diff --git a/.travis.yml b/.travis.yml index 96090c81b..fe50926fb 100644 --- a/.travis.yml +++ b/.travis.yml @@ -19,6 +19,8 @@ script: - conda config --add channels ${ORGNAME} # Add omnia dev channels - conda config --add channels https://conda.anaconda.org/omnia/label/dev + # Add conda-forge channel back to top priority + - conda config --add channels conda-forge # Build the recipe - conda build devtools/conda-recipe # Install the package @@ -33,8 +35,8 @@ script: env: matrix: - python=2.7 CONDA_PY=27 - - python=3.4 CONDA_PY=34 - python=3.5 CONDA_PY=35 + - python=3.6 CONDA_PY=36 global: - ORGNAME="omnia" # the name of the organization - PACKAGENAME="openmmtools" # the name of your package diff --git a/LICENSE b/LICENSE new file mode 100644 index 000000000..eba7475aa --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2015-2017 Chodera lab // Memorial Sloan Kettering Cancer Center + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/README.md b/README.md index d384ccc72..82e3ce95a 100644 --- a/README.md +++ b/README.md @@ -2,64 +2,27 @@ [![Windows Build status](https://ci.appveyor.com/api/projects/status/70knpvcgvmah2qin?svg=true)](https://ci.appveyor.com/project/jchodera/openmmtools) [![Anaconda Badge](https://anaconda.org/omnia/openmmtools/badges/version.svg)](https://anaconda.org/omnia/openmmtools) [![Downloads Badge](https://anaconda.org/omnia/openmmtools/badges/downloads.svg)](https://anaconda.org/omnia/openmmtools/files) +[![ReadTheDocs Badge](https://readthedocs.org/projects/openmmtools/badge/?version=latest)](http://openmmtools.readthedocs.io/en/latest/?badge=latest) +[![Zenodo DOI Badge](https://zenodo.org/badge/25416166.svg)](https://zenodo.org/badge/latestdoi/25416166) -# Various Python tools for OpenMM +## OpenMMTools -## Integrators +A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine. -This repository contains a number of additional integrators for OpenMM in `openmmtools.integrators`, including -* `MTSIntegrator` - a multiple timestep integrator -* `DummyIntegrator` - a "dummy" integrator that does not update positions -* `GradientDescentMinimizationIntegrator` - a simple gradient descent minimizer (without line search) -* `VelocityVerletIntegrator` - a velocity Verlet integrator -* `AndersenVelocityVerletIntegrator` - a velocity Verlet integrator with Andersen thermostat using per-particle collisions -* `MetropolisMonteCarloIntegrator` - a Metropolis Monte Carlo integrator that uses Gaussian displacement trials -* `HMCIntegrator` - a hybrid Monte Carlo (HMC) integrator -* `GHMCIntegrator` - a generalized hybrid Monte Carlo (GHMC) integrator -* `VVVRIntegrator` - a velocity Verlet with velocity randomization (VVVR) integrator +`openmmtools` is a Python library layer that sits on top of [OpenMM](http://openmm.org) to provide access to a variety of useful tools for building full-featured molecular simulation packages. -## Test system suite +Features include: -The `openmmtools.testsystems` module contains a large suite of test systems---including many with simple exactly-computable properties---that can be used to test molecular simulation algorithms + - high-quality Langevin integrators, including [g-BAOAB](http://rspa.royalsocietypublishing.org/content/472/2189/20160138), [VVVR](http://pubs.acs.org/doi/abs/10.1021/jp411770f), and other splittings + - nonequilibrium integrators for free energy calculations or [nonequilibrium candidate Monte Carlo (NCMC)](http://dx.doi.org/10.1073/pnas.1106094108) + - an extensible Markov chain Monte Carlo (MCMC) framework for molecular simulations + - enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS) + - factories for generating [alchemically-modified](http://alchemistry.org) systems for absolute and relative free energy calculations + - a suite of test systems for benchmarking, validation, and debugging + - user-friendly storage interface layer to remove requirement that user know how to store all their data-types on disk -## Markov chain Monte Carlo proposal schemes and move compositions -An implementation of an `MCMCMove` encodes how to propagate an OpenMM `System` to generate a new sample. Different `MCMCMove`s can be combined for more advanced schemes. -- `LangevinDynamicsMove`: Langevin dynamics segment as a (pseudo) Monte Carlo move (WARNING: Does not preserve the true target distribution.). -- `HMCMove`: Assigns velocities from the Maxwell-Boltzmann distribution and propagate through velocity Verlet steps. -- `GHMCMove`: Generalized hybrid Monte Carlo Markov chain Monte Carlo. -- `MonteCarloBarostatMove`: Attempts to update the box volume using Metropolis-Hastings Monte Carlo updates. -- `SequenceMove`: Combine multiple `MCMCMove`s to apply in sequence at each iteration. -- `WeightedMove`: At each iteration, select one `MCMCMove`s to apply from a set with given probability. +See the [documentation](http://openmmtools.readthedocs.io) at [ReadTheDocs](http://openmmtools.readthedocs.io). -## States +#### License -The module `openmmtools.states` contains classes to maintain a consistent state of the simulation. -- `ThermodynamicState`: Represent and manipulate the thermodynamic state of OpenMM `System`s and `Context`s. -- `SamplerState`: Represent and cache the state of the simulation that changes when the `System` is integrated. -- `CompoundThermodynamicState`: Extend the `ThermodynamicState` to handle parameters other than temperature and pressure through the implementations of the `IComposableState` abstract class. - -## Cache - -The module `openmmtools.cache` implements a shared LRU cache for `Context` objects that tries to minimize the number of `Context` in memory at the same time. -- `LRUCache`: A simple LRU cache with a dictionary-like interface. It supports a maximum capacity and expiration. -- `ContextCache`: A LRU cache for OpenMM `Context` objects. -- `global_context_cache`: A shared `ContextCache` that minimizes the number of `Context` creations when employing `MCMCMove`s. - -## OpenMM testing scripts - -`scripts/` contains a script that may be useful in testing your OpenMM installation is installed: - -* `test-openmm-platforms` will test the various platforms available to OpenMM to ensure that all systems in `openmmtools.testsystems` give consistent potential energies. -If differences in energies in excess of `ENERGY_TOLERANCE` (default: 0.06 kcal/mol) are detected, these systems will be serialized to XML for further debugging. - -This is installed onto the command line when the repository is installed. - -## Storage - -This module `openmmtools.storage` provides a user-friendly storage IO interface to store data to disk. The primary -function of this module is to remove the need for the user to define how to format and configure Python variables and -OpenMM Quantities to and from the disk. The module is extensible to any type of data a user wants. Currently supports -NetCDF storage types for now. -- `StorageIODriver`: Abstract extendable class to write format-specific IO drivers such as the `NetCDFIODriver` -- `NetCDFIODriver`: User-configurable IO driver for NetCDF files. Handles built in Python types and `simtk.unit.Quantity`'s -- `StorageInterface`: A layer which runs on top of a provided `StorageIODriver` to create an way for users to interface with the disk with as minimal effort as possible. +OpenMMTools is distributed under the MIT License. diff --git a/appveyor.yml b/appveyor.yml index 8ec1f7ddf..5a18ded4b 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -24,6 +24,7 @@ install: - ps: . ".\\devtools\\appveyor\\install.ps1" - "SET PATH=%PYTHON%;%PYTHON%\\Scripts;%PATH%" - conda config --add channels http://conda.binstar.org/omnia + - conda config --add channels conda-forge build: false diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml index 705e708b7..49d47b9c5 100644 --- a/devtools/conda-recipe/meta.yaml +++ b/devtools/conda-recipe/meta.yaml @@ -18,7 +18,7 @@ requirements: - setuptools - openmm - parmed - - tqdm + - mdtraj - netcdf4 - pyyaml @@ -31,7 +31,7 @@ requirements: - six - openmm - parmed - - tqdm + - mdtraj - netcdf4 - pyyaml @@ -40,10 +40,9 @@ test: requires: - nose - pymbar - - tqdm imports: - openmmtools about: home: https://github.com/choderalab/openmmtools - license: GNU Lesser General Public License v2 or later (LGPLv2+) + license: MIT License diff --git a/devtools/travis-ci/install.sh b/devtools/travis-ci/install.sh index 108459e67..1bab8e1b1 100755 --- a/devtools/travis-ci/install.sh +++ b/devtools/travis-ci/install.sh @@ -16,8 +16,8 @@ bash $MINICONDA -b -p $MINICONDA_HOME # Configure miniconda export PIP_ARGS="-U" export PATH=$MINICONDA_HOME/bin:$PATH -conda update --yes conda -conda install --yes conda-build=2.1.5 jinja2 anaconda-client pip +conda config --add channels conda-forge +conda install --yes conda\>=4.3 conda-build jinja2 anaconda-client pip # Restore original directory popd diff --git a/docs/Makefile b/docs/Makefile index 6d292663c..f6fa588df 100644 --- a/docs/Makefile +++ b/docs/Makefile @@ -1,177 +1,20 @@ -# Makefile for Sphinx documentation +# Minimal makefile for Sphinx documentation # # You can set these variables from the command line. SPHINXOPTS = SPHINXBUILD = sphinx-build -PAPER = +SPHINXPROJ = openmmtools +SOURCEDIR = . BUILDDIR = _build -# User-friendly check for sphinx-build -ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) -$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/) -endif - -# Internal variables. -PAPEROPT_a4 = -D latex_paper_size=a4 -PAPEROPT_letter = -D latex_paper_size=letter -ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) . -# the i18n builder cannot share the environment and doctrees with the others -I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) . - -.PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext - +# Put it first so that "make" without argument is like "make help". help: - @echo "Please use \`make ' where is one of" - @echo " html to make standalone HTML files" - @echo " dirhtml to make HTML files named index.html in directories" - @echo " singlehtml to make a single large HTML file" - @echo " pickle to make pickle files" - @echo " json to make JSON files" - @echo " htmlhelp to make HTML files and a HTML help project" - @echo " qthelp to make HTML files and a qthelp project" - @echo " devhelp to make HTML files and a Devhelp project" - @echo " epub to make an epub" - @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter" - @echo " latexpdf to make LaTeX files and run them through pdflatex" - @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx" - @echo " text to make text files" - @echo " man to make manual pages" - @echo " texinfo to make Texinfo files" - @echo " info to make Texinfo files and run them through makeinfo" - @echo " gettext to make PO message catalogs" - @echo " changes to make an overview of all changed/added/deprecated items" - @echo " xml to make Docutils-native XML files" - @echo " pseudoxml to make pseudoxml-XML files for display purposes" - @echo " linkcheck to check all external links for integrity" - @echo " doctest to run all doctests embedded in the documentation (if enabled)" - -clean: - rm -rf $(BUILDDIR)/* - -html: - $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html - @echo - @echo "Build finished. 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The message catalogs are in $(BUILDDIR)/locale." - -changes: - $(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes - @echo - @echo "The overview file is in $(BUILDDIR)/changes." - -linkcheck: - $(SPHINXBUILD) -b linkcheck $(ALLSPHINXOPTS) $(BUILDDIR)/linkcheck - @echo - @echo "Link check complete; look for any errors in the above output " \ - "or in $(BUILDDIR)/linkcheck/output.txt." - -doctest: - $(SPHINXBUILD) -b doctest $(ALLSPHINXOPTS) $(BUILDDIR)/doctest - @echo "Testing of doctests in the sources finished, look at the " \ - "results in $(BUILDDIR)/doctest/output.txt." + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) -xml: - $(SPHINXBUILD) -b xml $(ALLSPHINXOPTS) $(BUILDDIR)/xml - @echo - @echo "Build finished. The XML files are in $(BUILDDIR)/xml." +.PHONY: help Makefile -pseudoxml: - $(SPHINXBUILD) -b pseudoxml $(ALLSPHINXOPTS) $(BUILDDIR)/pseudoxml - @echo - @echo "Build finished. The pseudo-XML files are in $(BUILDDIR)/pseudoxml." +# Catch-all target: route all unknown targets to Sphinx using the new +# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). +%: Makefile + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) \ No newline at end of file diff --git a/docs/_static/images/logo.jpg b/docs/_static/images/logo.jpg new file mode 100644 index 000000000..d575c664c Binary files /dev/null and b/docs/_static/images/logo.jpg differ diff --git a/docs/_static/openmm-testsystems-logo.jpg b/docs/_static/openmm-testsystems-logo.jpg deleted file mode 100644 index 5c9367fda..000000000 Binary files a/docs/_static/openmm-testsystems-logo.jpg and /dev/null differ diff --git a/docs/_static/openmm-testsystems-logo.png b/docs/_static/openmm-testsystems-logo.png deleted file mode 100644 index 18b814fa5..000000000 Binary files a/docs/_static/openmm-testsystems-logo.png and /dev/null differ diff --git a/docs/alchemy.rst b/docs/alchemy.rst new file mode 100644 index 000000000..7342b91d7 --- /dev/null +++ b/docs/alchemy.rst @@ -0,0 +1,26 @@ +.. _alchemy:: + +Alchemical factories +==================== + +:mod:`openmmtools.alchemy` contains factories for generating `alchemically-modified `_ versions of OpenMM `System `_ objects for use in alchemical free energy calculations. + +Absolute alchemical factories +----------------------------- + +Absolute alchical factories modify the ``System`` object to allow part of the system to be alchemically annihilated or decoupled. +This is useful for computing free energies of transfer, solvation, or binding for small molecules. + +.. currentmodule:: openmmtools.alchemy +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + AlchemicalFunction + AlchemicalState + AbsoluteAlchemicalFactory + +Relative alchemical factories +----------------------------- + +Coming soon! diff --git a/docs/cache.rst b/docs/cache.rst new file mode 100644 index 000000000..9f687f6c2 --- /dev/null +++ b/docs/cache.rst @@ -0,0 +1,21 @@ +.. _cache:: + +Cache +===== + +The module :mod:`openmmtools.cache` implements a shared LRU cache for OpenMM `Context `_ objects that tries to minimize the number of objects in memory at the same time. + + - :class:`LRUCache`: A simple LRU cache with a dictionary-like interface. It supports a maximum capacity and expiration. + - :class:`ContextCache`: A LRU cache for OpenMM `Context `_ objects. + - ``global_context_cache``: A shared :class:`ContextCache` that minimizes the number of `Context `_ creations when employing :class:`MCMCMove`s. + +Cache objects +------------- + +.. currentmodule:: openmmtools.cache +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + LRUCache + ContextCache diff --git a/docs/conf.py b/docs/conf.py index 003fd6f17..e933dc21a 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -1,9 +1,11 @@ +#!