM 1217 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1218 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1219 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1220 UNK Z 1\nHETATM 1221 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1222 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1223 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1224 UNK A 1\nHETATM 1225 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1226 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1227 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1228 UNK B 1\nHETATM 1229 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1230 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1231 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1232 UNK C 1\nHETATM 1233 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1234 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1235 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1236 UNK D 1\nHETATM 1237 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1238 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1239 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1240 UNK E 1\nHETATM 1241 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1242 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1243 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1244 UNK F 1\nHETATM 1245 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1246 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1247 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1248 UNK G 1\nHETATM 1249 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1250 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1251 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1252 UNK H 1\nHETATM 1253 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1254 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1255 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1256 UNK I 1\nHETATM 1257 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1258 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1259 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1260 UNK J 1\nHETATM 1261 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1262 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1263 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1264 UNK K 1\nHETATM 1265 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1266 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1267 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1268 UNK L 1\nHETATM 1269 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1270 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1271 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1272 UNK M 1\nHETATM 1273 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1274 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1275 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1276 UNK N 1\nHETATM 1277 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1278 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1279 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1280 UNK O 1\nHETATM 1281 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1282 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1283 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1284 UNK P 1\nHETATM 1285 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1286 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1287 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1288 UNK Q 1\nHETATM 1289 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1290 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1291 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1292 UNK R 1\nHETATM 1293 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1294 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1295 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1296 UNK S 1\nHETATM 1297 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1298 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1299 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1300 UNK T 1\nHETATM 1301 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1302 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1303 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1304 UNK U 1\nHETATM 1305 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1306 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1307 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1308 UNK V 1\nHETATM 1309 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1310 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1311 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1312 UNK W 1\nHETATM 1313 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1314 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1315 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1316 UNK X 1\nHETATM 1317 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1318 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1319 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1320 UNK Y 1\nHETATM 1321 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1322 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1323 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1324 UNK Z 1\nHETATM 1325 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1326 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1327 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1328 UNK A 1\nHETATM 1329 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1330 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1331 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1332 UNK B 1\nHETATM 1333 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1334 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1335 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1336 UNK C 1\nHETATM 1337 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1338 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1339 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1340 UNK D 1\nHETATM 1341 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1342 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1343 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1344 UNK E 1\nHETATM 1345 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1346 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1347 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1348 UNK F 1\nHETATM 1349 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1350 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1351 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1352 UNK G 1\nHETATM 