diff --git a/docs/source/api_reference/general/nve_energy_conservation.rst b/docs/source/api_reference/general/nve_energy_conservation.rst new file mode 100644 index 00000000..984b5138 --- /dev/null +++ b/docs/source/api_reference/general/nve_energy_conservation.rst @@ -0,0 +1,20 @@ +.. _nve_energy_conservation_api: + +NVE energy conservation +======================= + +.. module:: mlipaudit.benchmarks.nve_energy_conservation.nve_energy_conservation + +.. autoclass:: NVEEnergyConservationBenchmark + + .. automethod:: __init__ + + .. automethod:: run_model + + .. automethod:: analyze + +.. autoclass:: NVEEnergyConservationResult + +.. autoclass:: NVEStructureResult + +.. autoclass:: NVEEnergyConservationModelOutput diff --git a/docs/source/api_reference/index.rst b/docs/source/api_reference/index.rst index 34655795..df9fe5e2 100644 --- a/docs/source/api_reference/index.rst +++ b/docs/source/api_reference/index.rst @@ -40,3 +40,4 @@ Benchmark implementations biomolecules/sampling general/stability general/scaling + general/nve_energy_conservation diff --git a/docs/source/benchmarks/general/index.rst b/docs/source/benchmarks/general/index.rst index c7cbb1ac..db6d08ad 100644 --- a/docs/source/benchmarks/general/index.rst +++ b/docs/source/benchmarks/general/index.rst @@ -11,3 +11,4 @@ applicable across molecular systems. Stability Scaling + NVE energy conservation diff --git a/docs/source/benchmarks/general/nve_energy_conservation.rst b/docs/source/benchmarks/general/nve_energy_conservation.rst new file mode 100644 index 00000000..e7bc55a3 --- /dev/null +++ b/docs/source/benchmarks/general/nve_energy_conservation.rst @@ -0,0 +1,59 @@ +.. _nve_energy_conservation: + +NVE energy conservation +======================= + +Purpose +------- + +To assess how well a machine-learned interatomic potential (**MLIP**) conserves the total +mechanical energy during microcanonical (**NVE**) molecular dynamics (**MD**). Energy +conservation is a fundamental physical requirement: under **NVE** dynamics, with no +thermostat exchanging energy with the environment, the total energy +:math:`E(t) = \mathrm{PE}(t) + \mathrm{KE}(t)` should stay constant. A systematic drift +indicates unphysical forces or an inconsistency between the model's energy and its +gradient. + +Description +----------- + +For each system in the dataset, the benchmark runs a short **NVE** (velocity-Verlet, no +thermostat) **MD** simulation with the **MLIP**, with velocities initialized from a +Maxwell-Boltzmann distribution at **300 K**, leveraging +`jax-md `_ as integrated via the +`mlip `_ library. The potential and kinetic energies +are recorded at regular snapshots, and the total-energy drift relative to the first frame, +:math:`\Delta E(t) = E(t) - E(0)`, is fitted with a linear model. + +The **energy-conservation metric** is the magnitude of the fitted drift over the whole +trajectory, normalized by the kinetic-energy fluctuation scale: + +.. math:: + + r = \frac{\lvert \text{slope} \rvert \cdot T}{\sigma_{\mathrm{KE}}} + +where :math:`T` is the trajectory duration and :math:`\sigma_{\mathrm{KE}}` is the +standard deviation of the kinetic energy along the trajectory. This dimensionless ratio is +mapped to a score in :math:`[0, 1]` via the standard soft threshold: a ratio at or below +**1.0** scores **1.0**, and larger ratios decay exponentially. + +Dataset +------- + +The dataset comprises four representative systems spanning vacuum, bulk liquid and solvated +regimes: + + - Small molecule (HCNO) in vacuum + - Bulk water (500 molecules) + - Solvated peptide (Oxytocin) + - Solvated peptide with counter-ions (Neurotensin) + +Systems whose elements the model cannot handle are skipped individually rather than +skipping the whole benchmark. + +Interpretation +-------------- + +A score of **1.0** indicates excellent energy conservation, i.e. the total-energy drift is +small relative to the natural kinetic-energy fluctuations. A score approaching **0.0** +indicates a strongly drifting, non-conservative trajectory. diff --git a/pyproject.toml b/pyproject.toml index 4e946126..230b3437 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,6 +31,13 @@ cuda = [ "mlip[cuda13]>=0.2.0,<0.3.0", ] +# Temporary: the NVE energy-conservation benchmark needs the NVE velocity-Verlet +# integrator (MDIntegrator.NVE_VELOCITY_VERLET) and SimulationState.potential_energy, +# which are on mlip's `develop` branch but not yet in a published PyPI release. Pin to +# git `develop` until a release ships these, then drop this source to use the PyPI build. +[tool.uv.sources] +mlip = { git = "https://github.com/instadeepai/mlip-jax.git", branch = "develop" } + [dependency-groups] dev = [ "notebook>=7.4.4", diff --git a/src/mlipaudit/benchmarks/__init__.py b/src/mlipaudit/benchmarks/__init__.py index 5e899c38..9929f825 100644 --- a/src/mlipaudit/benchmarks/__init__.py +++ b/src/mlipaudit/benchmarks/__init__.py @@ -44,6 +44,12 @@ NEBResult, NudgedElasticBandBenchmark, ) +from mlipaudit.benchmarks.nve_energy_conservation.nve_energy_conservation import ( + NVEEnergyConservationBenchmark, + NVEEnergyConservationModelOutput, + NVEEnergyConservationResult, + NVEStructureResult, +) from mlipaudit.benchmarks.reactivity.reactivity import ( ReactivityBenchmark, ReactivityModelOutput, @@ -97,7 +103,10 @@ BENCHMARKS_WITHOUT_SCORES = [ScalingBenchmark] # Some benchmarks are still in beta and are not displayed in the public leaderboard -BENCHMARKS_TO_SKIP_FOR_PUBLIC_LEADERBOARD = [NudgedElasticBandBenchmark] +BENCHMARKS_TO_SKIP_FOR_PUBLIC_LEADERBOARD = [ + NudgedElasticBandBenchmark, + NVEEnergyConservationBenchmark, +] def _setup_benchmark_categories() -> dict[str, list[type[Benchmark]]]: diff --git a/src/mlipaudit/benchmarks/nve_energy_conservation/__init__.py b/src/mlipaudit/benchmarks/nve_energy_conservation/__init__.py new file mode 100644 index 00000000..3a45c9b6 --- /dev/null +++ b/src/mlipaudit/benchmarks/nve_energy_conservation/__init__.py @@ -0,0 +1,13 @@ +# Copyright 2025 InstaDeep Ltd +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. diff --git a/src/mlipaudit/benchmarks/nve_energy_conservation/nve_energy_conservation.py b/src/mlipaudit/benchmarks/nve_energy_conservation/nve_energy_conservation.py new file mode 100644 index 00000000..ed8c9fad --- /dev/null +++ b/src/mlipaudit/benchmarks/nve_energy_conservation/nve_energy_conservation.py @@ -0,0 +1,481 @@ +# Copyright 2025 InstaDeep Ltd +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""NVE energy-conservation benchmark. + +Runs short microcanonical (NVE) molecular dynamics trajectories for a few +representative systems and measures how well the model conserves the total +mechanical energy ``E(t) = PE(t) + KE(t)``. The headline metric is the magnitude of +the total-energy drift over the trajectory divided by the standard deviation of the +kinetic energy: a conservative model keeps this dimensionless ratio small, while a +drifting one does not. +""" + +import functools +import logging +from dataclasses import dataclass +from typing import Any + +import numpy as np +from ase import Atoms +from ase.io import read as ase_read +from mlip.simulation.enums import MDIntegrator +from pydantic import BaseModel + +from mlipaudit.benchmark import ( + Benchmark, + BenchmarkResult, + ModelOutput, +) +from mlipaudit.benchmarks.stability.stability import BOX_SIZES +from mlipaudit.benchmarks.water_radial_distribution.water_radial_distribution import ( + WATERBOX_N500, +) +from mlipaudit.run_mode import RunMode +from mlipaudit.scoring import ALPHA, compute_metric_score +from mlipaudit.utils import run_simulation, skip_unallowed_elements + +logger = logging.getLogger("mlipaudit") + +# Cubic box length (Angstrom) of the bulk water system, matching the +# `water_radial_distribution` benchmark's equilibrated 500-molecule box. +WATER_BOX_LENGTH = 24.772 + +# Scoring threshold on the energy-drift / kinetic-energy-fluctuation ratio +# computed in `_analyze_structure`. +ENERGY_DRIFT_RATIO_THRESHOLD = 1.0 + +# Both validators of the JAX-MD config must hold: `num_episodes` evenly divides +# `num_steps`, and `snapshot_interval` evenly divides the steps per episode. +SIMULATION_CONFIG: dict[str, Any] = { + "num_steps": 50_000, + "num_episodes": 50, + "snapshot_interval": 50, + "timestep_fs": 1.0, + "temperature_kelvin": 300.0, +} +SIMULATION_CONFIG_DEV: dict[str, Any] = { + "num_steps": 100, + "num_episodes": 10, + "snapshot_interval": 10, + "timestep_fs": 1.0, + "temperature_kelvin": 300.0, +} + +# System classes, used for grouping in the UI / plots. +VACUUM = "vacuum" +BULK_WATER = "bulk_water" +SOLVATED = "solvated" + + +@dataclass(frozen=True) +class _SystemSpec: + """Static description of one NVE test system. + + Attributes: + name: Unique identifier for the system. + filename: Input structure file, relative to the benchmark data directory. + system_class: One of ``vacuum``, ``bulk_water`` or ``solvated``. + box: The periodic box. ``None`` for vacuum, a float for a cubic box, or a + list of three floats for an orthorhombic box (Angstrom). + description: Human-readable description of the system. + """ + + name: str + filename: str + system_class: str + box: float | list[float] | None + description: str + + +SYSTEMS: list[_SystemSpec] = [ + _SystemSpec( + name="Small_molecule_HCNO", + filename="small_molecule_HCNO.xyz", + system_class=VACUUM, + box=None, + description="Small molecule (HCNO) in vacuum", + ), + _SystemSpec( + name="Water_box_n500", + filename=WATERBOX_N500, + system_class=BULK_WATER, + box=WATER_BOX_LENGTH, + description="Bulk water (500 molecules)", + ), + _SystemSpec( + name="Peptide_solvated", + filename="peptide_solv.xyz", + system_class=SOLVATED, + box=BOX_SIZES["Peptide_solvated"], + description="Solvated Oxytocin (PDB: 7OFG)", + ), + _SystemSpec( + name="Peptide_solvated_ions", + filename="peptide_solv_ion.xyz", + system_class=SOLVATED, + box=BOX_SIZES["Peptide_solvated_ions"], + description="Solvated Neurotensin with counter-ions (PDB: 2LNF)", + ), +] + +SYSTEMS_BY_NAME: dict[str, _SystemSpec] = {spec.name: spec for spec in SYSTEMS} + + +class NVEStructureResult(BaseModel): + """Per-system result for the NVE energy-conservation benchmark. + + Attributes: + structure_name: The system identifier. + description: Human-readable description of the system. + system_class: One of ``vacuum``, ``bulk_water`` or ``solvated``. + num_atoms: The number of atoms in the system. + num_frames: The number of (finite) trajectory frames used for the fit. + times_ps: The snapshot times in picoseconds (x-axis of the drift plot). + energy_drift_ev: The total-energy drift in eV at each snapshot. + drift_slope_ev_per_ps: Slope of the linear fit to the drift (eV / ps). + total_drift_ev: Magnitude of the fitted total-energy drift over the whole + trajectory (eV), i.e. ``|slope| * duration``. + kinetic_energy_std_ev: Standard deviation of the kinetic energy along the + trajectory (eV); the fluctuation scale used to normalize the drift. + energy_drift_ratio: ``total_drift_ev / kinetic_energy_std_ev``, the + dimensionless energy-conservation metric used for scoring. + intercept_ev: Intercept of the linear fit (eV). + skipped: Whether the system was skipped because the model does not support + one of its elements. + failed: Whether the simulation ran but failed (e.g. it blew up). + score: The per-system score between 0 and 1, or None if skipped. + """ + + structure_name: str + description: str + system_class: str + num_atoms: int = 0 + num_frames: int = 0 + times_ps: list[float] = [] + energy_drift_ev: list[float] = [] + drift_slope_ev_per_ps: float | None = None + total_drift_ev: float | None = None + kinetic_energy_std_ev: float | None = None + energy_drift_ratio: float | None = None + intercept_ev: float | None = None + skipped: bool = False + failed: bool = False + score: float | None = None + + +class NVEEnergyConservationResult(BenchmarkResult): + """Result object for the NVE energy-conservation benchmark. + + Attributes: + structure_results: The list of per-system results. + n_skipped_unallowed_elements: How many systems were skipped because the + model does not support one of their elements. + failed: Whether all systems were skipped or failed. + score: The overall benchmark score between 0 and 1. + """ + + structure_results: list[NVEStructureResult] + n_skipped_unallowed_elements: int = 0 + + +class NVEEnergyConservationModelOutput(ModelOutput): + """Raw model outputs for the NVE energy-conservation benchmark. + + Per-system entries are aligned by index with ``structure_names``. Entries are + ``None`` for systems that were skipped or whose simulation failed. + + Attributes: + structure_names: The ordered list of system identifiers that were run. + num_atoms: The number of atoms per system. + times_ps: The snapshot times in picoseconds per system. + potential_energies_ev: The per-snapshot potential energies (eV) per system. + kinetic_energies_ev: The per-snapshot kinetic energies (eV) per system. + skipped_structures: Systems skipped due to unsupported elements. + n_skipped_unallowed_elements: Number of skipped systems. + """ + + structure_names: list[str] + num_atoms: list[int | None] + times_ps: list[list[float] | None] + potential_energies_ev: list[list[float] | None] + kinetic_energies_ev: list[list[float] | None] + skipped_structures: list[str] + n_skipped_unallowed_elements: int = 0 + + +class NVEEnergyConservationBenchmark(Benchmark): + """Benchmark measuring total-energy conservation under NVE dynamics. + + For each test system, a short NVE (velocity-Verlet, no thermostat) trajectory + is run with velocities initialized from a Maxwell-Boltzmann distribution. The + total mechanical energy ``PE + KE`` is tracked over the trajectory and its drift + relative to the first frame is fitted with a linear model; the fitted drift over + the run, divided by the standard deviation of the kinetic energy, is mapped to a + score. + + Attributes: + name: The unique benchmark name, ``nve_energy_conservation``. + category: The UI grouping category, ``General``. + result_class: The `NVEEnergyConservationResult` type. + model_output_class: The `NVEEnergyConservationModelOutput` type. + required_elements: The union of elements across all test systems. Used as + metadata only; per-system element gating is done in `run_model` (see + `skip_if_elements_missing`). + skip_if_elements_missing: Set to False so the benchmark is never skipped + wholesale; instead, individual systems whose elements the model cannot + handle are skipped within `run_model`. + """ + + name = "nve_energy_conservation" + category = "General" + result_class = NVEEnergyConservationResult + model_output_class = NVEEnergyConservationModelOutput + + required_elements = {"H", "C", "N", "O", "S", "Na", "Cl"} + skip_if_elements_missing = False + + def run_model(self) -> None: + """Run an NVE trajectory and record total energy for each system. + + Systems whose elements the model does not support are skipped. For the + rest, an NVE MD simulation is run and the per-snapshot potential and + kinetic energies are stored in `model_output`. + """ + systems = self._systems + + skipped = set( + skip_unallowed_elements( + self.force_field, + [ + (name, list(atoms.get_chemical_symbols())) + for name, atoms in systems.items() + ], + ) + ) + if skipped: + logger.info( + "Skipping %d systems with unallowed elements: %s", len(skipped), skipped + ) + + output = NVEEnergyConservationModelOutput( + structure_names=[], + num_atoms=[], + times_ps=[], + potential_energies_ev=[], + kinetic_energies_ev=[], + skipped_structures=sorted(skipped), + n_skipped_unallowed_elements=len(skipped), + ) + + for name, atoms in systems.items(): + spec = SYSTEMS_BY_NAME[name] + output.structure_names.append(name) + output.num_atoms.append(len(atoms)) + + if name in skipped: + output.times_ps.append(None) + output.potential_energies_ev.append(None) + output.kinetic_energies_ev.append(None) + continue + + logger.info("Running NVE MD for %s (%d atoms)", name, len(atoms)) + kwargs = dict(self._md_kwargs) + if spec.box is not None: + kwargs["box"] = spec.box + state = run_simulation( + atoms, + self.force_field, + md_integrator=MDIntegrator.NVE_VELOCITY_VERLET, + **kwargs, + ) + + if ( + state is None + or state.kinetic_energy is None + or state.potential_energy is None + ): + logger.info("Simulation failed for %s", name) + output.times_ps.append(None) + output.potential_energies_ev.append(None) + output.kinetic_energies_ev.append(None) + continue + + kinetic_energies = np.asarray(state.kinetic_energy, dtype=float) + potential_energies = np.asarray(state.potential_energy, dtype=float) + num_frames = min(len(kinetic_energies), len(potential_energies)) + times_ps = ( + np.arange(num_frames) + * self._md_kwargs["snapshot_interval"] + * self._md_kwargs["timestep_fs"] + / 1000.0 + ) + + output.times_ps.append(times_ps.tolist()) + output.potential_energies_ev.append( + potential_energies[:num_frames].tolist() + ) + output.kinetic_energies_ev.append(kinetic_energies[:num_frames].tolist()) + + self.model_output = output + + def analyze(self) -> NVEEnergyConservationResult: + """Compute the drift, fit its slope and score each system. + + Returns: + An `NVEEnergyConservationResult` with per-system drift curves, fitted + slopes and scores, plus the aggregate benchmark score. + + Raises: + RuntimeError: If called before `run_model()`. + """ + if self.model_output is None: + raise RuntimeError("Must call run_model() first.") + + output = self.model_output + structure_results: list[NVEStructureResult] = [] + + for index, name in enumerate(output.structure_names): + spec = SYSTEMS_BY_NAME[name] + num_atoms = output.num_atoms[index] or 0 + + if name in output.skipped_structures: + structure_results.append( + NVEStructureResult( + structure_name=name, + description=spec.description, + system_class=spec.system_class, + num_atoms=num_atoms, + skipped=True, + ) + ) + continue + + times = output.times_ps[index] + potential = output.potential_energies_ev[index] + kinetic = output.kinetic_energies_ev[index] + + result = self._analyze_structure(spec, num_atoms, times, potential, kinetic) + structure_results.append(result) + + scored = [ + r.score for r in structure_results if not r.skipped and r.score is not None + ] + if not scored: + return NVEEnergyConservationResult( + structure_results=structure_results, + n_skipped_unallowed_elements=output.n_skipped_unallowed_elements, + failed=True, + ) + + return NVEEnergyConservationResult( + structure_results=structure_results, + n_skipped_unallowed_elements=output.n_skipped_unallowed_elements, + score=float(np.mean(scored)), + ) + + def _analyze_structure( + self, + spec: _SystemSpec, + num_atoms: int, + times: list[float] | None, + potential: list[float] | None, + kinetic: list[float] | None, + ) -> NVEStructureResult: + """Compute the drift fit and score for a single system. + + Args: + spec: The system specification. + num_atoms: The number of atoms in the system. + times: The snapshot times in picoseconds, or None if skipped/failed. + potential: The per-snapshot potential energies (eV), or None. + kinetic: The per-snapshot kinetic energies (eV), or None. + + Returns: + The per-system result with the drift curve, fitted slope and score. + """ + base = { + "structure_name": spec.name, + "description": spec.description, + "system_class": spec.system_class, + "num_atoms": num_atoms, + } + + if times is None or potential is None or kinetic is None: + return NVEStructureResult(**base, failed=True, score=0.0) + + time_array = np.asarray(times, dtype=float) + total = np.asarray(potential, dtype=float) + np.asarray(kinetic, dtype=float) + + # A valid NVE trajectory has a finite energy at every snapshot; any non-finite + # value means the run diverged, so treat it as a failure. + # A linear fit also needs at least two points. + if total.size < 2 or not np.all(np.isfinite(total)): + return NVEStructureResult(**base, failed=True, score=0.0) + + drift = total - total[0] + slope, intercept = np.polyfit(time_array, drift, 1) + + kinetic_energy_std_ev = float(np.std(np.asarray(kinetic, dtype=float))) + if kinetic_energy_std_ev == 0.0: + # No kinetic-energy fluctuation means this is not a valid MD trajectory, + # and there is no fluctuation scale to normalize the drift against. + return NVEStructureResult(**base, failed=True, score=0.0) + + # Conservation metric: fitted total-energy drift over the run, normalized by + # the kinetic-energy fluctuation scale. + duration_ps = float(time_array[-1] - time_array[0]) + total_drift_ev = abs(float(slope) * duration_ps) + energy_drift_ratio = total_drift_ev / kinetic_energy_std_ev + score = float( + compute_metric_score( + np.array([energy_drift_ratio]), ENERGY_DRIFT_RATIO_THRESHOLD, ALPHA + )[0] + ) + + return NVEStructureResult( + **base, + num_frames=int(total.size), + times_ps=time_array.tolist(), + energy_drift_ev=drift.tolist(), + drift_slope_ev_per_ps=float(slope), + total_drift_ev=total_drift_ev, + kinetic_energy_std_ev=kinetic_energy_std_ev, + energy_drift_ratio=energy_drift_ratio, + intercept_ev=float(intercept), + score=score, + ) + + @functools.cached_property + def _systems(self) -> dict[str, Atoms]: + """Load the run-mode-selected test systems as ASE atoms (charge/spin set).""" + systems: dict[str, Atoms] = {} + for spec in self._selected_specs: + atoms = ase_read(self.data_input_dir / self.name / spec.filename) + systems[spec.name] = atoms + return systems + + @property + def _selected_specs(self) -> list[_SystemSpec]: + """The systems to run for the current run mode (dev runs only vacuum).""" + if self.run_mode == RunMode.DEV: + return [spec for spec in SYSTEMS if spec.system_class == VACUUM] + return SYSTEMS + + @functools.cached_property + def _md_kwargs(self) -> dict[str, Any]: + """The simulation configuration for the current run mode.""" + if self.run_mode == RunMode.DEV: + return SIMULATION_CONFIG_DEV + return SIMULATION_CONFIG diff --git a/src/mlipaudit/ui/__init__.py b/src/mlipaudit/ui/__init__.py index b50c93e6..19caae99 100644 --- a/src/mlipaudit/ui/__init__.py +++ b/src/mlipaudit/ui/__init__.py @@ -19,6 +19,7 @@ from mlipaudit.ui.leaderboard import leaderboard_page from mlipaudit.ui.noncovalent_interactions import noncovalent_interactions_page from mlipaudit.ui.nudged_elastic_band import nudged_elastic_band_page +from mlipaudit.ui.nve_energy_conservation import nve_energy_conservation_page from mlipaudit.ui.reactivity import reactivity_page from mlipaudit.ui.reference_geometry_stability import reference_geometry_stability_page from mlipaudit.ui.ring_planarity import ring_planarity_page diff --git a/src/mlipaudit/ui/nve_energy_conservation.py b/src/mlipaudit/ui/nve_energy_conservation.py new file mode 100644 index 00000000..7febe360 --- /dev/null +++ b/src/mlipaudit/ui/nve_energy_conservation.py @@ -0,0 +1,257 @@ +# Copyright 2025 InstaDeep Ltd +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from typing import Callable, TypeAlias + +import altair as alt +import pandas as pd +import streamlit as st + +from mlipaudit.benchmarks import ( + NVEEnergyConservationBenchmark, + NVEEnergyConservationResult, +) +from mlipaudit.ui.page_wrapper import UIPageWrapper +from mlipaudit.ui.utils import ( + display_failed_models, + display_model_scores, + fetch_selected_models, + filter_failed_results, + get_failed_models, +) + +ModelName: TypeAlias = str +BenchmarkResultForMultipleModels: TypeAlias = dict[ + ModelName, NVEEnergyConservationResult +] + + +def _scores_dataframe( + data: BenchmarkResultForMultipleModels, selected_models: list[str] +) -> pd.DataFrame: + """Build the per-model summary score table. + + Args: + data: Mapping from model name to its benchmark result. + selected_models: The models currently selected in the sidebar. + + Returns: + A DataFrame indexed by model name with a ``Score`` column. + """ + rows = { + model_name: {"Score": result.score} + for model_name, result in data.items() + if model_name in selected_models + } + return pd.DataFrame.from_dict(rows, orient="index").rename_axis("Model name") + + +def _drift_dataframe( + data: BenchmarkResultForMultipleModels, + selected_models: list[str], + system_name: str, +) -> pd.DataFrame: + """Build the long-format drift curve + linear fit data for one system. + + Args: + data: Mapping from model name to its benchmark result. + selected_models: The models currently selected in the sidebar. + system_name: The system to extract drift curves for. + + Returns: + A long-format DataFrame with columns ``Time (ps)``, ``Drift (eV)``, + ``Model`` and ``Kind`` (either ``Drift`` or ``Linear fit``). + """ + records = [] + for model_name, result in data.items(): + if model_name not in selected_models: + continue + for structure in result.structure_results: + if structure.structure_name != system_name: + continue + if structure.skipped or structure.failed or len(structure.times_ps) < 2: + continue + slope = structure.drift_slope_ev_per_ps or 0.0 + intercept = structure.intercept_ev or 0.0 + for time_ps, drift in zip(structure.times_ps, structure.energy_drift_ev): + records.append({ + "Time (ps)": time_ps, + "Drift (eV)": drift, + "Model": model_name, + "Kind": "Drift", + }) + records.append({ + "Time (ps)": time_ps, + "Drift (eV)": slope * time_ps + intercept, + "Model": model_name, + "Kind": "Linear fit", + }) + return pd.DataFrame(records) + + +def _system_metrics_dataframe( + data: BenchmarkResultForMultipleModels, + selected_models: list[str], + system_name: str, +) -> pd.DataFrame: + """Build the per-model metrics table for one system. + + Args: + data: Mapping from model name to its benchmark result. + selected_models: The models currently selected in the sidebar. + system_name: The system to extract per-model metrics for. + + Returns: + A DataFrame indexed by model name with the drift metrics and score. + """ + rows = {} + for model_name, result in data.items(): + if model_name not in selected_models: + continue + for structure in result.structure_results: + if structure.structure_name != system_name: + continue + if structure.skipped or structure.failed: + continue + rows[model_name] = { + "Drift slope (eV/ps)": structure.drift_slope_ev_per_ps, + "Total drift (eV)": structure.total_drift_ev, + "Kinetic energy std (eV)": structure.kinetic_energy_std_ev, + "Energy drift ratio": structure.energy_drift_ratio, + "Score": structure.score, + } + return pd.DataFrame.from_dict(rows, orient="index").rename_axis("Model name") + + +def nve_energy_conservation_page( + data_func: Callable[[], BenchmarkResultForMultipleModels], +) -> None: + """Page for the visualization app for the NVE energy-conservation benchmark. + + Args: + data_func: A data function that delivers the results on request. It does + not take any arguments and returns a dictionary with model names as + keys and the benchmark results objects as values. + """ + st.markdown("# NVE energy conservation") + + st.markdown( + "This benchmark runs short microcanonical (NVE) molecular dynamics " + "trajectories and measures how well an MLIP conserves the total mechanical " + "energy, E(t) = PE(t) + KE(t). A good model keeps the total energy flat over " + "the trajectory; a poorly conserving one shows a systematic drift. The " + "headline metric is the magnitude of the fitted total-energy drift over the " + "run, divided by the standard deviation of the kinetic energy, so that a " + "smaller dimensionless ratio means better energy conservation." + ) + + st.markdown( + "For more information, see the [docs](https://instadeepai.github.io/mlipaudit" + "/benchmarks/general/nve_energy_conservation.html)." + ) + + if "nve_energy_conservation_cached_data" not in st.session_state: + st.session_state.nve_energy_conservation_cached_data = data_func() + + data: BenchmarkResultForMultipleModels = ( + st.session_state.nve_energy_conservation_cached_data + ) + + if not data: + st.markdown("**No results to display**.") + return + + selected_models = fetch_selected_models(available_models=list(data.keys())) + + if not selected_models: + st.markdown("**No results to display**.") + return + + failed_models = get_failed_models(data) + display_failed_models(failed_models) + data = filter_failed_results(data) + + if not data: + st.markdown("**No results to display**.") + return + + st.markdown("## Summary statistics") + df_scores = _scores_dataframe(data, selected_models) + if not df_scores.empty: + df_scores.sort_values("Score", ascending=False, inplace=True) + display_model_scores(df_scores) + + st.markdown("## Total-energy drift per system") + st.markdown( + "The solid line shows the total-energy drift relative to the first frame and " + "the dashed line its linear fit. The flatter the curve, the better the model " + "conserves energy." + ) + + available_systems = sorted({ + structure.structure_name + for result in data.values() + for structure in result.structure_results + if not structure.skipped and not structure.failed and structure.times_ps + }) + + if not available_systems: + st.markdown("**No drift curves to display**.") + return + + system_name = st.selectbox("Select a system", available_systems) + + df_drift = _drift_dataframe(data, selected_models, system_name) + if df_drift.empty: + st.markdown("**No drift curves to display for the selected models**.") + return + + chart = ( + alt.Chart(df_drift) + .mark_line() + .encode( + x=alt.X("Time (ps):Q", title="Time (ps)"), + y=alt.Y("Drift (eV):Q", title="Total-energy drift ΔE (eV)"), + color=alt.Color("Model:N", title="Model"), + strokeDash=alt.StrokeDash("Kind:N", title=""), + ) + .properties(width=800, height=400) + ) + st.altair_chart(chart, use_container_width=True) + + df_metrics = _system_metrics_dataframe(data, selected_models, system_name) + if not df_metrics.empty: + df_metrics.sort_values("Score", ascending=False, inplace=True) + st.dataframe( + df_metrics.style.format(precision=4), + column_config={ + "Score": st.column_config.ProgressColumn( + "Score", min_value=0, max_value=1, format="%.2f" + ) + }, + ) + + +class NVEEnergyConservationPageWrapper(UIPageWrapper): + """Page wrapper for the NVE energy-conservation benchmark.""" + + @classmethod + def get_page_func( # noqa: D102 + cls, + ) -> Callable[[Callable[[], BenchmarkResultForMultipleModels]], None]: + return nve_energy_conservation_page + + @classmethod + def get_benchmark_class(cls) -> type[NVEEnergyConservationBenchmark]: # noqa: D102 + return NVEEnergyConservationBenchmark diff --git a/tests/data/nve_energy_conservation/peptide_solv.xyz b/tests/data/nve_energy_conservation/peptide_solv.xyz new file mode 100644 index 00000000..d5826fc2 --- /dev/null +++ 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a/tests/data/nve_energy_conservation/small_molecule_HCNO.xyz b/tests/data/nve_energy_conservation/small_molecule_HCNO.xyz new file mode 100644 index 00000000..e560b8fc --- /dev/null +++ b/tests/data/nve_energy_conservation/small_molecule_HCNO.xyz @@ -0,0 +1,48 @@ +46 +[H]OC(=O)C([H])([H])C([H])([H])n1c(=O)n(C([H])([H])c2c([H])c(C#N)c3c([H])c([H])c([H])c(C([H])([H])[H])n23)c2c([H])c([H])c([H])c([H])c21 +C -1.487400 3.285700 -0.907200 +C -1.943100 4.287600 0.110700 +C -2.918200 5.207800 -0.188800 +C -3.386400 6.157300 0.759000 +C -2.851900 6.156900 2.022900 +C -1.846900 5.223800 2.346800 +C -1.133200 4.998000 3.535600 +C -0.236900 3.934300 3.287700 +C -0.390700 3.501200 1.983800 +C 0.417200 2.389800 1.379900 +N 1.493400 2.802300 0.471300 +C 2.499900 3.700400 0.851100 +O 2.596400 4.311100 1.906900 +N 3.392000 3.745800 -0.224200 +C 4.632100 4.496100 -0.180200 +C 5.801300 3.623400 0.316400 +C 7.134400 4.329700 0.239200 +O 7.383700 4.796800 -1.019600 +O 7.919300 4.476800 1.152100 +C 3.032300 2.803700 -1.184500 +C 1.839400 2.191100 -0.739500 +C 1.237600 1.181800 -1.484000 +C 1.847300 0.804300 -2.692100 +C 3.023000 1.421400 -3.135300 +C 3.636600 2.434900 -2.381300 +N -1.387900 4.293900 1.386800 +C -1.311900 5.730000 4.736100 +N -1.479900 6.342200 5.716600 +H -1.715100 2.260300 -0.599800 +H -0.416600 3.356600 -1.103500 +H -2.010000 3.467600 -1.847600 +H -3.337700 5.190500 -1.189100 +H -4.158800 6.867200 0.480000 +H -3.170300 6.853700 2.791700 +H 0.490800 3.537800 3.982400 +H -0.195000 1.670200 0.838700 +H 0.861400 1.850300 2.222500 +H 4.476000 5.338100 0.496800 +H 4.841100 4.889500 -1.177500 +H 5.864500 2.721300 -0.302300 +H 5.637300 3.323000 1.351900 +H 8.258600 5.229800 -0.982600 +H 0.329300 0.689300 -1.151000 +H 1.396400 0.016000 -3.287700 +H 3.473500 1.109600 -4.073000 +H 4.553200 2.908000 -2.721200 diff --git a/tests/data/nve_energy_conservation/water_box_n500_eq.pdb b/tests/data/nve_energy_conservation/water_box_n500_eq.pdb new file mode 100644 index 00000000..c6423363 --- /dev/null +++ b/tests/data/nve_energy_conservation/water_box_n500_eq.pdb @@ -0,0 +1,1507 @@ +REMARK 1 CREATED WITH OPENMM 8.2, 2025-06-18 +CRYST1 24.772 24.772 24.772 90.00 90.00 90.00 P 1 1 +HETATM 1 O HOH A 1 -39.002 -29.943 -29.061 1.00 0.00 O +HETATM 2 H1 HOH A 1 -38.464 -29.279 -28.631 1.00 0.00 H +HETATM 3 H2 HOH A 1 -39.894 -29.758 -28.767 1.00 0.00 H +HETATM 4 O HOH A 2 -9.797 -10.749 -17.461 1.00 0.00 O +HETATM 5 H1 HOH A 2 -9.932 -11.694 -17.398 1.00 0.00 H +HETATM 6 H2 HOH A 2 -9.367 -10.623 -18.307 1.00 0.00 H +HETATM 7 O HOH A 3 19.938 -0.120 37.005 1.00 0.00 O +HETATM 8 H1 HOH A 3 19.294 -0.636 36.520 1.00 0.00 H +HETATM 9 H2 HOH A 3 20.553 0.185 36.338 1.00 0.00 H +HETATM 10 O HOH A 4 -11.451 45.486 3.501 1.00 0.00 O +HETATM 11 H1 HOH A 4 -11.272 46.414 3.351 1.00 0.00 H +HETATM 12 H2 HOH A 4 -11.857 45.456 4.367 1.00 0.00 H +HETATM 13 O HOH A 5 -30.253 -22.246 6.222 1.00 0.00 O +HETATM 14 H1 HOH A 5 -30.203 -23.011 6.796 1.00 0.00 H +HETATM 15 H2 HOH A 5 -30.620 -21.556 6.774 1.00 0.00 H +HETATM 16 O HOH A 6 -56.711 26.676 11.368 1.00 0.00 O +HETATM 17 H1 HOH A 6 -56.492 25.771 11.146 1.00 0.00 H +HETATM 18 H2 HOH A 6 -57.652 26.661 11.539 1.00 0.00 H +HETATM 19 O HOH A 7 61.760 32.041 -32.143 1.00 0.00 O +HETATM 20 H1 HOH A 7 61.699 32.094 -33.097 1.00 0.00 H +HETATM 21 H2 HOH A 7 62.693 31.919 -31.968 1.00 0.00 H +HETATM 22 O HOH A 8 -35.981 -13.569 -4.722 1.00 0.00 O +HETATM 23 H1 HOH A 8 -36.601 -12.847 -4.621 1.00 0.00 H +HETATM 24 H2 HOH A 8 -35.255 -13.346 -4.139 1.00 0.00 H +HETATM 25 O HOH A 9 23.147 -0.780 -10.856 1.00 0.00 O +HETATM 26 H1 HOH A 9 22.200 -0.915 -10.824 1.00 0.00 H +HETATM 27 H2 HOH A 9 23.309 -0.415 -11.726 1.00 0.00 H +HETATM 28 O HOH A 10 -22.444 0.524 50.795 1.00 0.00 O +HETATM 29 H1 HOH A 10 -23.160 -0.066 51.033 1.00 0.00 H +HETATM 30 H2 HOH A 10 -21.812 -0.036 50.346 1.00 0.00 H +HETATM 31 O HOH A 11 -5.375 21.989 -33.935 1.00 0.00 O +HETATM 32 H1 HOH A 11 -5.193 22.217 -33.024 1.00 0.00 H +HETATM 33 H2 HOH A 11 -5.365 21.032 -33.950 1.00 0.00 H +HETATM 34 O HOH A 12 7.680 -51.817 -21.181 1.00 0.00 O +HETATM 35 H1 HOH A 12 7.721 -51.449 -22.064 1.00 0.00 H +HETATM 36 H2 HOH A 12 6.983 -52.472 -21.226 1.00 0.00 H +HETATM 37 O HOH A 13 21.429 25.829 9.609 1.00 0.00 O +HETATM 38 H1 HOH A 13 22.182 25.559 10.135 1.00 0.00 H +HETATM 39 H2 HOH A 13 21.260 26.732 9.879 1.00 0.00 H +HETATM 40 O HOH A 14 -57.117 26.363 21.826 1.00 0.00 O +HETATM 41 H1 HOH A 14 -57.089 25.452 21.533 1.00 0.00 H +HETATM 42 H2 HOH A 14 -57.441 26.849 21.068 1.00 0.00 H +HETATM 43 O HOH A 15 30.982 33.320 -47.965 1.00 0.00 O +HETATM 44 H1 HOH A 15 30.289 32.774 -47.594 1.00 0.00 H +HETATM 45 H2 HOH A 15 31.205 33.934 -47.266 1.00 0.00 H +HETATM 46 O HOH A 16 1.665 16.351 -29.921 1.00 0.00 O +HETATM 47 H1 HOH A 16 0.831 16.478 -30.374 1.00 0.00 H +HETATM 48 H2 HOH A 16 2.283 16.906 -30.397 1.00 0.00 H +HETATM 49 O HOH A 17 -21.161 -6.534 -66.178 1.00 0.00 O +HETATM 50 H1 HOH A 17 -20.774 -6.026 -65.465 1.00 0.00 H +HETATM 51 H2 HOH A 17 -21.103 -7.443 -65.885 1.00 0.00 H +HETATM 52 O HOH A 18 16.276 -16.332 -4.758 1.00 0.00 O +HETATM 53 H1 HOH A 18 16.057 -15.409 -4.888 1.00 0.00 H +HETATM 54 H2 HOH A 18 16.260 -16.451 -3.808 1.00 0.00 H +HETATM 55 O HOH A 19 31.496 0.317 -35.009 1.00 0.00 O +HETATM 56 H1 HOH A 19 30.787 0.759 -35.476 1.00 0.00 H +HETATM 57 H2 HOH A 19 31.390 -0.608 -35.233 1.00 0.00 H +HETATM 58 O HOH A 20 12.168 -17.365 -38.008 1.00 0.00 O +HETATM 59 H1 HOH A 20 12.940 -17.163 -37.480 1.00 0.00 H +HETATM 60 H2 HOH A 20 12.349 -16.969 -38.860 1.00 0.00 H +HETATM 61 O HOH A 21 10.194 75.128 -61.453 1.00 0.00 O +HETATM 62 H1 HOH A 21 10.248 74.729 -62.322 1.00 0.00 H +HETATM 63 H2 HOH A 21 10.814 74.629 -60.921 1.00 0.00 H +HETATM 64 O HOH A 22 -18.067 -16.454 -27.142 1.00 0.00 O +HETATM 65 H1 HOH A 22 -18.690 -16.931 -26.594 1.00 0.00 H +HETATM 66 H2 HOH A 22 -17.921 -17.027 -27.895 1.00 0.00 H +HETATM 67 O HOH A 23 -53.084 -61.598 14.243 1.00 0.00 O +HETATM 68 H1 HOH A 23 -53.358 -61.063 14.987 1.00 0.00 H +HETATM 69 H2 HOH A 23 -52.247 -61.222 13.971 1.00 0.00 H +HETATM 70 O HOH A 24 0.186 -28.574 -11.216 1.00 0.00 O +HETATM 71 H1 HOH A 24 -0.093 -27.660 -11.268 1.00 0.00 H +HETATM 72 H2 HOH A 24 0.751 -28.610 -10.445 1.00 0.00 H +HETATM 73 O HOH A 25 42.900 -10.746 -26.132 1.00 0.00 O +HETATM 74 H1 HOH A 25 43.023 -10.082 -25.454 1.00 0.00 H +HETATM 75 H2 HOH A 25 42.154 -11.263 -25.828 1.00 0.00 H +HETATM 76 O HOH A 26 -4.656 -35.344 26.723 1.00 0.00 O +HETATM 77 H1 HOH A 26 -5.091 -34.526 26.484 1.00 0.00 H +HETATM 78 H2 HOH A 26 -5.321 -36.018 26.587 1.00 0.00 H +HETATM 79 O HOH A 27 51.984 -43.673 -33.076 1.00 0.00 O +HETATM 80 H1 HOH A 27 51.676 -44.578 -33.123 1.00 0.00 H +HETATM 81 H2 HOH A 27 52.865 -43.700 -33.450 1.00 0.00 H +HETATM 82 O HOH A 28 14.442 15.944 -27.564 1.00 0.00 O +HETATM 83 H1 HOH A 28 14.940 15.700 -26.784 1.00 0.00 H +HETATM 84 H2 HOH A 28 13.680 16.414 -27.224 1.00 0.00 H +HETATM 85 O HOH A 29 15.917 -38.283 16.971 1.00 0.00 O +HETATM 86 H1 HOH A 29 15.119 -38.797 16.848 1.00 0.00 H +HETATM 87 H2 HOH A 29 16.600 -38.934 17.130 1.00 0.00 H +HETATM 88 O HOH A 30 6.222 2.365 41.702 1.00 0.00 O +HETATM 89 H1 HOH A 30 5.493 2.388 41.082 1.00 0.00 H +HETATM 90 H2 HOH A 30 6.999 2.255 41.154 1.00 0.00 H +HETATM 91 O HOH A 31 50.915 19.336 -14.742 1.00 0.00 O +HETATM 92 H1 HOH A 31 51.518 18.815 -15.272 1.00 0.00 H +HETATM 93 H2 HOH A 31 50.712 18.779 -13.991 1.00 0.00 H +HETATM 94 O HOH A 32 10.379 -3.725 14.009 1.00 0.00 O +HETATM 95 H1 HOH A 32 9.776 -3.047 14.312 1.00 0.00 H +HETATM 96 H2 HOH A 32 10.269 -3.737 13.058 1.00 0.00 H +HETATM 97 O HOH A 33 44.108 -38.207 -2.668 1.00 0.00 O +HETATM 98 H1 HOH A 33 44.686 -37.550 -3.055 1.00 0.00 H +HETATM 99 H2 HOH A 33 44.235 -38.113 -1.724 1.00 0.00 H +HETATM 100 O HOH A 34 54.756 -47.789 37.766 1.00 0.00 O +HETATM 101 H1 HOH A 34 55.235 -46.999 37.517 1.00 0.00 H +HETATM 102 H2 HOH A 34 53.918 -47.716 37.308 1.00 0.00 H +HETATM 103 O HOH A 35 19.007 -13.483 -11.800 1.00 0.00 O +HETATM 104 H1 HOH A 35 19.683 -13.123 -11.226 1.00 0.00 H +HETATM 105 H2 HOH A 35 18.565 -14.143 -11.266 1.00 0.00 H +HETATM 106 O HOH A 36 -33.609 -6.623 -0.385 1.00 0.00 O +HETATM 107 H1 HOH A 36 -33.508 -5.726 -0.069 1.00 0.00 H +HETATM 108 H2 HOH A 36 -33.683 -6.536 -1.336 1.00 0.00 H +HETATM 109 O HOH A 37 12.076 -17.255 29.436 1.00 0.00 O +HETATM 110 H1 HOH A 37 12.423 -17.104 28.556 1.00 0.00 H +HETATM 111 H2 HOH A 37 11.179 -16.921 29.401 1.00 0.00 H +HETATM 112 O HOH A 38 8.335 -21.643 11.169 1.00 0.00 O +HETATM 113 H1 HOH A 38 8.993 -21.302 10.564 1.00 0.00 H +HETATM 114 H2 HOH A 38 8.841 -22.100 11.841 1.00 0.00 H +HETATM 115 O HOH A 39 -26.730 15.435 -44.891 1.00 0.00 O +HETATM 116 H1 HOH A 39 -27.441 14.795 -44.919 1.00 0.00 H +HETATM 117 H2 HOH A 39 -26.969 16.089 -45.548 1.00 0.00 H +HETATM 118 O HOH A 40 -2.603 -32.136 -17.320 1.00 0.00 O +HETATM 119 H1 HOH A 40 -3.238 -32.026 -18.028 1.00 0.00 H +HETATM 120 H2 HOH A 40 -2.867 -32.947 -16.886 1.00 0.00 H +HETATM 121 O HOH A 41 -65.327 13.839 -41.661 1.00 0.00 O +HETATM 122 H1 HOH A 41 -65.527 13.187 -40.989 1.00 0.00 H +HETATM 123 H2 HOH A 41 -65.130 14.637 -41.169 1.00 0.00 H +HETATM 124 O HOH A 42 -26.801 14.881 -24.259 1.00 0.00 O +HETATM 125 H1 HOH A 42 -27.489 14.719 -23.613 1.00 0.00 H +HETATM 126 H2 HOH A 42 -26.979 15.764 -24.583 1.00 0.00 H +HETATM 127 O HOH A 43 6.208 57.609 -7.096 1.00 0.00 O +HETATM 128 H1 HOH A 43 6.376 57.335 -6.194 1.00 0.00 H +HETATM 129 H2 HOH A 43 6.470 56.858 -7.628 1.00 0.00 H +HETATM 130 O HOH A 44 -9.506 5.833 11.362 1.00 0.00 O +HETATM 131 H1 HOH A 44 -9.672 5.816 12.305 1.00 0.00 H +HETATM 132 H2 HOH A 44 -8.675 6.300 11.273 1.00 0.00 H +HETATM 133 O HOH A 45 -13.782 -1.636 -23.859 1.00 0.00 O +HETATM 134 H1 HOH A 45 -13.505 -2.520 -23.617 1.00 0.00 H +HETATM 135 H2 HOH A 45 -14.738 -1.682 -23.881 1.00 0.00 H +HETATM 136 O HOH A 46 -45.282 14.343 18.783 1.00 0.00 O +HETATM 137 H1 HOH A 46 -44.565 13.716 18.686 1.00 0.00 H +HETATM 138 H2 HOH A 46 -45.018 14.898 19.517 1.00 0.00 H +HETATM 139 O HOH A 47 -9.158 10.552 38.371 1.00 0.00 O +HETATM 140 H1 HOH A 47 -8.889 11.471 38.356 1.00 0.00 H +HETATM 141 H2 HOH A 47 -8.360 10.072 38.593 1.00 0.00 H +HETATM 142 O HOH A 48 -22.060 20.892 -71.548 1.00 0.00 O +HETATM 143 H1 HOH A 48 -22.855 20.751 -71.033 1.00 0.00 H +HETATM 144 H2 HOH A 48 -22.318 21.526 -72.217 1.00 0.00 H +HETATM 145 O HOH A 49 -35.612 2.311 5.778 1.00 0.00 O +HETATM 146 H1 HOH A 49 -36.451 2.375 5.321 1.00 0.00 H +HETATM 147 H2 HOH A 49 -35.057 2.966 5.354 1.00 0.00 H +HETATM 148 O HOH A 50 15.809 -29.780 27.802 1.00 0.00 O +HETATM 149 H1 HOH A 50 16.190 -29.329 27.049 1.00 0.00 H +HETATM 150 H2 HOH A 50 15.001 -29.301 27.985 1.00 0.00 H +HETATM 151 O HOH A 51 41.471 23.381 -53.062 1.00 0.00 O +HETATM 152 H1 HOH A 51 42.302 22.915 -53.160 1.00 0.00 H +HETATM 153 H2 HOH A 51 40.965 23.136 -53.837 1.00 0.00 H +HETATM 154 O HOH A 52 13.166 36.728 -36.374 1.00 0.00 O +HETATM 155 H1 HOH A 52 14.113 36.605 -36.313 1.00 0.00 H +HETATM 156 H2 HOH A 52 12.871 36.031 -36.960 1.00 0.00 H +HETATM 157 O HOH A 53 16.142 -31.205 19.048 1.00 0.00 O +HETATM 158 H1 HOH A 53 15.938 -30.471 18.469 1.00 0.00 H +HETATM 159 H2 HOH A 53 15.944 -30.880 19.926 1.00 0.00 H +HETATM 160 O HOH A 54 -23.134 -30.314 -43.138 1.00 0.00 O +HETATM 161 H1 HOH A 54 -22.444 -30.245 -42.478 1.00 0.00 H +HETATM 162 H2 HOH A 54 -23.445 -31.217 -43.067 1.00 0.00 H +HETATM 163 O HOH A 55 -24.772 -21.987 3.382 1.00 0.00 O +HETATM 164 H1 HOH A 55 -24.690 -21.215 3.942 1.00 0.00 H +HETATM 165 H2 HOH A 55 -25.689 -21.990 3.109 1.00 0.00 H +HETATM 166 O HOH A 56 -16.225 6.038 6.741 1.00 0.00 O +HETATM 167 H1 HOH A 56 -16.963 6.226 6.162 1.00 0.00 H +HETATM 168 H2 HOH A 56 -16.627 5.698 7.540 1.00 0.00 H +HETATM 169 O HOH A 57 -20.100 -25.744 61.075 1.00 0.00 O +HETATM 170 H1 HOH A 57 -20.813 -26.379 61.015 1.00 0.00 H +HETATM 171 H2 HOH A 57 -20.537 -24.907 61.233 1.00 0.00 H +HETATM 172 O HOH A 58 63.186 33.919 26.021 1.00 0.00 O +HETATM 173 H1 HOH A 58 63.190 34.640 25.392 1.00 0.00 H +HETATM 174 H2 HOH A 58 62.459 33.362 25.743 1.00 0.00 H +HETATM 175 O HOH A 59 -20.757 22.573 -2.437 1.00 0.00 O +HETATM 176 H1 HOH A 59 -21.619 22.736 -2.052 1.00 0.00 H +HETATM 177 H2 HOH A 59 -20.875 22.743 -3.371 1.00 0.00 H +HETATM 178 O HOH A 60 21.574 2.906 -21.449 1.00 0.00 O +HETATM 179 H1 HOH A 60 21.726 2.342 -20.692 1.00 0.00 H +HETATM 180 H2 HOH A 60 20.644 3.128 -21.401 1.00 0.00 H +HETATM 181 O HOH A 61 32.603 34.619 6.168 1.00 0.00 O +HETATM 182 H1 HOH A 61 32.252 35.261 5.551 1.00 0.00 H +HETATM 183 H2 HOH A 61 32.585 35.065 7.014 1.00 0.00 H +HETATM 184 O HOH A 62 59.360 -25.069 -8.363 1.00 0.00 O +HETATM 185 H1 HOH A 62 59.971 -24.917 -7.642 1.00 0.00 H +HETATM 186 H2 HOH A 62 59.371 -24.253 -8.863 1.00 0.00 H +HETATM 187 O HOH A 63 -12.127 -50.141 -12.135 1.00 0.00 O +HETATM 188 H1 HOH A 63 -12.716 -50.563 -12.760 1.00 0.00 H +HETATM 189 H2 HOH A 63 -11.553 -50.846 -11.834 1.00 0.00 H +HETATM 190 O HOH A 64 -8.739 -4.710 -7.946 1.00 0.00 O +HETATM 191 H1 HOH A 64 -9.364 -5.350 -8.287 1.00 0.00 H +HETATM 192 H2 HOH A 64 -8.982 -3.887 -8.370 1.00 0.00 H +HETATM 193 O HOH A 65 18.799 -5.578 19.119 1.00 0.00 O +HETATM 194 H1 HOH A 65 17.905 -5.920 19.082 1.00 0.00 H +HETATM 195 H2 HOH A 65 19.352 -6.358 19.161 1.00 0.00 H +HETATM 196 O HOH A 66 -32.229 87.900 17.029 1.00 0.00 O +HETATM 197 H1 HOH A 66 -32.703 87.074 16.930 1.00 0.00 H +HETATM 198 H2 HOH A 66 -32.306 88.111 17.959 1.00 0.00 H +HETATM 199 O HOH A 67 -7.350 -57.165 -44.135 1.00 0.00 O +HETATM 200 H1 HOH A 67 -7.083 -57.617 -43.334 1.00 0.00 H +HETATM 201 H2 HOH A 67 -7.854 -56.411 -43.829 1.00 0.00 H +HETATM 202 O HOH A 68 -10.778 -8.165 6.015 1.00 0.00 O +HETATM 203 H1 HOH A 68 -10.491 -9.075 5.939 1.00 0.00 H +HETATM 204 H2 HOH A 68 -10.333 -7.837 6.796 1.00 0.00 H +HETATM 205 O HOH A 69 13.326 63.061 -14.925 1.00 0.00 O +HETATM 206 H1 HOH A 69 12.627 63.197 -15.565 1.00 0.00 H +HETATM 207 H2 HOH A 69 12.972 63.407 -14.106 1.00 0.00 H +HETATM 208 O HOH A 70 18.319 -34.362 38.481 1.00 0.00 O +HETATM 209 H1 HOH A 70 17.635 -34.955 38.171 1.00 0.00 H +HETATM 210 H2 HOH A 70 17.872 -33.525 38.606 1.00 0.00 H +HETATM 211 O HOH A 71 -39.472 23.201 30.610 1.00 0.00 O +HETATM 212 H1 HOH A 71 -40.017 23.970 30.442 1.00 0.00 H +HETATM 213 H2 HOH A 71 -39.881 22.778 31.364 1.00 0.00 H +HETATM 214 O HOH A 72 8.563 11.789 9.492 1.00 0.00 O +HETATM 215 H1 HOH A 72 9.405 11.396 9.724 1.00 0.00 H +HETATM 216 H2 HOH A 72 7.911 11.205 9.880 1.00 0.00 H +HETATM 217 O HOH A 73 -1.297 28.032 34.241 1.00 0.00 O +HETATM 218 H1 HOH A 73 -1.756 28.820 33.950 1.00 0.00 H +HETATM 219 H2 HOH A 73 -0.770 28.323 34.986 1.00 0.00 H +HETATM 220 O HOH A 74 0.861 -32.280 -13.127 1.00 0.00 O +HETATM 221 H1 HOH A 74 0.057 -32.218 -12.610 1.00 0.00 H +HETATM 222 H2 HOH A 74 0.686 -32.975 -13.761 1.00 0.00 H +HETATM 223 O HOH A 75 12.112 -59.521 -16.989 1.00 0.00 O +HETATM 224 H1 HOH A 75 12.950 -59.085 -17.143 1.00 0.00 H +HETATM 225 H2 HOH A 75 11.917 -59.964 -17.815 1.00 0.00 H +HETATM 226 O HOH A 76 -14.533 -8.585 -15.348 1.00 0.00 O +HETATM 227 H1 HOH A 76 -14.877 -8.006 -16.028 1.00 0.00 H +HETATM 228 H2 HOH A 76 -13.780 -9.013 -15.756 1.00 0.00 H +HETATM 229 O HOH A 77 16.185 -23.772 -5.339 1.00 0.00 O +HETATM 230 H1 HOH A 77 15.231 -23.845 -5.288 1.00 0.00 H +HETATM 231 H2 HOH A 77 16.454 -24.515 -5.879 1.00 0.00 H +HETATM 232 O HOH A 78 30.393 11.139 -12.612 1.00 0.00 O +HETATM 233 H1 HOH A 78 31.254 11.533 -12.751 1.00 0.00 H +HETATM 234 H2 HOH A 78 29.846 11.862 -12.305 1.00 0.00 H +HETATM 235 O HOH A 79 -8.252 -41.871 54.319 1.00 0.00 O +HETATM 236 H1 HOH A 79 -8.671 -41.018 54.214 1.00 0.00 H +HETATM 237 H2 HOH A 79 -8.142 -41.970 55.265 1.00 0.00 H +HETATM 238 O HOH A 80 -51.907 -39.359 38.469 1.00 0.00 O +HETATM 239 H1 HOH A 80 -52.472 -38.591 38.558 1.00 0.00 H +HETATM 240 H2 HOH A 80 -52.136 -39.913 39.215 1.00 0.00 H +HETATM 241 O HOH A 81 -4.093 6.423 64.188 1.00 0.00 O +HETATM 242 H1 HOH A 81 -3.707 7.284 64.349 1.00 0.00 H +HETATM 243 H2 HOH A 81 -4.498 6.181 65.021 1.00 0.00 H +HETATM 244 O HOH A 82 22.028 -32.505 -52.824 1.00 0.00 O +HETATM 245 H1 HOH A 82 22.554 -33.303 -52.874 1.00 0.00 H +HETATM 246 H2 HOH A 82 21.613 -32.438 -53.684 1.00 0.00 H +HETATM 247 O HOH A 83 60.653 24.253 -26.729 1.00 0.00 O +HETATM 248 H1 HOH A 83 60.807 23.914 -25.847 1.00 0.00 H +HETATM 249 H2 HOH A 83 59.988 24.932 -26.613 1.00 0.00 H +HETATM 250 O HOH A 84 -9.460 60.677 -14.558 1.00 0.00 O +HETATM 251 H1 HOH A 84 -10.193 61.265 -14.377 1.00 0.00 H +HETATM 252 H2 HOH A 84 -9.851 59.804 -14.577 1.00 0.00 H +HETATM 253 O HOH A 85 -30.404 -31.938 -15.470 1.00 0.00 O +HETATM 254 H1 HOH A 85 -30.626 -31.645 -14.586 1.00 0.00 H +HETATM 255 H2 HOH A 85 -31.183 -32.405 -15.771 1.00 0.00 H +HETATM 256 O HOH A 86 -30.378 33.237 57.122 1.00 0.00 O +HETATM 257 H1 HOH A 86 -31.333 33.214 57.051 1.00 0.00 H +HETATM 258 H2 HOH A 86 -30.080 32.502 56.587 1.00 0.00 H +HETATM 259 O HOH A 87 44.843 -29.416 33.439 1.00 0.00 O +HETATM 260 H1 HOH A 87 44.530 -30.285 33.189 1.00 0.00 H +HETATM 261 H2 HOH A 87 45.753 -29.555 33.703 1.00 0.00 H +HETATM 262 O HOH A 88 13.091 47.567 -56.112 1.00 0.00 O +HETATM 263 H1 HOH A 88 13.542 48.297 -56.536 1.00 0.00 H +HETATM 264 H2 HOH A 88 12.255 47.936 -55.826 1.00 0.00 H +HETATM 265 O HOH A 89 21.652 -5.258 18.775 1.00 0.00 O +HETATM 266 H1 HOH A 89 20.733 -5.515 18.851 1.00 0.00 H +HETATM 267 H2 HOH A 89 21.666 -4.628 18.054 1.00 0.00 H +HETATM 268 O HOH A 90 -78.874 -13.810 24.632 1.00 0.00 O +HETATM 269 H1 HOH A 90 -79.160 -13.862 25.544 1.00 0.00 H +HETATM 270 H2 HOH A 90 -78.118 -13.223 24.650 1.00 0.00 H +HETATM 271 O HOH A 91 45.682 37.600 60.621 1.00 0.00 O +HETATM 272 H1 HOH A 91 45.890 38.375 61.143 1.00 0.00 H +HETATM 273 H2 HOH A 91 44.841 37.298 60.963 1.00 0.00 H +HETATM 274 O HOH A 92 -36.037 -50.931 -20.689 1.00 0.00 O +HETATM 275 H1 HOH A 92 -36.753 -50.390 -21.021 1.00 0.00 H +HETATM 276 H2 HOH A 92 -35.293 -50.331 -20.625 1.00 0.00 H +HETATM 277 O HOH A 93 37.157 -4.844 -1.422 1.00 0.00 O +HETATM 278 H1 HOH A 93 37.948 -4.344 -1.624 1.00 0.00 H +HETATM 279 H2 HOH A 93 36.870 -4.505 -0.574 1.00 0.00 H +HETATM 280 O HOH A 94 9.755 -9.055 46.082 1.00 0.00 O +HETATM 281 H1 HOH A 94 9.035 -8.898 45.470 1.00 0.00 H +HETATM 282 H2 HOH A 94 10.541 -9.044 45.536 1.00 0.00 H +HETATM 283 O HOH A 95 -22.624 -10.697 59.235 1.00 0.00 O +HETATM 284 H1 HOH A 95 -23.074 -10.956 60.039 1.00 0.00 H +HETATM 285 H2 HOH A 95 -22.740 -11.441 58.645 1.00 0.00 H +HETATM 286 O HOH A 96 -17.826 -26.082 -52.492 1.00 0.00 O +HETATM 287 H1 HOH A 96 -18.123 -26.798 -51.931 1.00 0.00 H +HETATM 288 H2 HOH A 96 -17.038 -26.421 -52.917 1.00 0.00 H +HETATM 289 O HOH A 97 3.614 37.481 -11.436 1.00 0.00 O +HETATM 290 H1 HOH A 97 2.900 38.028 -11.764 1.00 0.00 H +HETATM 291 H2 HOH A 97 4.219 38.099 -11.024 1.00 0.00 H +HETATM 292 O HOH A 98 -11.156 -22.211 -26.038 1.00 0.00 O +HETATM 293 H1 HOH A 98 -11.847 -21.892 -25.458 1.00 0.00 H +HETATM 294 H2 HOH A 98 -10.569 -21.463 -26.145 1.00 0.00 H +HETATM 295 O HOH A 99 -9.869 32.058 -31.991 1.00 0.00 O +HETATM 296 H1 HOH A 99 -9.323 32.110 -31.206 1.00 0.00 H +HETATM 297 H2 HOH A 99 -9.354 31.540 -32.608 1.00 0.00 H +HETATM 298 O HOH A 100 20.146 11.259 -6.383 1.00 0.00 O +HETATM 299 H1 HOH A 100 19.891 12.103 -6.010 1.00 0.00 H +HETATM 300 H2 HOH A 100 21.103 11.290 -6.413 1.00 0.00 H +HETATM 301 O HOH A 101 41.225 28.695 -30.825 1.00 0.00 O +HETATM 302 H1 HOH A 101 40.768 29.118 -30.098 1.00 0.00 H +HETATM 303 H2 HOH A 101 40.900 27.794 -30.820 1.00 0.00 H +HETATM 304 O HOH A 102 -21.642 4.672 57.845 1.00 0.00 O +HETATM 305 H1 HOH A 102 -21.085 4.834 58.606 1.00 0.00 H +HETATM 306 H2 HOH A 102 -22.279 5.386 57.858 1.00 0.00 H +HETATM 307 O HOH A 103 32.348 -33.564 29.391 1.00 0.00 O +HETATM 308 H1 HOH A 103 32.827 -34.370 29.584 1.00 0.00 H +HETATM 309 H2 HOH A 103 31.786 -33.791 28.649 1.00 0.00 H +HETATM 310 O HOH A 104 -5.272 13.859 -54.996 1.00 0.00 O +HETATM 311 H1 HOH A 104 -4.576 13.796 -54.342 1.00 0.00 H +HETATM 312 H2 HOH A 104 -6.066 14.024 -54.486 1.00 0.00 H +HETATM 313 O HOH A 105 -29.367 -6.724 5.595 1.00 0.00 O +HETATM 314 H1 HOH A 105 -30.198 -6.846 5.136 1.00 0.00 H +HETATM 315 H2 HOH A 105 -29.452 -5.872 6.023 1.00 0.00 H +HETATM 316 O HOH A 106 -33.857 -30.251 -18.720 1.00 0.00 O +HETATM 317 H1 HOH A 106 -33.989 -30.473 -17.798 1.00 0.00 H +HETATM 318 H2 HOH A 106 -34.733 -30.044 -19.045 1.00 0.00 H +HETATM 319 O HOH A 107 27.868 -12.593 5.833 1.00 0.00 O +HETATM 320 H1 HOH A 107 28.666 -12.077 5.719 1.00 0.00 H +HETATM 321 H2 HOH A 107 28.135 -13.493 5.647 1.00 0.00 H +HETATM 322 O HOH A 108 -35.720 25.485 41.996 1.00 0.00 O +HETATM 323 H1 HOH A 108 -36.049 26.142 42.610 1.00 0.00 H +HETATM 324 H2 HOH A 108 -36.003 25.797 41.136 1.00 0.00 H +HETATM 325 O HOH A 109 28.133 75.597 41.421 1.00 0.00 O +HETATM 326 H1 HOH A 109 28.750 74.976 41.806 1.00 0.00 H +HETATM 327 H2 HOH A 109 27.316 75.452 41.898 1.00 0.00 H +HETATM 328 O HOH A 110 -44.897 61.413 -24.131 1.00 0.00 O +HETATM 329 H1 HOH A 110 -45.555 61.193 -24.791 1.00 0.00 H +HETATM 330 H2 HOH A 110 -45.392 61.492 -23.316 1.00 0.00 H +HETATM 331 O HOH A 111 -13.151 -24.023 -16.333 1.00 0.00 O +HETATM 332 H1 HOH A 111 -13.263 -24.837 -16.823 1.00 0.00 H +HETATM 333 H2 HOH A 111 -12.207 -23.869 -16.336 1.00 0.00 H +HETATM 334 O HOH A 112 -14.490 30.343 -62.468 1.00 0.00 O +HETATM 335 H1 HOH A 112 -14.546 29.974 -63.350 1.00 0.00 H +HETATM 336 H2 HOH A 112 -13.713 30.902 -62.491 1.00 0.00 H +HETATM 337 O HOH A 113 -16.737 -36.611 -44.151 1.00 0.00 O +HETATM 338 H1 HOH A 113 -16.367 -36.491 -43.277 1.00 0.00 H +HETATM 339 H2 HOH A 113 -16.114 -37.183 -44.599 1.00 0.00 H +HETATM 340 O HOH A 114 -59.608 -20.028 7.835 1.00 0.00 O +HETATM 341 H1 HOH A 114 -60.277 -20.053 8.520 1.00 0.00 H +HETATM 342 H2 HOH A 114 -60.067 -20.304 7.042 1.00 0.00 H +HETATM 343 O HOH A 115 -59.714 -2.400 -60.926 1.00 0.00 O +HETATM 344 H1 HOH A 115 -58.893 -2.537 -60.453 1.00 0.00 H +HETATM 345 H2 HOH A 115 -60.224 -3.192 -60.757 1.00 0.00 H +HETATM 346 O HOH A 116 -33.770 49.165 -16.481 1.00 0.00 O +HETATM 347 H1 HOH A 116 -32.983 48.628 -16.568 1.00 0.00 H +HETATM 348 H2 HOH A 116 -34.286 48.727 -15.804 1.00 0.00 H +HETATM 349 O HOH A 117 46.134 45.474 38.625 1.00 0.00 O +HETATM 350 H1 HOH A 117 45.523 44.794 38.911 1.00 0.00 H +HETATM 351 H2 HOH A 117 45.805 45.748 37.769 1.00 0.00 H +HETATM 352 O HOH A 118 8.208 26.095 1.636 1.00 0.00 O +HETATM 353 H1 HOH A 118 8.168 25.141 1.705 1.00 0.00 H +HETATM 354 H2 HOH A 118 7.450 26.403 2.133 1.00 0.00 H +HETATM 355 O HOH A 119 -35.695 -37.871 -26.134 1.00 0.00 O +HETATM 356 H1 HOH A 119 -36.464 -37.801 -26.700 1.00 0.00 H +HETATM 357 H2 HOH A 119 -36.031 -37.711 -25.252 1.00 0.00 H +HETATM 358 O HOH A 120 51.401 -22.241 -17.664 1.00 0.00 O +HETATM 359 H1 HOH A 120 50.929 -21.651 -18.251 1.00 0.00 H +HETATM 360 H2 HOH A 120 51.821 -21.663 -17.028 1.00 0.00 H +HETATM 361 O HOH A 121 12.003 -31.992 -27.272 1.00 0.00 O +HETATM 362 H1 HOH A 121 12.193 -31.271 -26.671 1.00 0.00 H +HETATM 363 H2 HOH A 121 11.732 -31.562 -28.084 1.00 0.00 H +HETATM 364 O HOH A 122 10.018 35.946 -69.519 1.00 0.00 O +HETATM 365 H1 HOH A 122 10.118 35.817 -68.576 1.00 0.00 H +HETATM 366 H2 HOH A 122 10.030 35.061 -69.885 1.00 0.00 H +HETATM 367 O HOH A 123 -31.848 -16.173 -27.030 1.00 0.00 O +HETATM 368 H1 HOH A 123 -31.214 -16.778 -27.416 1.00 0.00 H +HETATM 369 H2 HOH A 123 -31.374 -15.345 -26.956 1.00 0.00 H +HETATM 370 O HOH A 124 -4.645 1.957 48.457 1.00 0.00 O +HETATM 371 H1 HOH A 124 -3.936 2.528 48.753 1.00 0.00 H +HETATM 372 H2 HOH A 124 -5.438 2.349 48.824 1.00 0.00 H +HETATM 373 O HOH A 125 -25.667 -11.500 -10.507 1.00 0.00 O +HETATM 374 H1 HOH A 125 -25.464 -10.855 -9.830 1.00 0.00 H +HETATM 375 H2 HOH A 125 -25.520 -12.346 -10.083 1.00 0.00 H +HETATM 376 O HOH A 126 25.234 9.669 6.383 1.00 0.00 O +HETATM 377 H1 HOH A 126 24.994 9.990 5.514 1.00 0.00 H +HETATM 378 H2 HOH A 126 24.664 10.150 6.982 1.00 0.00 H +HETATM 379 O HOH A 127 1.264 -24.505 -34.904 1.00 0.00 O +HETATM 380 H1 HOH A 127 1.242 -24.593 -33.951 1.00 0.00 H +HETATM 381 H2 HOH A 127 0.379 -24.226 -35.139 1.00 0.00 H +HETATM 382 O HOH A 128 8.697 -2.580 -6.545 1.00 0.00 O +HETATM 383 H1 HOH A 128 9.076 -1.833 -7.008 1.00 0.00 H +HETATM 384 H2 HOH A 128 8.834 -2.384 -5.619 1.00 0.00 H +HETATM 385 O HOH A 129 49.547 -13.697 15.719 1.00 0.00 O +HETATM 386 H1 HOH A 129 50.480 -13.498 15.648 1.00 0.00 H +HETATM 387 H2 HOH A 129 49.517 -14.572 16.107 1.00 0.00 H +HETATM 388 O HOH A 130 55.045 3.522 -30.049 1.00 0.00 O +HETATM 389 H1 HOH A 130 55.217 3.321 -30.969 1.00 0.00 H +HETATM 390 H2 HOH A 130 55.645 2.956 -29.564 1.00 0.00 H +HETATM 391 O HOH A 131 -1.369 0.065 11.283 1.00 0.00 O +HETATM 392 H1 HOH A 131 -1.526 -0.752 10.809 1.00 0.00 H +HETATM 393 H2 HOH A 131 -0.459 0.287 11.083 1.00 0.00 H +HETATM 394 O HOH A 132 -21.480 -40.131 18.953 1.00 0.00 O +HETATM 395 H1 HOH A 132 -21.484 -40.085 17.997 1.00 0.00 H +HETATM 396 H2 HOH A 132 -20.562 -40.013 19.196 1.00 0.00 H +HETATM 397 O HOH A 133 16.432 16.411 -7.761 1.00 0.00 O +HETATM 398 H1 HOH A 133 15.998 15.587 -7.542 1.00 0.00 H +HETATM 399 H2 HOH A 133 16.255 16.982 -7.013 1.00 0.00 H +HETATM 400 O HOH A 134 -1.415 23.250 31.849 1.00 0.00 O +HETATM 401 H1 HOH A 134 -1.905 23.446 32.647 1.00 0.00 H +HETATM 402 H2 HOH A 134 -1.078 24.098 31.560 1.00 0.00 H +HETATM 403 O HOH A 135 4.833 -7.766 11.556 1.00 0.00 O +HETATM 404 H1 HOH A 135 4.288 -7.988 10.801 1.00 0.00 H +HETATM 405 H2 HOH A 135 4.537 -8.357 12.248 1.00 0.00 H +HETATM 406 O HOH A 136 -24.826 38.065 52.800 1.00 0.00 O +HETATM 407 H1 HOH A 136 -24.864 38.523 53.640 1.00 0.00 H +HETATM 408 H2 HOH A 136 -25.150 38.703 52.164 1.00 0.00 H +HETATM 409 O HOH A 137 -25.330 -42.451 22.134 1.00 0.00 O +HETATM 410 H1 HOH A 137 -24.572 -42.021 21.736 1.00 0.00 H +HETATM 411 H2 HOH A 137 -25.796 -41.746 22.584 1.00 0.00 H +HETATM 412 O HOH A 138 -11.444 -33.736 -9.438 1.00 0.00 O +HETATM 413 H1 HOH A 138 -12.324 -33.936 -9.757 1.00 0.00 H +HETATM 414 H2 HOH A 138 -11.290 -34.375 -8.742 1.00 0.00 H +HETATM 415 O HOH A 139 15.776 -9.808 -14.493 1.00 0.00 O +HETATM 416 H1 HOH A 139 16.479 -10.454 -14.427 1.00 0.00 H +HETATM 417 H2 HOH A 139 15.047 -10.287 -14.887 1.00 0.00 H +HETATM 418 O HOH A 140 -7.078 -15.524 39.436 1.00 0.00 O +HETATM 419 H1 HOH A 140 -6.884 -15.501 40.373 1.00 0.00 H +HETATM 420 H2 HOH A 140 -7.252 -16.446 39.249 1.00 0.00 H +HETATM 421 O HOH A 141 7.314 20.038 -91.814 1.00 0.00 O +HETATM 422 H1 HOH A 141 6.712 20.704 -91.484 1.00 0.00 H +HETATM 423 H2 HOH A 141 6.777 19.491 -92.388 1.00 0.00 H +HETATM 424 O HOH A 142 5.104 14.366 5.296 1.00 0.00 O +HETATM 425 H1 HOH A 142 4.334 14.930 5.232 1.00 0.00 H +HETATM 426 H2 HOH A 142 5.676 14.658 4.586 1.00 0.00 H +HETATM 427 O HOH A 143 -0.864 10.567 4.056 1.00 0.00 O +HETATM 428 H1 HOH A 143 -0.805 11.325 3.474 1.00 0.00 H +HETATM 429 H2 HOH A 143 -1.745 10.617 4.426 1.00 0.00 H +HETATM 430 O HOH A 144 -23.923 4.858 -35.759 1.00 0.00 O +HETATM 431 H1 HOH A 144 -24.668 5.445 -35.632 1.00 0.00 H +HETATM 432 H2 HOH A 144 -23.593 4.694 -34.875 1.00 0.00 H +HETATM 433 O HOH A 145 -27.233 12.436 -50.047 1.00 0.00 O +HETATM 434 H1 HOH A 145 -26.525 12.202 -50.647 1.00 0.00 H +HETATM 435 H2 HOH A 145 -27.010 13.316 -49.744 1.00 0.00 H +HETATM 436 O HOH A 146 33.453 -16.113 -49.714 1.00 0.00 O +HETATM 437 H1 HOH A 146 32.770 -16.215 -49.051 1.00 0.00 H +HETATM 438 H2 HOH A 146 33.052 -16.429 -50.523 1.00 0.00 H +HETATM 439 O HOH A 147 25.603 106.881 14.306 1.00 0.00 O +HETATM 440 H1 HOH A 147 25.821 106.821 15.236 1.00 0.00 H +HETATM 441 H2 HOH A 147 24.695 106.585 14.252 1.00 0.00 H +HETATM 442 O HOH A 148 55.988 -14.140 -21.271 1.00 0.00 O +HETATM 443 H1 HOH A 148 55.188 -13.827 -20.850 1.00 0.00 H +HETATM 444 H2 HOH A 148 56.323 -13.379 -21.745 1.00 0.00 H +HETATM 445 O HOH A 149 0.464 -2.089 -6.189 1.00 0.00 O +HETATM 446 H1 HOH A 149 0.115 -1.663 -5.407 1.00 0.00 H +HETATM 447 H2 HOH A 149 -0.090 -1.772 -6.903 1.00 0.00 H +HETATM 448 O HOH A 150 -11.042 61.570 4.310 1.00 0.00 O +HETATM 449 H1 HOH A 150 -10.468 61.588 5.076 1.00 0.00 H +HETATM 450 H2 HOH A 150 -11.467 62.428 4.308 1.00 0.00 H +HETATM 451 O HOH A 151 -20.157 44.247 -14.487 1.00 0.00 O +HETATM 452 H1 HOH A 151 -20.503 45.003 -14.012 1.00 0.00 H +HETATM 453 H2 HOH A 151 -20.016 43.584 -13.811 1.00 0.00 H +HETATM 454 O HOH A 152 27.945 33.386 41.110 1.00 0.00 O +HETATM 455 H1 HOH A 152 28.486 32.788 40.594 1.00 0.00 H +HETATM 456 H2 HOH A 152 27.161 32.879 41.321 1.00 0.00 H +HETATM 457 O HOH A 153 8.573 -22.187 -10.079 1.00 0.00 O +HETATM 458 H1 HOH A 153 8.148 -23.030 -10.234 1.00 0.00 H +HETATM 459 H2 HOH A 153 9.414 -22.255 -10.532 1.00 0.00 H +HETATM 460 O HOH A 154 13.301 4.203 -14.449 1.00 0.00 O +HETATM 461 H1 HOH A 154 13.931 4.886 -14.216 1.00 0.00 H +HETATM 462 H2 HOH A 154 13.674 3.399 -14.086 1.00 0.00 H +HETATM 463 O HOH A 155 -54.524 3.389 -38.443 1.00 0.00 O +HETATM 464 H1 HOH A 155 -54.287 3.584 -37.536 1.00 0.00 H +HETATM 465 H2 HOH A 155 -55.290 2.819 -38.374 1.00 0.00 H +HETATM 466 O HOH A 156 16.686 -0.601 54.852 1.00 0.00 O +HETATM 467 H1 HOH A 156 16.678 -0.263 55.747 1.00 0.00 H +HETATM 468 H2 HOH A 156 17.401 -1.238 54.842 1.00 0.00 H +HETATM 469 O HOH A 157 -31.998 -28.270 -68.274 1.00 0.00 O +HETATM 470 H1 HOH A 157 -32.615 -28.989 -68.414 1.00 0.00 H +HETATM 471 H2 HOH A 157 -31.545 -28.177 -69.112 1.00 0.00 H +HETATM 472 O HOH A 158 -6.418 13.479 8.237 1.00 0.00 O +HETATM 473 H1 HOH A 158 -6.733 13.146 9.078 1.00 0.00 H +HETATM 474 H2 HOH A 158 -5.559 13.070 8.125 1.00 0.00 H +HETATM 475 O HOH A 159 -34.344 -17.050 22.953 1.00 0.00 O +HETATM 476 H1 HOH A 159 -33.477 -16.737 22.695 1.00 0.00 H +HETATM 477 H2 HOH A 159 -34.185 -17.576 23.737 1.00 0.00 H +HETATM 478 O HOH A 160 49.700 11.915 23.301 1.00 0.00 O +HETATM 479 H1 HOH A 160 50.250 12.576 23.721 1.00 0.00 H +HETATM 480 H2 HOH A 160 50.157 11.704 22.487 1.00 0.00 H +HETATM 481 O HOH A 161 -1.467 23.707 27.879 1.00 0.00 O +HETATM 482 H1 HOH A 161 -2.039 24.328 27.428 1.00 0.00 H +HETATM 483 H2 HOH A 161 -2.061 23.169 28.402 1.00 0.00 H +HETATM 484 O HOH A 162 -51.270 19.640 9.490 1.00 0.00 O +HETATM 485 H1 HOH A 162 -51.576 18.874 9.004 1.00 0.00 H +HETATM 486 H2 HOH A 162 -50.495 19.332 9.961 1.00 0.00 H +HETATM 487 O HOH A 163 -9.158 -10.242 -44.789 1.00 0.00 O +HETATM 488 H1 HOH A 163 -8.313 -10.686 -44.709 1.00 0.00 H +HETATM 489 H2 HOH A 163 -8.959 -9.430 -45.255 1.00 0.00 H +HETATM 490 O HOH A 164 58.406 -2.509 57.667 1.00 0.00 O +HETATM 491 H1 HOH A 164 57.642 -2.159 58.125 1.00 0.00 H +HETATM 492 H2 HOH A 164 58.110 -3.346 57.310 1.00 0.00 H +HETATM 493 O HOH A 165 15.095 -19.464 20.658 1.00 0.00 O +HETATM 494 H1 HOH A 165 14.629 -19.568 21.488 1.00 0.00 H +HETATM 495 H2 HOH A 165 15.546 -18.624 20.741 1.00 0.00 H +HETATM 496 O HOH A 166 -1.883 32.351 56.477 1.00 0.00 O +HETATM 497 H1 HOH A 166 -1.873 32.268 55.523 1.00 0.00 H +HETATM 498 H2 HOH A 166 -1.703 33.277 56.638 1.00 0.00 H +HETATM 499 O HOH A 167 19.573 -25.417 -51.346 1.00 0.00 O +HETATM 500 H1 HOH A 167 19.781 -24.529 -51.055 1.00 0.00 H +HETATM 501 H2 HOH A 167 18.636 -25.512 -51.173 1.00 0.00 H +HETATM 502 O HOH A 168 -23.033 -15.447 -25.583 1.00 0.00 O +HETATM 503 H1 HOH A 168 -23.078 -15.251 -26.519 1.00 0.00 H +HETATM 504 H2 HOH A 168 -22.598 -16.299 -25.537 1.00 0.00 H +HETATM 505 O HOH A 169 39.023 -22.998 8.499 1.00 0.00 O +HETATM 506 H1 HOH A 169 38.943 -22.475 7.701 1.00 0.00 H +HETATM 507 H2 HOH A 169 39.524 -23.768 8.231 1.00 0.00 H +HETATM 508 O HOH A 170 21.188 37.212 -65.907 1.00 0.00 O +HETATM 509 H1 HOH A 170 21.848 37.863 -66.145 1.00 0.00 H +HETATM 510 H2 HOH A 170 21.002 37.386 -64.984 1.00 0.00 H +HETATM 511 O HOH A 171 -41.065 30.873 -35.703 1.00 0.00 O +HETATM 512 H1 HOH A 171 -41.075 31.822 -35.830 1.00 0.00 H +HETATM 513 H2 HOH A 171 -40.437 30.551 -36.349 1.00 0.00 H +HETATM 514 O HOH A 172 -8.779 7.463 32.602 1.00 0.00 O +HETATM 515 H1 HOH A 172 -8.914 6.540 32.818 1.00 0.00 H +HETATM 516 H2 HOH A 172 -9.410 7.932 33.148 1.00 0.00 H +HETATM 517 O HOH A 173 -48.175 -15.593 1.979 1.00 0.00 O +HETATM 518 H1 HOH A 173 -48.425 -14.738 2.329 1.00 0.00 H +HETATM 519 H2 HOH A 173 -47.774 -15.398 1.132 1.00 0.00 H +HETATM 520 O HOH A 174 -29.558 -1.993 18.282 1.00 0.00 O +HETATM 521 H1 HOH A 174 -29.551 -1.615 19.162 1.00 0.00 H +HETATM 522 H2 HOH A 174 -28.657 -2.284 18.139 1.00 0.00 H +HETATM 523 O HOH A 175 -12.475 1.957 -28.372 1.00 0.00 O +HETATM 524 H1 HOH A 175 -13.301 1.562 -28.094 1.00 0.00 H +HETATM 525 H2 HOH A 175 -12.123 2.360 -27.578 1.00 0.00 H +HETATM 526 O HOH A 176 34.379 -16.589 4.235 1.00 0.00 O +HETATM 527 H1 HOH A 176 33.851 -16.021 4.796 1.00 0.00 H +HETATM 528 H2 HOH A 176 33.931 -17.435 4.261 1.00 0.00 H +HETATM 529 O HOH A 177 -71.487 15.708 29.656 1.00 0.00 O +HETATM 530 H1 HOH A 177 -71.952 16.070 28.902 1.00 0.00 H +HETATM 531 H2 HOH A 177 -72.079 15.041 30.005 1.00 0.00 H +HETATM 532 O HOH A 178 -17.589 34.255 35.160 1.00 0.00 O +HETATM 533 H1 HOH A 178 -18.312 34.126 35.773 1.00 0.00 H +HETATM 534 H2 HOH A 178 -17.806 33.699 34.412 1.00 0.00 H +HETATM 535 O HOH A 179 -1.623 -5.560 47.604 1.00 0.00 O +HETATM 536 H1 HOH A 179 -1.699 -6.375 47.109 1.00 0.00 H +HETATM 537 H2 HOH A 179 -1.543 -4.880 46.935 1.00 0.00 H +HETATM 538 O HOH A 180 -30.231 17.970 -2.473 1.00 0.00 O +HETATM 539 H1 HOH A 180 -30.124 18.804 -2.016 1.00 0.00 H +HETATM 540 H2 HOH A 180 -29.347 17.733 -2.752 1.00 0.00 H +HETATM 541 O HOH A 181 -30.286 -2.910 28.613 1.00 0.00 O +HETATM 542 H1 HOH A 181 -29.410 -2.849 28.993 1.00 0.00 H +HETATM 543 H2 HOH A 181 -30.160 -2.703 27.687 1.00 0.00 H +HETATM 544 O HOH A 182 16.110 -38.418 -67.606 1.00 0.00 O +HETATM 545 H1 HOH A 182 16.720 -38.286 -66.880 1.00 0.00 H +HETATM 546 H2 HOH A 182 16.665 -38.427 -68.386 1.00 0.00 H +HETATM 547 O HOH A 183 4.280 -64.753 5.111 1.00 0.00 O +HETATM 548 H1 HOH A 183 4.238 -65.346 4.361 1.00 0.00 H +HETATM 549 H2 HOH A 183 4.666 -65.279 5.811 1.00 0.00 H +HETATM 550 O HOH A 184 -60.183 -3.592 -29.075 1.00 0.00 O +HETATM 551 H1 HOH A 