/usr/bin/env python3 # -*- coding: utf-8 -*- # # openmmtools documentation build configuration file, created by -# sphinx-quickstart on Tue Jun 11 21:23:28 2013. +# sphinx-quickstart on Sat May 13 13:35:37 2017. # -# This file is execfile()d with the current directory set to its containing dir. +# This file is execfile()d with the current directory set to its +# containing dir. # # Note that not all possible configuration values are present in this # autogenerated file. @@ -11,268 +13,183 @@ # All configuration values have a default; values that are commented out # serve to show the default. -import sys -import os - -import openmmtools -import openmmtools.version - -sys.path.insert(0, os.path.abspath('sphinxext')) -sys.path.insert(0, os.path.abspath('themes/sphinx_rtd_theme-0.1.5')) -import sphinx_rtd_theme - - # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. -#sys.path.insert(0, os.path.abspath('.')) +# +import os +import sys +sys.path.insert(0, os.path.abspath('..')) -# -- General configuration ----------------------------------------------------- -# If your documentation needs a minimal Sphinx version, state it here. -#needs_sphinx = '1.0' +# -- General configuration ------------------------------------------------ -# Add any Sphinx extension module names here, as strings. They can be extensions -# coming with Sphinx (named 'sphinx.ext.*') or your custom ones. -extensions = ['sphinx.ext.mathjax', 'sphinx.ext.ifconfig', 'sphinx.ext.autosummary', - 'sphinx.ext.viewcode', 'sphinx.ext.autodoc', 'numpydoc', - 'sphinx.ext.intersphinx', 'sphinx.ext.viewcode', - 'IPython.sphinxext.ipython_console_highlighting', - 'IPython.sphinxext.ipython_directive', - 'matplotlib.sphinxext.plot_directive'] +# If your documentation needs a minimal Sphinx version, state it here. +# +# needs_sphinx = '1.0' + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = [ + 'sphinx.ext.autodoc', + 'sphinx.ext.autosummary', + 'sphinx.ext.mathjax', + 'numpydoc', + 'sphinx.ext.doctest', + 'sphinx.ext.todo', + 'sphinx.ext.coverage', + 'sphinx.ext.viewcode', + #'sphinx.ext.githubpages' + ] autosummary_generate = True autodoc_default_flags = ['members', 'inherited-members'] - - -extensions.append('notebook_sphinxext') -extensions.append('notebookcell_sphinxext') - -_python_doc_base = 'http://docs.python.org/2.7' -intersphinx_mapping = { - _python_doc_base: None, - 'http://docs.scipy.org/doc/numpy': None, - 'http://docs.scipy.org/doc/scipy/reference': None, - 'http://scikit-learn.org/stable': None -} +numpydoc_class_members_toctree = False # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] -# The suffix of source filenames. +# The suffix(es) of source filenames. +# You can specify multiple suffix as a list of string: +# +# source_suffix = ['.rst', '.md'] source_suffix = '.rst' -# The encoding of source files. -#source_encoding = 'utf-8-sig' - # The master toctree document. master_doc = 'index' # General information about the project. -project = u'openmmtools' -copyright = u'2014, the Authors' +project = 'openmmtools' +copyright = '2015-2017, The Chodera Lab, MSKCC' +author = 'The Chodera Lab, MSKCC' # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the # built documents. # # The short X.Y version. -version = openmmtools.version.short_version +version = '' # The full version, including alpha/beta/rc tags. -release = openmmtools.version.short_version +release = '' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. -#language = None - -# There are two options for replacing |today|: either, you set today to some -# non-false value, then it is used: -#today = '' -# Else, today_fmt is used as the format for a strftime call. -#today_fmt = '%B %d, %Y' +# +# This is also used if you do content translation via gettext catalogs. +# Usually you set "language" from the command line for these cases. +language = None # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. -exclude_patterns = ['_build'] - -# The reST default role (used for this markup: `text`) to use for all documents. -#default_role = None - -# If true, '()' will be appended to :func: etc. cross-reference text. -#add_function_parentheses = True - -# If true, the current module name will be prepended to all description -# unit titles (such as .. function::). -#add_module_names = True - -# If true, sectionauthor and moduleauthor directives will be shown in the -# output. They are ignored by default. -#show_authors = False +# This patterns also effect to html_static_path and html_extra_path +exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store'] # The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' +#pygments_style = 'sphinx' +pygments_style = 'paraiso-dark' -# A list of ignored prefixes for module index sorting. -#modindex_common_prefix = [] +# If true, `todo` and `todoList` produce output, else they produce nothing. +todo_include_todos = True -# -- Options for HTML output --------------------------------------------------- - -# The theme to use for HTML and HTML Help pages. See the documentation for -# a list of builtin themes. -html_theme = "sphinx_rtd_theme" +# -- Options for HTML output ---------------------------------------------- # Theme options are theme-specific and customize the look and feel of a theme # further. For a list of options available for each theme, see the # documentation. -#html_theme_options = {} +html_theme_options = { + 'logo' : 'images/logo.jpg', + "logo_name": 'true', + 'page_width': 'auto', + 'github_button': 'true', + 'github_user': 'choderalab', + 'github_repo': 'openmmtools', + 'github_banner': 'true', + 'travis_button': 'true', + 'show_powered_by' :'true', + 'font_family': 'calibri, helvetica, sans-serif', + 'head_font_family': 'cambria, tahoma, serif', + 'description' : 'A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine', + 'pre_bg': '#41323f', # color used for syntax block + 'body_text': "#41323f", + "pink_1": "peachpuff", + "analytics_id" : "UA-99115718-1" # choderalab google analytics tracking id +} # Add any paths that contain custom themes here, relative to this directory. -#html_theme_path = [] -html_theme_path = [sphinx_rtd_theme.get_html_theme_path()] - - -# The name for this set of Sphinx documents. If None, it defaults to -# " v documentation". -#html_title = None - -# A shorter title for the navigation bar. Default is the same as html_title. -#html_short_title = None +#import alabaster +#html_theme_path = [alabaster.get_path()] -# The name of an image file (relative to this directory) to place at the top -# of the sidebar. -html_logo = '_static/openmm-testsystems-logo.png' +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +html_theme = 'alabaster' -# The name of an image file (within the static path) to use as favicon of the -# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 -# pixels large. -#html_favicon = None +# Theme options are theme-specific and customize the look and feel of a theme +# further. For a list of options available for each theme, see the +# documentation. +# +# html_theme_options = {} # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". html_static_path = ['_static'] -# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, -# using the given strftime format. -#html_last_updated_fmt = '%b %d, %Y' - -# If true, SmartyPants will be used to convert quotes and dashes to -# typographically correct entities. -#html_use_smartypants = True - -# Custom sidebar templates, maps document names to template names. -#html_sidebars = {} - -# Additional templates that should be rendered to pages, maps page names to -# template names. -#html_additional_pages = {} - -# If false, no module index is generated. -#html_domain_indices = True - -# If false, no index is generated. -#html_use_index = True - -# If true, the index is split into individual pages for each letter. -#html_split_index = False - -# If true, links to the reST sources are added to the pages. -#html_show_sourcelink = True - -# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. -#html_show_sphinx = True -# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. -#html_show_copyright = True - -# If true, an OpenSearch description file will be output, and all pages will -# contain a tag referring to it. The value of this option must be the -# base URL from which the finished HTML is served. -#html_use_opensearch = '' - -# This is the file name suffix for HTML files (e.g. ".xhtml"). -#html_file_suffix = None +# -- Options for HTMLHelp output ------------------------------------------ # Output file base name for HTML help builder. -htmlhelp_basename = 'openmmtools' +htmlhelp_basename = 'openmmtoolsdoc' -# -- Options for LaTeX output -------------------------------------------------- +# -- Options for LaTeX output --------------------------------------------- latex_elements = { -# The paper size ('letterpaper' or 'a4paper'). -#'papersize': 'letterpaper', + # The paper size ('letterpaper' or 'a4paper'). + # + # 'papersize': 'letterpaper', -# The font size ('10pt', '11pt' or '12pt'). -#'pointsize': '10pt', + # The font size ('10pt', '11pt' or '12pt'). + # + # 'pointsize': '10pt', -# Additional stuff for the LaTeX preamble. -#'preamble': '', + # Additional stuff for the LaTeX preamble. + # + # 'preamble': '', + + # Latex figure (float) alignment + # + # 'figure_align': 'htbp', } # Grouping the document tree into LaTeX files. List of tuples -# (source start file, target name, title, author, documentclass [howto/manual]). +# (source start file, target name, title, +# author, documentclass [howto, manual, or own class]). latex_documents = [ - ('index', 'openmmtools.tex', u'OpenMM Tools Documentation', - u'John Chodera', 'manual'), + (master_doc, 'openmmtools.tex', 'openmmtools Documentation', + 'The Chodera Lab, MSKCC', 'manual'), ] -# The name of an image file (relative to this directory) to place at the top of -# the title page. -#latex_logo = None - -# For "manual" documents, if this is true, then toplevel headings are parts, -# not chapters. -#latex_use_parts = False - -# If true, show page references after internal links. -#latex_show_pagerefs = False - -# If true, show URL addresses after external links. -#latex_show_urls = False - -# Documents to append as an appendix to all manuals. -#latex_appendices = [] - -# If false, no module index is generated. -#latex_domain_indices = True - -# -- Options for manual page output -------------------------------------------- +# -- Options for manual page output --------------------------------------- # One entry per manual page. List of tuples # (source start file, name, description, authors, manual section). man_pages = [ - ('index', 'openmmtools', u'openmmtools', - [u'John Chodera'], 1) + (master_doc, 'openmmtools', 'openmmtools Documentation', + [author], 1) ] -# If true, show URL addresses after external links. -#man_show_urls = False - -# -- Options for Texinfo output ------------------------------------------------ +# -- Options for Texinfo output ------------------------------------------- # Grouping the document tree into Texinfo files. List of tuples # (source start file, target name, title, author, # dir menu entry, description, category) texinfo_documents = [ - ('index', 'openmmtools', u'OpenMM Tools Documentation', - u'John Chodera', 'openmmtools', 'Various tools for OpenMM.', - 'Miscellaneous'), + (master_doc, 'openmmtools', 'openmmtools Documentation', + author, 'openmmtools', 'One line description of project.', + 'Miscellaneous'), ] - -# Documents to append as an appendix to all manuals. -#texinfo_appendices = [] - -# If false, no module index is generated. -#texinfo_domain_indices = True - -# How to display URL addresses: 'footnote', 'no', or 'inline'. -#texinfo_show_urls = 'footnote' - -autodoc_member_order = 'bysource' - -# stackoverflow.com/questions/12206334 -numpydoc_show_class_members = False diff --git a/docs/environment.yml b/docs/environment.yml new file mode 100644 index 000000000..8d94dd78b --- /dev/null +++ b/docs/environment.yml @@ -0,0 +1,13 @@ +name: openmmtools +channels: + - omnia +dependencies: + - python + - cython + - numpy + - scipy + - setuptools + - six + - openmm + - parmed + - numpydoc diff --git a/docs/forcefactories.rst b/docs/forcefactories.rst new file mode 100644 index 000000000..f4bd5b54d --- /dev/null +++ b/docs/forcefactories.rst @@ -0,0 +1,20 @@ +.. _forcefactories:: + +Cache +===== + +The module :mod:`openmmtools.forcefactories` implements utility methods and factories to configure system forces. + + - :func:`replace_reaction_field`: Configure a system to model the electrostatics with an :class:`UnshiftedReactionField` force. + - :func:`restrain_atoms`: Apply a soft harmonic restraint to the given atoms. + +Cache objects +------------- + +.. currentmodule:: openmmtools.forcefactories +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + replace_reaction_field + restrain_atoms diff --git a/docs/forces.rst b/docs/forces.rst new file mode 100644 index 000000000..49d9bcb8a --- /dev/null +++ b/docs/forces.rst @@ -0,0 +1,22 @@ +.. _forces:: + +Forces +====== + +The module :mod:`openmmtools.forces` implements custom forces that are not natively found in OpenMM. + + - :class:`UnshiftedReactionFieldForce`: A `CustomNonbondedForce `_ implementing a reaction field variant with `c_rf` term set to zero and a switching function. Using the native OpenMM reaction field implementation with `c_rf != 0` can cause issues with hydration free energy calculations. + - :func:`find_nonbonded_force`: Find the first ``NonbondedForce`` in an OpenMM ``System``. + - :func:`iterate_nonbonded_forces`: Iterate over all the ``NonbondedForce``s in an OpenMM ``System``. + +Cache objects +------------- + +.. currentmodule:: openmmtools.forces +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + UnshiftedReactionFieldForce + find_nonbonded_force + iterate_nonbonded_forces diff --git a/docs/getting_started.rst b/docs/getting_started.rst deleted file mode 100644 index 2e4da6a15..000000000 --- a/docs/getting_started.rst +++ /dev/null @@ -1,103 +0,0 @@ -.. _getting-started: - -Getting started -############### - -Dependencies -============ - -``pymbar`` requires ``numpy`` and ``scipy``. You'll also need a working C -compiler and build environment, to compile various C-level extensions. - -Easy Way (Recommended) ----------------------- - -The easiest way to get all of the dependencies is to install one of the -pre-packaged scientific python distributes like `Enthought's Canopy -`_ or `Continuum's Anaconda -`_. These distributions already contain all of -the dependences, and are distributed via 1-click installers. - -Medium Way ----------- - -Linux -++++++ -If you're on ubuntu and have root, you can install everything through your package manager. :: - - $ sudo apt-get install python-dev python-numpy python-nose python-setuptools python-scipy - -Mac -+++ -If you're on mac and want a package manager, you should be using `homebrew `_ and ``brews``'s python (see `this page `_ for details). The best way to install numpy and scipy with ``brew`` is to use -samueljohn's tap. :: - - $ brew tap samueljohn/python - $ brew install python - $ brew install numpy - $ brew install scipy - -Harder Way : Compiling from source (no root needed) ---------------------------------------------------- - -If you don't already have a python installation you want to use, you can compile a new one. :: - - $ wget http://www.python.org/ftp/python/2.7.5/Python-2.7.5.tgz - $ tar -xzvf Python-2.7.5.tgz - $ cd Python-2.7.5 - $ ./configure --prefix=$HOME/local/python - $ make - $ make install - - $ export PATH=$HOME/local/python/bin:$PATH - -If you don't have ``easy_install`` or ``pip`` yet, you can get them with :: - - $ wget http://pypi.python.org/packages/source/s/setuptools/setuptools-0.6c11.tar.gz - $ tar -xzvf setuptools-0.6c11.tar.gz - $ cd setuptools-0.6c11.tar.gz - $ python setup.py install - $ easy_install pip - -Now you're home free :: - - $ pip install numpy - $ pip install scipy - -Installing ``pymbar`` -===================== - -``pymbar`` currently runs best on Python 2.7.x; earlier versions of Python are not -supported. ``pymbar`` is developed and -tested on mac and linux platforms. - -Easy Way (Recommended) ----------------------- - -Just run :: - - $ pip install pymbar - -Medium Way (Advanced Users Only) ------------------------------------- -To get the latest unstable version, clone the source code repository from github:: - - $ git clone git://github.com/choderalab/pymbar.git - -Then, in the directory containing the source code, you can install it with. :: - - $ python setup.py install - - -Running the tests -================= -Running the tests is a great way to verify that everything is working. The test -suite uses `nose `_, which you can pick -up via ``pip`` if you don't already have it. :: - - $ pip install nose - -Then enter the ``openmm-testsystems`` the source directory and run :: - - $ nosetests - diff --git a/docs/index.rst b/docs/index.rst index 06d3d3cde..c56181549 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -1,21 +1,62 @@ -.. documentation master file, created by - sphinx-quickstart on Mon May 5 19:35:19 2014. +.. openmmtools documentation master file, created by + sphinx-quickstart on Sat May 13 13:35:37 2017. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. -OpenMM tools -=================== +.. caution:: -Documentation -------------- + This is module is undergoing heavy development. None of the API calls are final. + This software is provided without any guarantees of correctness, you will likely encounter bugs. + If you are interested in this code, please wait for the official release to use it. + In the mean time, to stay informed of development progress you are encouraged to: + + * Follow `this feed`_ for updates on releases. + * Check out the `github repository`_ . + +.. _this feed: https://github.com/choderalab/openmmtools/releases.atom +.. _github repository: https://github.com/choderalab/openmmtools + +OpenMMTools +=========== + +A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine. + +``openmmtools`` is a Python library layer that sits on top of `OpenMM `_ to provide access to a variety of useful tools for building full-featured molecular simulation packages. + +Features include: + + - high-quality Langevin integrators, including `g-BAOAB `_, `VVVR `_, and other splittings + - integrators that support nonequilibrium switching for free energy calculations or `nonequilibrium candidate Monte Carlo (NCMC) `_ + - an extensible Markov chain Monte Carlo framework for mixing Monte Carlo and molecular dynamics-based methods + - enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS) + - factories for generating `alchemically-modified `_ systems for absolute and relative free energy calculations + - a suite of test systems for benchmarking, validation, and debugging .. toctree:: :maxdepth: 2 + :caption: Contents: - testsystems + installation + releasehistory +Modules +------- +.. toctree:: + :maxdepth: 2 + + testsystems + integrators + states + cache + mcmc + sampling + alchemy + forces + forcefactories + utils + scripts Indices and tables ================== @@ -23,4 +64,3 @@ Indices and tables * :ref:`genindex` * :ref:`modindex` * :ref:`search` - diff --git a/docs/installation.rst b/docs/installation.rst new file mode 100644 index 000000000..c89f8d7e7 --- /dev/null +++ b/docs/installation.rst @@ -0,0 +1,77 @@ +.. _installation: + +Installation +************ + +Installing via `conda` +====================== + +The simplest way to install ``openmmtools`` is via the `conda `_ package manager. +Packages are provided on the `omnia Anaconda Cloud channel `_ for Linux, OS X, and Win platforms. +The `openmmtools Anaconda Cloud page `_ has useful instructions and `download statistics `_. + +If you are using the `anaconda `_ scientific Python distribution, you already have the ``conda`` package manager installed. +If not, the quickest way to get started is to install the `miniconda `_ distribution, a lightweight minimal installation of Anaconda Python. + +On ``linux``, you can install the Python 3 version into ``$HOME/miniconda3`` with (on ``bash`` systems): + +.. code-block:: bash + + $ wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh + $ bash ./Miniconda3-latest-Linux-x86_64.sh -b -p $HOME/miniconda3 + $ export PATH="$HOME/miniconda3/bin:$PATH" + +On ``osx``, you want to use the ``osx`` binary + +.. code-block:: bash + + $ wget https://repo.continuum.io/miniconda/Miniconda2-latest-MacOSX-x86_64.sh + $ bash ./Miniconda3-latest-Linux-x86_64.sh -b -p $HOME/miniconda3 + $ export PATH="$HOME/miniconda3/bin:$PATH" + +You may want to add the new ```$PATH`` extension to your ``~/.bashrc`` file to ensure Anaconda Python is used by default. +Note that openmmtools will be installed into this local Python installation, so that you will not need to worry about disrupting existing Python installations. + +.. note:: ``conda`` installation is the preferred method since all dependencies are automatically fetched and installed for you. + +| + +Release build +------------- + +You can install the latest stable release build of openmmtools via the ``conda`` package with + +.. code-block:: none + + $ conda config --add channels omnia --add channels conda-forge + $ conda install openmmtools + +This version is recommended for all users not actively developing new algorithms for alchemical free energy calculations. + +.. note:: ``conda`` will automatically dependencies from binary packages automatically, including difficult-to-install packages such as OpenMM, numpy, and scipy. This is really the easiest way to get started. + +| + +Development build +----------------- + +The bleeding-edge, absolute latest, very likely unstable development build of openmmtools is pushed to `binstar `_ with each GitHub commit, and can be obtained by + +.. code-block:: bash + + $ conda config --add channels omnia --add channels conda-forge + $ conda install openmmtools-dev + +.. warning:: Development builds may be unstable and are generally subjected to less testing than releases. Use at your own risk! + + +Upgrading your installation +--------------------------- + +To update an earlier ``conda`` installation of openmmtools to the latest release version, you can use ``conda update``: + +.. code-block:: bash + + $ conda update openmmtools + +| diff --git a/docs/integrators.rst b/docs/integrators.rst new file mode 100644 index 000000000..c7d0ddc86 --- /dev/null +++ b/docs/integrators.rst @@ -0,0 +1,99 @@ +.. _integrators:: + +Integrators +=========== + +:mod:`openmmtools.integrators` provides a number of high quality integrators implemented using OpenMM's `CustomIntegrator `_ facility. + +The integrators provided in the :mod:`openmmtools.integrators` package subclass the OpenMM `CustomIntegrator `_, providing a more full-featured Pythonic class wrapping the Swig-wrapped `CustomIntegrator `_. + +.. warning:: + OpenMM's `CompoundIntegrator `_ caches OpenMM ``Integrator`` objects, but can only return the SWIG-wrapped base integrator object if you call ``CompoundIntegrator.getIntegrator()`` or ``CompoundIntegrator.getCurrentIntegrator()``. + If you want to hold onto one of the Python subclasses we make available in :mod:`openmmtools.integrators`, you will need to cache the original Python integrator you create. + You can still use either ``integrator.step()`` call, but you *MUST MAKE SURE THAT INTEGRATOR IS SELECTED* currently in ``CompoundIntegrator.setCurrentIntegrator(index)`` before calling ``integrator.step()`` or else the behavior is undefined. + +Langevin integrators +-------------------- + +The entire family of Langevin integrators described by Trotter splittings of the propagator is available. +These integrators also support multiple-timestep force splittings and Metropolization. +In addition, we provide special subclasses for several popular classes of Langevin integrators. + +.. NOTE:: + We highly recommend the excellent geodesic BAOAB (g-BAOAB) integrator of Leimkuhler and Matthews for all equilibrium simulations where only equilibrium configurational properties are of interest. + This integrator (`g-BAOAB `_) has extraordinarily good properties for biomolecular simulation. + +.. currentmodule:: openmmtools.integrators +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + LangevinIntegrator + VVVRIntegrator + BAOABIntegrator + GeodesicBAOABIntegrator + GHMCIntegrator + +Nonequilibrium integrators +-------------------------- + +These integrators are available for nonequilibrium switching simulations, and provide additional features for measuring protocol, shadow, and total work. + +.. currentmodule:: openmmtools.integrators +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + NonequilibriumLangevinIntegrator + AlchemicalNonequilibriumLangevinIntegrator + ExternalPerturbationLangevinIntegrator + +| + +Miscellaneous integrators +------------------------- + +Other miscellaneous integrators are available. + +.. currentmodule:: openmmtools.integrators +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + MTSIntegrator + DummyIntegrator + GradientDescentMinimizationIntegrator + VelocityVerletIntegrator + AndersenVelocityVerletIntegrator + MetropolisMonteCarloIntegrator + HMCIntegrator + +| + +Mix-ins +------- + +A number of useful mix-ins are provided to endow integrators with additional features. + +.. currentmodule:: openmmtools.integrators +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + PrettyPrintableIntegrator + RestorableIntegrator + ThermostatedIntegrator + +Base classes +------------ + +New integrators can inherit from these base classes to inherit extra features + +.. currentmodule:: openmmtools.integrators +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + RestorableIntegrator + ThermostatedIntegrator + NonequilibriumLangevinIntegrator diff --git a/docs/make.bat b/docs/make.bat new file mode 100644 index 000000000..1124d0d87 --- /dev/null +++ b/docs/make.bat @@ -0,0 +1,36 @@ +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=. +set BUILDDIR=_build +set SPHINXPROJ=openmmtools + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% + +:end +popd diff --git a/docs/mcmc.rst b/docs/mcmc.rst new file mode 100644 index 000000000..b73e0e25f --- /dev/null +++ b/docs/mcmc.rst @@ -0,0 +1,137 @@ +.. _mcmc:: + +Markov chain Monte Carlo (MCMC) +=============================== + +``openmmtools`` provides an extensible Markov chain Monte Carlo simulation framework. + +This module provides a framework for equilibrium sampling from a given thermodynamic state of a biomolecule using a Markov chain Monte Carlo scheme. + +It currently offer supports for + + - Langevin dynamics (assumed to be free of integration error; use at your own risk]), + - hybrid Monte Carlo, + - generalized hybrid Monte Carlo, and + - Monte Carlo barostat moves, + +which can be combined through the ``SequenceMove`` and ``WeightedMove`` classes. + +By default, the ``MCMCMoves`` use the fastest OpenMM platform available and a shared global ``ContextCache`` that minimizes the number of OpenMM ``Context`` objects that must be maintained at once. +The examples below show how to configure these aspects. + +.. NOTE:: + To use the ``ContextCache`` on the CUDA platform, the NVIDIA driver must be set to ``shared`` mode to allow the process to create multiple GPU contexts. + +Using the MCMC framework requires importing :class:`ThermodynamicState` and :class:`SamplerState` from :mod:`openmmtools.states`: + +:: + + from simtk import unit + from openmmtools import testsystems, cache + from openmmtools.states import ThermodynamicState, SamplerState + +Create the initial state (thermodynamic and microscopic) for an alanine +dipeptide system in vacuum. + +:: + + test = testsystems.AlanineDipeptideVacuum() + thermodynamic_state = ThermodynamicState(system=test.system, temperature=298*unit.kelvin) + sampler_state = SamplerState(positions=test.positions) + +Create an MCMC move to perform at every iteration of the simulation, and +initialize a sampler instance. + +:: + + ghmc_move = GHMCMove(timestep=1.0*unit.femtosecond, n_steps=50) + langevin_move = LangevinDynamicsMove(n_steps=10) + sampler = MCMCSampler(thermodynamic_state, sampler_state, move=ghmc_move) + +You can combine them to form a sequence of moves + +:: + + sequence_move = SequenceMove([ghmc_move, langevin_move]) + sampler = MCMCSampler(thermodynamic_state, sampler_state, move=sequence_move) + +or create a move that selects one of them at random with given probability +at each iteration. + +:: + + weighted_move = WeightedMove([(ghmc_move, 0.5), (langevin_move, 0.5)]) + sampler = MCMCSampler(thermodynamic_state, sampler_state, move=weighted_move) + +By default the ``MCMCMove`` use a global ContextCache that creates ``Context`` on the +fastest available OpenMM platform. You can configure the default platform to use +before starting the simulation + +:: + + reference_platform = openmm.Platform.getPlatformByName('Reference') + cache.global_context_cache.platform = reference_platform + cache.global_context_cache.time_to_live = 10 # number of read/write operations + +Minimize and run the simulation for few iterations. + +:: + + sampler.minimize() + sampler.run(n_iterations=2) + +If you don't want to use a global cache, you can create local ones. + +:: + + local_cache1 = cache.ContextCache(capacity=5, time_to_live=50) + local_cache2 = cache.ContextCache(platform=reference_platform, capacity=1) + sequence_move = SequenceMove([HMCMove(), LangevinDynamicsMove()], context_cache=local_cache1) + ghmc_move = GHMCMove(context_cache=local_cache2) + +If you don't want to cache ``Context`` at all but create one every time, you can use +the ``DummyCache``. + +:: + + dummy_cache = cache.DummyContextCache(platform=reference_platform) + ghmc_move = GHMCMove(context_cache=dummy_cache) + +This book by Jun Liu is an excellent overview of Markov chain Monte Carlo: + +Jun S. Liu. Monte Carlo Strategies in Scientific Computing. Springer, 2008. + +MCMC samplers +------------- + +An MCMC sampler driver is provided that can either utilize a programmed sequence of moves or draw from a weighted set of moves. + +.. currentmodule:: openmmtools.mcmc +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + MCMCSampler + SequenceMove + WeightedMove + +MCMC move types +--------------- + +A number of MCMC component move types that can be arranged into groups or subclassed are provided. + +.. currentmodule:: openmmtools.mcmc +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + MCMCMove + BaseIntegratorMove + MetropolizedMove + IntegratorMove + LangevinDynamicsMove + GHMCMove + HMCMove + MonteCarloBarostatMove + MCDisplacementMove + MCRotationMove diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst new file mode 100644 index 000000000..04010463a --- /dev/null +++ b/docs/releasehistory.rst @@ -0,0 +1,4 @@ +Release History +=============== + +These are new features and improvements of note in each release. diff --git a/docs/rtd_requirements.txt b/docs/rtd_requirements.txt deleted file mode 100644 index de5b3563c..000000000 --- a/docs/rtd_requirements.txt +++ /dev/null @@ -1,4 +0,0 @@ -numpy -nose -numpydoc -mock diff --git a/docs/sampling.rst b/docs/sampling.rst new file mode 100644 index 000000000..e69de29bb diff --git a/docs/scripts.rst b/docs/scripts.rst new file mode 100644 index 000000000..74eca6648 --- /dev/null +++ b/docs/scripts.rst @@ -0,0 +1,9 @@ +.. _scripts:: + +:mod:`openmmtools.scripts` contains scripts that may be useful in testing your OpenMM installation is functioning correctly: + +Command-line scripts +-------------------- + +``./test-openmm-platforms`` will test the various platforms available to OpenMM to ensure that all systems in :mod:`openmmtools.testsystems` give consistent potential energies. +If differences in energies in excess of ``ENERGY_TOLERANCE`` (default: 0.06 kcal/mol) are detected, these systems will be serialized to XML for further debugging. diff --git a/docs/sphinxext/notebook_sphinxext.py b/docs/sphinxext/notebook_sphinxext.py deleted file mode 100644 index e2785c327..000000000 --- a/docs/sphinxext/notebook_sphinxext.py +++ /dev/null @@ -1,177 +0,0 @@ -import os -import shutil -import glob - -from sphinx.util.compat import Directive -from docutils import nodes -from docutils.parsers.rst import directives -from IPython.nbconvert import html, python - -from runipy.notebook_runner import NotebookRunner - - -HERE = os.path.dirname(os.path.abspath(__file__)) -IPYTHON_NOTEBOOK_DIR = "%s/../../examples" % HERE - -class NotebookDirective(Directive): - """Insert an evaluated notebook into a document - - This uses runipy and nbconvert to transform a path to an unevaluated notebook - into html suitable for embedding in a Sphinx document. - """ - required_arguments = 1 - optional_arguments = 1 - option_spec = {'skip_exceptions' : directives.flag} - - def run(self): - # check if raw html is supported - if not self.state.document.settings.raw_enabled: - raise self.warning('"%s" directive disabled.' % self.name) - - # get path to notebook - source_dir = os.path.dirname( - os.path.abspath(self.state.document.current_source)) - nb_basename = os.path.basename(self.arguments[0]) - rst_file = self.state_machine.document.attributes['source'] - rst_dir = os.path.abspath(os.path.dirname(rst_file)) - nb_abs_path = os.path.join(IPYTHON_NOTEBOOK_DIR, nb_basename) - - # Move files around. - rel_dir = os.path.relpath(rst_dir, setup.confdir) - rel_path = os.path.join(rel_dir, nb_basename) - dest_dir = os.path.join(setup.app.builder.outdir, rel_dir) - dest_path = os.path.join(dest_dir, nb_basename) - - if not os.path.exists(dest_dir): - os.makedirs(dest_dir) - - # Copy unevaluated script - try: - shutil.copyfile(nb_abs_path, dest_path) - except IOError: - raise RuntimeError("Unable to copy notebook to build destination. %s -> %s" % (nb_abs_path, dest_path)) - - dest_path_eval = dest_path.replace('.ipynb', '_evaluated.ipynb') - dest_path_script = dest_path.replace('.ipynb', '.py') - rel_path_eval = nb_basename.replace('.ipynb', '_evaluated.ipynb') - rel_path_script = nb_basename.replace('.ipynb', '.py') - - # Create python script vesion - unevaluated_text = nb_to_html(nb_abs_path) - script_text = nb_to_python(nb_abs_path) - f = open(dest_path_script, 'wb') - f.write(script_text.encode('utf8')) - f.close() - - skip_exceptions = 'skip_exceptions' in self.options - - try: - evaluated_text = evaluate_notebook(nb_abs_path, dest_path_eval, - skip_exceptions=skip_exceptions) - except: - # bail - return [] - - # Create link to notebook and script files - link_rst = "(" + \ - formatted_link(nb_basename) + "; " + \ - formatted_link(rel_path_eval) + "; " + \ - formatted_link(rel_path_script) + \ - ")" - - self.state_machine.insert_input([link_rst], rst_file) - - # create notebook node - attributes = {'format': 'html', 'source': 'nb_path'} - nb_node = notebook_node('', evaluated_text, **attributes) - (nb_node.source, nb_node.line) = \ - self.state_machine.get_source_and_line(self.lineno) - - # add dependency - self.state.document.settings.record_dependencies.add(nb_abs_path) - - # clean up png files left behind by notebooks. - png_files = glob.glob("*.png") - fits_files = glob.glob("*.fits") - h5_files = glob.glob("*.h5") - for file in png_files: - os.remove(file) - - return [nb_node] - - - -class notebook_node(nodes.raw): - pass - -def nb_to_python(nb_path): - """convert notebook to python script""" - exporter = python.PythonExporter() - output, resources = exporter.from_filename(nb_path) - return output - -def nb_to_html(nb_path): - """convert notebook to html""" - exporter = html.HTMLExporter(template_file='full') - output, resources = exporter.from_filename(nb_path) - header = output.split('', 1)[1].split('',1)[0] - body = output.split('', 1)[1].split('',1)[0] - - # http://imgur.com/eR9bMRH - header = header.replace(''] - lines.append(header) - lines.append(body) - lines.append('') - return '\n'.join(lines) - -def evaluate_notebook(nb_path, dest_path=None, skip_exceptions=False): - # Create evaluated version and save it to the dest path. - # Always use --pylab so figures appear inline - # perhaps this is questionable? - nb_runner = NotebookRunner(nb_in=nb_path, pylab=True) - nb_runner.run_notebook(skip_exceptions=skip_exceptions) - if dest_path is None: - dest_path = 'temp_evaluated.ipynb' - nb_runner.save_notebook(dest_path) - ret = nb_to_html(dest_path) - if dest_path is 'temp_evaluated.ipynb': - os.remove(dest_path) - return ret - -def formatted_link(path): - return "`%s <%s>`__" % (os.path.basename(path), path) - -def visit_notebook_node(self, node): - self.visit_raw(node) - -def depart_notebook_node(self, node): - self.depart_raw(node) - -def setup(app): - setup.app = app - setup.config = app.config - setup.confdir = app.confdir - - app.add_node(notebook_node, - html=(visit_notebook_node, depart_notebook_node)) - - app.add_directive('notebook', NotebookDirective) - diff --git a/docs/sphinxext/notebookcell_sphinxext.py b/docs/sphinxext/notebookcell_sphinxext.py deleted file mode 100644 index 5d122a38a..000000000 --- a/docs/sphinxext/notebookcell_sphinxext.py +++ /dev/null @@ -1,75 +0,0 @@ -import os -import glob -import io - -from sphinx.util.compat import Directive -from docutils.parsers.rst import directives - -from IPython.nbformat import current - -from notebook_sphinxext import notebook_node, visit_notebook_node, \ - depart_notebook_node, evaluate_notebook - - -class NotebookCellDirective(Directive): - """Insert an evaluated notebook cell into a document - - This uses runipy and nbconvert to transform an inline python - script into html suitable for embedding in a Sphinx document. - """ - required_arguments = 0 - optional_arguments = 1 - has_content = True - option_spec = {'skip_exceptions': directives.flag} - - def run(self): - # check if raw html is supported - if not self.state.document.settings.raw_enabled: - raise self.warning('"%s" directive disabled.' % self.name) - - # Construct notebook from cell content - content = "\n".join(self.content) - with open("temp.py", "w") as f: - f.write(content) - - convert_to_ipynb('temp.py', 'temp.ipynb') - - skip_exceptions = 'skip_exceptions' in self.options - - try: - evaluated_text = \ - evaluate_notebook('temp.ipynb', skip_exceptions=skip_exceptions) - except: - # bail - return [] - - # create notebook node - attributes = {'format': 'html', 'source': 'nb_path'} - nb_node = notebook_node('', evaluated_text, **attributes) - (nb_node.source, nb_node.line) = \ - self.state_machine.get_source_and_line(self.lineno) - - # clean up - files = glob.glob("*.png") + ['temp.py', 'temp.ipynb'] - for file in files: - os.remove(file) - - return [nb_node] - - -def setup(app): - setup.app = app - setup.config = app.config - setup.confdir = app.confdir - - app.add_node(notebook_node, - html=(visit_notebook_node, depart_notebook_node)) - - app.add_directive('notebook-cell', NotebookCellDirective) - - -def convert_to_ipynb(py_file, ipynb_file): - with io.open(py_file, 'r', encoding='utf-8') as f: - notebook = current.reads(f.read(), format='py') - with io.open(ipynb_file, 'w', encoding='utf-8') as f: - current.write(notebook, f, format='ipynb') diff --git a/docs/states.rst b/docs/states.rst new file mode 100644 index 000000000..5ae96f701 --- /dev/null +++ b/docs/states.rst @@ -0,0 +1,23 @@ +.. _states:: + +Thermodynamic and Sampler States +================================ + +The module :mod:`openmmtools.states` contains classes to maintain a consistent state of the simulation. + + - :class:`ThermodynamicState`: Represent and manipulate the thermodynamic state of OpenMM `System `_ and `Context `_ objects. + - :class:`SamplerState`: Represent and cache the state of the simulation that changes when the `System `_ is integrated. + - :class:`CompoundThermodynamicState`: Extend the :class:`ThermodynamicState` to handle parameters other than temperature and pressure through the implementations of the :class:`IComposableState` abstract class. + +States +------ + +.. currentmodule:: openmmtools.states +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + ThermodynamicState + SamplerState + CompoundThermodynamicState + IComposableState diff --git a/docs/testsystems.rst b/docs/testsystems.rst index 349f3c351..06b3509ec 100644 --- a/docs/testsystems.rst +++ b/docs/testsystems.rst @@ -1,8 +1,150 @@ +.. _testsystems:: + +Test Systems +============ + +:mod:`openmmtools.testsystems` contains a variety of test systems useful for benchmarking, validation, testing, and debugging. + +.. TODO: + Categories these tests into useful groupings, such as physical systems, artificial systems for testing OpenMM, easy to equilibrate systems, benchmarking systems, protein systems, protein-ligand systems, fluids, solids, etc. + Can we tag the classes in the code with certain keywords and do this automatically? + +Analytically tractable systems +------------------------------ + +These test systems are simple test systems where some properties are analytically tractable. + .. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + HarmonicOscillator + PowerOscillator + ConstraintCoupledHarmonicOscillator + HarmonicOscillatorArray + IdealGas + MolecularIdealGas + Diatom + CustomExternalForcesTestSystem + CustomGBForceSystem + LennardJonesPair -The :module:`testsystems` Module -====================== +Clusters and simple fluids +-------------------------- + +.. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + DiatomicFluid + UnconstrainedDiatomicFluid + ConstrainedDiatomicFluid + DipolarFluid + UnconstrainedDipolarFluid + ConstrainedDipolarFluid + LennardJonesCluster + LennardJonesFluid + LennardJonesFluidTruncated + LennardJonesFluidSwitched + LennardJonesGrid + CustomLennardJonesFluidMixture + WCAFluid + TolueneVacuum + TolueneImplicit + TolueneImplicitHCT + TolueneImplicitOBC1 + TolueneImplicitOBC2 + TolueneImplicitGBn + TolueneImplicitGBn2 + MethanolBox + +Solids +------ + +.. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + SodiumChlorideCrystal + +Water boxes +----------- + +.. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ -:module:`testsystems` contains a number of test systems that you can use with OpenMM, many of which have analytically computable properties that can be compared with simulation results. + WaterBox + FlexibleWaterBox + FlexibleReactionFieldWaterBox + FlexiblePMEWaterBox + PMEWaterBox + GiantFlexibleWaterBox + FourSiteWaterBox + FiveSiteWaterBox + DischargedWaterBox + FlexibleDischargedWaterBox + GiantFlexibleDischargedWaterBox + DischargedWaterBoxHsites + AlchemicalWaterBox + +Peptide and protein systems +--------------------------- + +.. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + AlanineDipeptideVacuum + AlanineDipeptideImplicit + AlanineDipeptideExplicit + DHFRExplicit + LysozymeImplicit + SrcImplicit + SrcExplicit + SrcExplicitReactionField + +Complexes +--------- + +.. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + HostGuestVacuum + HostGuestImplicit + HostGuestImplicitHCT + HostGuestImplicitOBC1 + HostGuestImplicitOBC2 + HostGuestImplicitGBn + HostGuestImplicitGBn2 + HostGuestExplicit + +Polarizable test systems +------------------------ + +.. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + AMOEBAIonBox + AMOEBAProteinBox + +Test system base classes +------------------------ + +These are base classes you can inherit from to develop new test systems. + +.. currentmodule:: openmmtools.testsystems +.. autosummary:: + :nosignatures: + :toctree: api/generated/ -.. automodule:: openmmtools.testsystems + TestSystem diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/LICENSE b/docs/themes/sphinx_rtd_theme-0.1.5/LICENSE deleted file mode 100644 index 921f07388..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/LICENSE +++ /dev/null @@ -1,20 +0,0 @@ -The MIT License (MIT) - -Copyright (c) 2013 Dave Snider - -Permission is hereby granted, free of charge, to any person obtaining a copy of -this software and associated documentation files (the "Software"), to deal in -the Software without restriction, including without limitation the rights to -use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of -the Software, and to permit persons to whom the Software is furnished to do so, -subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS -FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR -COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER -IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN -CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/MANIFEST.in b/docs/themes/sphinx_rtd_theme-0.1.5/MANIFEST.in deleted file mode 100644 index eaca81d85..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/MANIFEST.in +++ /dev/null @@ -1,10 +0,0 @@ -include *.txt -include LICENSE -recursive-include sphinx_rtd_theme *.conf -recursive-include sphinx_rtd_theme *.css -recursive-include sphinx_rtd_theme *.eot -recursive-include sphinx_rtd_theme *.html -recursive-include sphinx_rtd_theme *.js -recursive-include sphinx_rtd_theme *.svg -recursive-include sphinx_rtd_theme *.ttf -recursive-include sphinx_rtd_theme *.woff diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/PKG-INFO b/docs/themes/sphinx_rtd_theme-0.1.5/PKG-INFO deleted file mode 100644 index f54808e76..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/PKG-INFO +++ /dev/null @@ -1,154 +0,0 @@ -Metadata-Version: 1.1 -Name: sphinx_rtd_theme -Version: 0.1.5 -Summary: ReadTheDocs.org theme for Sphinx, 2013 version. -Home-page: https://github.com/snide/sphinx_rtd_theme/ -Author: Dave Snider -Author-email: dave.snider@gmail.com -License: MIT -Description: .. _readthedocs.org: http://www.readthedocs.org - .. _bower: http://www.bower.io - .. _sphinx: http://www.sphinx-doc.org - .. _compass: http://www.compass-style.org - .. _sass: http://www.sass-lang.com - .. _wyrm: http://www.github.com/snide/wyrm/ - .. _grunt: http://www.gruntjs.com - .. _node: http://www.nodejs.com - .. _demo: http://docs.readthedocs.org - - ************************** - Read the Docs Sphinx Theme - ************************** - - View a working demo_ over on readthedocs.org_. - - This is a prototype mobile-friendly sphinx_ theme I made for readthedocs.org_. It's - currently in development and includes some rtd variable checks that can be ignored - if you're just trying to use it on your project outside of that site. - - .. image:: screen_mobile.png - :width: 100% - - Installation - ============ - - Via package - ----------- - - Download the package or add it to your ``requirements.txt`` file: - - .. code:: bash - - $ pip install sphinx_rtd_theme - - In your ``conf.py`` file: - - .. code:: python - - import sphinx_rtd_theme - - html_theme = "sphinx_rtd_theme" - - html_theme_path = [sphinx_rtd_theme.get_html_theme_path()] - - Via git or download - ------------------- - - Symlink or subtree the ``sphinx_rtd_theme/sphinx_rtd_theme`` repository into your documentation at - ``docs/_themes/sphinx_rtd_theme`` then add the following two settings to your Sphinx - conf.py file: - - .. code:: python - - html_theme = "sphinx_rtd_theme" - html_theme_path = ["_themes", ] - - How the Table of Contents builds - ================================ - - Currently the left menu will build based upon any ``toctree(s)`` defined in your index.rst file. - It outputs 2 levels of depth, which should give your visitors a high level of access to your - docs. If no toctrees are set the theme reverts to sphinx's usual local toctree. - - It's important to note that if you don't follow the same styling for your rST headers across - your documents, the toctree will misbuild, and the resulting menu might not show the correct - depth when it renders. - - Contributing or modifying the theme - =================================== - - The sphinx_rtd_theme is primarily a sass_ project that requires a few other sass libraries. I'm - using bower_ to manage these dependencies and compass_ to build the css. The good news is - I have a very nice set of grunt_ operations that will not only load these dependecies, but watch - for changes, rebuild the sphinx demo docs and build a distributable version of the theme. - The bad news is this means you'll need to set up your environment similar to that - of a front-end developer (vs. that of a python developer). That means installing node and ruby. - - Set up your environment - ----------------------- - - 1. Install sphinx_ into a virtual environment. - - .. code:: - - pip install sphinx - - 2. Install sass and compass - - .. code:: - - gem install sass compass - - 2. Install node, bower and grunt. - - .. code:: - - // Install node - brew install node - - // Install bower and grunt - npm install -g bower grunt-cli - - // Now that everything is installed, let's install the theme dependecies. - npm install - - Now that our environment is set up, make sure you're in your virtual environment, go to - this repository in your terminal and run grunt: - - .. code:: - - grunt - - This default task will do the following **very cool things that make it worth the trouble**. - - 1. It'll install and update any bower dependencies. - 2. It'll run sphinx and build new docs. - 3. It'll watch for changes to the sass files and build css from the changes. - 4. It'll rebuild the sphinx docs anytime it notices a change to .rst, .html, .js - or .css files. - - Before you send a Pull Request - ------------------------------ - - When you're done with your edits, you can run ``grunt build`` to clean out the old - files and rebuild a new distribution, compressing the css and cleaning out - extraneous files. Please do this before you send in a PR. - - TODO - ==== - * Build real demo docs with lots of rst examples - * Update to font-awesome 4.0 and have it build from bower, not the copy/paste hack I have now. - * Separate some sass variables at the theme level so you can overwrite some basic colors. - * Add the ability to set a logo. - -Platform: UNKNOWN -Classifier: Development Status :: 3 - Alpha -Classifier: License :: OSI Approved :: BSD License -Classifier: Environment :: Console -Classifier: Environment :: Web Environment -Classifier: Intended Audience :: Developers -Classifier: Programming Language :: Python :: 2.7 -Classifier: Programming Language :: Python :: 3 -Classifier: Operating System :: OS Independent -Classifier: Topic :: Documentation -Classifier: Topic :: Software Development :: Documentation diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/README.rst b/docs/themes/sphinx_rtd_theme-0.1.5/README.rst deleted file mode 100644 index 2a3e8b4a7..