1353 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1354 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1355 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1356 UNK H 1\nHETATM 1357 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1358 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1359 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1360 UNK I 1\nHETATM 1361 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1362 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1363 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1364 UNK J 1\nHETATM 1365 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1366 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1367 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1368 UNK K 1\nHETATM 1369 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1370 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1371 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1372 UNK L 1\nHETATM 1373 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1374 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1375 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1376 UNK M 1\nHETATM 1377 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1378 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1379 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1380 UNK N 1\nHETATM 1381 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1382 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1383 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1384 UNK O 1\nHETATM 1385 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1386 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1387 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1388 UNK P 1\nHETATM 1389 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1390 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1391 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1392 UNK Q 1\nHETATM 1393 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1394 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1395 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1396 UNK R 1\nHETATM 1397 O1x UNK S 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1398 H1x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1399 H2x UNK S 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1400 UNK S 1\nHETATM 1401 O1x UNK T 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1402 H1x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1403 H2x UNK T 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1404 UNK T 1\nHETATM 1405 O1x UNK U 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1406 H1x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1407 H2x UNK U 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1408 UNK U 1\nHETATM 1409 O1x UNK V 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1410 H1x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1411 H2x UNK V 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1412 UNK V 1\nHETATM 1413 O1x UNK W 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1414 H1x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1415 H2x UNK W 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1416 UNK W 1\nHETATM 1417 O1x UNK X 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1418 H1x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1419 H2x UNK X 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1420 UNK X 1\nHETATM 1421 O1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1422 H1x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1423 H2x UNK Y 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1424 UNK Y 1\nHETATM 1425 O1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1426 H1x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1427 H2x UNK Z 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1428 UNK Z 1\nHETATM 1429 O1x UNK A 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1430 H1x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1431 H2x UNK A 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1432 UNK A 1\nHETATM 1433 O1x UNK B 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1434 H1x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1435 H2x UNK B 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1436 UNK B 1\nHETATM 1437 O1x UNK C 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1438 H1x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1439 H2x UNK C 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1440 UNK C 1\nHETATM 1441 O1x UNK D 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1442 H1x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1443 H2x UNK D 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1444 UNK D 1\nHETATM 1445 O1x UNK E 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1446 H1x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1447 H2x UNK E 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1448 UNK E 1\nHETATM 1449 O1x UNK F 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1450 H1x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1451 H2x UNK F 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1452 UNK F 1\nHETATM 1453 O1x UNK G 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1454 H1x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1455 H2x UNK G 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1456 UNK G 1\nHETATM 1457 O1x UNK H 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1458 H1x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1459 H2x UNK H 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1460 UNK H 1\nHETATM 1461 O1x UNK I 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1462 H1x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1463 H2x UNK I 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1464 UNK I 1\nHETATM 1465 O1x UNK J 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1466 H1x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1467 H2x UNK J 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1468 UNK J 1\nHETATM 1469 O1x UNK K 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1470 H1x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1471 H2x UNK K 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1472 UNK K 1\nHETATM 1473 O1x UNK L 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1474 H1x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1475 H2x UNK L 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1476 UNK L 1\nHETATM 1477 O1x UNK M 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1478 H1x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1479 H2x UNK