184 -60.008 -2.899 -28.438 1.00 0.00 H +HETATM 552 H2 HOH A 184 -60.063 -3.172 -29.926 1.00 0.00 H +HETATM 553 O HOH A 185 -14.745 -19.653 2.325 1.00 0.00 O +HETATM 554 H1 HOH A 185 -15.601 -19.903 1.977 1.00 0.00 H +HETATM 555 H2 HOH A 185 -14.831 -19.755 3.273 1.00 0.00 H +HETATM 556 O HOH A 186 -1.221 -13.740 10.868 1.00 0.00 O +HETATM 557 H1 HOH A 186 -2.012 -13.855 11.395 1.00 0.00 H +HETATM 558 H2 HOH A 186 -0.807 -12.954 11.225 1.00 0.00 H +HETATM 559 O HOH A 187 -2.302 -31.954 0.106 1.00 0.00 O +HETATM 560 H1 HOH A 187 -2.199 -31.228 0.722 1.00 0.00 H +HETATM 561 H2 HOH A 187 -2.198 -31.553 -0.757 1.00 0.00 H +HETATM 562 O HOH A 188 36.454 -21.330 13.595 1.00 0.00 O +HETATM 563 H1 HOH A 188 36.023 -20.575 13.195 1.00 0.00 H +HETATM 564 H2 HOH A 188 36.632 -21.921 12.864 1.00 0.00 H +HETATM 565 O HOH A 189 -11.718 51.043 -9.947 1.00 0.00 O +HETATM 566 H1 HOH A 189 -12.004 50.519 -10.694 1.00 0.00 H +HETATM 567 H2 HOH A 189 -12.295 51.806 -9.953 1.00 0.00 H +HETATM 568 O HOH A 190 -46.509 -68.591 29.070 1.00 0.00 O +HETATM 569 H1 HOH A 190 -46.076 -69.326 29.503 1.00 0.00 H +HETATM 570 H2 HOH A 190 -47.002 -68.158 29.767 1.00 0.00 H +HETATM 571 O HOH A 191 17.214 -8.657 32.800 1.00 0.00 O +HETATM 572 H1 HOH A 191 16.471 -9.001 33.295 1.00 0.00 H +HETATM 573 H2 HOH A 191 17.861 -9.362 32.817 1.00 0.00 H +HETATM 574 O HOH A 192 7.049 -8.023 34.553 1.00 0.00 O +HETATM 575 H1 HOH A 192 6.173 -7.824 34.882 1.00 0.00 H +HETATM 576 H2 HOH A 192 6.926 -8.785 33.987 1.00 0.00 H +HETATM 577 O HOH A 193 -28.774 -35.777 -20.179 1.00 0.00 O +HETATM 578 H1 HOH A 193 -28.909 -35.398 -21.048 1.00 0.00 H +HETATM 579 H2 HOH A 193 -28.468 -36.667 -20.351 1.00 0.00 H +HETATM 580 O HOH A 194 43.766 53.366 -45.764 1.00 0.00 O +HETATM 581 H1 HOH A 194 43.757 53.118 -44.839 1.00 0.00 H +HETATM 582 H2 HOH A 194 43.587 54.306 -45.762 1.00 0.00 H +HETATM 583 O HOH A 195 6.142 -6.963 66.875 1.00 0.00 O +HETATM 584 H1 HOH A 195 6.155 -7.298 65.978 1.00 0.00 H +HETATM 585 H2 HOH A 195 6.441 -6.057 66.797 1.00 0.00 H +HETATM 586 O HOH A 196 -34.323 -5.844 -52.706 1.00 0.00 O +HETATM 587 H1 HOH A 196 -34.890 -6.616 -52.718 1.00 0.00 H +HETATM 588 H2 HOH A 196 -34.844 -5.157 -53.122 1.00 0.00 H +HETATM 589 O HOH A 197 33.005 -26.684 -23.988 1.00 0.00 O +HETATM 590 H1 HOH A 197 33.069 -27.601 -23.722 1.00 0.00 H +HETATM 591 H2 HOH A 197 32.602 -26.713 -24.855 1.00 0.00 H +HETATM 592 O HOH A 198 -65.222 36.518 -4.295 1.00 0.00 O +HETATM 593 H1 HOH A 198 -65.125 36.841 -5.191 1.00 0.00 H +HETATM 594 H2 HOH A 198 -64.481 35.925 -4.172 1.00 0.00 H +HETATM 595 O HOH A 199 -25.478 -48.085 56.836 1.00 0.00 O +HETATM 596 H1 HOH A 199 -24.674 -47.599 56.653 1.00 0.00 H +HETATM 597 H2 HOH A 199 -25.874 -47.624 57.576 1.00 0.00 H +HETATM 598 O HOH A 200 -45.608 -17.220 2.790 1.00 0.00 O +HETATM 599 H1 HOH A 200 -45.786 -18.001 3.314 1.00 0.00 H +HETATM 600 H2 HOH A 200 -46.468 -16.938 2.480 1.00 0.00 H +HETATM 601 O HOH A 201 8.919 36.481 24.210 1.00 0.00 O +HETATM 602 H1 HOH A 201 8.910 35.532 24.087 1.00 0.00 H +HETATM 603 H2 HOH A 201 9.778 36.757 23.890 1.00 0.00 H +HETATM 604 O HOH A 202 -21.259 -13.721 59.814 1.00 0.00 O +HETATM 605 H1 HOH A 202 -21.919 -14.179 60.334 1.00 0.00 H +HETATM 606 H2 HOH A 202 -20.536 -13.570 60.423 1.00 0.00 H +HETATM 607 O HOH A 203 -5.379 -20.072 -6.208 1.00 0.00 O +HETATM 608 H1 HOH A 203 -5.060 -20.671 -5.533 1.00 0.00 H +HETATM 609 H2 HOH A 203 -6.323 -20.021 -6.057 1.00 0.00 H +HETATM 610 O HOH A 204 11.140 7.648 1.167 1.00 0.00 O +HETATM 611 H1 HOH A 204 10.336 8.004 0.789 1.00 0.00 H +HETATM 612 H2 HOH A 204 10.849 6.899 1.688 1.00 0.00 H +HETATM 613 O HOH A 205 43.220 -9.010 -3.548 1.00 0.00 O +HETATM 614 H1 HOH A 205 42.868 -9.359 -2.728 1.00 0.00 H +HETATM 615 H2 HOH A 205 43.500 -8.122 -3.329 1.00 0.00 H +HETATM 616 O HOH A 206 15.367 -45.173 -26.348 1.00 0.00 O +HETATM 617 H1 HOH A 206 15.804 -44.534 -25.784 1.00 0.00 H +HETATM 618 H2 HOH A 206 16.065 -45.521 -26.902 1.00 0.00 H +HETATM 619 O HOH A 207 38.112 -14.791 17.476 1.00 0.00 O +HETATM 620 H1 HOH A 207 37.671 -15.633 17.369 1.00 0.00 H +HETATM 621 H2 HOH A 207 38.022 -14.590 18.408 1.00 0.00 H +HETATM 622 O HOH A 208 23.719 14.249 21.897 1.00 0.00 O +HETATM 623 H1 HOH A 208 24.292 14.729 22.495 1.00 0.00 H +HETATM 624 H2 HOH A 208 24.317 13.781 21.315 1.00 0.00 H +HETATM 625 O HOH A 209 -4.347 24.543 89.154 1.00 0.00 O +HETATM 626 H1 HOH A 209 -4.432 24.640 88.205 1.00 0.00 H +HETATM 627 H2 HOH A 209 -4.742 23.693 89.345 1.00 0.00 H +HETATM 628 O HOH A 210 -3.770 -60.852 -3.371 1.00 0.00 O +HETATM 629 H1 HOH A 210 -2.984 -60.358 -3.137 1.00 0.00 H +HETATM 630 H2 HOH A 210 -4.341 -60.770 -2.608 1.00 0.00 H +HETATM 631 O HOH A 211 4.229 -5.051 0.507 1.00 0.00 O +HETATM 632 H1 HOH A 211 3.478 -4.714 0.995 1.00 0.00 H +HETATM 633 H2 HOH A 211 4.590 -5.738 1.067 1.00 0.00 H +HETATM 634 O HOH A 212 10.925 -40.031 -42.714 1.00 0.00 O +HETATM 635 H1 HOH A 212 10.674 -40.846 -42.279 1.00 0.00 H +HETATM 636 H2 HOH A 212 11.754 -40.235 -43.147 1.00 0.00 H +HETATM 637 O HOH A 213 55.795 -7.466 -10.135 1.00 0.00 O +HETATM 638 H1 HOH A 213 55.085 -8.101 -10.231 1.00 0.00 H +HETATM 639 H2 HOH A 213 56.411 -7.689 -10.833 1.00 0.00 H +HETATM 640 O HOH A 214 17.648 -13.726 29.008 1.00 0.00 O +HETATM 641 H1 HOH A 214 17.703 -13.723 28.053 1.00 0.00 H +HETATM 642 H2 HOH A 214 17.779 -12.811 29.259 1.00 0.00 H +HETATM 643 O HOH A 215 4.566 14.968 -9.926 1.00 0.00 O +HETATM 644 H1 HOH A 215 5.279 14.574 -9.423 1.00 0.00 H +HETATM 645 H2 HOH A 215 3.787 14.829 -9.387 1.00 0.00 H +HETATM 646 O HOH A 216 -8.032 -34.995 -5.163 1.00 0.00 O +HETATM 647 H1 HOH A 216 -7.668 -34.291 -4.626 1.00 0.00 H +HETATM 648 H2 HOH A 216 -8.951 -34.755 -5.281 1.00 0.00 H +HETATM 649 O HOH A 217 -1.272 -30.188 55.699 1.00 0.00 O +HETATM 650 H1 HOH A 217 -1.558 -30.854 56.324 1.00 0.00 H +HETATM 651 H2 HOH A 217 -0.419 -29.902 56.027 1.00 0.00 H +HETATM 652 O HOH A 218 5.899 -23.098 27.932 1.00 0.00 O +HETATM 653 H1 HOH A 218 5.510 -22.439 27.357 1.00 0.00 H +HETATM 654 H2 HOH A 218 5.187 -23.358 28.515 1.00 0.00 H +HETATM 655 O HOH A 219 -43.610 14.995 27.040 1.00 0.00 O +HETATM 656 H1 HOH A 219 -43.486 15.703 26.409 1.00 0.00 H +HETATM 657 H2 HOH A 219 -43.135 14.253 26.665 1.00 0.00 H +HETATM 658 O HOH A 220 13.171 -85.346 -32.598 1.00 0.00 O +HETATM 659 H1 HOH A 220 13.699 -85.611 -31.845 1.00 0.00 H +HETATM 660 H2 HOH A 220 12.618 -86.105 -32.783 1.00 0.00 H +HETATM 661 O HOH A 221 30.445 -2.160 -10.418 1.00 0.00 O +HETATM 662 H1 HOH A 221 30.577 -3.028 -10.799 1.00 0.00 H +HETATM 663 H2 HOH A 221 29.607 -1.866 -10.776 1.00 0.00 H +HETATM 664 O HOH A 222 66.365 50.997 -21.037 1.00 0.00 O +HETATM 665 H1 HOH A 222 66.651 51.838 -20.680 1.00 0.00 H +HETATM 666 H2 HOH A 222 66.142 50.473 -20.267 1.00 0.00 H +HETATM 667 O HOH A 223 -43.476 26.052 21.323 1.00 0.00 O +HETATM 668 H1 HOH A 223 -43.216 25.270 21.811 1.00 0.00 H +HETATM 669 H2 HOH A 223 -44.375 25.875 21.046 1.00 0.00 H +HETATM 670 O HOH A 224 -4.516 -7.954 19.130 1.00 0.00 O +HETATM 671 H1 HOH A 224 -5.061 -8.672 19.452 1.00 0.00 H +HETATM 672 H2 HOH A 224 -4.547 -8.038 18.177 1.00 0.00 H +HETATM 673 O HOH A 225 -0.220 28.843 22.859 1.00 0.00 O +HETATM 674 H1 HOH A 225 0.672 28.544 23.040 1.00 0.00 H +HETATM 675 H2 HOH A 225 -0.138 29.791 22.753 1.00 0.00 H +HETATM 676 O HOH A 226 6.322 -45.163 12.418 1.00 0.00 O +HETATM 677 H1 HOH A 226 7.040 -45.656 12.021 1.00 0.00 H +HETATM 678 H2 HOH A 226 6.739 -44.378 12.775 1.00 0.00 H +HETATM 679 O HOH A 227 -5.387 -13.787 6.976 1.00 0.00 O +HETATM 680 H1 HOH A 227 -4.675 -13.382 7.470 1.00 0.00 H +HETATM 681 H2 HOH A 227 -5.307 -14.723 7.162 1.00 0.00 H +HETATM 682 O HOH A 228 -7.658 -75.551 -0.788 1.00 0.00 O +HETATM 683 H1 HOH A 228 -8.163 -74.827 -0.416 1.00 0.00 H +HETATM 684 H2 HOH A 228 -8.130 -75.786 -1.587 1.00 0.00 H +HETATM 685 O HOH A 229 -37.198 -14.272 10.877 1.00 0.00 O +HETATM 686 H1 HOH A 229 -38.046 -14.347 11.315 1.00 0.00 H +HETATM 687 H2 HOH A 229 -37.350 -13.649 10.166 1.00 0.00 H +HETATM 688 O HOH A 230 -29.048 7.545 -24.572 1.00 0.00 O +HETATM 689 H1 HOH A 230 -28.162 7.276 -24.330 1.00 0.00 H +HETATM 690 H2 HOH A 230 -28.924 8.148 -25.305 1.00 0.00 H +HETATM 691 O HOH A 231 -30.464 22.455 50.657 1.00 0.00 O +HETATM 692 H1 HOH A 231 -29.622 22.387 50.207 1.00 0.00 H +HETATM 693 H2 HOH A 231 -30.871 23.239 50.288 1.00 0.00 H +HETATM 694 O HOH A 232 25.071 15.855 -58.686 1.00 0.00 O +HETATM 695 H1 HOH A 232 25.855 15.305 -58.684 1.00 0.00 H +HETATM 696 H2 HOH A 232 25.068 16.271 -57.824 1.00 0.00 H +HETATM 697 O HOH A 233 2.098 27.762 26.286 1.00 0.00 O +HETATM 698 H1 HOH A 233 2.184 26.808 26.295 1.00 0.00 H +HETATM 699 H2 HOH A 233 1.490 27.955 27.000 1.00 0.00 H +HETATM 700 O HOH A 234 -12.639 -35.297 -20.620 1.00 0.00 O +HETATM 701 H1 HOH A 234 -13.209 -35.718 -21.263 1.00 0.00 H +HETATM 702 H2 HOH A 234 -12.502 -34.414 -20.963 1.00 0.00 H +HETATM 703 O HOH A 235 22.234 2.556 0.530 1.00 0.00 O +HETATM 704 H1 HOH A 235 22.063 2.482 1.469 1.00 0.00 H +HETATM 705 H2 HOH A 235 23.076 2.118 0.404 1.00 0.00 H +HETATM 706 O HOH A 236 47.564 19.825 1.727 1.00 0.00 O +HETATM 707 H1 HOH A 236 47.290 20.648 1.323 1.00 0.00 H +HETATM 708 H2 HOH A 236 48.258 20.077 2.337 1.00 0.00 H +HETATM 709 O HOH A 237 1.338 12.063 8.029 1.00 0.00 O +HETATM 710 H1 HOH A 237 0.963 11.190 8.142 1.00 0.00 H +HETATM 711 H2 HOH A 237 2.129 11.918 7.509 1.00 0.00 H +HETATM 712 O HOH A 238 1.490 24.313 10.499 1.00 0.00 O +HETATM 713 H1 HOH A 238 1.792 24.239 9.594 1.00 0.00 H +HETATM 714 H2 HOH A 238 1.666 23.453 10.881 1.00 0.00 H +HETATM 715 O HOH A 239 -14.496 -36.365 2.252 1.00 0.00 O +HETATM 716 H1 HOH A 239 -14.910 -35.657 1.759 1.00 0.00 H +HETATM 717 H2 HOH A 239 -15.200 -36.724 2.793 1.00 0.00 H +HETATM 718 O HOH A 240 -20.557 -25.996 57.231 1.00 0.00 O +HETATM 719 H1 HOH A 240 -21.404 -25.550 57.251 1.00 0.00 H +HETATM 720 H2 HOH A 240 -20.730 -26.818 56.772 1.00 0.00 H +HETATM 721 O HOH A 241 21.627 -9.483 -15.128 1.00 0.00 O +HETATM 722 H1 HOH A 241 21.115 -9.351 -14.330 1.00 0.00 H +HETATM 723 H2 HOH A 241 22.538 -9.456 -14.836 1.00 0.00 H +HETATM 724 O HOH A 242 11.187 -14.625 45.681 1.00 0.00 O +HETATM 725 H1 HOH A 242 11.745 -14.282 44.983 1.00 0.00 H +HETATM 726 H2 HOH A 242 11.758 -15.210 46.179 1.00 0.00 H +HETATM 727 O HOH A 243 -22.532 3.057 48.386 1.00 0.00 O +HETATM 728 H1 HOH A 243 -22.596 3.201 49.330 1.00 0.00 H +HETATM 729 H2 HOH A 243 -21.735 3.519 48.126 1.00 0.00 H +HETATM 730 O HOH A 244 -8.828 -85.768 14.439 1.00 0.00 O +HETATM 731 H1 HOH A 244 -9.525 -85.406 14.985 1.00 0.00 H +HETATM 732 H2 HOH A 244 -8.093 -85.894 15.039 1.00 0.00 H +HETATM 733 O HOH A 245 -49.404 16.480 -46.803 1.00 0.00 O +HETATM 734 H1 HOH A 245 -49.551 17.417 -46.932 1.00 0.00 H +HETATM 735 H2 HOH A 245 -50.226 16.156 -46.437 1.00 0.00 H +HETATM 736 O HOH A 246 80.152 16.470 -49.700 1.00 0.00 O +HETATM 737 H1 HOH A 246 81.040 16.473 -50.058 1.00 0.00 H +HETATM 738 H2 HOH A 246 79.652 15.920 -50.302 1.00 0.00 H +HETATM 739 O HOH A 247 -21.462 -6.927 -22.030 1.00 0.00 O +HETATM 740 H1 HOH A 247 -21.841 -6.143 -21.631 1.00 0.00 H +HETATM 741 H2 HOH A 247 -20.555 -6.938 -21.722 1.00 0.00 H +HETATM 742 O HOH A 248 19.521 4.941 25.186 1.00 0.00 O +HETATM 743 H1 HOH A 248 20.025 5.750 25.097 1.00 0.00 H +HETATM 744 H2 HOH A 248 19.526 4.757 26.126 1.00 0.00 H +HETATM 745 O HOH A 249 5.202 31.724 -74.686 1.00 0.00 O +HETATM 746 H1 HOH A 249 5.578 30.844 -74.706 1.00 0.00 H +HETATM 747 H2 HOH A 249 5.478 32.083 -73.843 1.00 0.00 H +HETATM 748 O HOH A 250 23.108 35.284 32.767 1.00 0.00 O +HETATM 749 H1 HOH A 250 23.291 35.164 33.699 1.00 0.00 H +HETATM 750 H2 HOH A 250 22.389 35.915 32.743 1.00 0.00 H +HETATM 751 O HOH A 251 19.815 16.924 1.723 1.00 0.00 O +HETATM 752 H1 HOH A 251 20.578 17.186 1.208 1.00 0.00 H +HETATM 753 H2 HOH A 251 19.826 17.509 2.481 1.00 0.00 H +HETATM 754 O HOH A 252 -19.667 28.400 -51.144 1.00 0.00 O +HETATM 755 H1 HOH A 252 -19.261 27.709 -51.666 1.00 0.00 H +HETATM 756 H2 HOH A 252 -18.946 28.990 -50.923 1.00 0.00 H +HETATM 757 O HOH A 253 5.232 6.824 31.062 1.00 0.00 O +HETATM 758 H1 HOH A 253 5.047 5.965 31.442 1.00 0.00 H +HETATM 759 H2 HOH A 253 4.977 7.447 31.741 1.00 0.00 H +HETATM 760 O HOH A 254 -7.745 23.134 18.025 1.00 0.00 O +HETATM 761 H1 HOH A 254 -8.059 23.068 17.124 1.00 0.00 H +HETATM 762 H2 HOH A 254 -7.164 22.381 18.133 1.00 0.00 H +HETATM 763 O HOH A 255 23.326 6.397 13.819 1.00 0.00 O +HETATM 764 H1 HOH A 255 22.503 6.262 14.288 1.00 0.00 H +HETATM 765 H2 HOH A 255 23.088 6.336 12.894 1.00 0.00 H +HETATM 766 O HOH A 256 -79.320 -10.461 -58.456 1.00 0.00 O +HETATM 767 H1 HOH A 256 -79.805 -10.258 -59.255 1.00 0.00 H +HETATM 768 H2 HOH A 256 -79.996 -10.679 -57.814 1.00 0.00 H +HETATM 769 O HOH A 257 -16.783 44.208 -14.264 1.00 0.00 O +HETATM 770 H1 HOH A 257 -16.950 43.312 -14.556 1.00 0.00 H +HETATM 771 H2 HOH A 257 -17.487 44.724 -14.659 1.00 0.00 H +HETATM 772 O HOH A 258 14.554 50.957 2.175 1.00 0.00 O +HETATM 773 H1 HOH A 258 13.759 50.887 2.704 1.00 0.00 H +HETATM 774 H2 HOH A 258 15.267 50.783 2.789 1.00 0.00 H +HETATM 775 O HOH A 259 11.514 11.467 8.470 1.00 0.00 O +HETATM 776 H1 HOH A 259 11.205 10.794 7.863 1.00 0.00 H +HETATM 777 H2 HOH A 259 12.321 11.795 8.074 1.00 0.00 H +HETATM 778 O HOH A 260 8.598 -56.454 -46.934 1.00 0.00 O +HETATM 779 H1 HOH A 260 8.773 -56.299 -46.006 1.00 0.00 H +HETATM 780 H2 HOH A 260 8.493 -57.403 -47.003 1.00 0.00 H +HETATM 781 O HOH A 261 50.184 15.995 -25.548 1.00 0.00 O +HETATM 782 H1 HOH A 261 49.582 15.875 -24.814 1.00 0.00 H +HETATM 783 H2 HOH A 261 50.889 15.369 -25.384 1.00 0.00 H +HETATM 784 O HOH A 262 -50.499 57.468 -21.267 1.00 0.00 O +HETATM 785 H1 HOH A 262 -49.906 56.885 -21.741 1.00 0.00 H +HETATM 786 H2 HOH A 262 -50.186 58.348 -21.473 1.00 0.00 H +HETATM 787 O HOH A 263 -14.821 18.470 29.798 1.00 0.00 O +HETATM 788 H1 HOH A 263 -14.192 18.050 29.210 1.00 0.00 H +HETATM 789 H2 HOH A 263 -14.657 19.407 29.693 1.00 0.00 H +HETATM 790 O HOH A 264 -39.220 45.826 -20.795 1.00 0.00 O +HETATM 791 H1 HOH A 264 -39.163 46.676 -20.359 1.00 0.00 H +HETATM 792 H2 HOH A 264 -40.070 45.840 -21.237 1.00 0.00 H +HETATM 793 O HOH A 265 46.097 7.144 18.277 1.00 0.00 O +HETATM 794 H1 HOH A 265 45.510 6.388 18.301 1.00 0.00 H +HETATM 795 H2 HOH A 265 46.908 6.832 18.678 1.00 0.00 H +HETATM 796 O HOH A 266 -21.489 -23.866 -27.526 1.00 0.00 O +HETATM 797 H1 HOH A 266 -21.898 -23.151 -27.039 1.00 0.00 H +HETATM 798 H2 HOH A 266 -21.968 -24.648 -27.250 1.00 0.00 H +HETATM 799 O HOH A 267 -82.529 -3.667 0.644 1.00 0.00 O +HETATM 800 H1 HOH A 267 -83.191 -3.101 0.246 1.00 0.00 H +HETATM 801 H2 HOH A 267 -81.733 -3.135 0.653 1.00 0.00 H +HETATM 802 O HOH A 268 -5.464 19.052 15.060 1.00 0.00 O +HETATM 803 H1 HOH A 268 -5.071 18.382 15.620 1.00 0.00 H +HETATM 804 H2 HOH A 268 -6.394 19.037 15.286 1.00 0.00 H +HETATM 805 O HOH A 269 -21.830 -23.118 11.570 1.00 0.00 O +HETATM 806 H1 HOH A 269 -22.419 -23.796 11.240 1.00 0.00 H +HETATM 807 H2 HOH A 269 -22.271 -22.294 11.362 1.00 0.00 H +HETATM 808 O HOH A 270 -41.485 49.709 4.752 1.00 0.00 O +HETATM 809 H1 HOH A 270 -42.081 50.458 4.758 1.00 0.00 H +HETATM 810 H2 HOH A 270 -42.012 48.985 4.415 1.00 0.00 H +HETATM 811 O HOH A 271 -53.957 24.426 -4.447 1.00 0.00 O +HETATM 812 H1 HOH A 271 -54.458 25.239 -4.519 1.00 0.00 H +HETATM 813 H2 HOH A 271 -54.210 24.063 -3.598 1.00 0.00 H +HETATM 814 O HOH A 272 -27.330 -27.127 -2.322 1.00 0.00 O +HETATM 815 H1 HOH A 272 -26.733 -27.549 -2.941 1.00 0.00 H +HETATM 816 H2 HOH A 272 -27.869 -26.551 -2.864 1.00 0.00 H +HETATM 817 O HOH A 273 -34.116 -7.653 -70.971 1.00 0.00 O +HETATM 818 H1 HOH A 273 -33.955 -6.776 -71.320 1.00 0.00 H +HETATM 819 H2 HOH A 273 -33.362 -7.828 -70.407 1.00 0.00 H +HETATM 820 O HOH A 274 -20.313 48.783 0.356 1.00 0.00 O +HETATM 821 H1 HOH A 274 -19.763 48.803 1.139 1.00 0.00 H +HETATM 822 H2 HOH A 274 -19.791 48.313 -0.293 1.00 0.00 H +HETATM 823 O HOH A 275 -64.908 64.832 -24.108 1.00 0.00 O +HETATM 824 H1 HOH A 275 -63.993 64.810 -24.385 1.00 0.00 H +HETATM 825 H2 HOH A 275 -65.294 65.549 -24.612 1.00 0.00 H +HETATM 826 O HOH A 276 -10.443 -8.543 25.715 1.00 0.00 O +HETATM 827 H1 HOH A 276 -10.245 -8.394 26.639 1.00 0.00 H +HETATM 828 H2 HOH A 276 -9.780 -8.039 25.243 