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/README.rst +++ /dev/null @@ -1,134 +0,0 @@ -.. _readthedocs.org: http://www.readthedocs.org -.. _bower: http://www.bower.io -.. _sphinx: http://www.sphinx-doc.org -.. _compass: http://www.compass-style.org -.. _sass: http://www.sass-lang.com -.. _wyrm: http://www.github.com/snide/wyrm/ -.. _grunt: http://www.gruntjs.com -.. _node: http://www.nodejs.com -.. _demo: http://docs.readthedocs.org - -************************** -Read the Docs Sphinx Theme -************************** - -View a working demo_ over on readthedocs.org_. - -This is a prototype mobile-friendly sphinx_ theme I made for readthedocs.org_. It's -currently in development and includes some rtd variable checks that can be ignored -if you're just trying to use it on your project outside of that site. - -.. image:: screen_mobile.png - :width: 100% - -Installation -============ - -Via package ------------ - -Download the package or add it to your ``requirements.txt`` file: - -.. code:: bash - - $ pip install sphinx_rtd_theme - -In your ``conf.py`` file: - -.. code:: python - - import sphinx_rtd_theme - - html_theme = "sphinx_rtd_theme" - - html_theme_path = [sphinx_rtd_theme.get_html_theme_path()] - -Via git or download -------------------- - -Symlink or subtree the ``sphinx_rtd_theme/sphinx_rtd_theme`` repository into your documentation at -``docs/_themes/sphinx_rtd_theme`` then add the following two settings to your Sphinx -conf.py file: - -.. code:: python - - html_theme = "sphinx_rtd_theme" - html_theme_path = ["_themes", ] - -How the Table of Contents builds -================================ - -Currently the left menu will build based upon any ``toctree(s)`` defined in your index.rst file. -It outputs 2 levels of depth, which should give your visitors a high level of access to your -docs. If no toctrees are set the theme reverts to sphinx's usual local toctree. - -It's important to note that if you don't follow the same styling for your rST headers across -your documents, the toctree will misbuild, and the resulting menu might not show the correct -depth when it renders. - -Contributing or modifying the theme -=================================== - -The sphinx_rtd_theme is primarily a sass_ project that requires a few other sass libraries. I'm -using bower_ to manage these dependencies and compass_ to build the css. The good news is -I have a very nice set of grunt_ operations that will not only load these dependecies, but watch -for changes, rebuild the sphinx demo docs and build a distributable version of the theme. -The bad news is this means you'll need to set up your environment similar to that -of a front-end developer (vs. that of a python developer). That means installing node and ruby. - -Set up your environment ------------------------ - -1. Install sphinx_ into a virtual environment. - -.. code:: - - pip install sphinx - -2. Install sass and compass - -.. code:: - - gem install sass compass - -2. Install node, bower and grunt. - -.. code:: - - // Install node - brew install node - - // Install bower and grunt - npm install -g bower grunt-cli - - // Now that everything is installed, let's install the theme dependecies. - npm install - -Now that our environment is set up, make sure you're in your virtual environment, go to -this repository in your terminal and run grunt: - -.. code:: - - grunt - -This default task will do the following **very cool things that make it worth the trouble**. - -1. It'll install and update any bower dependencies. -2. It'll run sphinx and build new docs. -3. It'll watch for changes to the sass files and build css from the changes. -4. It'll rebuild the sphinx docs anytime it notices a change to .rst, .html, .js - or .css files. - -Before you send a Pull Request ------------------------------- - -When you're done with your edits, you can run ``grunt build`` to clean out the old -files and rebuild a new distribution, compressing the css and cleaning out -extraneous files. Please do this before you send in a PR. - -TODO -==== -* Build real demo docs with lots of rst examples -* Update to font-awesome 4.0 and have it build from bower, not the copy/paste hack I have now. -* Separate some sass variables at the theme level so you can overwrite some basic colors. -* Add the ability to set a logo. diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/requirements.txt b/docs/themes/sphinx_rtd_theme-0.1.5/requirements.txt deleted file mode 100644 index b8f7aa674..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/requirements.txt +++ /dev/null @@ -1 +0,0 @@ -sphinx>=1.1 diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/setup.cfg b/docs/themes/sphinx_rtd_theme-0.1.5/setup.cfg deleted file mode 100644 index 861a9f554..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/setup.cfg +++ /dev/null @@ -1,5 +0,0 @@ -[egg_info] -tag_build = -tag_date = 0 -tag_svn_revision = 0 - diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/setup.py b/docs/themes/sphinx_rtd_theme-0.1.5/setup.py deleted file mode 100644 index 47df30e3e..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/setup.py +++ /dev/null @@ -1,43 +0,0 @@ -# -*- coding: utf-8 -*- -"""`sphinx_rtd_theme` lives on `Github`_. - -.. _github: https://www.github.com/snide/sphinx_rtd_theme - -""" -from setuptools import setup -from sphinx_rtd_theme import __version__ - - -setup( - name='sphinx_rtd_theme', - version=__version__, - url='https://github.com/snide/sphinx_rtd_theme/', - license='MIT', - author='Dave Snider', - author_email='dave.snider@gmail.com', - description='ReadTheDocs.org theme for Sphinx, 2013 version.', - long_description=open('README.rst').read(), - zip_safe=False, - packages=['sphinx_rtd_theme'], - package_data={'sphinx_rtd_theme': [ - 'theme.conf', - '*.html', - 'static/css/*.css', - 'static/js/*.js', - 'static/font/*.*' - ]}, - include_package_data=True, - install_requires=open('requirements.txt').read().splitlines(), - classifiers=[ - 'Development Status :: 3 - Alpha', - 'License :: OSI Approved :: BSD License', - 'Environment :: Console', - 'Environment :: Web Environment', - 'Intended Audience :: Developers', - 'Programming Language :: Python :: 2.7', - 'Programming Language :: Python :: 3', - 'Operating System :: OS Independent', - 'Topic :: Documentation', - 'Topic :: Software Development :: Documentation', - ], -) diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/__init__.py b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/__init__.py deleted file mode 100644 index 1440863d6..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/__init__.py +++ /dev/null @@ -1,17 +0,0 @@ -"""Sphinx ReadTheDocs theme. - -From https://github.com/ryan-roemer/sphinx-bootstrap-theme. - -""" -import os - -VERSION = (0, 1, 5) - -__version__ = ".".join(str(v) for v in VERSION) -__version_full__ = __version__ - - -def get_html_theme_path(): - """Return list of HTML theme paths.""" - cur_dir = os.path.abspath(os.path.dirname(os.path.dirname(__file__))) - return cur_dir diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/breadcrumbs.html b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/breadcrumbs.html deleted file mode 100644 index 1d2e77898..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/breadcrumbs.html +++ /dev/null @@ -1,11 +0,0 @@ - -
- diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/footer.html b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/footer.html deleted file mode 100644 index e42d753ff..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/footer.html +++ /dev/null @@ -1,30 +0,0 @@ -
- {% if next or prev %} -
- {% if next %} - Next - {% endif %} - {% if prev %} - Previous - {% endif %} -
- {% endif %} - -
- -

- {%- if show_copyright %} - {%- if hasdoc('copyright') %} - {% trans path=pathto('copyright'), copyright=copyright|e %}© Copyright {{ copyright }}.{% endtrans %} - {%- else %} - {% trans copyright=copyright|e %}© Copyright {{ copyright }}.{% endtrans %} - {%- endif %} - {%- endif %} - - {%- if last_updated %} - {% trans last_updated=last_updated|e %}Last updated on {{ last_updated }}.{% endtrans %} - {%- endif %} -

- - {% trans %}Sphinx theme provided by Read the Docs{% endtrans %} -
diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/layout.html b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/layout.html deleted file mode 100644 index 527f0d1e9..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/layout.html +++ /dev/null @@ -1,139 +0,0 @@ -{# TEMPLATE VAR SETTINGS #} -{%- set url_root = pathto('', 1) %} -{%- if url_root == '#' %}{% set url_root = '' %}{% endif %} -{%- if not embedded and docstitle %} - {%- set titlesuffix = " — "|safe + docstitle|e %} -{%- else %} - {%- set titlesuffix = "" %} -{%- endif %} - - - - - - - - {% block htmltitle %} - {{ title|striptags|e }}{{ titlesuffix }} - {% endblock %} - - {# FAVICON #} - {% if favicon %} - - {% endif %} - - {# CSS #} - - - {# JS #} - {% if not embedded %} - - - {%- for scriptfile in script_files %} - - {%- endfor %} - - {% if use_opensearch %} - - {% endif %} - - {% endif %} - - {# RTD hosts these file themselves, so just load on non RTD builds #} - {% if not READTHEDOCS %} - - - {% endif %} - - {% for cssfile in css_files %} - - {% endfor %} - - {%- block linktags %} - {%- if hasdoc('about') %} - - {%- endif %} - {%- if hasdoc('genindex') %} - - {%- endif %} - {%- if hasdoc('search') %} - - {%- endif %} - {%- if hasdoc('copyright') %} - - {%- endif %} - - {%- if parents %} - - {%- endif %} - {%- if next %} - - {%- endif %} - {%- if prev %} - - {%- endif %} - {%- endblock %} - {%- block extrahead %} {% endblock %} - - - - - - - -
- - {# SIDE NAV, TOGGLES ON MOBILE #} - - -
- - {# MOBILE NAV, TRIGGLES SIDE NAV ON TOGGLE #} - - - - {# PAGE CONTENT #} -
-
- {% include "breadcrumbs.html" %} - {% block body %}{% endblock %} - {% include "footer.html" %} -
-
- -
- -
- {% include "versions.html" %} - - diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/layout_old.html b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/layout_old.html deleted file mode 100644 index deb8df2a1..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/layout_old.html +++ /dev/null @@ -1,205 +0,0 @@ -{# - basic/layout.html - ~~~~~~~~~~~~~~~~~ - - Master layout template for Sphinx themes. - - :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS. - :license: BSD, see LICENSE for details. -#} -{%- block doctype -%} - -{%- endblock %} -{%- set reldelim1 = reldelim1 is not defined and ' »' or reldelim1 %} -{%- set reldelim2 = reldelim2 is not defined and ' |' or reldelim2 %} -{%- set render_sidebar = (not embedded) and (not theme_nosidebar|tobool) and - (sidebars != []) %} -{%- set url_root = pathto('', 1) %} -{# XXX necessary? #} -{%- if url_root == '#' %}{% set url_root = '' %}{% endif %} -{%- if not embedded and docstitle %} - {%- set titlesuffix = " — "|safe + docstitle|e %} -{%- else %} - {%- set titlesuffix = "" %} -{%- endif %} - -{%- macro relbar() %} -
-

{{ _('Navigation') }}

-
    - {%- for rellink in rellinks %} -
  • - {{ rellink[3] }} - {%- if not loop.first %}{{ reldelim2 }}{% endif %}
    • - {%- endfor %} - {%- block rootrellink %} -
  • {{ shorttitle|e }}{{ reldelim1 }}
    • - {%- endblock %} - {%- for parent in parents %} -
  • {{ parent.title }}{{ reldelim1 }}
    • - {%- endfor %} - {%- block relbaritems %} {% endblock %} -
-
-{%- endmacro %} - -{%- macro sidebar() %} - {%- if render_sidebar %} -
-
- {%- block sidebarlogo %} - {%- if logo %} - - {%- endif %} - {%- endblock %} - {%- if sidebars != None %} - {#- new style sidebar: explicitly include/exclude templates #} - {%- for sidebartemplate in sidebars %} - {%- include sidebartemplate %} - {%- endfor %} - {%- else %} - {#- old style sidebars: using blocks -- should be deprecated #} - {%- block sidebartoc %} - {%- include "localtoc.html" %} - {%- endblock %} - {%- block sidebarrel %} - {%- include "relations.html" %} - {%- endblock %} - {%- block sidebarsourcelink %} - {%- include "sourcelink.html" %} - {%- endblock %} - {%- if customsidebar %} - {%- include customsidebar %} - {%- endif %} - {%- block sidebarsearch %} - {%- include "searchbox.html" %} - {%- endblock %} - {%- endif %} -
-
- {%- endif %} -{%- endmacro %} - -{%- macro script() %} - - {%- for scriptfile in script_files %} - - {%- endfor %} -{%- endmacro %} - -{%- macro css() %} - - - {%- for cssfile in css_files %} - - {%- endfor %} -{%- endmacro %} - - - - - {{ metatags }} - {%- block htmltitle %} - {{ title|striptags|e }}{{ titlesuffix }} - {%- endblock %} - {{ css() }} - {%- if not embedded %} - {{ script() }} - {%- if use_opensearch %} - - {%- endif %} - {%- if favicon %} - - {%- endif %} - {%- endif %} -{%- block linktags %} - {%- if hasdoc('about') %} - - {%- endif %} - {%- if hasdoc('genindex') %} - - {%- endif %} - {%- if hasdoc('search') %} - - {%- endif %} - {%- if hasdoc('copyright') %} - - {%- endif %} - - {%- if parents %} - - {%- endif %} - {%- if next %} - - {%- endif %} - {%- if prev %} - - {%- endif %} -{%- endblock %} -{%- block extrahead %} {% endblock %} - - -{%- block header %}{% endblock %} - -{%- block relbar1 %}{{ relbar() }}{% endblock %} - -{%- block content %} - {%- block sidebar1 %} {# possible location for sidebar #} {% endblock %} - -
- {%- block document %} -
- {%- if render_sidebar %} -
- {%- endif %} -
- {% block body %} {% endblock %} -
- {%- if render_sidebar %} -
- {%- endif %} -
- {%- endblock %} - - {%- block sidebar2 %}{{ sidebar() }}{% endblock %} -
-
-{%- endblock %} - -{%- block relbar2 %}{{ relbar() }}{% endblock %} - -{%- block footer %} -
- {%- if show_copyright %} - {%- if hasdoc('copyright') %} - {% trans path=pathto('copyright'), copyright=copyright|e %}© Copyright {{ copyright }}.{% endtrans %} - {%- else %} - {% trans copyright=copyright|e %}© Copyright {{ copyright }}.{% endtrans %} - {%- endif %} - {%- endif %} - {%- if last_updated %} - {% trans last_updated=last_updated|e %}Last updated on {{ last_updated }}.{% endtrans %} - {%- endif %} - {%- if show_sphinx %} - {% trans sphinx_version=sphinx_version|e %}Created using Sphinx {{ sphinx_version }}.{% endtrans %} - {%- endif %} -
-

asdf asdf asdf asdf 22

-{%- endblock %} - - - diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/search.html b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/search.html deleted file mode 100644 index d8bbe6901..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/search.html +++ /dev/null @@ -1,50 +0,0 @@ -{# - basic/search.html - ~~~~~~~~~~~~~~~~~ - - Template for the search page. - - :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS. - :license: BSD, see LICENSE for details. -#} -{%- extends "layout.html" %} -{% set title = _('Search') %} -{% set script_files = script_files + ['_static/searchtools.js'] %} -{% block extrahead %} - - {# this is used when loading the search index using $.ajax fails, - such as on Chrome for documents on localhost #} - - {{ super() }} -{% endblock %} -{% block body %} - - - {% if search_performed %} -

{{ _('Search Results') }}

- {% if not search_results %} -

{{ _('Your search did not match any documents. Please make sure that all words are spelled correctly and that you\'ve selected enough categories.') }}

- {% endif %} - {% endif %} -
- {% if search_results %} -
    - {% for href, caption, context in search_results %} -
  • - {{ caption }} -

    {{ context|e }}

    -
    • - {% endfor %} -
- {% endif %} -