M 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1480 UNK M 1\nHETATM 1481 O1x UNK N 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1482 H1x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1483 H2x UNK N 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1484 UNK N 1\nHETATM 1485 O1x UNK O 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1486 H1x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1487 H2x UNK O 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1488 UNK O 1\nHETATM 1489 O1x UNK P 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1490 H1x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1491 H2x UNK P 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1492 UNK P 1\nHETATM 1493 O1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1494 H1x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1495 H2x UNK Q 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1496 UNK Q 1\nHETATM 1497 O1x UNK R 1 0.000 0.000 0.000 1.00 0.00 O \nHETATM 1498 H1x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nHETATM 1499 H2x UNK R 1 0.000 0.000 0.000 1.00 0.00 H \nTER 1500 UNK R 1\nCONECT 1 2 4 5 6\nCONECT 2 1 3 7 8\nCONECT 3 2 9\nCONECT 4 1\nCONECT 5 1\nCONECT 6 1\nCONECT 7 2\nCONECT 8 2\nCONECT 9 3\nCONECT 11 12 14 15 16\nCONECT 12 11 13 17 18\nCONECT 13 12 19\nCONECT 14 11\nCONECT 15 11\nCONECT 16 11\nCONECT 17 12\nCONECT 18 12\nCONECT 19 13\nCONECT 21 22 24 25 26\nCONECT 22 21 23 27 28\nCONECT 23 22 29\nCONECT 24 21\nCONECT 25 21\nCONECT 26 21\nCONECT 27 22\nCONECT 28 22\nCONECT 29 23\nCONECT 31 32 34 35 36\nCONECT 32 31 33 37 38\nCONECT 33 32 39\nCONECT 34 31\nCONECT 35 31\nCONECT 36 31\nCONECT 37 32\nCONECT 38 32\nCONECT 39 33\nCONECT 41 42 44 45 46\nCONECT 42 41 43 47 48\nCONECT 43 42 49\nCONECT 44 41\nCONECT 45 41\nCONECT 46 41\nCONECT 47 42\nCONECT 48 42\nCONECT 49 43\nCONECT 51 52 54 55 56\nCONECT 52 51 53 57 58\nCONECT 53 52 59\nCONECT 54 51\nCONECT 55 51\nCONECT 56 51\nCONECT 57 52\nCONECT 58 52\nCONECT 59 53\nCONECT 61 62 64 65 66\nCONECT 62 61 63 67 68\nCONECT 63 62 69\nCONECT 64 61\nCONECT 65 61\nCONECT 66 61\nCONECT 67 62\nCONECT 68 62\nCONECT 69 63\nCONECT 71 72 74 75 76\nCONECT 72 71 73 77 78\nCONECT 73 72 79\nCONECT 74 71\nCONECT 75 71\nCONECT 76 71\nCONECT 77 72\nCONECT 78 72\nCONECT 79 73\nCONECT 81 82 84 85 86\nCONECT 82 81 83 87 88\nCONECT 83 82 89\nCONECT 84 81\nCONECT 85 81\nCONECT 86 81\nCONECT 87 82\nCONECT 88 82\nCONECT 89 83\nCONECT 91 92 94 95 96\nCONECT 92 91 93 97 98\nCONECT 93 92 99\nCONECT 94 91\nCONECT 95 91\nCONECT 96 91\nCONECT 97 92\nCONECT 98 92\nCONECT 99 93\nCONECT 101 102 104 105 106\nCONECT 102 101 103 107 108\nCONECT 103 102 109\nCONECT 104 101\nCONECT 105 101\nCONECT 106 101\nCONECT 107 102\nCONECT 108 102\nCONECT 109 103\nCONECT 111 112 114 115 116\nCONECT 112 111 113 117 118\nCONECT 113 112 119\nCONECT 114 111\nCONECT 115 111\nCONECT 116 111\nCONECT 117 112\nCONECT 118 112\nCONECT 119 113\nCONECT 121 122 124 125 126\nCONECT 122 121 123 127 128\nCONECT 123 122 129\nCONECT 124 121\nCONECT 125 121\nCONECT 126 121\nCONECT 127 122\nCONECT 128 122\nCONECT 129 123\nCONECT 131 132 134 135 136\nCONECT 132 131 133 137 138\nCONECT 133 132 139\nCONECT 134 131\nCONECT 135 131\nCONECT 136 131\nCONECT 137 132\nCONECT 138 132\nCONECT 139 133\nCONECT 141 142 144 145 146\nCONECT 142 141 143 147 148\nCONECT 143 142 149\nCONECT 144 141\nCONECT 145 141\nCONECT 146 141\nCONECT 147 142\nCONECT 148 142\nCONECT 149 143\nCONECT 151 152 154 155 156\nCONECT 152 151 153 157 158\nCONECT 153 152 159\nCONECT 154 151\nCONECT 155 151\nCONECT 156 151\nCONECT 157 152\nCONECT 158 152\nCONECT 159 153\nCONECT 161 162 164 165 166\nCONECT 162 161 163 167 168\nCONECT 163 162 169\nCONECT 164 161\nCONECT 165 161\nCONECT 166 161\nCONECT 167 162\nCONECT 168 162\nCONECT 169 163\nCONECT 171 172 174 175 176\nCONECT 172 171 173 177 178\nCONECT 173 172 179\nCONECT 174 171\nCONECT 175 171\nCONECT 176 171\nCONECT 177 172\nCONECT 178 172\nCONECT 179 173\nCONECT 181 182 184 185 186\nCONECT 182 181 183 187 188\nCONECT 183 182 189\nCONECT 184 181\nCONECT 185 181\nCONECT 186 181\nCONECT 187 182\nCONECT 188 182\nCONECT 189 183\nCONECT 191 192 194 195 196\nCONECT 192 191 193 197 198\nCONECT 193 192 199\nCONECT 194 191\nCONECT 195 191\nCONECT 196 191\nCONECT 197 192\nCONECT 198 192\nCONECT 199 193\nCONECT 201 202 204 205 206\nCONECT 202 201 203 207 208\nCONECT 203 202 209\nCONECT 204 201\nCONECT 205 201\nCONECT 206 201\nCONECT 207 202\nCONECT 208 202\nCONECT 209 203\nCONECT 211 212 214 215 216\nCONECT 212 211 213 217 218\nCONECT 213 212 219\nCONECT 214 211\nCONECT 215 211\nCONECT 216 211\nCONECT 217 212\nCONECT 218 212\nCONECT 219 213\nCONECT 221 222 224 225 226\nCONECT 222 221 223 227 228\nCONECT 223 222 229\nCONECT 224 221\nCONECT 225 221\nCONECT 226 221\nCONECT 227 222\nCONECT 228 222\nCONECT 229 223\nCONECT 231 232 234 235 236\nCONECT 232 231 233 237 238\nCONECT 233 232 239\nCONECT 234 231\nCONECT 235 231\nCONECT 236 231\nCONECT 237 232\nCONECT 238 232\nCONECT 239 233\nCONECT 241 242 244 245 246\nCONECT 242 241 243 247 248\nCONECT 243 242 249\nCONECT 244 241\nCONECT 245 241\nCONECT 246 241\nCONECT 247 242\nCONECT 248 242\nCONECT 249 243\nCONECT 251 252 254 255 256\nCONECT 252 251 253 257 258\nCONECT 253 252 259\nCONECT 254 251\nCONECT 255 251\nCONECT 256 251\nCONECT 257 252\nCONECT 258 252\nCONECT 259 253\nCONECT 261 262 264 265 266\nCONECT 262 261 263 267 268\nCONECT 263 262 269\nCONECT 264 261\nCONECT 265 261\nCONECT 266 261\nCONECT 267 262\nCONECT 268 262\nCONECT 269 263\nCONECT 271 272 274 275 276\nCONECT 272 271 273 277 278\nCONECT 273 272 279\nCONECT 274 271\nCONECT 275 271\nCONECT 276 271\nCONECT 277 272\nCONECT 278 272\nCONECT 279 273\nCONECT 281 282 284 285 286\nCONECT 282 281 283 287 288\nCONECT 283 282 289\nCONECT 284 281\nCONECT 285 281\nCONECT 286 281\nCONECT 287 282\nCONECT 288 282\nCONECT 289 283\nCONECT 291 292 294 295 296\nCONECT 292 291 293 297 298\nCONECT 293 292 299\nCONECT 294 291\nCONECT 295 291\nCONECT 296 291\nCONECT 297 292\nCONECT 298 292\nCONECT 299 293\nCONECT 301 302 303\nCONECT 302 301\nCONECT 303 301\nCONECT 305 306 307\nCONECT 306 305\nCONECT 307 305\nCONECT 309 310 311\nCONECT 310 309\nCONECT 311 309\nCONECT 313 314 315\nCONECT 314 313\nCONECT 315 313\nCONECT 317 318 319\nCONECT 318 317\nCONECT 319 317\nCONECT 321 322 323\nCONECT 322 321\nCONECT 323 321\nCONECT 325 326 327\nCONECT 326 325\nCONECT 327 325\nCONECT 329 330 331\nCONECT 330 329\nCONECT 331 329\nCONECT 333 334 335\nCONECT 334 333\nCONECT 335 333\nCONECT 337 338 339\nCONECT 338 337\nCONECT 339 337\nCONECT 341 342 343\nCONECT 342 341\nCONECT 343 341\nCONECT 345 346 347\nCONECT 346 345\nCONECT 