1.00 0.00 H +HETATM 829 O HOH A 277 -18.415 39.579 32.519 1.00 0.00 O +HETATM 830 H1 HOH A 277 -18.456 39.367 31.587 1.00 0.00 H +HETATM 831 H2 HOH A 277 -17.732 39.005 32.866 1.00 0.00 H +HETATM 832 O HOH A 278 38.488 9.074 33.852 1.00 0.00 O +HETATM 833 H1 HOH A 278 37.948 9.528 34.499 1.00 0.00 H +HETATM 834 H2 HOH A 278 38.260 9.484 33.018 1.00 0.00 H +HETATM 835 O HOH A 279 27.400 46.156 -5.364 1.00 0.00 O +HETATM 836 H1 HOH A 279 26.567 46.480 -5.704 1.00 0.00 H +HETATM 837 H2 HOH A 279 27.955 46.934 -5.307 1.00 0.00 H +HETATM 838 O HOH A 280 -10.547 8.154 -11.585 1.00 0.00 O +HETATM 839 H1 HOH A 280 -10.329 9.075 -11.444 1.00 0.00 H +HETATM 840 H2 HOH A 280 -9.700 7.709 -11.620 1.00 0.00 H +HETATM 841 O HOH A 281 8.963 8.859 -10.575 1.00 0.00 O +HETATM 842 H1 HOH A 281 9.727 8.774 -10.005 1.00 0.00 H +HETATM 843 H2 HOH A 281 8.595 9.715 -10.357 1.00 0.00 H +HETATM 844 O HOH A 282 -2.679 -27.827 5.061 1.00 0.00 O +HETATM 845 H1 HOH A 282 -2.312 -27.246 5.726 1.00 0.00 H +HETATM 846 H2 HOH A 282 -2.412 -28.705 5.334 1.00 0.00 H +HETATM 847 O HOH A 283 -56.139 38.218 5.322 1.00 0.00 O +HETATM 848 H1 HOH A 283 -56.136 38.347 6.271 1.00 0.00 H +HETATM 849 H2 HOH A 283 -55.213 38.202 5.080 1.00 0.00 H +HETATM 850 O HOH A 284 22.431 39.252 17.415 1.00 0.00 O +HETATM 851 H1 HOH A 284 21.680 39.018 16.871 1.00 0.00 H +HETATM 852 H2 HOH A 284 22.724 38.421 17.790 1.00 0.00 H +HETATM 853 O HOH A 285 6.241 22.467 33.826 1.00 0.00 O +HETATM 854 H1 HOH A 285 5.664 22.975 33.256 1.00 0.00 H +HETATM 855 H2 HOH A 285 5.923 22.644 34.711 1.00 0.00 H +HETATM 856 O HOH A 286 -16.863 -50.016 -12.951 1.00 0.00 O +HETATM 857 H1 HOH A 286 -16.615 -49.428 -12.238 1.00 0.00 H +HETATM 858 H2 HOH A 286 -17.819 -50.044 -12.918 1.00 0.00 H +HETATM 859 O HOH A 287 54.036 -44.126 -14.298 1.00 0.00 O +HETATM 860 H1 HOH A 287 54.523 -44.366 -13.509 1.00 0.00 H +HETATM 861 H2 HOH A 287 53.476 -43.400 -14.023 1.00 0.00 H +HETATM 862 O HOH A 288 42.066 37.495 10.818 1.00 0.00 O +HETATM 863 H1 HOH A 288 42.400 37.062 11.603 1.00 0.00 H +HETATM 864 H2 HOH A 288 41.336 36.946 10.532 1.00 0.00 H +HETATM 865 O HOH A 289 -22.620 -7.217 22.027 1.00 0.00 O +HETATM 866 H1 HOH A 289 -23.175 -7.608 22.702 1.00 0.00 H +HETATM 867 H2 HOH A 289 -22.633 -7.850 21.309 1.00 0.00 H +HETATM 868 O HOH A 290 -0.808 -22.229 40.453 1.00 0.00 O +HETATM 869 H1 HOH A 290 -0.945 -21.805 39.605 1.00 0.00 H +HETATM 870 H2 HOH A 290 -1.620 -22.709 40.615 1.00 0.00 H +HETATM 871 O HOH A 291 0.609 21.214 24.096 1.00 0.00 O +HETATM 872 H1 HOH A 291 -0.063 20.561 24.291 1.00 0.00 H +HETATM 873 H2 HOH A 291 0.998 20.919 23.272 1.00 0.00 H +HETATM 874 O HOH A 292 56.976 29.663 -25.441 1.00 0.00 O +HETATM 875 H1 HOH A 292 57.874 29.627 -25.768 1.00 0.00 H +HETATM 876 H2 HOH A 292 57.068 29.836 -24.504 1.00 0.00 H +HETATM 877 O HOH A 293 -8.058 55.240 -32.850 1.00 0.00 O +HETATM 878 H1 HOH A 293 -7.699 54.775 -33.606 1.00 0.00 H +HETATM 879 H2 HOH A 293 -8.092 54.580 -32.157 1.00 0.00 H +HETATM 880 O HOH A 294 9.929 -23.028 5.995 1.00 0.00 O +HETATM 881 H1 HOH A 294 9.929 -23.434 6.862 1.00 0.00 H +HETATM 882 H2 HOH A 294 9.434 -23.636 5.446 1.00 0.00 H +HETATM 883 O HOH A 295 -38.677 3.015 9.712 1.00 0.00 O +HETATM 884 H1 HOH A 295 -38.486 2.146 9.358 1.00 0.00 H +HETATM 885 H2 HOH A 295 -37.840 3.477 9.678 1.00 0.00 H +HETATM 886 O HOH A 296 5.069 -48.460 6.170 1.00 0.00 O +HETATM 887 H1 HOH A 296 4.904 -49.119 6.844 1.00 0.00 H +HETATM 888 H2 HOH A 296 4.497 -48.710 5.444 1.00 0.00 H +HETATM 889 O HOH A 297 62.636 22.390 -40.454 1.00 0.00 O +HETATM 890 H1 HOH A 297 61.848 22.483 -39.918 1.00 0.00 H +HETATM 891 H2 HOH A 297 62.449 22.896 -41.245 1.00 0.00 H +HETATM 892 O HOH A 298 22.993 30.269 25.452 1.00 0.00 O +HETATM 893 H1 HOH A 298 23.157 29.357 25.214 1.00 0.00 H +HETATM 894 H2 HOH A 298 23.817 30.718 25.263 1.00 0.00 H +HETATM 895 O HOH A 299 -44.092 16.857 -29.398 1.00 0.00 O +HETATM 896 H1 HOH A 299 -43.897 17.370 -30.182 1.00 0.00 H +HETATM 897 H2 HOH A 299 -44.399 17.500 -28.759 1.00 0.00 H +HETATM 898 O HOH A 300 22.086 30.056 8.178 1.00 0.00 O +HETATM 899 H1 HOH A 300 21.169 29.956 7.923 1.00 0.00 H +HETATM 900 H2 HOH A 300 22.373 30.852 7.730 1.00 0.00 H +HETATM 901 O HOH A 301 47.102 -7.237 -21.497 1.00 0.00 O +HETATM 902 H1 HOH A 301 47.165 -6.452 -22.041 1.00 0.00 H +HETATM 903 H2 HOH A 301 46.536 -6.980 -20.769 1.00 0.00 H +HETATM 904 O HOH A 302 -10.166 -40.080 3.892 1.00 0.00 O +HETATM 905 H1 HOH A 302 -10.409 -39.161 4.007 1.00 0.00 H +HETATM 906 H2 HOH A 302 -10.583 -40.337 3.070 1.00 0.00 H +HETATM 907 O HOH A 303 0.423 71.720 30.018 1.00 0.00 O +HETATM 908 H1 HOH A 303 1.096 72.400 29.983 1.00 0.00 H +HETATM 909 H2 HOH A 303 -0.065 71.906 30.819 1.00 0.00 H +HETATM 910 O HOH A 304 -9.374 29.247 54.016 1.00 0.00 O +HETATM 911 H1 HOH A 304 -9.768 29.492 53.178 1.00 0.00 H +HETATM 912 H2 HOH A 304 -9.054 30.072 54.380 1.00 0.00 H +HETATM 913 O HOH A 305 20.279 9.096 11.137 1.00 0.00 O +HETATM 914 H1 HOH A 305 20.298 9.987 11.486 1.00 0.00 H +HETATM 915 H2 HOH A 305 20.217 9.210 10.189 1.00 0.00 H +HETATM 916 O HOH A 306 -13.214 -29.240 1.312 1.00 0.00 O +HETATM 917 H1 HOH A 306 -12.975 -30.121 1.023 1.00 0.00 H +HETATM 918 H2 HOH A 306 -12.620 -29.057 2.039 1.00 0.00 H +HETATM 919 O HOH A 307 -22.270 -18.125 -1.405 1.00 0.00 O +HETATM 920 H1 HOH A 307 -21.319 -18.019 -1.382 1.00 0.00 H +HETATM 921 H2 HOH A 307 -22.437 -18.611 -2.213 1.00 0.00 H +HETATM 922 O HOH A 308 9.625 23.582 20.717 1.00 0.00 O +HETATM 923 H1 HOH A 308 9.182 24.430 20.755 1.00 0.00 H +HETATM 924 H2 HOH A 308 10.316 23.643 21.377 1.00 0.00 H +HETATM 925 O HOH A 309 -22.866 13.712 20.143 1.00 0.00 O +HETATM 926 H1 HOH A 309 -23.015 14.648 20.008 1.00 0.00 H +HETATM 927 H2 HOH A 309 -22.031 13.536 19.710 1.00 0.00 H +HETATM 928 O HOH A 310 30.275 2.048 -16.116 1.00 0.00 O +HETATM 929 H1 HOH A 310 29.495 1.960 -15.568 1.00 0.00 H +HETATM 930 H2 HOH A 310 30.105 1.482 -16.868 1.00 0.00 H +HETATM 931 O HOH A 311 -21.208 -24.576 28.544 1.00 0.00 O +HETATM 932 H1 HOH A 311 -21.219 -24.538 27.588 1.00 0.00 H +HETATM 933 H2 HOH A 311 -22.132 -24.569 28.796 1.00 0.00 H +HETATM 934 O HOH A 312 -11.254 19.435 -11.667 1.00 0.00 O +HETATM 935 H1 HOH A 312 -11.658 19.128 -10.856 1.00 0.00 H +HETATM 936 H2 HOH A 312 -11.088 18.637 -12.169 1.00 0.00 H +HETATM 937 O HOH A 313 1.219 29.084 -63.154 1.00 0.00 O +HETATM 938 H1 HOH A 313 1.394 30.016 -63.283 1.00 0.00 H +HETATM 939 H2 HOH A 313 1.069 28.996 -62.212 1.00 0.00 H +HETATM 940 O HOH A 314 -9.767 42.417 -16.410 1.00 0.00 O +HETATM 941 H1 HOH A 314 -10.378 42.921 -15.873 1.00 0.00 H +HETATM 942 H2 HOH A 314 -9.041 42.212 -15.821 1.00 0.00 H +HETATM 943 O HOH A 315 33.514 -21.201 -55.672 1.00 0.00 O +HETATM 944 H1 HOH A 315 33.578 -20.247 -55.703 1.00 0.00 H +HETATM 945 H2 HOH A 315 33.658 -21.481 -56.576 1.00 0.00 H +HETATM 946 O HOH A 316 14.667 24.996 -25.317 1.00 0.00 O +HETATM 947 H1 HOH A 316 14.413 25.829 -25.715 1.00 0.00 H +HETATM 948 H2 HOH A 316 14.860 25.215 -24.405 1.00 0.00 H +HETATM 949 O HOH A 317 -24.701 -8.076 6.580 1.00 0.00 O +HETATM 950 H1 HOH A 317 -24.447 -8.915 6.196 1.00 0.00 H +HETATM 951 H2 HOH A 317 -25.652 -8.043 6.476 1.00 0.00 H +HETATM 952 O HOH A 318 10.947 -1.407 -14.291 1.00 0.00 O +HETATM 953 H1 HOH A 318 10.485 -0.575 -14.399 1.00 0.00 H +HETATM 954 H2 HOH A 318 10.289 -2.074 -14.488 1.00 0.00 H +HETATM 955 O HOH A 319 27.109 8.051 -15.235 1.00 0.00 O +HETATM 956 H1 HOH A 319 26.201 8.343 -15.152 1.00 0.00 H +HETATM 957 H2 HOH A 319 27.354 7.776 -14.352 1.00 0.00 H +HETATM 958 O HOH A 320 31.788 37.518 -2.365 1.00 0.00 O +HETATM 959 H1 HOH A 320 32.344 37.178 -1.663 1.00 0.00 H +HETATM 960 H2 HOH A 320 32.193 37.197 -3.170 1.00 0.00 H +HETATM 961 O HOH A 321 16.644 22.694 40.155 1.00 0.00 O +HETATM 962 H1 HOH A 321 17.542 22.399 40.006 1.00 0.00 H +HETATM 963 H2 HOH A 321 16.549 23.466 39.597 1.00 0.00 H +HETATM 964 O HOH A 322 -26.784 34.214 -5.558 1.00 0.00 O +HETATM 965 H1 HOH A 322 -27.610 33.742 -5.663 1.00 0.00 H +HETATM 966 H2 HOH A 322 -26.745 34.426 -4.625 1.00 0.00 H +HETATM 967 O HOH A 323 -27.437 46.959 0.533 1.00 0.00 O +HETATM 968 H1 HOH A 323 -27.565 47.838 0.889 1.00 0.00 H +HETATM 969 H2 HOH A 323 -27.283 47.099 -0.402 1.00 0.00 H +HETATM 970 O HOH A 324 -60.581 34.604 31.260 1.00 0.00 O +HETATM 971 H1 HOH A 324 -60.485 34.131 30.433 1.00 0.00 H +HETATM 972 H2 HOH A 324 -59.758 35.082 31.360 1.00 0.00 H +HETATM 973 O HOH A 325 19.580 -21.610 20.750 1.00 0.00 O +HETATM 974 H1 HOH A 325 20.303 -21.359 21.324 1.00 0.00 H +HETATM 975 H2 HOH A 325 18.899 -21.924 21.345 1.00 0.00 H +HETATM 976 O HOH A 326 34.057 42.477 -17.257 1.00 0.00 O +HETATM 977 H1 HOH A 326 33.102 42.436 -17.315 1.00 0.00 H +HETATM 978 H2 HOH A 326 34.350 42.526 -18.167 1.00 0.00 H +HETATM 979 O HOH A 327 39.956 22.744 -13.973 1.00 0.00 O +HETATM 980 H1 HOH A 327 39.234 22.318 -14.436 1.00 0.00 H +HETATM 981 H2 HOH A 327 39.624 22.884 -13.087 1.00 0.00 H +HETATM 982 O HOH A 328 21.502 -65.400 -8.752 1.00 0.00 O +HETATM 983 H1 HOH A 328 21.508 -64.478 -8.494 1.00 0.00 H +HETATM 984 H2 HOH A 328 21.256 -65.871 -7.956 1.00 0.00 H +HETATM 985 O HOH A 329 -87.159 -12.967 15.673 1.00 0.00 O +HETATM 986 H1 HOH A 329 -86.763 -13.742 16.071 1.00 0.00 H +HETATM 987 H2 HOH A 329 -86.762 -12.914 14.804 1.00 0.00 H +HETATM 988 O HOH A 330 33.785 -54.124 1.246 1.00 0.00 O +HETATM 989 H1 HOH A 330 34.737 -54.028 1.277 1.00 0.00 H +HETATM 990 H2 HOH A 330 33.627 -55.030 1.512 1.00 0.00 H +HETATM 991 O HOH A 331 33.594 -5.218 17.268 1.00 0.00 O +HETATM 992 H1 HOH A 331 34.439 -5.564 17.557 1.00 0.00 H +HETATM 993 H2 HOH A 331 33.596 -4.306 17.559 1.00 0.00 H +HETATM 994 O HOH A 332 7.757 -86.259 11.913 1.00 0.00 O +HETATM 995 H1 HOH A 332 8.116 -85.392 12.104 1.00 0.00 H +HETATM 996 H2 HOH A 332 8.251 -86.561 11.151 1.00 0.00 H +HETATM 997 O HOH A 333 0.606 -26.555 -47.967 1.00 0.00 O +HETATM 998 H1 HOH A 333 0.478 -27.169 -48.691 1.00 0.00 H +HETATM 999 H2 HOH A 333 -0.156 -26.685 -47.404 1.00 0.00 H +HETATM 1000 O HOH A 334 2.562 12.316 -21.972 1.00 0.00 O +HETATM 1001 H1 HOH A 334 3.107 13.082 -21.792 1.00 0.00 H +HETATM 1002 H2 HOH A 334 1.663 12.632 -21.876 1.00 0.00 H +HETATM 1003 O HOH A 335 -7.957 -15.424 -23.975 1.00 0.00 O +HETATM 1004 H1 HOH A 335 -7.852 -15.385 -24.925 1.00 0.00 H +HETATM 1005 H2 HOH A 335 -8.858 -15.721 -23.845 1.00 0.00 H +HETATM 1006 O HOH A 336 25.982 10.343 12.462 1.00 0.00 O +HETATM 1007 H1 HOH A 336 26.372 9.477 12.341 1.00 0.00 H +HETATM 1008 H2 HOH A 336 25.326 10.218 13.147 1.00 0.00 H +HETATM 1009 O HOH A 337 -12.242 14.403 -12.389 1.00 0.00 O +HETATM 1010 H1 HOH A 337 -11.967 13.569 -12.008 1.00 0.00 H +HETATM 1011 H2 HOH A 337 -12.936 14.715 -11.808 1.00 0.00 H +HETATM 1012 O HOH A 338 -45.720 -15.827 -61.156 1.00 0.00 O +HETATM 1013 H1 HOH A 338 -45.680 -14.892 -61.353 1.00 0.00 H +HETATM 1014 H2 HOH A 338 -45.165 -15.934 -60.383 1.00 0.00 H +HETATM 1015 O HOH A 339 0.179 15.893 9.267 1.00 0.00 O +HETATM 1016 H1 HOH A 339 0.935 15.306 9.295 1.00 0.00 H +HETATM 1017 H2 HOH A 339 0.318 16.427 8.485 1.00 0.00 H +HETATM 1018 O HOH A 340 0.507 -40.298 -31.858 1.00 0.00 O +HETATM 1019 H1 HOH A 340 -0.196 -40.860 -31.531 1.00 0.00 H +HETATM 1020 H2 HOH A 340 0.923 -39.951 -31.069 1.00 0.00 H +HETATM 1021 O HOH A 341 2.062 -21.445 15.639 1.00 0.00 O +HETATM 1022 H1 HOH A 341 2.688 -22.136 15.853 1.00 0.00 H +HETATM 1023 H2 HOH A 341 1.210 -21.882 15.652 1.00 0.00 H +HETATM 1024 O HOH A 342 -17.767 7.366 4.337 1.00 0.00 O +HETATM 1025 H1 HOH A 342 -17.780 8.319 4.419 1.00 0.00 H +HETATM 1026 H2 HOH A 342 -18.534 7.072 4.827 1.00 0.00 H +HETATM 1027 O HOH A 343 -11.955 48.161 6.676 1.00 0.00 O +HETATM 1028 H1 HOH A 343 -11.401 48.055 5.903 1.00 0.00 H +HETATM 1029 H2 HOH A 343 -12.834 47.932 6.374 1.00 0.00 H +HETATM 1030 O HOH A 344 34.558 10.024 -62.471 1.00 0.00 O +HETATM 1031 H1 HOH A 344 33.734 9.747 -62.871 1.00 0.00 H +HETATM 1032 H2 HOH A 344 34.694 9.409 -61.750 1.00 0.00 H +HETATM 1033 O HOH A 345 17.794 -0.782 -38.901 1.00 0.00 O +HETATM 1034 H1 HOH A 345 17.033 -1.287 -38.615 1.00 0.00 H +HETATM 1035 H2 HOH A 345 18.086 -1.220 -39.700 1.00 0.00 H +HETATM 1036 O HOH A 346 -24.758 -73.145 -0.175 1.00 0.00 O +HETATM 1037 H1 HOH A 346 -24.383 -73.711 -0.850 1.00 0.00 H +HETATM 1038 H2 HOH A 346 -24.030 -72.970 0.423 1.00 0.00 H +HETATM 1039 O HOH A 347 -26.801 16.538 -10.217 1.00 0.00 O +HETATM 1040 H1 HOH A 347 -26.737 17.465 -10.448 1.00 0.00 H +HETATM 1041 H2 HOH A 347 -25.951 16.327 -9.831 1.00 0.00 H +HETATM 1042 O HOH A 348 -28.288 -15.873 -2.187 1.00 0.00 O +HETATM 1043 H1 HOH A 348 -27.438 -15.787 -1.756 1.00 0.00 H +HETATM 1044 H2 HOH A 348 -28.670 -14.996 -2.142 1.00 0.00 H +HETATM 1045 O HOH A 349 -8.114 36.405 45.680 1.00 0.00 O +HETATM 1046 H1 HOH A 349 -8.124 37.244 45.220 1.00 0.00 H +HETATM 1047 H2 HOH A 349 -7.267 36.386 46.126 1.00 0.00 H +HETATM 1048 O HOH A 350 -1.118 9.220 -1.029 1.00 0.00 O +HETATM 1049 H1 HOH A 350 -0.714 10.036 -1.324 1.00 0.00 H +HETATM 1050 H2 HOH A 350 -0.875 9.153 -0.105 1.00 0.00 H +HETATM 1051 O HOH A 351 -32.356 -37.807 51.169 1.00 0.00 O +HETATM 1052 H1 HOH A 351 -32.754 -38.669 51.051 1.00 0.00 H +HETATM 1053 H2 HOH A 351 -32.883 -37.223 50.624 1.00 0.00 H +HETATM 1054 O HOH A 352 36.550 28.369 50.158 1.00 0.00 O +HETATM 1055 H1 HOH A 352 36.121 28.936 50.799 1.00 0.00 H +HETATM 1056 H2 HOH A 352 36.539 27.501 50.560 1.00 0.00 H +HETATM 1057 O HOH A 353 12.534 -41.132 -51.474 1.00 0.00 O +HETATM 1058 H1 HOH A 353 13.450 -41.365 -51.321 1.00 0.00 H +HETATM 1059 H2 HOH A 353 12.157 -41.054 -50.598 1.00 0.00 H +HETATM 1060 O HOH A 354 -80.098 3.265 16.235 1.00 0.00 O +HETATM 1061 H1 HOH A 354 -80.173 2.409 16.658 1.00 0.00 H +HETATM 1062 H2 HOH A 354 -79.921 3.872 16.954 1.00 0.00 H +HETATM 1063 O HOH A 355 29.500 33.391 8.453 1.00 0.00 O +HETATM 1064 H1 HOH A 355 28.714 32.954 8.783 1.00 0.00 H +HETATM 1065 H2 HOH A 355 29.297 34.324 8.509 1.00 0.00 H +HETATM 1066 O HOH A 356 -5.166 5.511 -42.165 1.00 0.00 O +HETATM 1067 H1 HOH A 356 -5.965 4.989 -42.097 1.00 0.00 H +HETATM 1068 H2 HOH A 356 -5.190 5.873 -43.051 1.00 0.00 H +HETATM 1069 O HOH A 357 16.652 28.928 38.834 1.00 0.00 O +HETATM 1070 H1 HOH A 357 17.307 28.562 38.239 1.00 0.00 H +HETATM 1071 H2 HOH A 357 16.459 28.216 39.445 1.00 0.00 H +HETATM 1072 O HOH A 358 -12.605 7.050 -10.041 1.00 0.00 O +HETATM 1073 H1 HOH A 358 -11.866 7.531 -10.412 1.00 0.00 H +HETATM 1074 H2 HOH A 358 -12.540 6.176 -10.426 1.00 0.00 H +HETATM 1075 O HOH A 359 2.533 31.623 -12.762 1.00 0.00 O +HETATM 1076 H1 HOH A 359 1.987 31.187 -12.108 1.00 0.00 H +HETATM 1077 H2 HOH A 359 2.924 32.361 -12.295 1.00 0.00 H +HETATM 1078 O HOH A 360 59.374 4.416 29.766 1.00 0.00 O +HETATM 1079 H1 HOH A 360 58.912 5.037 30.329 1.00 0.00 H +HETATM 1080 H2 HOH A 360 59.230 3.565 30.179 1.00 0.00 H +HETATM 1081 O HOH A 361 9.473 -18.441 68.181 1.00 0.00 O +HETATM 1082 H1 HOH A 361 10.374 -18.693 68.385 1.00 0.00 H +HETATM 1083 H2 HOH A 361 9.510 -18.130 67.277 1.00 0.00 H +HETATM 1084 O HOH A 362 49.469 3.239 -5.118 1.00 0.00 O +HETATM 1085 H1 HOH A 362 49.552 2.467 -4.558 1.00 0.00 H +HETATM 1086 H2 HOH A 362 48.545 3.481 -5.058 1.00 0.00 H +HETATM 1087 O HOH A 363 -6.654 -15.417 -7.206 1.00 0.00 O +HETATM 1088 H1 HOH A 363 -6.632 -16.111 -6.547 1.00 0.00 H +HETATM 1089 H2 HOH A 363 -6.144 -14.704 -6.821 1.00 0.00 H +HETATM 1090 O HOH A 364 27.886 11.507 -33.837 1.00 0.00 O +HETATM 1091 H1 HOH A 364 28.156 11.586 -34.752 1.00 0.00 H +HETATM 1092 H2 HOH A 364 28.332 10.720 -33.522 1.00 0.00 H +HETATM 1093 O HOH A 365 -18.869 49.089 42.015 1.00 0.00 O +HETATM 1094 H1 HOH A 365 -18.997 48.599 41.202 1.00 0.00 H +HETATM 1095 H2 HOH A 365 -18.234 49.768 41.788 1.00 0.00 H +HETATM 1096 O HOH A 366 -27.005 -2.060 -14.905 1.00 0.00 O +HETATM 1097 H1 HOH A 366 -27.692 -2.720 -14.995 1.00 0.00 H +HETATM 1098 H2 HOH A 366 -26.230 -2.464 -15.297 1.00 0.00 H +HETATM 1099 O HOH A 367 19.315 31.555 -19.690 1.00 0.00 O +HETATM 1100 H1 HOH A 367 19.847 31.486 -20.483 1.00 0.00 H +HETATM 1101 H2 HOH A 367 18.848 32.386 -19.786 1.00 0.00 H +HETATM 1102 O HOH A 368 -2.724 -3.586 -32.759 1.00 0.00 O +HETATM 1103 H1 HOH A 368 -2.167 -2.848 -33.006 1.00 0.00 H +HETATM 1104 H2 HOH A 368 -2.865 -4.064 -33.576 1.00 0.00 H +HETATM 