-{% endblock %} diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/searchbox.html b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/searchbox.html deleted file mode 100644 index 7668224ee..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/searchbox.html +++ /dev/null @@ -1,5 +0,0 @@ -
- - - -
diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/static/css/badge_only.css b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/static/css/badge_only.css deleted file mode 100644 index 7fccc414b..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/static/css/badge_only.css +++ /dev/null @@ -1 +0,0 @@ -.font-smooth,.icon:before{-webkit-font-smoothing:antialiased}.clearfix{*zoom:1}.clearfix:before,.clearfix:after{display:table;content:""}.clearfix:after{clear:both}@font-face{font-family:fontawesome-webfont;font-weight:normal;font-style:normal;src:url("../font/fontawesome_webfont.eot");src:url("../font/fontawesome_webfont.eot?#iefix") format("embedded-opentype"),url("../font/fontawesome_webfont.woff") format("woff"),url("../font/fontawesome_webfont.ttf") format("truetype"),url("../font/fontawesome_webfont.svg#fontawesome-webfont") format("svg")}.icon:before{display:inline-block;font-family:fontawesome-webfont;font-style:normal;font-weight:normal;line-height:1;text-decoration:inherit}a .icon{display:inline-block;text-decoration:inherit}li .icon{display:inline-block}li .icon-large:before,li .icon-large:before{width:1.875em}ul.icons{list-style-type:none;margin-left:2em;text-indent:-0.8em}ul.icons li .icon{width:0.8em}ul.icons li .icon-large:before,ul.icons li .icon-large:before{vertical-align:baseline}.icon-book:before{content:"\f02d"}.icon-caret-down:before{content:"\f0d7"}.icon-caret-up:before{content:"\f0d8"}.icon-caret-left:before{content:"\f0d9"}.icon-caret-right:before{content:"\f0da"}.rst-versions{position:fixed;bottom:0;left:0;width:300px;color:#fcfcfc;background:#1f1d1d;border-top:solid 10px #343131;font-family:"Lato","proxima-nova","Helvetica Neue",Arial,sans-serif;z-index:400}.rst-versions a{color:#2980b9;text-decoration:none}.rst-versions .rst-badge-small{display:none}.rst-versions .rst-current-version{padding:12px;background-color:#272525;display:block;text-align:right;font-size:90%;cursor:pointer;color:#27ae60;*zoom:1}.rst-versions .rst-current-version:before,.rst-versions .rst-current-version:after{display:table;content:""}.rst-versions .rst-current-version:after{clear:both}.rst-versions .rst-current-version .icon{color:#fcfcfc}.rst-versions .rst-current-version .icon-book{float:left}.rst-versions .rst-current-version.rst-out-of-date{background-color:#e74c3c;color:#fff}.rst-versions.shift-up .rst-other-versions{display:block}.rst-versions .rst-other-versions{font-size:90%;padding:12px;color:gray;display:none}.rst-versions .rst-other-versions hr{display:block;height:1px;border:0;margin:20px 0;padding:0;border-top:solid 1px #413d3d}.rst-versions .rst-other-versions dd{display:inline-block;margin:0}.rst-versions .rst-other-versions dd a{display:inline-block;padding:6px;color:#fcfcfc}.rst-versions.rst-badge{width:auto;bottom:20px;right:20px;left:auto;border:none;max-width:300px}.rst-versions.rst-badge .icon-book{float:none}.rst-versions.rst-badge.shift-up .rst-current-version{text-align:right}.rst-versions.rst-badge.shift-up .rst-current-version .icon-book{float:left}.rst-versions.rst-badge .rst-current-version{width:auto;height:30px;line-height:30px;padding:0 6px;display:block;text-align:center}@media screen and (max-width: 768px){.rst-versions{width:85%;display:none}.rst-versions.shift{display:block}img{width:100%;height:auto}} diff --git a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/static/css/theme.css b/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/static/css/theme.css deleted file mode 100644 index b61fd9d01..000000000 --- a/docs/themes/sphinx_rtd_theme-0.1.5/sphinx_rtd_theme/static/css/theme.css +++ /dev/null @@ -1,3739 +0,0 @@ -* { - -webkit-box-sizing:border-box; - -moz-box-sizing:border-box; - box-sizing:border-box -} - -article,aside,details,figcaption,figure,footer,header,hgroup,nav,section { - display:block -} - -audio,canvas,video { - display:inline-block; - *display:inline; - *zoom:1 -} -audio:not([controls]) { - display:none -} -[hidden] { - display:none -} -* { - -webkit-box-sizing:border-box; - -moz-box-sizing:border-box; - box-sizing:border-box -} -html { - font-size:100%; - -webkit-text-size-adjust:100%; - -ms-text-size-adjust:100%; - background: #343131; - min-height: 100%; -} -body { - margin:0 -} -a:hover,a:active { - outline:0 -} -abbr[title] { - border-bottom:1px dotted -} -b,strong { - font-weight:bold -} -blockquote { - margin:0 -} -dfn { - font-style:italic -} -hr { - display:block; - height:1px; - border:0; - border-top:1px solid #ccc; - margin:20px 0; - padding:0 -} -ins { - background:#ff9; - color:#000; - text-decoration:none -} -mark { - background:#ff0; - color:#000; - font-style:italic; - font-weight:bold -} -pre,code,.rst-content tt,kbd,samp { - font-family:monospace,serif; - _font-family:"courier new",monospace; - font-size:1em -} -pre { - white-space:pre -} -q { - quotes:none -} -q:before,q:after { - content:""; - content:none -} -small { - font-size:85% -} -sub,sup { - font-size:75%; - line-height:0; - position:relative; - vertical-align:baseline -} -sup { - top:-0.5em -} -sub { - bottom:-0.25em -} -ul,ol,dl { - margin:0; - padding:0; - list-style:none; - list-style-image:none -} -li { - list-style:none -} -dd { - margin:0 -} -img { - border:0; - -ms-interpolation-mode:bicubic; - vertical-align:middle; - max-width:100% -} -svg:not(:root) { - overflow:hidden -} -figure { - margin:0 -} -form { - margin:0 -} -fieldset { - border:0; - margin:0; - padding:0 -} -label { - cursor:pointer -} -legend { - border:0; - *margin-left:-7px; - padding:0; - white-space:normal -} -button,input,select,textarea { - font-size:100%; - margin:0; - vertical-align:baseline; - *vertical-align:middle -} -button,input { - line-height:normal -} -button,input[type="button"],input[type="reset"],input[type="submit"] { - cursor:pointer; - -webkit-appearance:button; - *overflow:visible -} -button[disabled],input[disabled] { - cursor:default -} -input[type="checkbox"],input[type="radio"] { - box-sizing:border-box; - padding:0; - *width:13px; - *height:13px -} -input[type="search"] { - -webkit-appearance:textfield; - -moz-box-sizing:content-box; - -webkit-box-sizing:content-box; - box-sizing:content-box -} -input[type="search"]::-webkit-search-decoration,input[type="search"]::-webkit-search-cancel-button { - -webkit-appearance:none -} -button::-moz-focus-inner,input::-moz-focus-inner { - border:0; - padding:0 -} -textarea { - overflow:auto; - vertical-align:top; - resize:vertical -} -table { - border-collapse:collapse; - border-spacing:0 -} -td { - vertical-align:top -} -.chromeframe { - margin:0.2em 0; - background:#ccc; - color:#000; - padding:0.2em 0 -} -.ir { - display:block; - border:0; - text-indent:-999em; - 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cursor:default -} -input[type="button"],input[type="reset"],input[type="submit"] { - -webkit-appearance:button; - cursor:pointer; - *overflow:visible -} -input[type="text"],input[type="password"],input[type="email"],input[type="url"],input[type="date"],input[type="month"],input[type="time"],input[type="datetime"],input[type="datetime-local"],input[type="week"],input[type="number"],input[type="search"],input[type="tel"],input[type="color"] { - -webkit-appearance:none; - padding:6px; - display:inline-block; - border:1px solid #ccc; - font-size:80%; - font-family:"Lato","proxima-nova","Helvetica Neue",Arial,sans-serif; - box-shadow:inset 0 1px 3px #ddd; - border-radius:0; - -webkit-transition:border 0.3s linear; - -moz-transition:border 0.3s linear; - transition:border 0.3s linear -} -input[type="datetime-local"] { - padding:0.34375em 0.625em -} -input[disabled] { - cursor:default -} -input[type="checkbox"],input[type="radio"] { - -webkit-box-sizing:border-box; - -moz-box-sizing:border-box; - 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cursor:not-allowed; - background-color:#fff; - color:#cad2d3; - border-color:transparent -} -.wy-checkbox,.wy-radio { - margin:0.5em 0; - color:#404040 !important; - display:block -} -.wy-form-message-inline { - display:inline-block; - *display:inline; - *zoom:1; - vertical-align:middle -} -.wy-input-prefix,.wy-input-suffix { - white-space:nowrap -} -.wy-input-prefix .wy-input-context,.wy-input-suffix .wy-input-context { - padding:6px; - display:inline-block; - font-size:80%; - background-color:#f3f6f6; - border:solid 1px #ccc; - color:#999 -} -.wy-input-suffix .wy-input-context { - border-left:0 -} -.wy-input-prefix .wy-input-context { - border-right:0 -} -.wy-inline-validate { - white-space:nowrap -} -.wy-inline-validate .wy-input-context { - padding:0.5em 0.625em; - display:inline-block; - font-size:80% -} -.wy-inline-validate.wy-inline-validate-success .wy-input-context { - color:#27ae60 -} -.wy-inline-validate.wy-inline-validate-danger .wy-input-context { - color:#e74c3c -} -.wy-inline-validate.wy-inline-validate-warning .wy-input-context { - color:#e67e22 -} -.wy-inline-validate.wy-inline-validate-info .wy-input-context { - color:#2980b9 -} -.wy-control-group { - margin-bottom:24px; - *zoom:1 -} -.wy-control-group:before,.wy-control-group:after { - display:table; - content:"" -} -.wy-control-group:after { - clear:both -} -.wy-control-group.wy-control-group-error .wy-form-message,.wy-control-group.wy-control-group-error label { - color:#e74c3c -} -.wy-control-group.wy-control-group-error input[type="text"],.wy-control-group.wy-control-group-error input[type="password"],.wy-control-group.wy-control-group-error input[type="email"],.wy-control-group.wy-control-group-error input[type="url"],.wy-control-group.wy-control-group-error input[type="date"],.wy-control-group.wy-control-group-error input[type="month"],.wy-control-group.wy-control-group-error input[type="time"],.wy-control-group.wy-control-group-error input[type="datetime"],.wy-control-group.wy-control-group-error input[type="datetime-local"],.wy-control-group.wy-control-group-error input[type="week"],.wy-control-group.wy-control-group-error input[type="number"],.wy-control-group.wy-control-group-error input[type="search"],.wy-control-group.wy-control-group-error input[type="tel"],.wy-control-group.wy-control-group-error input[type="color"] { - border:solid 2px #e74c3c -} -.wy-control-group.wy-control-group-error textarea { - border:solid 2px #e74c3c -} -.wy-control-group.fluid-input input[type="text"],.wy-control-group.fluid-input input[type="password"],.wy-control-group.fluid-input input[type="email"],.wy-control-group.fluid-input input[type="url"],.wy-control-group.fluid-input input[type="date"],.wy-control-group.fluid-input input[type="month"],.wy-control-group.fluid-input input[type="time"],.wy-control-group.fluid-input input[type="datetime"],.wy-control-group.fluid-input input[type="datetime-local"],.wy-control-group.fluid-input input[type="week"],.wy-control-group.fluid-input input[type="number"],.wy-control-group.fluid-input input[type="search"],.wy-control-group.fluid-input input[type="tel"],.wy-control-group.fluid-input input[type="color"] { - width:100% -} -.wy-form-message-inline { - display:inline-block; - padding-left:0.3em; - color:#666; - vertical-align:middle; - font-size:90% -} -.wy-form-message { - display:block; - color:#ccc; - font-size:70%; - margin-top:0.3125em; - font-style:italic -} -.wy-tag-input-group { - padding:4px 4px 0px 4px; - display:inline-block; - border:1px solid #ccc; - font-size:80%; - font-family:"Lato","proxima-nova","Helvetica Neue",Arial,sans-serif; - box-shadow:inset 0 1px 3px #ddd; - -webkit-transition:border 0.3s linear; - -moz-transition:border 0.3s linear; - transition:border 0.3s linear -} -.wy-tag-input-group .wy-tag { - display:inline-block; - background-color:rgba(0,0,0,0.1); - padding:0.5em 0.625em; - border-radius:2px; - position:relative; - margin-bottom:4px -} -.wy-tag-input-group .wy-tag .wy-tag-remove { - color:#ccc; - margin-left:5px -} -.wy-tag-input-group .wy-tag .wy-tag-remove:hover { - color:#e74c3c -} -.wy-tag-input-group label { - margin-left:5px; - display:inline-block; - margin-bottom:0 -} -.wy-tag-input-group input { - border:none; - font-size:100%; - margin-bottom:4px; - box-shadow:none -} -.wy-form-upload { - border:solid 1px #ccc; - border-bottom:solid 3px #ccc; - background-color:#fff; - padding:24px; - display:inline-block; - text-align:center; - cursor:pointer; - color:#404040; - -webkit-transition:border-color 0.1s ease-in; - -moz-transition:border-color 0.1s ease-in; - transition:border-color 0.1s ease-in; - *zoom:1 -} -.wy-form-upload:before,.wy-form-upload:after { - display:table; - content:"" -} -.wy-form-upload:after { - clear:both -} -@media screen and (max-width: 480px) { - .wy-form-upload - { - width:100% - } - -} -.wy-form-upload .image-drop { - display:none -} -.wy-form-upload .image-desktop { - display:none -} -.wy-form-upload .image-loading { - display:none -} -.wy-form-upload .wy-form-upload-icon { - display:block; - font-size:32px; - color:#b3b3b3 -} -.wy-form-upload .image-drop .wy-form-upload-icon { - color:#27ae60 -} -.wy-form-upload p { - font-size:90% -} -.wy-form-upload .wy-form-upload-image { - float:left; - margin-right:24px -} -@media screen and (max-width: 480px) { - .wy-form-upload .wy-form-upload-image - { - width:100%; - margin-bottom:24px - } - -} -.wy-form-upload img { - max-width:125px; - max-height:125px; - opacity:0.9; - -webkit-transition:opacity 0.1s