347 345\nCONECT 349 350 351\nCONECT 350 349\nCONECT 351 349\nCONECT 353 354 355\nCONECT 354 353\nCONECT 355 353\nCONECT 357 358 359\nCONECT 358 357\nCONECT 359 357\nCONECT 361 362 363\nCONECT 362 361\nCONECT 363 361\nCONECT 365 366 367\nCONECT 366 365\nCONECT 367 365\nCONECT 369 370 371\nCONECT 370 369\nCONECT 371 369\nCONECT 373 374 375\nCONECT 374 373\nCONECT 375 373\nCONECT 377 378 379\nCONECT 378 377\nCONECT 379 377\nCONECT 381 382 383\nCONECT 382 381\nCONECT 383 381\nCONECT 385 386 387\nCONECT 386 385\nCONECT 387 385\nCONECT 389 390 391\nCONECT 390 389\nCONECT 391 389\nCONECT 393 394 395\nCONECT 394 393\nCONECT 395 393\nCONECT 397 398 399\nCONECT 398 397\nCONECT 399 397\nCONECT 401 402 403\nCONECT 402 401\nCONECT 403 401\nCONECT 405 406 407\nCONECT 406 405\nCONECT 407 405\nCONECT 409 410 411\nCONECT 410 409\nCONECT 411 409\nCONECT 413 414 415\nCONECT 414 413\nCONECT 415 413\nCONECT 417 418 419\nCONECT 418 417\nCONECT 419 417\nCONECT 421 422 423\nCONECT 422 421\nCONECT 423 421\nCONECT 425 426 427\nCONECT 426 425\nCONECT 427 425\nCONECT 429 430 431\nCONECT 430 429\nCONECT 431 429\nCONECT 433 434 435\nCONECT 434 433\nCONECT 435 433\nCONECT 437 438 439\nCONECT 438 437\nCONECT 439 437\nCONECT 441 442 443\nCONECT 442 441\nCONECT 443 441\nCONECT 445 446 447\nCONECT 446 445\nCONECT 447 445\nCONECT 449 450 451\nCONECT 450 449\nCONECT 451 449\nCONECT 453 454 455\nCONECT 454 453\nCONECT 455 453\nCONECT 457 458 459\nCONECT 458 457\nCONECT 459 457\nCONECT 461 462 463\nCONECT 462 461\nCONECT 463 461\nCONECT 465 466 467\nCONECT 466 465\nCONECT 467 465\nCONECT 469 470 471\nCONECT 470 469\nCONECT 471 469\nCONECT 473 474 475\nCONECT 474 473\nCONECT 475 473\nCONECT 477 478 479\nCONECT 478 477\nCONECT 479 477\nCONECT 481 482 483\nCONECT 482 481\nCONECT 483 481\nCONECT 485 486 487\nCONECT 486 485\nCONECT 487 485\nCONECT 489 490 491\nCONECT 490 489\nCONECT 491 489\nCONECT 493 494 495\nCONECT 494 493\nCONECT 495 493\nCONECT 497 498 499\nCONECT 498 497\nCONECT 499 497\nCONECT 501 502 503\nCONECT 502 501\nCONECT 503 501\nCONECT 505 506 507\nCONECT 506 505\nCONECT 507 505\nCONECT 509 510 511\nCONECT 510 509\nCONECT 511 509\nCONECT 513 514 515\nCONECT 514 513\nCONECT 515 513\nCONECT 517 518 519\nCONECT 518 517\nCONECT 519 517\nCONECT 521 522 523\nCONECT 522 521\nCONECT 523 521\nCONECT 525 526 527\nCONECT 526 525\nCONECT 527 525\nCONECT 529 530 531\nCONECT 530 529\nCONECT 531 529\nCONECT 533 534 535\nCONECT 534 533\nCONECT 535 533\nCONECT 537 538 539\nCONECT 538 537\nCONECT 539 537\nCONECT 541 542 543\nCONECT 542 541\nCONECT 543 541\nCONECT 545 546 547\nCONECT 546 545\nCONECT 547 545\nCONECT 549 550 551\nCONECT 550 549\nCONECT 551 549\nCONECT 553 554 555\nCONECT 554 553\nCONECT 555 553\nCONECT 557 558 559\nCONECT 558 557\nCONECT 559 557\nCONECT 561 562 563\nCONECT 562 561\nCONECT 563 561\nCONECT 565 566 567\nCONECT 566 565\nCONECT 567 565\nCONECT 569 570 571\nCONECT 570 569\nCONECT 571 569\nCONECT 573 574 575\nCONECT 574 573\nCONECT 575 573\nCONECT 577 578 579\nCONECT 578 577\nCONECT 579 577\nCONECT 581 582 583\nCONECT 582 581\nCONECT 583 581\nCONECT 585 586 587\nCONECT 586 585\nCONECT 587 585\nCONECT 589 590 591\nCONECT 590 589\nCONECT 591 589\nCONECT 593 594 595\nCONECT 594 593\nCONECT 595 593\nCONECT 597 598 599\nCONECT 598 597\nCONECT 599 597\nCONECT 601 602 603\nCONECT 602 601\nCONECT 603 601\nCONECT 605 606 607\nCONECT 606 605\nCONECT 607 605\nCONECT 609 610 611\nCONECT 610 609\nCONECT 611 609\nCONECT 613 614 615\nCONECT 614 613\nCONECT 615 613\nCONECT 617 618 619\nCONECT 618 617\nCONECT 619 617\nCONECT 621 622 623\nCONECT 622 621\nCONECT 623 621\nCONECT 625 626 627\nCONECT 626 625\nCONECT 627 625\nCONECT 629 630 631\nCONECT 630 629\nCONECT 631 629\nCONECT 633 634 635\nCONECT 634 633\nCONECT 635 633\nCONECT 637 638 639\nCONECT 638 637\nCONECT 639 637\nCONECT 641 642 643\nCONECT 642 641\nCONECT 643 641\nCONECT 645 646 647\nCONECT 646 645\nCONECT 647 645\nCONECT 649 650 651\nCONECT 650 649\nCONECT 651 649\nCONECT 653 654 655\nCONECT 654 653\nCONECT 655 653\nCONECT 657 658 659\nCONECT 658 657\nCONECT 659 657\nCONECT 661 662 663\nCONECT 662 661\nCONECT 663 661\nCONECT 665 666 667\nCONECT 666 665\nCONECT 667 665\nCONECT 669 670 671\nCONECT 670 669\nCONECT 671 669\nCONECT 673 674 675\nCONECT 674 673\nCONECT 675 673\nCONECT 677 678 679\nCONECT 678 677\nCONECT 679 677\nCONECT 681 682 683\nCONECT 682 681\nCONECT 683 681\nCONECT 685 686 687\nCONECT 686 685\nCONECT 687 685\nCONECT 689 690 691\nCONECT 690 689\nCONECT 691 689\nCONECT 693 694 695\nCONECT 694 693\nCONECT 695 693\nCONECT 697 698 699\nCONECT 698 697\nCONECT 699 697\nCONECT 701 702 703\nCONECT 702 701\nCONECT 703 701\nCONECT 705 706 707\nCONECT 706 705\nCONECT 707 705\nCONECT 709 710 711\nCONECT 710 709\nCONECT 711 709\nCONECT 713 714 715\nCONECT 714 713\nCONECT 715 713\nCONECT 717 718 719\nCONECT 718 717\nCONECT 719 717\nCONECT 721 722 723\nCONECT 722 721\nCONECT 723 721\nCONECT 725 726 727\nCONECT 726 725\nCONECT 727 725\nCONECT 729 730 731\nCONECT 730 729\nCONECT 731 729\nCONECT 733 734 735\nCONECT 734 733\nCONECT 735 733\nCONECT 737 738 739\nCONECT 738 737\nCONECT 739 737\nCONECT 741 742 743\nCONECT 742 741\nCONECT 743 741\nCONECT 745 746 747\nCONECT 746 745\nCONECT 747 745\nCONECT 749 750 751\nCONECT 750 749\nCONECT 751 749\nCONECT 753 754 755\nCONECT 754 753\nCONECT 755 753\nCONECT 757 758 759\nCONECT 758 757\nCONECT 759 757\nCONECT 761 762 763\nCONECT 762 761\nCONECT 763 761\nCONECT 765 766 767\nCONECT 766 765\nCONECT 767 765\nCONECT 769 770 771\nCONECT 770 769\nCONECT 771 769\nCONECT 773 774 775\nCONECT 774 773\nCONECT 775 773\nCONECT 777 778 779\nCONECT 778 777\nCONECT 779 777\nCONECT 781 782 783\nCONECT 782 781\nCONECT 783 781\nCONECT 785 786 787\nCONECT 786 785\nCONECT 787 785\nCONECT 789 790 791\nCONECT 790 789\nCONECT 791 789\nCONECT 793 794 795\nCONECT 794 793\nCONECT 795 793\nCONECT 797 798 799\nCONECT 798 797\nCONECT 799 797\nCONECT 801 802 803\nCONECT 802 801\nCONECT 803 801\nCONECT 805 806 807\nCONECT 806 805\nCONECT 807 805\nCONECT 809 810 811\nCONECT 810 809\nCONECT 811 809\nCONECT 813 814 815\nCONECT 814 813\nCONECT 815 813\nCONECT 817 818 819\nCONECT 818 817\nCONECT 819 817\nCONECT 821 822 823\nCONECT 822 821\nCONECT 823 821\nCONECT 825 826 827\nCONECT 826 825\nCONECT 827 825\nCONECT 829 830 831\nCONECT 830 829\nCONECT 831 829\nCONECT 833 834 835\nCONECT 834 833\nCONECT 835 833\nCONECT 837 838 839\nCONECT 838 837\nCONECT 839 837\nCONECT 841 842 843\nCONECT 842 841\nCONECT 843 841\nCONECT 845 846 847\nCONECT 846 845\nCONECT 847 845\nCONECT 849 850 851\nCONECT 850 849\nCONECT 851 849\nCONECT 853 854 855\nCONECT 854 853\nCONECT 855 853\nCONECT 857 858 