1105 O HOH A 369 1.741 -4.295 -3.008 1.00 0.00 O +HETATM 1106 H1 HOH A 369 2.129 -4.072 -3.854 1.00 0.00 H +HETATM 1107 H2 HOH A 369 1.920 -5.229 -2.901 1.00 0.00 H +HETATM 1108 O HOH A 370 -22.339 14.269 -8.531 1.00 0.00 O +HETATM 1109 H1 HOH A 370 -22.308 13.312 -8.540 1.00 0.00 H +HETATM 1110 H2 HOH A 370 -21.904 14.516 -7.715 1.00 0.00 H +HETATM 1111 O HOH A 371 -13.568 0.311 43.524 1.00 0.00 O +HETATM 1112 H1 HOH A 371 -13.195 1.142 43.819 1.00 0.00 H +HETATM 1113 H2 HOH A 371 -14.198 0.077 44.205 1.00 0.00 H +HETATM 1114 O HOH A 372 -12.370 -69.040 6.222 1.00 0.00 O +HETATM 1115 H1 HOH A 372 -13.028 -69.610 5.825 1.00 0.00 H +HETATM 1116 H2 HOH A 372 -12.423 -68.227 5.719 1.00 0.00 H +HETATM 1117 O HOH A 373 -26.583 36.523 -56.636 1.00 0.00 O +HETATM 1118 H1 HOH A 373 -26.659 35.800 -56.014 1.00 0.00 H +HETATM 1119 H2 HOH A 373 -25.763 36.357 -57.100 1.00 0.00 H +HETATM 1120 O HOH A 374 -8.126 6.871 -11.243 1.00 0.00 O +HETATM 1121 H1 HOH A 374 -8.060 6.069 -10.725 1.00 0.00 H +HETATM 1122 H2 HOH A 374 -7.453 6.778 -11.916 1.00 0.00 H +HETATM 1123 O HOH A 375 25.573 -11.637 12.053 1.00 0.00 O +HETATM 1124 H1 HOH A 375 25.970 -12.503 12.144 1.00 0.00 H +HETATM 1125 H2 HOH A 375 24.887 -11.615 12.720 1.00 0.00 H +HETATM 1126 O HOH A 376 4.787 -45.726 26.377 1.00 0.00 O +HETATM 1127 H1 HOH A 376 4.171 -45.103 26.762 1.00 0.00 H +HETATM 1128 H2 HOH A 376 4.347 -46.040 25.586 1.00 0.00 H +HETATM 1129 O HOH A 377 21.914 -23.333 -19.361 1.00 0.00 O +HETATM 1130 H1 HOH A 377 21.213 -22.939 -18.843 1.00 0.00 H +HETATM 1131 H2 HOH A 377 22.644 -23.423 -18.749 1.00 0.00 H +HETATM 1132 O HOH A 378 -3.733 -34.083 12.624 1.00 0.00 O +HETATM 1133 H1 HOH A 378 -3.150 -33.670 13.261 1.00 0.00 H +HETATM 1134 H2 HOH A 378 -4.605 -34.005 13.011 1.00 0.00 H +HETATM 1135 O HOH A 379 28.182 -9.470 26.070 1.00 0.00 O +HETATM 1136 H1 HOH A 379 29.015 -9.729 26.463 1.00 0.00 H +HETATM 1137 H2 HOH A 379 27.962 -8.642 26.497 1.00 0.00 H +HETATM 1138 O HOH A 380 -40.465 1.302 48.304 1.00 0.00 O +HETATM 1139 H1 HOH A 380 -40.850 1.520 49.152 1.00 0.00 H +HETATM 1140 H2 HOH A 380 -40.278 2.149 47.900 1.00 0.00 H +HETATM 1141 O HOH A 381 2.402 22.101 -13.114 1.00 0.00 O +HETATM 1142 H1 HOH A 381 2.445 22.110 -12.158 1.00 0.00 H +HETATM 1143 H2 HOH A 381 1.781 21.401 -13.319 1.00 0.00 H +HETATM 1144 O HOH A 382 1.473 -28.259 65.369 1.00 0.00 O +HETATM 1145 H1 HOH A 382 2.196 -28.807 65.672 1.00 0.00 H +HETATM 1146 H2 HOH A 382 0.890 -28.192 66.125 1.00 0.00 H +HETATM 1147 O HOH A 383 -15.977 9.391 42.653 1.00 0.00 O +HETATM 1148 H1 HOH A 383 -16.922 9.478 42.779 1.00 0.00 H +HETATM 1149 H2 HOH A 383 -15.728 8.651 43.207 1.00 0.00 H +HETATM 1150 O HOH A 384 -14.785 11.678 -7.108 1.00 0.00 O +HETATM 1151 H1 HOH A 384 -14.203 11.636 -7.866 1.00 0.00 H +HETATM 1152 H2 HOH A 384 -15.285 10.863 -7.144 1.00 0.00 H +HETATM 1153 O HOH A 385 67.819 22.561 57.946 1.00 0.00 O +HETATM 1154 H1 HOH A 385 67.461 22.145 57.161 1.00 0.00 H +HETATM 1155 H2 HOH A 385 68.441 21.922 58.293 1.00 0.00 H +HETATM 1156 O HOH A 386 21.452 -0.091 26.003 1.00 0.00 O +HETATM 1157 H1 HOH A 386 20.741 0.192 26.578 1.00 0.00 H +HETATM 1158 H2 HOH A 386 21.280 0.354 25.173 1.00 0.00 H +HETATM 1159 O HOH A 387 -48.605 -10.766 -18.924 1.00 0.00 O +HETATM 1160 H1 HOH A 387 -48.793 -10.886 -17.993 1.00 0.00 H +HETATM 1161 H2 HOH A 387 -48.027 -11.496 -19.147 1.00 0.00 H +HETATM 1162 O HOH A 388 9.901 29.073 23.222 1.00 0.00 O +HETATM 1163 H1 HOH A 388 10.633 29.006 23.836 1.00 0.00 H +HETATM 1164 H2 HOH A 388 10.181 29.731 22.586 1.00 0.00 H +HETATM 1165 O HOH A 389 -20.254 53.504 5.896 1.00 0.00 O +HETATM 1166 H1 HOH A 389 -20.479 53.538 6.826 1.00 0.00 H +HETATM 1167 H2 HOH A 389 -19.902 52.624 5.766 1.00 0.00 H +HETATM 1168 O HOH A 390 -16.332 15.333 36.995 1.00 0.00 O +HETATM 1169 H1 HOH A 390 -16.499 15.985 36.314 1.00 0.00 H +HETATM 1170 H2 HOH A 390 -15.428 15.493 37.264 1.00 0.00 H +HETATM 1171 O HOH A 391 -16.180 -2.311 39.983 1.00 0.00 O +HETATM 1172 H1 HOH A 391 -15.954 -1.509 40.453 1.00 0.00 H +HETATM 1173 H2 HOH A 391 -17.031 -2.126 39.585 1.00 0.00 H +HETATM 1174 O HOH A 392 25.526 -2.861 -15.952 1.00 0.00 O +HETATM 1175 H1 HOH A 392 25.546 -3.058 -16.889 1.00 0.00 H +HETATM 1176 H2 HOH A 392 25.646 -3.710 -15.527 1.00 0.00 H +HETATM 1177 O HOH A 393 19.390 -49.262 7.970 1.00 0.00 O +HETATM 1178 H1 HOH A 393 20.082 -49.059 8.599 1.00 0.00 H +HETATM 1179 H2 HOH A 393 19.089 -50.136 8.218 1.00 0.00 H +HETATM 1180 O HOH A 394 7.118 -11.952 -23.466 1.00 0.00 O +HETATM 1181 H1 HOH A 394 7.794 -12.140 -24.118 1.00 0.00 H +HETATM 1182 H2 HOH A 394 6.334 -12.386 -23.802 1.00 0.00 H +HETATM 1183 O HOH A 395 1.513 7.594 20.382 1.00 0.00 O +HETATM 1184 H1 HOH A 395 1.865 6.733 20.608 1.00 0.00 H +HETATM 1185 H2 HOH A 395 2.215 8.019 19.890 1.00 0.00 H +HETATM 1186 O HOH A 396 30.830 -3.586 23.460 1.00 0.00 O +HETATM 1187 H1 HOH A 396 30.514 -4.177 24.144 1.00 0.00 H +HETATM 1188 H2 HOH A 396 30.035 -3.232 23.062 1.00 0.00 H +HETATM 1189 O HOH A 397 -0.896 -25.944 -8.311 1.00 0.00 O +HETATM 1190 H1 HOH A 397 -1.430 -25.185 -8.076 1.00 0.00 H +HETATM 1191 H2 HOH A 397 -0.904 -25.955 -9.268 1.00 0.00 H +HETATM 1192 O HOH A 398 5.743 17.949 30.978 1.00 0.00 O +HETATM 1193 H1 HOH A 398 5.002 18.223 31.518 1.00 0.00 H +HETATM 1194 H2 HOH A 398 6.079 17.164 31.411 1.00 0.00 H +HETATM 1195 O HOH A 399 36.502 -18.797 -27.707 1.00 0.00 O +HETATM 1196 H1 HOH A 399 36.928 -19.058 -28.524 1.00 0.00 H +HETATM 1197 H2 HOH A 399 36.787 -17.895 -27.565 1.00 0.00 H +HETATM 1198 O HOH A 400 18.032 4.987 -51.462 1.00 0.00 O +HETATM 1199 H1 HOH A 400 18.469 5.207 -50.640 1.00 0.00 H +HETATM 1200 H2 HOH A 400 18.470 5.528 -52.119 1.00 0.00 H +HETATM 1201 O HOH A 401 38.681 14.532 -29.862 1.00 0.00 O +HETATM 1202 H1 HOH A 401 37.791 14.179 -29.841 1.00 0.00 H +HETATM 1203 H2 HOH A 401 38.708 15.157 -29.138 1.00 0.00 H +HETATM 1204 O HOH A 402 13.652 -26.745 -1.843 1.00 0.00 O +HETATM 1205 H1 HOH A 402 14.050 -25.995 -1.401 1.00 0.00 H +HETATM 1206 H2 HOH A 402 12.764 -26.457 -2.054 1.00 0.00 H +HETATM 1207 O HOH A 403 60.967 38.218 -4.745 1.00 0.00 O +HETATM 1208 H1 HOH A 403 60.085 38.041 -4.418 1.00 0.00 H +HETATM 1209 H2 HOH A 403 60.828 38.676 -5.574 1.00 0.00 H +HETATM 1210 O HOH A 404 -34.589 -23.557 36.435 1.00 0.00 O +HETATM 1211 H1 HOH A 404 -34.900 -24.403 36.757 1.00 0.00 H +HETATM 1212 H2 HOH A 404 -34.683 -23.612 35.484 1.00 0.00 H +HETATM 1213 O HOH A 405 12.937 -37.580 -23.506 1.00 0.00 O +HETATM 1214 H1 HOH A 405 13.158 -37.435 -22.586 1.00 0.00 H +HETATM 1215 H2 HOH A 405 12.024 -37.302 -23.581 1.00 0.00 H +HETATM 1216 O HOH A 406 17.336 -22.737 -25.007 1.00 0.00 O +HETATM 1217 H1 HOH A 406 17.342 -22.883 -25.953 1.00 0.00 H +HETATM 1218 H2 HOH A 406 16.464 -22.387 -24.824 1.00 0.00 H +HETATM 1219 O HOH A 407 -48.315 7.039 31.023 1.00 0.00 O +HETATM 1220 H1 HOH A 407 -48.356 7.975 30.826 1.00 0.00 H +HETATM 1221 H2 HOH A 407 -48.427 6.988 31.972 1.00 0.00 H +HETATM 1222 O HOH A 408 11.029 -23.782 1.440 1.00 0.00 O +HETATM 1223 H1 HOH A 408 11.244 -24.714 1.470 1.00 0.00 H +HETATM 1224 H2 HOH A 408 10.088 -23.759 1.264 1.00 0.00 H +HETATM 1225 O HOH A 409 -25.725 -48.026 21.858 1.00 0.00 O +HETATM 1226 H1 HOH A 409 -26.650 -47.797 21.943 1.00 0.00 H +HETATM 1227 H2 HOH A 409 -25.263 -47.343 22.345 1.00 0.00 H +HETATM 1228 O HOH A 410 -33.779 19.242 -13.777 1.00 0.00 O +HETATM 1229 H1 HOH A 410 -34.543 19.371 -14.339 1.00 0.00 H +HETATM 1230 H2 HOH A 410 -34.076 19.507 -12.906 1.00 0.00 H +HETATM 1231 O HOH A 411 19.776 6.887 46.077 1.00 0.00 O +HETATM 1232 H1 HOH A 411 20.367 6.135 46.110 1.00 0.00 H +HETATM 1233 H2 HOH A 411 20.343 7.629 45.867 1.00 0.00 H +HETATM 1234 O HOH A 412 -20.298 4.583 14.898 1.00 0.00 O +HETATM 1235 H1 HOH A 412 -21.079 4.053 15.056 1.00 0.00 H +HETATM 1236 H2 HOH A 412 -20.036 4.362 14.004 1.00 0.00 H +HETATM 1237 O HOH A 413 24.811 -4.648 3.684 1.00 0.00 O +HETATM 1238 H1 HOH A 413 24.755 -4.036 4.418 1.00 0.00 H +HETATM 1239 H2 HOH A 413 24.504 -5.481 4.042 1.00 0.00 H +HETATM 1240 O HOH A 414 18.938 25.449 -7.716 1.00 0.00 O +HETATM 1241 H1 HOH A 414 19.328 25.245 -8.566 1.00 0.00 H +HETATM 1242 H2 HOH A 414 18.912 24.609 -7.256 1.00 0.00 H +HETATM 1243 O HOH A 415 19.419 -4.180 -1.379 1.00 0.00 O +HETATM 1244 H1 HOH A 415 18.991 -3.998 -0.542 1.00 0.00 H +HETATM 1245 H2 HOH A 415 20.337 -3.953 -1.233 1.00 0.00 H +HETATM 1246 O HOH A 416 42.650 -8.489 49.690 1.00 0.00 O +HETATM 1247 H1 HOH A 416 41.999 -7.804 49.541 1.00 0.00 H +HETATM 1248 H2 HOH A 416 43.366 -8.045 50.144 1.00 0.00 H +HETATM 1249 O HOH A 417 35.038 -54.018 -62.891 1.00 0.00 O +HETATM 1250 H1 HOH A 417 34.214 -54.259 -63.314 1.00 0.00 H +HETATM 1251 H2 HOH A 417 35.495 -54.850 -62.766 1.00 0.00 H +HETATM 1252 O HOH A 418 21.628 4.397 -2.579 1.00 0.00 O +HETATM 1253 H1 HOH A 418 22.557 4.482 -2.366 1.00 0.00 H +HETATM 1254 H2 HOH A 418 21.176 4.543 -1.748 1.00 0.00 H +HETATM 1255 O HOH A 419 41.462 -32.093 -35.185 1.00 0.00 O +HETATM 1256 H1 HOH A 419 41.302 -32.582 -34.378 1.00 0.00 H +HETATM 1257 H2 HOH A 419 40.589 -31.903 -35.528 1.00 0.00 H +HETATM 1258 O HOH A 420 69.388 -3.743 -38.087 1.00 0.00 O +HETATM 1259 H1 HOH A 420 68.800 -4.414 -37.743 1.00 0.00 H +HETATM 1260 H2 HOH A 420 69.464 -3.945 -39.020 1.00 0.00 H +HETATM 1261 O HOH A 421 6.896 -19.380 16.275 1.00 0.00 O +HETATM 1262 H1 HOH A 421 6.322 -19.745 15.601 1.00 0.00 H +HETATM 1263 H2 HOH A 421 7.756 -19.336 15.859 1.00 0.00 H +HETATM 1264 O HOH A 422 -20.756 -3.609 30.816 1.00 0.00 O +HETATM 1265 H1 HOH A 422 -20.095 -3.931 30.203 1.00 0.00 H +HETATM 1266 H2 HOH A 422 -21.574 -4.008 30.519 1.00 0.00 H +HETATM 1267 O HOH A 423 -2.594 -42.554 35.981 1.00 0.00 O +HETATM 1268 H1 HOH A 423 -2.910 -43.225 35.375 1.00 0.00 H +HETATM 1269 H2 HOH A 423 -3.358 -42.001 36.146 1.00 0.00 H +HETATM 1270 O HOH A 424 3.231 -31.528 42.401 1.00 0.00 O +HETATM 1271 H1 HOH A 424 2.926 -30.931 41.718 1.00 0.00 H +HETATM 1272 H2 HOH A 424 4.185 -31.503 42.335 1.00 0.00 H +HETATM 1273 O HOH A 425 29.604 18.284 -2.403 1.00 0.00 O +HETATM 1274 H1 HOH A 425 30.015 18.325 -1.540 1.00 0.00 H +HETATM 1275 H2 HOH A 425 28.719 17.963 -2.233 1.00 0.00 H +HETATM 1276 O HOH A 426 -31.027 -6.188 12.137 1.00 0.00 O +HETATM 1277 H1 HOH A 426 -31.015 -6.171 13.094 1.00 0.00 H +HETATM 1278 H2 HOH A 426 -31.905 -6.495 11.913 1.00 0.00 H +HETATM 1279 O HOH A 427 -12.698 20.415 -7.871 1.00 0.00 O +HETATM 1280 H1 HOH A 427 -12.264 21.197 -7.530 1.00 0.00 H +HETATM 1281 H2 HOH A 427 -13.006 20.672 -8.741 1.00 0.00 H +HETATM 1282 O HOH A 428 -5.844 25.528 1.704 1.00 0.00 O +HETATM 1283 H1 HOH A 428 -6.467 25.923 1.095 1.00 0.00 H +HETATM 1284 H2 HOH A 428 -6.255 25.622 2.563 1.00 0.00 H +HETATM 1285 O HOH A 429 10.386 -9.415 18.385 1.00 0.00 O +HETATM 1286 H1 HOH A 429 10.953 -8.647 18.314 1.00 0.00 H +HETATM 1287 H2 HOH A 429 9.534 -9.063 18.642 1.00 0.00 H +HETATM 1288 O HOH A 430 10.876 44.888 8.219 1.00 0.00 O +HETATM 1289 H1 HOH A 430 10.328 45.657 8.375 1.00 0.00 H +HETATM 1290 H2 HOH A 430 10.276 44.233 7.862 1.00 0.00 H +HETATM 1291 O HOH A 431 24.941 30.854 -16.134 1.00 0.00 O +HETATM 1292 H1 HOH A 431 24.070 30.531 -16.365 1.00 0.00 H +HETATM 1293 H2 HOH A 431 24.786 31.470 -15.417 1.00 0.00 H +HETATM 1294 O HOH A 432 2.997 5.121 -3.921 1.00 0.00 O +HETATM 1295 H1 HOH A 432 3.809 4.672 -4.158 1.00 0.00 H +HETATM 1296 H2 HOH A 432 2.332 4.730 -4.487 1.00 0.00 H +HETATM 1297 O HOH A 433 31.555 -20.155 -16.490 1.00 0.00 O +HETATM 1298 H1 HOH A 433 31.793 -21.082 -16.467 1.00 0.00 H +HETATM 1299 H2 HOH A 433 30.764 -20.096 -15.954 1.00 0.00 H +HETATM 1300 O HOH A 434 15.635 -18.529 -24.157 1.00 0.00 O +HETATM 1301 H1 HOH A 434 16.202 -18.434 -23.392 1.00 0.00 H +HETATM 1302 H2 HOH A 434 15.090 -19.291 -23.959 1.00 0.00 H +HETATM 1303 O HOH A 435 -26.159 5.917 -5.114 1.00 0.00 O +HETATM 1304 H1 HOH A 435 -25.864 6.200 -4.248 1.00 0.00 H +HETATM 1305 H2 HOH A 435 -25.490 5.297 -5.404 1.00 0.00 H +HETATM 1306 O HOH A 436 14.269 16.654 37.066 1.00 0.00 O +HETATM 1307 H1 HOH A 436 15.136 16.324 36.830 1.00 0.00 H +HETATM 1308 H2 HOH A 436 13.721 15.871 37.122 1.00 0.00 H +HETATM 1309 O HOH A 437 37.361 5.516 19.406 1.00 0.00 O +HETATM 1310 H1 HOH A 437 38.307 5.506 19.553 1.00 0.00 H +HETATM 1311 H2 HOH A 437 37.242 6.099 18.656 1.00 0.00 H +HETATM 1312 O HOH A 438 -36.146 -46.585 19.015 1.00 0.00 O +HETATM 1313 H1 HOH A 438 -36.488 -47.088 19.755 1.00 0.00 H +HETATM 1314 H2 HOH A 438 -36.600 -45.744 19.066 1.00 0.00 H +HETATM 1315 O HOH A 439 -19.049 -29.629 38.080 1.00 0.00 O +HETATM 1316 H1 HOH A 439 -18.560 -29.818 37.279 1.00 0.00 H +HETATM 1317 H2 HOH A 439 -18.910 -30.398 38.633 1.00 0.00 H +HETATM 1318 O HOH A 440 0.395 81.351 25.538 1.00 0.00 O +HETATM 1319 H1 HOH A 440 0.732 82.148 25.947 1.00 0.00 H +HETATM 1320 H2 HOH A 440 1.112 81.044 24.983 1.00 0.00 H +HETATM 1321 O HOH A 441 9.517 -10.649 16.153 1.00 0.00 O +HETATM 1322 H1 HOH A 441 9.586 -11.556 16.451 1.00 0.00 H +HETATM 1323 H2 HOH A 441 9.754 -10.125 16.918 1.00 0.00 H +HETATM 1324 O HOH A 442 -16.283 -32.467 -1.273 1.00 0.00 O +HETATM 1325 H1 HOH A 442 -15.944 -32.966 -2.016 1.00 0.00 H +HETATM 1326 H2 HOH A 442 -16.268 -31.557 -1.569 1.00 0.00 H +HETATM 1327 O HOH A 443 -5.613 -79.758 3.055 1.00 0.00 O +HETATM 1328 H1 HOH A 443 -5.580 -78.858 3.378 1.00 0.00 H +HETATM 1329 H2 HOH A 443 -6.329 -79.759 2.419 1.00 0.00 H +HETATM 1330 O HOH A 444 2.945 -26.616 14.134 1.00 0.00 O +HETATM 1331 H1 HOH A 444 2.466 -27.176 14.744 1.00 0.00 H +HETATM 1332 H2 HOH A 444 2.623 -25.733 14.315 1.00 0.00 H +HETATM 1333 O HOH A 445 -18.083 -35.550 16.260 1.00 0.00 O +HETATM 1334 H1 HOH A 445 -18.100 -36.241 16.922 1.00 0.00 H +HETATM 1335 H2 HOH A 445 -17.182 -35.226 16.275 1.00 0.00 H +HETATM 1336 O HOH A 446 9.514 -6.663 -10.208 1.00 0.00 O +HETATM 1337 H1 HOH A 446 8.942 -6.549 -9.448 1.00 0.00 H +HETATM 1338 H2 HOH A 446 9.609 -5.783 -10.572 1.00 0.00 H +HETATM 1339 O HOH A 447 8.915 75.755 20.458 1.00 0.00 O +HETATM 1340 H1 HOH A 447 8.938 76.546 19.920 1.00 0.00 H +HETATM 1341 H2 HOH A 447 8.027 75.732 20.815 1.00 0.00 H +HETATM 1342 O HOH A 448 10.792 15.485 -10.666 1.00 0.00 O +HETATM 1343 H1 HOH A 448 10.483 16.389 -10.607 1.00 0.00 H +HETATM 1344 H2 HOH A 448 10.305 15.020 -9.986 1.00 0.00 H +HETATM 1345 O HOH A 449 -38.240 13.116 -1.667 1.00 0.00 O +HETATM 1346 H1 HOH A 449 -38.347 13.154 -2.618 1.00 0.00 H +HETATM 1347 H2 HOH A 449 -38.130 14.029 -1.402 1.00 0.00 H +HETATM 1348 O HOH A 450 57.413 -37.980 -34.742 1.00 0.00 O +HETATM 1349 H1 HOH A 450 57.378 -37.145 -34.276 1.00 0.00 H +HETATM 1350 H2 HOH A 450 57.197 -37.758 -35.648 1.00 0.00 H +HETATM 1351 O HOH A 451 32.003 54.501 26.976 1.00 0.00 O +HETATM 1352 H1 HOH A 451 31.898 55.273 27.533 1.00 0.00 H +HETATM 1353 H2 HOH A 451 31.256 53.944 27.194 1.00 0.00 H +HETATM 1354 O HOH A 452 -30.034 -39.813 -22.283 1.00 0.00 O +HETATM 1355 H1 HOH A 452 -29.582 -40.499 -22.775 1.00 0.00 H +HETATM 1356 H2 HOH A 452 -30.964 -40.008 -22.398 1.00 0.00 H +HETATM 1357 O HOH A 453 11.960 15.582 49.184 1.00 0.00 O +HETATM 1358 H1 HOH A 453 12.731 15.815 49.700 1.00 0.00 H +HETATM 1359 H2 HOH A 453 11.836 16.323 48.590 1.00 0.00 H +HETATM 1360 O HOH A 454 -23.338 60.719 -3.960 1.00 0.00 O +HETATM 1361 H1 HOH A 454 -22.682 60.119 -4.316 1.00 0.00 H +HETATM 1362 H2 HOH A 454 -23.008 61.591 -4.176 1.00 0.00 H +HETATM 1363 O HOH A 455 51.828 -10.942 48.921 1.00 0.00 O +HETATM 1364 H1 HOH A 455 52.450 -10.707 48.233 1.00 0.00 H +HETATM 1365 H2 HOH A 455 52.184 -10.540 49.714 1.00 0.00 H +HETATM 1366 O HOH A 456 14.257 4.282 1.742 1.00 0.00 O +HETATM 1367 H1 HOH A 456 14.436 3.342 1.759 1.00 0.00 H +HETATM 1368 H2 HOH A 456 13.320 4.345 1.553 1.00 0.00 H +HETATM 1369 O HOH A 457 35.612 -42.350 -17.047 1.00 0.00 O +HETATM 1370 H1 HOH A 457 35.009 -42.971 -17.455 1.00 0.00 H +HETATM 1371 H2 HOH A 457 36.464 -42.785 -17.079 1.00 0.00 H +HETATM 1372 O HOH A 458 -3.279 31.275 -46.385 1.00 0.00 O +HETATM 1373 H1 HOH A 458 -2.734 31.957 -45.991 1.00 0.00 H +HETATM 1374 H2 HOH A 458 -2.666 30.734 -46.882 1.00 0.00 H +HETATM 1375 O HOH A 459 5.943 -14.139 16.423 1.00 0.00 O +HETATM 1376 H1 HOH A 459 6.706 -13.892 15.901 1.00 0.00 H +HETATM 1377 H2 HOH A 459 6.161 -15.004 16.771 1.00 0.00 H +HETATM 1378 O HOH A 460 24.700 -69.900 -43.548 1.00 0.00 O +HETATM 1379 H1 HOH A 460 23.971 -69.684 -42.966 1.00 0.00 H +HETATM 1380 H2 HOH A 460 25.174 -69.075 -43.654 1.00 0.00 H +HETATM 1381 O HOH A 461 0.953 25.893 -31.564 1.00 0.00 O +HETATM 1382 H1 HOH A 461 0.131 25.408 -31.639 1.00 0.00 H +HETATM 1383 H2 HOH A 461 0.714 26.701 -31.110 1.00 0.00 H +HETATM 1384 O HOH A 462 20.744 41.693 -33.321 1.00 0.00 O +HETATM 1385 H1 HOH A 462 21.683 41.626 -33.493 1.00 0.00 H +HETATM 1386 H2 HOH A 462 20.376 40.885 -33.678 1.00 0.00 H +HETATM 1387 O HOH A 463 -3.649 -13.745 -20.272 1.00 0.00 O +HETATM 1388 H1 HOH A 463 -4.135 -14.175 -20.975 1.00 0.00 H +HETATM 1389 H2 HOH A 463 -4.266 -13.713 -19.540 1.00 0.00 H +HETATM 1390 O HOH A 464 -2.746 0.805 -8.282 1.00 0.00 O +HETATM 1391 H1 HOH A 464 -3.266 0.465 -7.553 1.00 0.00 H +HETATM 1392 H2 HOH A 464 -3.141 0.414 -9.061 1.00 0.00 H +HETATM 1393 O HOH A 465 30.700 35.073 20.382 1.00 0.00 O +HETATM 1394 H1 HOH A 465 30.593 34.140 20.569 1.00 0.00 H +HETATM 1395 H2 HOH A 465 30.742 35.486 21.244 1.00 0.00 H +HETATM 1396 O HOH A 466 15.708 38.083 73.988 1.00 0.00 O +HETATM 1397 H1 HOH A 466 15.206 37.403 73.537 1.00 0.00 H +HETATM 1398 H2 HOH A 466 15.077 38.496 74.576 1.00 0.00 H +HETATM 1399 O HOH A 467 -11.362 -30.017 -15.631 1.00 0.00 O +HETATM 1400 H1 HOH A 467 -11.293 -29.086 -15.839 1.00 0.00 H +HETATM 1401 H2 HOH A 467 -12.303 -30.194 -15.635 1.00 0.00 H +HETATM 1402 O HOH A 468 29.616 23.417 -5.251 1.00 0.00 O +HETATM 1403 H1 HOH A 468 30.317 23.523 -4.608 1.00 0.00 H +HETATM 1404 H2 HOH A 468 30.023 23.638 -6.089 1.00 0.00 H +HETATM 1405 O HOH A 469 23.639 -3.935 -28.862 1.00 0.00 O +HETATM 1406 H1 HOH A 469 23.183 -4.612 -29.363 1.00 0.00 H +HETATM 1407 H2 HOH A 469 24.568 -4.119 -28.999 1.00 0.00 H +HETATM 1408 O HOH A 470 -7.830 0.302 -10.523 1.00 0.00 O +HETATM 1409 H1 HOH A 470 -7.816 0.628 -11.423 1.00 0.00 H +HETATM 1410 H2 HOH A 470 -8.171 1.034 -10.009 1.00 0.00 H +HETATM 1411 O HOH A 471 -16.707 -8.342 -5.849 1.00 0.00 O +HETATM 1412 H1 HOH A 471 -17.506 -8.082 -5.392 1.00 0.00 H +HETATM 1413 H2 HOH A 471 -16.704 -7.814 -6.647 1.00 0.00 H +HETATM 1414 O HOH A 472 -6.618 -18.428 -13.374 1.00 0.00 O +HETATM 1415 H1 HOH A 472 -6.459 -19.352 -13.566 1.00 0.00 H +HETATM 1416 H2 HOH A 472 -5.931 -17.961 -13.849 1.00 0.00 H +HETATM 1417 O HOH A 473 6.273 -12.369 -31.068 1.00 0.00 O +HETATM 1418 H1 HOH A 473 6.663 -12.644 -30.238 1.00 0.00 H +HETATM 1419 H2 HOH A 473 6.118 -13.186 -31.542 1.00 0.00 H +HETATM 1420 O HOH A 474 -55.757 -3.512 20.865 1.00 0.00 O +HETATM 1421 H1 HOH A 474 -55.757 -3.991 21.694 1.00 0.00 H +HETATM 1422 H2 HOH A 474 -55.544 -4.173 20.206 1.00 0.00 H +HETATM 1423 O HOH A 475 -23.848 49.807 28.858 1.00 0.00 O +HETATM 1424 H1 HOH A 475 -24.123 50.695 28.631 1.00 0.00 H +HETATM 1425 H2 HOH A 475 -24.600 49.258 28.635 1.00 0.00 H +HETATM 1426 O HOH A 476 31.140 45.417 -7.882 1.00 0.00 O +HETATM 1427 H1 HOH A 476 31.299 45.447 -6.938 1.00 0.00 H +HETATM 1428 H2 HOH A 476 32.004 45.538 -8.275 1.00 0.00 H +HETATM 1429 O HOH A 477 -17.806 56.209 -4.731 1.00 0.00 O +HETATM 1430 H1 HOH A 477 -16.900 55.905 -4.780 1.00 0.00 H +HETATM 1431 H2 HOH A 477 -18.328 55.408 -4.709 1.00 0.00 H +HETATM 1432 O HOH A 478 -19.159 20.177 -29.261 1.00 0.00 O +HETATM 1433 H1 HOH A 478 -19.914 20.726 -29.472 1.00 0.00 H +HETATM 1434 H2 HOH A 478 -19.416 19.710 -28.466 1.00 0.00 H +HETATM 1435 O HOH A 479 30.184 45.884 28.137 1.00 0.00 O +HETATM 1436 H1 HOH A 479 29.296 46.022 27.805 1.00 0.00 H +HETATM 1437 H2 HOH A 479 30.325 44.941 28.055 1.00 0.00 H +HETATM 1438 O HOH A 480 11.648 -31.717 35.839 1.00 0.00 O +HETATM 1439 H1 HOH A 480 12.483 -32.185 35.824 1.00 0.00 H +HETATM 1440 H2 HOH A 480 11.006 -32.362 35.542 1.00 0.00 H +HETATM 1441 O HOH A 481 12.424 -32.234 -21.099 1.00 0.00 O +HETATM 1442 H1 HOH A 481 12.741 -32.603 -20.275 1.00 0.00 H +HETATM 1443 H2 HOH A 481 13.110 -31.622 -21.368 1.00 0.00 H +HETATM 1444 O HOH A 482 29.822 -34.516 -27.072 1.00 0.00 O +HETATM 1445 H1 HOH A 482 30.447 -35.235 -27.163 1.00 0.00 H +HETATM 1446 H2 HOH A 482 29.987 -33.958 -27.833 1.00 0.00 H +HETATM 1447 O HOH A 483 -36.744 -5.196 6.230 1.00 0.00 O +HETATM 1448 H1 HOH A 483 -36.604 -6.088 6.550 1.00 0.00 H +HETATM 1449 H2 HOH A 483 -37.312 -4.793 6.886 1.00 0.00 H +HETATM 1450 O HOH A 484 -4.927 -20.715 -11.074 1.00 0.00 O +HETATM 1451 H1 HOH A 484 -4.831 -19.777 -10.909 1.00 0.00 H +HETATM 1452 H2 HOH A 484 -5.142 -21.089 -10.219 1.00 0.00 H +HETATM 1453 O HOH A 485 26.313 -50.503 -1.784 1.00 0.00 O +HETATM 1454 H1 HOH A 485 25.411 -50.657 -2.066 1.00 0.00 H +HETATM 1455 H2 HOH A 485 26.388 -50.969 -0.952 1.00 0.00 H +HETATM 1456 O HOH A 486 12.131 75.672 3.843 1.00 0.00 O +HETATM 1457 H1 HOH A 486 11.445 75.445 4.471 1.00 0.00 H +HETATM 1458 H2 HOH A 486 11.688 75.673 2.995 1.00 0.00 H +HETATM 1459 O HOH A 487 -45.220 15.907 -15.533 1.00 0.00 O +HETATM 1460 H1 HOH A 487 -44.577 15.419 -16.048 1.00 0.00 H +HETATM 1461 H2 HOH A 487 -46.004 15.357 -15.545 1.00 0.00 H +HETATM 1462 O HOH A 488 66.887 4.106 33.022 1.00 0.00 O +HETATM 1463 H1 HOH A 488 65.976 4.393 32.966 1.00 0.00 H +HETATM 1464 H2 HOH A 488 66.878 3.405 33.674 1.00 0.00 H +HETATM 1465 O HOH A 489 -20.628 -54.277 -33.943 1.00 0.00 O +HETATM 1466 H1 HOH A 489 -20.370 -54.280 -34.865 1.00 0.00 H +HETATM 1467 H2 HOH A 489 -19.813 -54.113 -33.468 1.00 0.00 H +HETATM 1468 O HOH A 490 -41.046 -24.146 9.490 1.00 0.00 O +HETATM 1469 H1 HOH A 490 -41.569 -23.360 9.648 1.00 0.00 H +HETATM 1470 H2 HOH A 490 -41.380 -24.786 10.119 1.00 0.00 H +HETATM 1471 O HOH A 491 24.473 -16.643 -14.319 1.00 0.00 O +HETATM 1472 H1 HOH A 491 24.523 -15.820 -13.834 1.00 0.00 H +HETATM 1473 H2 HOH A 491 23.663 -17.053 -14.016 1.00 0.00 H +HETATM 1474 O HOH A 492 2.759 -34.176 -36.979 1.00 0.00 O +HETATM 1475 H1 HOH A 492 2.527 -33.248 -36.989 1.00 0.00 H +HETATM 1476 H2 HOH A 492 1.919 -34.634 -36.948 1.00 0.00 H +HETATM 1477 O HOH A 493 -8.732 26.844 -8.750 1.00 0.00 O +HETATM 1478 H1 HOH A 493 -9.531 26.432 -8.420 1.00 0.00 H +HETATM 1479 H2 HOH A 493 -8.078 26.677 -8.071 1.00 0.00 H +HETATM 1480 O HOH A 494 -10.838 -31.006 65.579 1.00 0.00 O +HETATM 1481 H1 HOH A 494 -11.660 -30.755 66.001 1.00 0.00 H +HETATM 1482 H2 HOH A 494 -10.968 -31.920 65.326 1.00 0.00 H +HETATM 1483 O HOH A 495 -1.391 -55.465 -35.826 1.00 0.00 O +HETATM 1484 H1 HOH A 495 -0.623 -54.898 -35.751 1.00 0.00 H +HETATM 1485 H2 HOH A 495 -2.030 -54.939 -36.307 1.00 0.00 H +HETATM 1486 O HOH A 496 -43.789 -6.314 3.351 1.00 0.00 O +HETATM 1487 H1 HOH A 496 -43.047 -6.706 2.892 1.00 0.00 H +HETATM 1488 H2 HOH A 496 -43.608 -6.471 4.278 1.00 0.00 H +HETATM 1489 O HOH A 497 -66.391 19.733 21.881 1.00 0.00 O +HETATM 1490 H1 HOH A 497 -66.930 20.217 22.508 1.00 0.00 H +HETATM 1491 H2 HOH A 497 -66.890 19.761 21.065 1.00 0.00 H +HETATM 1492 O HOH A 498 -1.129 17.001 -80.601 1.00 0.00 O +HETATM 1493 H1 HOH A 498 -1.877 17.597 -80.623 1.00 0.00 H +HETATM 1494 H2 HOH A 498 -1.459 16.186 -80.978 1.00 0.00 H +HETATM 1495 O HOH A 499 -1.525 -74.301 69.103 1.00 0.00 O +HETATM 1496 H1 HOH A 499 -1.187 -73.974 69.937 1.00 0.00 H +HETATM 1497 H2 HOH A 499 -2.458 -74.089 69.123 1.00 0.00 H +HETATM 1498 O HOH A 500 -23.068 0.103 7.831 1.00 0.00 O +HETATM 1499 H1 HOH A 500 -24.011 0.131 7.671 1.00 0.00 H +HETATM 1500 H2 HOH A 500 -22.739 0.928 7.474 1.00 0.00 H +HETATM 1501 O HOH A 501 -13.715 -6.499 18.414 1.00 0.00 O +HETATM 1502 H1 HOH A 501 -13.246 -5.743 18.060 1.00 0.00 H +HETATM 1503 H2 HOH A 501 -13.973 -6.230 19.295 1.00 0.00 H +TER 1504 HOH A 501 +END diff --git a/tests/nve_energy_conservation/test_nve_energy_conservation.py b/tests/nve_energy_conservation/test_nve_energy_conservation.py new file mode 100644 index 00000000..93ebe4a9 --- /dev/null +++ b/tests/nve_energy_conservation/test_nve_energy_conservation.py @@ -0,0 +1,199 @@ +# Copyright 2025 InstaDeep Ltd +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from pathlib import Path +from unittest.mock import MagicMock, patch + +import numpy as np +import pytest +from ase.symbols import symbols2numbers +from mlip.models import ForceField +from mlip.simulation import SimulationState +from mlip.simulation.enums import MDIntegrator + +from mlipaudit.benchmarks.nve_energy_conservation.nve_energy_conservation import ( + SYSTEMS_BY_NAME, + NVEEnergyConservationBenchmark, + NVEEnergyConservationResult, +) +from mlipaudit.run_mode import RunMode + +DATA_DIR = Path(__file__).parent.parent / "data" + +# `run_simulation` is imported into the benchmark module's namespace, so patch it there. +RUN_SIMULATION_PATH = ( + "mlipaudit.benchmarks.nve_energy_conservation." + "nve_energy_conservation.run_simulation" +) + + +@pytest.fixture +def nve_benchmark( + mocked_benchmark_init, # prevents the HuggingFace data download + mock_force_field, # mock force field supporting H, C, N, O, ... +) -> NVEEnergyConservationBenchmark: + """Assemble an isolated NVE benchmark in dev mode (vacuum system only). + + Returns: + An initialized NVEEnergyConservationBenchmark instance. + """ + return NVEEnergyConservationBenchmark( + force_field=mock_force_field, + data_input_dir=DATA_DIR, + run_mode=RunMode.DEV, + ) + + +def test_analyze_raises_if_run_model_not_called(nve_benchmark): + """analyze() must fail if called before run_model().""" + with pytest.raises(RuntimeError): + nve_benchmark.analyze() + + +def test_full_run_dev_with_mocked_simulation(nve_benchmark): + """A dev run loads the vacuum system, runs NVE MD and analyzes it.""" + num_frames = 11 + kinetic = np.linspace(1.0, 1.2, num_frames) + potential = np.linspace(-5.0, -5.2, num_frames) + state = SimulationState( + atomic_numbers=np.array([1, 6, 7, 8]), + kinetic_energy=kinetic, + potential_energy=potential, + ) + + with patch(RUN_SIMULATION_PATH, return_value=state) as mock_run_simulation: + nve_benchmark.run_model() + + # A single (vacuum) system is run in dev mode, with the NVE integrator. + assert mock_run_simulation.call_count == 1 + _, kwargs = mock_run_simulation.call_args + assert kwargs["md_integrator"] == MDIntegrator.NVE_VELOCITY_VERLET + assert "box" not in kwargs # vacuum system has no periodic box + + output = nve_benchmark.model_output + assert output.structure_names == ["Small_molecule_HCNO"] + assert output.n_skipped_unallowed_elements == 0 + assert len(output.times_ps[0]) == num_frames + assert len(output.potential_energies_ev[0]) == num_frames + assert len(output.kinetic_energies_ev[0]) == num_frames + + result = nve_benchmark.analyze() + assert isinstance(result, NVEEnergyConservationResult) + assert not result.failed + assert len(result.structure_results) == 1 + structure_result = result.structure_results[0] + assert not structure_result.skipped + assert not structure_result.failed + assert structure_result.score is not None + assert result.score is not None + + +def test_failed_simulation_is_recorded(nve_benchmark): + """A failed simulation (None) yields a failed system that scores 0.0. + + The overall result is not flagged ``failed`` because a failed (non-skipped) + system still contributes a valid score of 0.0; the ``failed`` flag is reserved + for the case where no system produces a score at all. + """ + with patch(RUN_SIMULATION_PATH, return_value=None): + nve_benchmark.run_model() + + output = nve_benchmark.model_output + assert output.times_ps[0] is None + assert output.potential_energies_ev[0] is None + + result = nve_benchmark.analyze() + assert not result.failed + assert result.score == pytest.approx(0.0) + assert result.structure_results[0].failed + assert result.structure_results[0].score == pytest.approx(0.0) + + +def test_skips_systems_with_unallowed_elements(mocked_benchmark_init): + """Systems whose elements the model cannot handle are skipped, not simulated.""" + force_field = MagicMock(spec=ForceField) + # No carbon: the vacuum HCNO system cannot be simulated. + force_field.allowed_atomic_numbers = symbols2numbers({"H", "N", "O"}) + + benchmark = NVEEnergyConservationBenchmark( + force_field=force_field, + data_input_dir=DATA_DIR, + run_mode=RunMode.DEV, + ) + + with patch(RUN_SIMULATION_PATH) as mock_run_simulation: + benchmark.run_model() + + mock_run_simulation.assert_not_called() + output = benchmark.model_output + assert output.skipped_structures == ["Small_molecule_HCNO"] + assert output.n_skipped_unallowed_elements == 1 + + result = benchmark.analyze() + assert result.failed # every (selected) system was skipped + assert result.n_skipped_unallowed_elements == 1 + assert result.structure_results[0].skipped + + +def test_analyze_structure_conserved_energy_scores_high(nve_benchmark): + """A perfectly conserved trajectory (flat total energy) scores 1.0.""" + spec = SYSTEMS_BY_NAME["Small_molecule_HCNO"] + num_frames = 11 + times = (np.arange(num_frames) * 0.01).tolist() + kinetic = (1.0 + 0.1 * np.sin(np.arange(num_frames))).tolist() + # Choose the potential so the total energy is exactly constant. + potential = (-np.asarray(kinetic)).tolist() + + result = nve_benchmark._analyze_structure(spec, 4, times, potential, kinetic) + + assert not result.failed + assert result.total_drift_ev == pytest.approx(0.0, abs=1e-9) + assert result.energy_drift_ratio == pytest.approx(0.0, abs=1e-9) + assert result.score == pytest.approx(1.0) + + +def test_analyze_structure_drifting_energy_scores_low(nve_benchmark): + """A strongly drifting trajectory scores well below 1.0.""" + spec = SYSTEMS_BY_NAME["Small_molecule_HCNO"] + num_frames = 11 + times = np.arange(num_frames) * 0.01 + kinetic = 1.0 + 0.05 * np.sin(np.arange(num_frames)) # small fluctuation scale + total = 10.0 * times # large linear drift + potential = total - kinetic + + result = nve_benchmark._analyze_structure( + spec, 4, times.tolist(), potential.tolist(), kinetic.tolist() + ) + + assert not result.failed + assert result.drift_slope_ev_per_ps == pytest.approx(10.0, rel=1e-3) + assert result.energy_drift_ratio > 1.0 + assert result.score < 0.5 + + +@pytest.mark.parametrize( + "times, potential, kinetic", + [ + (None, None, None), # skipped / failed simulation + ([0.0], [1.0], [1.0]), # fewer than two points + ([0.0, 0.1, 0.2], [1.0, float("nan"), 1.0], [1.0, 1.0, 1.0]), # non-finite + ([0.0, 0.1, 0.2], [1.0, 2.0, 3.0], [1.0, 1.0, 1.0]), # zero KE fluctuation + ], +) +def test_analyze_structure_failure_cases(nve_benchmark, times, potential, kinetic): + """Degenerate trajectories are flagged as failed with a zero score.""" + spec = SYSTEMS_BY_NAME["Small_molecule_HCNO"] + result = nve_benchmark._analyze_structure(spec, 4, times, potential, kinetic) + assert result.failed + assert result.score == 0.0 diff --git a/tests/test_ui_pages.py b/tests/test_ui_pages.py index 6570927b..e58f000c 100644 --- a/tests/test_ui_pages.py +++ b/tests/test_ui_pages.py @@ -24,6 +24,7 @@ DihedralScanBenchmark, FoldingStabilityBenchmark, NoncovalentInteractionsBenchmark, + NVEEnergyConservationBenchmark, ReactivityBenchmark, ReferenceGeometryStabilityBenchmark, RingPlanarityBenchmark, @@ -63,6 +64,7 @@ folding_stability_page, leaderboard_page, noncovalent_interactions_page, + nve_energy_conservation_page, reactivity_page, reference_geometry_stability_page, ring_planarity_page, @@ -106,6 +108,7 @@ def _add_failed_molecule( StabilityBenchmark, ScalingBenchmark, NoncovalentInteractionsBenchmark, + NVEEnergyConservationBenchmark, ]: key_name = "structure_name" elif benchmark_class in [DihedralScanBenchmark]: @@ -121,6 +124,11 @@ def _add_failed_molecule( "num_steps": 1, "score": 0.0, }) + elif benchmark_class is NVEEnergyConservationBenchmark: + kwargs_for_failed.update({ + "description": "description", + "system_class": "vacuum", + }) elif benchmark_class is ScalingBenchmark: kwargs_for_failed.update({ "num_atoms": 10, @@ -367,6 +375,7 @@ def _app_script(page_func, data_func, scores, is_public): (BondLengthDistributionBenchmark, bond_length_distribution_page), (FoldingStabilityBenchmark, folding_stability_page), (NoncovalentInteractionsBenchmark, noncovalent_interactions_page), + (NVEEnergyConservationBenchmark, nve_energy_conservation_page), (ReferenceGeometryStabilityBenchmark, reference_geometry_stability_page), (SolventRadialDistributionBenchmark, solvent_radial_distribution_page), (StabilityBenchmark, stability_page),