859\nCONECT 858 857\nCONECT 859 857\nCONECT 861 862 863\nCONECT 862 861\nCONECT 863 861\nCONECT 865 866 867\nCONECT 866 865\nCONECT 867 865\nCONECT 869 870 871\nCONECT 870 869\nCONECT 871 869\nCONECT 873 874 875\nCONECT 874 873\nCONECT 875 873\nCONECT 877 878 879\nCONECT 878 877\nCONECT 879 877\nCONECT 881 882 883\nCONECT 882 881\nCONECT 883 881\nCONECT 885 886 887\nCONECT 886 885\nCONECT 887 885\nCONECT 889 890 891\nCONECT 890 889\nCONECT 891 889\nCONECT 893 894 895\nCONECT 894 893\nCONECT 895 893\nCONECT 897 898 899\nCONECT 898 897\nCONECT 899 897\nCONECT 901 902 903\nCONECT 902 901\nCONECT 903 901\nCONECT 905 906 907\nCONECT 906 905\nCONECT 907 905\nCONECT 909 910 911\nCONECT 910 909\nCONECT 911 909\nCONECT 913 914 915\nCONECT 914 913\nCONECT 915 913\nCONECT 917 918 919\nCONECT 918 917\nCONECT 919 917\nCONECT 921 922 923\nCONECT 922 921\nCONECT 923 921\nCONECT 925 926 927\nCONECT 926 925\nCONECT 927 925\nCONECT 929 930 931\nCONECT 930 929\nCONECT 931 929\nCONECT 933 934 935\nCONECT 934 933\nCONECT 935 933\nCONECT 937 938 939\nCONECT 938 937\nCONECT 939 937\nCONECT 941 942 943\nCONECT 942 941\nCONECT 943 941\nCONECT 945 946 947\nCONECT 946 945\nCONECT 947 945\nCONECT 949 950 951\nCONECT 950 949\nCONECT 951 949\nCONECT 953 954 955\nCONECT 954 953\nCONECT 955 953\nCONECT 957 958 959\nCONECT 958 957\nCONECT 959 957\nCONECT 961 962 963\nCONECT 962 961\nCONECT 963 961\nCONECT 965 966 967\nCONECT 966 965\nCONECT 967 965\nCONECT 969 970 971\nCONECT 970 969\nCONECT 971 969\nCONECT 973 974 975\nCONECT 974 973\nCONECT 975 973\nCONECT 977 978 979\nCONECT 978 977\nCONECT 979 977\nCONECT 981 982 983\nCONECT 982 981\nCONECT 983 981\nCONECT 985 986 987\nCONECT 986 985\nCONECT 987 985\nCONECT 989 990 991\nCONECT 990 989\nCONECT 991 989\nCONECT 993 994 995\nCONECT 994 993\nCONECT 995 993\nCONECT 997 998 999\nCONECT 998 997\nCONECT 999 997\nCONECT 1001 1002 1003\nCONECT 1002 1001\nCONECT 1003 1001\nCONECT 1005 1006 1007\nCONECT 1006 1005\nCONECT 1007 1005\nCONECT 1009 1010 1011\nCONECT 1010 1009\nCONECT 1011 1009\nCONECT 1013 1014 1015\nCONECT 1014 1013\nCONECT 1015 1013\nCONECT 1017 1018 1019\nCONECT 1018 1017\nCONECT 1019 1017\nCONECT 1021 1022 1023\nCONECT 1022 1021\nCONECT 1023 1021\nCONECT 1025 1026 1027\nCONECT 1026 1025\nCONECT 1027 1025\nCONECT 1029 1030 1031\nCONECT 1030 1029\nCONECT 1031 1029\nCONECT 1033 1034 1035\nCONECT 1034 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1369\nCONECT 1373 1374 1375\nCONECT 1374 1373\nCONECT 1375 1373\nCONECT 1377 1378 1379\nCONECT 1378 1377\nCONECT 1379 1377\nCONECT 1381 1382 1383\nCONECT 1382 1381\nCONECT 1383 1381\nCONECT 1385 1386 1387\nCONECT 1386 1385\nCONECT 1387 1385\nCONECT 1389 1390 1391\nCONECT 1390 1389\nCONECT 1391 1389\nCONECT 1393 1394 1395\nCONECT 1394 1393\nCONECT 1395 1393\nCONECT 1397 1398 1399\nCONECT 1398 1397\nCONECT 1399 1397\nCONECT 1401 1402 1403\nCONECT 1402 1401\nCONECT 1403 1401\nCONECT 1405 1406 1407\nCONECT 1406 1405\nCONECT 1407 1405\nCONECT 1409 1410 1411\nCONECT 1410 1409\nCONECT 1411 1409\nCONECT 1413 1414 1415\nCONECT 1414 1413\nCONECT 1415 1413\nCONECT 1417 1418 1419\nCONECT 1418 1417\nCONECT 1419 1417\nCONECT 1421 1422 1423\nCONECT 1422 1421\nCONECT 1423 1421\nCONECT 1425 1426 1427\nCONECT 1426 1425\nCONECT 1427 1425\nCONECT 1429 1430 1431\nCONECT 1430 1429\nCONECT 1431 1429\nCONECT 1433 1434 1435\nCONECT 1434 1433\nCONECT 1435 1433\nCONECT 1437 1438 1439\nCONECT 1438 1437\nCONECT 1439 1437\nCONECT 1441 1442 1443\nCONECT 1442 1441\nCONECT 1443 1441\nCONECT 1445 1446 1447\nCONECT 1446 1445\nCONECT 1447 1445\nCONECT 1449 1450 1451\nCONECT 1450 1449\nCONECT 1451 1449\nCONECT 1453 1454 1455\nCONECT 1454 1453\nCONECT 1455 1453\nCONECT 1457 1458 1459\nCONECT 1458 1457\nCONECT 1459 1457\nCONECT 1461 1462 1463\nCONECT 1462 1461\nCONECT 1463 1461\nCONECT 1465 1466 1467\nCONECT 1466 1465\nCONECT 1467 1465\nCONECT 1469 1470 1471\nCONECT 1470 1469\nCONECT 1471 1469\nCONECT 1473 1474 1475\nCONECT 1474 1473\nCONECT 1475 1473\nCONECT 1477 1478 1479\nCONECT 1478 1477\nCONECT 1479 1477\nCONECT 1481 1482 1483\nCONECT 1482 1481\nCONECT 1483 1481\nCONECT 1485 1486 1487\nCONECT 1486 1485\nCONECT 1487 1485\nCONECT 1489 1490 1491\nCONECT 1490 1489\nCONECT 1491 1489\nCONECT 1493 1494 1495\nCONECT 1494 1493\nCONECT 1495 1493\nCONECT 1497 1498 1499\nCONECT 1498 1497\nCONECT 1499 1497\nEND\n"} From a24649eb8141423d7b2538006ef9cf89ae109196 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sun, 29 Sep 2024 13:06:00 -0400 Subject: [PATCH 2/6] Fix `prev_dir` behavior in input set generator of `MPGGAStaticMaker` (#996) * Fix `prev_dir` behavior in `MPGGAStaticMaker` * Set `inherit_incar=False` throughout MP jobs. * Add a test * add assert maker.input_set_generator.inherit_incar is False to all MP job tests --------- Co-authored-by: Janosh Riebesell --- src/atomate2/vasp/jobs/mp.py | 10 +++++-- tests/vasp/jobs/test_mp.py | 55 +++++++++++++++++++++++++++--------- 2 files changed, 49 insertions(+), 16 deletions(-) diff --git a/src/atomate2/vasp/jobs/mp.py b/src/atomate2/vasp/jobs/mp.py index 6bf576a2ab..3a1cdbcee6 100644 --- a/src/atomate2/vasp/jobs/mp.py +++ b/src/atomate2/vasp/jobs/mp.py @@ -55,7 +55,9 @@ class MPGGARelaxMaker(BaseVaspMaker): name: str = "MP GGA relax" input_set_generator: VaspInputGenerator = field( - default_factory=lambda: MPRelaxSet(force_gamma=True, auto_metal_kpoints=True) + default_factory=lambda: MPRelaxSet( + force_gamma=True, auto_metal_kpoints=True, inherit_incar=False + ) ) @@ -90,7 +92,9 @@ class MPGGAStaticMaker(BaseVaspMaker): name: str = "MP GGA static" input_set_generator: VaspInputGenerator = field( - default_factory=lambda: MPStaticSet(force_gamma=True, auto_metal_kpoints=True) + default_factory=lambda: MPStaticSet( + force_gamma=True, auto_metal_kpoints=True, inherit_incar=False + ) ) @@ -127,6 +131,7 @@ class MPPreRelaxMaker(BaseVaspMaker): input_set_generator: VaspInputGenerator = field( default_factory=lambda: MPScanRelaxSet( auto_ismear=False, + inherit_incar=False, user_incar_settings={ "EDIFFG": -0.05, "GGA": "PS", @@ -172,6 +177,7 @@ class MPMetaGGARelaxMaker(BaseVaspMaker): input_set_generator: VaspInputGenerator = field( default_factory=lambda: MPScanRelaxSet( auto_ismear=False, + inherit_incar=False, user_incar_settings={ "GGA": None, # unset GGA, shouldn't be set anyway but best be sure "LCHARG": True, diff --git a/tests/vasp/jobs/test_mp.py b/tests/vasp/jobs/test_mp.py index 1b09858c76..3b5a25685c 100644 --- a/tests/vasp/jobs/test_mp.py +++ b/tests/vasp/jobs/test_mp.py @@ -1,3 +1,6 @@ +from collections.abc import Callable +from pathlib import Path + import pytest from emmet.core.tasks import TaskDoc from jobflow import run_locally @@ -6,6 +9,7 @@ from atomate2.vasp.jobs.mp import ( MPGGARelaxMaker, + MPGGAStaticMaker, MPMetaGGARelaxMaker, MPMetaGGAStaticMaker, MPPreRelaxMaker, @@ -32,6 +36,7 @@ def test_mp_pre_relax_maker_default_values(): for key, expected in expected_incar.items(): actual = maker.input_set_generator.config_dict["INCAR"][key] assert actual == expected, f"{key=}, {actual=}, {expected=}" + assert maker.input_set_generator.inherit_incar is False def test_mp_meta_gga_relax_maker_default_values(): @@ -41,9 +46,12 @@ def test_mp_meta_gga_relax_maker_default_values(): for key, expected in expected_incar.items(): actual = maker.input_set_generator.config_dict["INCAR"][key] assert actual == expected, f"{key=}, {actual=}, {expected=}" + assert maker.input_set_generator.inherit_incar is False -def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): +def test_mp_meta_gga_static_maker( + mock_vasp: Callable, clean_dir: None, vasp_test_dir: Path +): # map from job name to directory containing reference input/output files ref_paths = { "MP meta-GGA static": "Si_mp_meta_gga_relax/r2scan_final_static", @@ -57,11 +65,11 @@ def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): mock_vasp(ref_paths, fake_run_vasp_kwargs) - job = MPMetaGGAStaticMaker( - input_set_generator=MPScanRelaxSet( - bandgap=0.8249, user_incar_settings={"LWAVE": True, "LCHARG": True} - ) - ).make(si_struct) + input_set_gen = MPScanRelaxSet( + bandgap=0.8249, user_incar_settings={"LWAVE": True, "LCHARG": True} + ) + maker = MPMetaGGAStaticMaker(input_set_generator=input_set_gen) + job = maker.make(si_struct) # ensure flow runs successfully responses = run_locally(job, create_folders=True, ensure_success=True) @@ -70,9 +78,12 @@ def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): task_doc = responses[job.uuid][1].output assert isinstance(task_doc, TaskDoc) assert task_doc.output.energy == pytest.approx(-46.8613738) + assert maker.input_set_generator.inherit_incar is False -def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): +def test_mp_meta_gga_relax_maker( + mock_vasp: Callable, clean_dir: None, vasp_test_dir: Path +): # map from job name to directory containing reference input/output files ref_paths = { "MP meta-GGA relax": "Si_mp_meta_gga_relax/r2scan_relax", @@ -88,11 +99,11 @@ def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): mock_vasp(ref_paths, fake_run_vasp_kwargs) - job = MPMetaGGARelaxMaker( - input_set_generator=MPScanRelaxSet( - bandgap=0.4786, user_incar_settings={"LWAVE": True, "LCHARG": True} - ) - ).make(si_struct) + input_set_gen = MPScanRelaxSet( + bandgap=0.4786, user_incar_settings={"LWAVE": True, "LCHARG": True} + ) + maker = MPMetaGGARelaxMaker(input_set_generator=input_set_gen) + job = maker.make(si_struct) # ensure flow runs successfully responses = run_locally(job, create_folders=True, ensure_success=True) @@ -101,9 +112,10 @@ def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): task_doc = responses[job.uuid][1].output assert isinstance(task_doc, TaskDoc) assert task_doc.output.energy == pytest.approx(-46.86703814) + assert maker.input_set_generator.inherit_incar is False -def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): +def test_mp_gga_relax_maker(mock_vasp: Callable, clean_dir: None, vasp_test_dir: Path): # map from job name to directory containing reference input/output files ref_paths = { "MP GGA relax": "Si_mp_gga_relax/GGA_Relax_1", @@ -117,7 +129,8 @@ def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): mock_vasp(ref_paths, fake_run_vasp_kwargs) - job = MPGGARelaxMaker().make(si_struct) + maker = MPGGARelaxMaker() + job = maker.make(si_struct) # ensure flow runs successfully responses = run_locally(job, create_folders=True, ensure_success=True) @@ -126,3 +139,17 @@ def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): task_doc = responses[job.uuid][1].output assert isinstance(task_doc, TaskDoc) assert task_doc.output.energy == pytest.approx(-10.84140641) + assert maker.input_set_generator.inherit_incar is False + + +# TODO ideally should have a set of ref files and a full test for an MP static calc +def test_mp_gga_static_maker_prev_dir(vasp_test_dir: Path): + prev_dir = f"{vasp_test_dir}/Si_hse_band_structure/hse_static/outputs" + structure = Structure.from_file(f"{prev_dir}/POSCAR.gz") + + maker = MPGGAStaticMaker() + input_set = maker.input_set_generator.get_input_set( + structure=structure, potcar_spec=True, prev_dir=prev_dir + ) + assert input_set.incar["ENCUT"] == 520 + assert maker.input_set_generator.inherit_incar is False From ec1b5987a815dbce5038532ddf65d0482d31d406 Mon Sep 17 00:00:00 2001 From: Aaron Kaplan <33381112+esoteric-ephemera@users.noreply.github.com> Date: Sun, 29 Sep 2024 11:31:58 -0700 Subject: [PATCH 3/6] Split tests (#985) * move ase tests to separate test run, use pytest-split on rest of tests, 3 runs per linux version * add test durations for split * update test split, run notebook test as separate test, update test time * move jupyter notebook test into ase * tweak some clean_dir to tmp_dir to prevent unncessary test file creation * reduce to 4 splits * go back to 3 splits * try to get better ci timing estimate per @janosh's suggestion * fix test split cmd * revert pytest split change for separate pr * sync with ase branch and add test split logic / times * tweak wf * change pytest split algo, see if 5 splits works better for balancing * change to 3 splits * change gruneisen test for time use - just make phonon maker cheaper * add ase to phonon supported codes, enforce string literal in BasePhononMaker * update timing for gruneisen * try to fix ci test wf * ci test wf * merge conflict fixes, try reorg tests * pcmt, other tweaks * remove lingering ase frechet filter remarks --------- Co-authored-by: Janosh Riebesell --- .github/workflows/deploy.yml | 2 -- .github/workflows/docs.yml | 2 -- .github/workflows/testing.yml | 24 +++++++++++++++++++----- pyproject.toml | 1 + tests/.pytest-split-durations | 1 + 5 files changed, 21 insertions(+), 9 deletions(-) create mode 100644 tests/.pytest-split-durations diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index d3d7488836..fb054071df 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -28,8 +28,6 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - # ase needed to get FrechetCellFilter used by ML force fields - pip install git+https://gitlab.com/ase/ase pip install .[strict,docs] - name: Build diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 6847853711..5df224ff9c 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -33,8 +33,6 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - # ase needed to get FrechetCellFilter used by ML force fields - pip install git+https://gitlab.com/ase/ase pip install .[strict,docs] - name: Build diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index eda0638cbe..cafdc811bb 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -23,7 +23,10 @@ jobs: - uses: pre-commit/action@v3.0.0 - test: + test-non-ase: + # prevent this action from running on forks + if: github.repository == 'materialsproject/atomate2' + services: local_mongodb: image: mongo:4.0 @@ -37,6 +40,7 @@ jobs: strategy: matrix: python-version: ["3.10", "3.11", "3.12"] + split: [1, 2, 3] steps: - name: Check out repo @@ -72,20 +76,30 @@ jobs: micromamba activate a2 uv pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' - - name: Test + - name: Test split ${{ matrix.split }} env: MP_API_KEY: ${{ secrets.MP_API_KEY }} + + # regenerate durations file with `pytest --store-durations --durations-path tests/.pytest-split-durations` + # Note the use of `--splitting-algorithm least_duration`. + # This helps prevent a test split having no tests to run, and then the GH action failing, see: + # https://github.com/jerry-git/pytest-split/issues/95 + # However this `splitting-algorithm` means that tests cannot depend sensitively on the order they're executed in. run: | micromamba activate a2 - pytest --ignore=tests/ase --cov=atomate2 --cov-report=xml + pytest --splits 3 --group ${{ matrix.split }} --durations-path tests/.pytest-split-durations --splitting-algorithm least_duration --ignore=tests/ase --cov=atomate2 --cov-report=xml - uses: codecov/codecov-action@v1 if: matrix.python-version == '3.10' && github.repository == 'materialsproject/atomate2' with: token: ${{ secrets.CODECOV_TOKEN }} + name: coverage${{ matrix.split }} file: ./coverage.xml test-notebooks-and-ase: + # prevent this action from running on forks + if: github.repository == 'materialsproject/atomate2' + # It seems like anything torch-dependent and tblite can't be installed in the same environment # without the tblite tests failing in CI, see, e.g.: # https://github.com/tblite/tblite/issues/116 @@ -143,7 +157,7 @@ jobs: MP_API_KEY: ${{ secrets.MP_API_KEY }} run: | micromamba activate a2 - pytest --cov=atomate2 --cov-report=xml tests/ase + pytest --splits 1 --group 1 --cov=atomate2 --cov-report=xml tests/ase - uses: codecov/codecov-action@v1 if: matrix.python-version == '3.10' && github.repository == 'materialsproject/atomate2' @@ -172,7 +186,7 @@ jobs: run: sphinx-build docs docs_build automerge: - needs: [lint, test, docs] + needs: [lint, test-non-ase, test-notebooks-and-ase, docs] runs-on: ubuntu-latest permissions: diff --git a/pyproject.toml b/pyproject.toml index 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3c0be9518d6e287d3c6d0802d00e1474d84d1ffb Mon Sep 17 00:00:00 2001 From: utf Date: Mon, 30 Sep 2024 10:04:27 +0100 Subject: [PATCH 4/6] Update changelog --- CHANGELOG.md | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 37179d49e9..f3449eb3d5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,22 @@ # Change log +## v0.0.17 + +### Bug Fixes ๐Ÿ› + +* Fix `prev_dir` behavior in input set generator of `MPGGAStaticMaker` by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/996 + +### Documentation ๐Ÿ“– + +* Bump min supported Python to 3.10 by @janosh in https://github.com/materialsproject/atomate2/pull/992 + +### House-Keeping ๐Ÿงน + +* Excise openff dependency from OpenMM testing by @orionarcher in https://github.com/materialsproject/atomate2/pull/993 +* Use `pytest-split` to parallelize across 3 runners and speedup CI by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/985 + +**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.16...v0.0.17 + ## v0.0.16 This release brings lots of new workflows and support for all ASE calculators. From ee28fc6ec8da4fe0a8f4540de50a506107ea3047 Mon Sep 17 00:00:00 2001 From: orionarcher Date: Mon, 30 Sep 2024 15:04:50 -0400 Subject: [PATCH 5/6] Allow get_random_packed_structure to accept dictionaries. Without this, I was having issues running get_random_packed_structure as a job. The composition was at some point being converted to a dict and never converted back to a composition. --- src/atomate2/common/jobs/mpmorph.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/atomate2/common/jobs/mpmorph.py b/src/atomate2/common/jobs/mpmorph.py index 531a3d5699..ea2976bbdc 100644 --- a/src/atomate2/common/jobs/mpmorph.py +++ b/src/atomate2/common/jobs/mpmorph.py @@ -224,9 +224,11 @@ def get_average_volume_from_icsd( def get_entry_from_dict(chem_env: str) -> dict | None: data = icsd_avg_vols[icsd_avg_vols["chem_env"] == chem_env] data = data[ - data["with_oxi"] - if (not ignore_oxi_states and len(data[data["with_oxi"]]) > 0) - else ~data["with_oxi"] + ( + data["with_oxi"] + if (not ignore_oxi_states and len(data[data["with_oxi"]]) > 0) + else ~data["with_oxi"] + ) ] if len(data) > 0: return {k: data[k].squeeze() for k in ("avg_vol", "count")} @@ -315,6 +317,8 @@ def get_random_packed_structure( ) if isinstance(composition, str): composition = Composition(composition) + if isinstance(composition, dict): + composition = Composition.from_dict(composition) struct_db = ( vol_per_atom_source.lower() if isinstance(vol_per_atom_source, str) else None From fb9a6e80e0b0bfbdcdffd35a62063b49cfb9ee19 Mon Sep 17 00:00:00 2001 From: Orion Cohen <27712051+orionarcher@users.noreply.github.com> Date: Tue, 1 Oct 2024 13:24:05 -0400 Subject: [PATCH 6/6] Allow energy minimization maker to report energies (#1004) * Make energy minimization reporter report a state file when it runs. This allows us to see energies of minimized configuration. * Only report energy minimization state if state_interval > 0 --- src/atomate2/openmm/jobs/base.py | 7 +++--- src/atomate2/openmm/jobs/core.py | 33 +++++++++++++++++++++++---- tests/openmm_md/flows/test_core.py | 11 ++++++++- tests/openmm_md/jobs/test_base.py | 6 ++--- tests/openmm_md/jobs/test_core.py | 3 +++ tests/openmm_md/jobs/test_generate.py | 2 +- 6 files changed, 50 insertions(+), 12 deletions(-) diff --git a/src/atomate2/openmm/jobs/base.py b/src/atomate2/openmm/jobs/base.py index e2f1aa2769..282966e4f0 100644 --- a/src/atomate2/openmm/jobs/base.py +++ b/src/atomate2/openmm/jobs/base.py @@ -225,7 +225,7 @@ def make( # Run the simulation start = time.time() - self.run_openmm(sim) + self.run_openmm(sim, dir_name) elapsed_time = time.time() - start self._update_interchange(interchange, sim, prev_task) @@ -303,6 +303,7 @@ def _add_reporters( traj_file_name = self._resolve_attr("traj_file_name", prev_task) traj_file_type = self._resolve_attr("traj_file_type", prev_task) report_velocities = self._resolve_attr("report_velocities", prev_task) + wrap_traj = self._resolve_attr("wrap_traj", prev_task) if has_steps & (traj_interval > 0): writer_kwargs = {} @@ -327,7 +328,7 @@ def _add_reporters( kwargs = dict( file=str(dir_name / f"{self.traj_file_name}.{traj_file_type}"), reportInterval=traj_interval, - enforcePeriodicBox=self._resolve_attr("wrap_traj", prev_task), + enforcePeriodicBox=wrap_traj, ) if report_velocities: # assert package version @@ -364,7 +365,7 @@ def _add_reporters( ) sim.reporters.append(state_reporter) - def run_openmm(self, simulation: Simulation) -> NoReturn: + def run_openmm(self, sim: Simulation, dir_name: Path) -> NoReturn: """Abstract method for running the OpenMM simulation. This method should be implemented by subclasses to diff --git a/src/atomate2/openmm/jobs/core.py b/src/atomate2/openmm/jobs/core.py index c841818215..131d961df5 100644 --- a/src/atomate2/openmm/jobs/core.py +++ b/src/atomate2/openmm/jobs/core.py @@ -7,12 +7,15 @@ import numpy as np from openmm import Integrator, LangevinMiddleIntegrator, MonteCarloBarostat +from openmm.app import StateDataReporter from openmm.unit import atmosphere, kelvin, kilojoules_per_mole, nanometer, picoseconds from atomate2.openmm.jobs.base import BaseOpenMMMaker from atomate2.openmm.utils import create_list_summing_to if TYPE_CHECKING: + from pathlib import Path + from emmet.core.openmm import OpenMMTaskDocument from openmm.app import Simulation @@ -41,7 +44,7 @@ class EnergyMinimizationMaker(BaseOpenMMMaker): tolerance: float = 10 max_iterations: int = 0 - def run_openmm(self, sim: Simulation) -> None: + def run_openmm(self, sim: Simulation, dir_name: Path) -> None: """Run the energy minimization with OpenMM. This method performs energy minimization on the molecular system using @@ -62,6 +65,28 @@ def run_openmm(self, sim: Simulation) -> None: maxIterations=self.max_iterations, ) + if self.state_interval > 0: + state = sim.context.getState( + getPositions=True, + getVelocities=True, + getForces=True, + getEnergy=True, + enforcePeriodicBox=self.wrap_traj, + ) + + state_reporter = StateDataReporter( + file=f"{dir_name / self.state_file_name}.csv", + reportInterval=0, + step=True, + potentialEnergy=True, + kineticEnergy=True, + totalEnergy=True, + temperature=True, + volume=True, + density=True, + ) + state_reporter.report(sim, state) + @dataclass class NPTMaker(BaseOpenMMMaker): @@ -87,7 +112,7 @@ class NPTMaker(BaseOpenMMMaker): pressure: float = 1 pressure_update_frequency: int = 10 - def run_openmm(self, sim: Simulation) -> None: + def run_openmm(self, sim: Simulation, dir_name: Path) -> None: """Evolve the simulation for self.n_steps in the NPT ensemble. This adds a Monte Carlo barostat to the system to put it into NPT, runs the @@ -138,7 +163,7 @@ class NVTMaker(BaseOpenMMMaker): name: str = "nvt simulation" n_steps: int = 1_000_000 - def run_openmm(self, sim: Simulation) -> None: + def run_openmm(self, sim: Simulation, dir_name: Path) -> None: """Evolve the simulation with OpenMM for self.n_steps. Parameters @@ -177,7 +202,7 @@ class TempChangeMaker(BaseOpenMMMaker): temp_steps: int | None = None starting_temperature: float | None = None - def run_openmm(self, sim: Simulation) -> None: + def run_openmm(self, sim: Simulation, dir_name: Path) -> None: """Evolve the simulation while gradually changing the temperature. self.temperature is the final temperature. self.temp_steps diff --git a/tests/openmm_md/flows/test_core.py b/tests/openmm_md/flows/test_core.py index e5cb1fdc10..f30a23ce85 100644 --- a/tests/openmm_md/flows/test_core.py +++ b/tests/openmm_md/flows/test_core.py @@ -114,7 +114,7 @@ def test_flow_maker(interchange, run_job): name="test_production", tags=["test"], makers=[ - EnergyMinimizationMaker(max_iterations=1), + EnergyMinimizationMaker(max_iterations=1, state_interval=1), NPTMaker(n_steps=5, pressure=1.0, state_interval=1, traj_interval=1), OpenMMFlowMaker.anneal_flow(anneal_temp=400, final_temp=300, n_steps=5), NVTMaker(n_steps=5), @@ -157,6 +157,15 @@ def test_flow_maker(interchange, run_job): calc_output = task_doc.calcs_reversed[0].output assert len(calc_output.steps_reported) == 5 + all_steps = [calc.output.steps_reported for calc in task_doc.calcs_reversed] + assert all_steps == [ + [11, 12, 13, 14, 15], + [10], + [8, 9], + [6, 7], + [1, 2, 3, 4, 5], + [0], + ] # Test that the state interval is respected assert calc_output.steps_reported == list(range(11, 16)) assert calc_output.traj_file == "trajectory5.dcd" diff --git a/tests/openmm_md/jobs/test_base.py b/tests/openmm_md/jobs/test_base.py index b919844bcc..467e6b9012 100644 --- a/tests/openmm_md/jobs/test_base.py +++ b/tests/openmm_md/jobs/test_base.py @@ -133,7 +133,7 @@ def test_make(interchange, tmp_path, run_job): # monkey patch to allow running the test without openmm - def do_nothing(self, sim): + def do_nothing(self, sim, dir_name): pass BaseOpenMMMaker.run_openmm = do_nothing @@ -170,7 +170,7 @@ def do_nothing(self, sim): def test_make_w_velocities(interchange, run_job): # monkey patch to allow running the test without openmm - def do_nothing(self, sim): + def do_nothing(self, sim, dir_name): pass BaseOpenMMMaker.run_openmm = do_nothing @@ -215,7 +215,7 @@ def test_make_from_prev(run_job): maker = BaseOpenMMMaker(n_steps=10) # monkey patch to allow running the test without openmm - def do_nothing(self, sim): + def do_nothing(self, sim, dir_name): pass BaseOpenMMMaker.run_openmm = do_nothing diff --git a/tests/openmm_md/jobs/test_core.py b/tests/openmm_md/jobs/test_core.py index 5d0c372634..b2f7abcc86 100644 --- a/tests/openmm_md/jobs/test_core.py +++ b/tests/openmm_md/jobs/test_core.py @@ -1,3 +1,5 @@ +from pathlib import Path + import numpy as np from emmet.core.openmm import OpenMMInterchange from openmm import XmlSerializer @@ -23,6 +25,7 @@ def test_energy_minimization_maker(interchange, run_job): new_positions = new_state.getPositions(asNumpy=True) assert not np.all(new_positions == start_positions) + assert (Path(task_doc.calcs_reversed[0].output.dir_name) / "state.csv").exists() def test_npt_maker(interchange, run_job): diff --git a/tests/openmm_md/jobs/test_generate.py b/tests/openmm_md/jobs/test_generate.py index f1d7517b37..6c934cfa58 100644 --- a/tests/openmm_md/jobs/test_generate.py +++ b/tests/openmm_md/jobs/test_generate.py @@ -138,7 +138,7 @@ def test_make_from_prev(openmm_data, run_job): maker = BaseOpenMMMaker(n_steps=10) # monkey patch to allow running the test without openmm - def do_nothing(self, sim): + def do_nothing(self, sim, dir_name): pass BaseOpenMMMaker.run_openmm = do_nothing