ease-in; - -moz-transition:opacity 0.1s ease-in; - transition:opacity 0.1s ease-in -} -.wy-form-upload .wy-form-upload-content { - float:left -} -@media screen and (max-width: 480px) { - .wy-form-upload .wy-form-upload-content - { - width:100% - } - -} -.wy-form-upload:hover { - border-color:#b3b3b3; - color:#404040 -} -.wy-form-upload:hover .image-desktop { - display:block -} -.wy-form-upload:hover .image-drag { - display:none -} -.wy-form-upload:hover img { - opacity:1 -} -.wy-form-upload:active { - border-top:solid 3px #ccc; - border-bottom:solid 1px #ccc -} -.wy-form-upload.wy-form-upload-big { - width:100%; - text-align:center; - padding:72px -} -.wy-form-upload.wy-form-upload-big .wy-form-upload-content { - float:none -} -.wy-form-upload.wy-form-upload-file p { - margin-bottom:0 -} -.wy-form-upload.wy-form-upload-file .wy-form-upload-icon { - display:inline-block; - font-size:inherit -} -.wy-form-upload.wy-form-upload-drop { - background-color:#ddf7e8 -} -.wy-form-upload.wy-form-upload-drop .image-drop { - display:block -} -.wy-form-upload.wy-form-upload-drop .image-desktop { - display:none -} -.wy-form-upload.wy-form-upload-drop .image-drag { - display:none -} -.wy-form-upload.wy-form-upload-loading .image-drag { - display:none -} -.wy-form-upload.wy-form-upload-loading .image-desktop { - display:none -} -.wy-form-upload.wy-form-upload-loading .image-loading { - display:block -} -.wy-form-upload.wy-form-upload-loading .wy-input-prefix { - display:none -} -.wy-form-upload.wy-form-upload-loading p { - margin-bottom:0 -} -.rotate-90 { - -webkit-transform:rotate(90deg); - -moz-transform:rotate(90deg); - -ms-transform:rotate(90deg); - -o-transform:rotate(90deg); - transform:rotate(90deg) -} -.rotate-180 { - -webkit-transform:rotate(180deg); - -moz-transform:rotate(180deg); - -ms-transform:rotate(180deg); - -o-transform:rotate(180deg); - transform:rotate(180deg) -} -.rotate-270 { - -webkit-transform:rotate(270deg); - -moz-transform:rotate(270deg); - -ms-transform:rotate(270deg); - -o-transform:rotate(270deg); - transform:rotate(270deg) -} -.mirror { - -webkit-transform:scaleX(-1); - -moz-transform:scaleX(-1); - -ms-transform:scaleX(-1); - -o-transform:scaleX(-1); - transform:scaleX(-1) -} -.mirror.rotate-90 { - -webkit-transform:scaleX(-1) rotate(90deg); - -moz-transform:scaleX(-1) rotate(90deg); - -ms-transform:scaleX(-1) rotate(90deg); - -o-transform:scaleX(-1) rotate(90deg); - transform:scaleX(-1) rotate(90deg) -} -.mirror.rotate-180 { - -webkit-transform:scaleX(-1) rotate(180deg); - -moz-transform:scaleX(-1) rotate(180deg); - -ms-transform:scaleX(-1) rotate(180deg); - -o-transform:scaleX(-1) rotate(180deg); - transform:scaleX(-1) rotate(180deg) -} -.mirror.rotate-270 { - -webkit-transform:scaleX(-1) rotate(270deg); - -moz-transform:scaleX(-1) rotate(270deg); - -ms-transform:scaleX(-1) rotate(270deg); - -o-transform:scaleX(-1) rotate(270deg); - transform:scaleX(-1) rotate(270deg) -} -.wy-form-gallery-manage { - margin-left:-12px; - margin-right:-12px -} -.wy-form-gallery-manage li { - float:left; - padding:12px; - width:20%; - cursor:pointer -} -@media screen and (max-width: 768px) { - .wy-form-gallery-manage li - { - width:25% - } - -} -@media screen and (max-width: 480px) { - .wy-form-gallery-manage li - { - width:50% - } - -} -.wy-form-gallery-manage li:active { - cursor:move -} -.wy-form-gallery-manage li>a { - padding:12px; - background-color:#fff; - border:solid 1px #e1e4e5; - border-bottom:solid 3px #e1e4e5; - display:inline-block; - -webkit-transition:all 0.1s ease-in; - -moz-transition:all 0.1s ease-in; - transition:all 0.1s ease-in -} -.wy-form-gallery-manage li>a:active { - border:solid 1px #ccc; - border-top:solid 3px #ccc -} -.wy-form-gallery-manage img { - width:100%; - -webkit-transition:all 0.05s ease-in; - -moz-transition:all 0.05s ease-in; - transition:all 0.05s ease-in -} -li.wy-form-gallery-edit { - position:relative; - 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- - Versions -
- -
diff --git a/docs/utils.rst b/docs/utils.rst new file mode 100644 index 000000000..859966d0f --- /dev/null +++ b/docs/utils.rst @@ -0,0 +1,83 @@ +.. _utils:: + +Miscellaneous Utilities +======================= + +:mod:`openmmtools.utils` provides a number of useful utilities for working with OpenMM. + +Timing functions +---------------- + +.. currentmodule:: openmmtools.utils +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + time_it + with_timer + Timer + +Temporary directories +--------------------- + +.. currentmodule:: openmmtools.utils +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + temporary_directory + +Symbolic mathematics +-------------------- + +.. currentmodule:: openmmtools.utils +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + sanitize_expression + math_eval + +Quantity functions +------------------ + +.. currentmodule:: openmmtools.utils +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + is_quantity_close + +OpenMM Platform utilities +------------------------- + +.. currentmodule:: openmmtools.utils +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + get_available_platforms + get_fastest_platform + +Serialization utilities +----------------------- + +.. currentmodule:: openmmtools.utils +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + serialize + deserialize + +Metaclass utilities +------------------- + + +.. currentmodule:: openmmtools.utils +.. autosummary:: + :nosignatures: + :toctree: api/generated/ + + with_metaclass + SubhookedABCMeta diff --git a/examples/integrator-benchmarks/integrator-benchmarks.py b/examples/integrator-benchmarks/integrator-benchmarks.py index 752868b70..5ea1334ea 100644 --- a/examples/integrator-benchmarks/integrator-benchmarks.py +++ b/examples/integrator-benchmarks/integrator-benchmarks.py @@ -28,7 +28,7 @@ # Cycle through test systems. for testsystem_name in testsystems_to_benchmark: - print testsystem_name + print(testsystem_name) # Create test system. testsystem = getattr(testsystems, testsystem_name)() @@ -66,9 +66,9 @@ integrator.step(nsteps) final_time = time.time() elapsed_time[trial] = final_time - initial_time - print "%32s : mean %8.3f ms / std %8.3f ms" % (integrator_name, elapsed_time.mean(), elapsed_time.std()) + print("%32s : mean %8.3f ms / std %8.3f ms" % (integrator_name, elapsed_time.mean(), elapsed_time.std())) # Clean up. del context, integrator - print "" + print("") diff --git a/openmmtools/__init__.py b/openmmtools/__init__.py index f665a8d25..7b0ff5def 100644 --- a/openmmtools/__init__.py +++ b/openmmtools/__init__.py @@ -10,5 +10,4 @@ __version__ = version.version # Import modules. -from openmmtools import testsystems, integrators, alchemy, mcmc, states, cache, utils, constants, storage - +from openmmtools import testsystems, integrators, alchemy, mcmc, states, cache, utils, constants, forces, forcefactories, storage diff --git a/openmmtools/alchemy.py b/openmmtools/alchemy.py index d8f7c2dd2..62a06b15c 100644 --- a/openmmtools/alchemy.py +++ b/openmmtools/alchemy.py @@ -12,7 +12,7 @@ This module contains enumerative factories for generating alchemically-modified System objects usable for the calculation of free energy differences of hydration or ligand binding. -* `AlchemicalFactory` uses fused elecrostatic and steric alchemical modifications. +* `AbsoluteAlchemicalFactory` uses fused elecrostatic and steric alchemical modifications. """ @@ -28,6 +28,7 @@ # - Finish AMOEBA support. # - Can alchemically-modified System objects share unmodified Force objects to avoid overhead # of duplicating Forces that are not modified? +# - Add support for arbitrary softcore reprogramming of all Custom*Force classes # ============================================================================= @@ -35,14 +36,13 @@ # ============================================================================= import copy -import inspect import logging import collections import numpy as np from simtk import openmm, unit -from openmmtools import states, utils +from openmmtools import states, forcefactories, utils from openmmtools.constants import ONE_4PI_EPS0 logger = logging.getLogger(__name__) @@ -122,7 +122,7 @@ class AlchemicalState(object): Create an alchemically modified system. >>> from openmmtools import testsystems - >>> factory = AlchemicalFactory(consistent_exceptions=False) + >>> factory = AbsoluteAlchemicalFactory(consistent_exceptions=False) >>> alanine_vacuum = testsystems.AlanineDipeptideVacuum().system >>> alchemical_region = AlchemicalRegion(alchemical_atoms=range(22)) >>> alanine_alchemical_system = factory.create_alchemical_system(reference_system=alanine_vacuum, @@ -581,8 +581,8 @@ def _get_system_lambda_parameters(cls, system): class AlchemicalRegion(collections.namedtuple('AlchemicalRegion', _ALCHEMICAL_REGION_ARGS.keys())): """Alchemical region. - This is a namedtuple used to tell the AlchemicalFactory which region - of the system to alchemically modify and how. + This is a namedtuple used to tell the AbsoluteAlchemicalFactory which + region of the system to alchemically modify and how. Parameters ---------- @@ -643,7 +643,7 @@ class AlchemicalRegion(collections.namedtuple('AlchemicalRegion', _ALCHEMICAL_RE # ABSOLUTE ALCHEMICAL FACTORY # ============================================================================= -class AlchemicalFactory(object): +class AbsoluteAlchemicalFactory(object): """Factory of alchemically modified OpenMM Systems. The context parameters created are: @@ -663,13 +663,32 @@ class AlchemicalFactory(object): method will be use to determine the electrostatics contribution to the potential energy of 1,4 exceptions instead of the classical q1*q2/(4*epsilon*epsilon0*pi*r). + switch_width : float, optional, default = 1.0 * angstroms + Default switch width for electrostatics in periodic cutoff systems + used in alchemical interactions only. + alchemical_pme_treatment : str, optional, default = 'direct-space' + Controls how alchemical region electrostatics are treated when PME is used. + Options are ['direct-space', 'coulomb']. + 'direct-space' only models the direct space contribution + 'coulomb' includes switched Coulomb interaction + alchemical_rf_treatment : str, optional, default = 'switched' + Controls how alchemical region electrostatics are treated when RF is used + Options are ['switched', 'shifted'] + 'switched' sets c_rf = 0 for all reaction-field interactions and ensures continuity with a switch + 'shifted' retains c_rf != 0 but can give erroneous results for hydration free energies + disable_alchemical_dispersion_correction : bool, optional, default=False + If True, the long-range dispersion correction will not be included for the alchemical + region to avoid the need to recompute the correction (a CPU operation that takes ~ 0.5 s) + every time 'lambda_sterics' is changed. If using nonequilibrium protocols, it is recommended + that this be set to True since this can lead to enormous (100x) slowdowns if the correction + must be recomputed every timestep. Examples -------- Create an alchemical factory to alchemically modify OpenMM System objects. - >>> factory = AlchemicalFactory(consistent_exceptions=False) + >>> factory = AbsoluteAlchemicalFactory(consistent_exceptions=False) Create an alchemically modified version of p-xylene in T4 lysozyme L99A in GBSA. @@ -721,6 +740,15 @@ class AlchemicalFactory(object): >>> alchemical_state.set_alchemical_parameters(0.0) # Set all lambda to 0 >>> alchemical_state.apply_to_context(context) + Neglecting the long-range dispersion correction for the alchemical region + (for nonequilibrium switching, for example) requires instantiating a factory + with the appropriate options: + + >>> new_factory = AbsoluteAlchemicalFactory(consistent_exceptions=False, disable_alchemical_dispersion_correction=True) + >>> reference_system = testsystems.WaterBox().system + >>> alchemical_region = AlchemicalRegion(alchemical_atoms=[0, 1, 2]) + >>> alchemical_system = new_factory.create_alchemical_system(reference_system, alchemical_region) + References ---------- [1] Pham TT and Shirts MR. Identifying low variance pathways for free @@ -733,8 +761,15 @@ class AlchemicalFactory(object): # Public interface # ------------------------------------------------------------------------- - def __init__(self, consistent_exceptions=False): + def __init__(self, consistent_exceptions=False, switch_width=1.0*unit.angstroms, + alchemical_pme_treatment='direct-space', alchemical_rf_treatment='switched', + disable_alchemical_dispersion_correction=False): + self.consistent_exceptions = consistent_exceptions + self.switch_width = switch_width + self.alchemical_pme_treatment = alchemical_pme_treatment + self.alchemical_rf_treatment = alchemical_rf_treatment + self.disable_alchemical_dispersion_correction = disable_alchemical_dispersion_correction def create_alchemical_system(self, reference_system, alchemical_regions): """Create an alchemically modified version of the reference system. @@ -767,41 +802,49 @@ def create_alchemical_system(self, reference_system, alchemical_regions): timer = utils.Timer() timer.start('Create alchemically modified system') - # Build alchemical system to modify. - alchemical_system = openmm.System() - - # Set periodic box vectors. - box_vectors = reference_system.getDefaultPeriodicBoxVectors() - alchemical_system.setDefaultPeriodicBoxVectors(*box_vectors) + # Build alchemical system to modify. This copies particles, vsites, + # constraints, box vectors and all the forces. We'll later remove + # the forces that we remodel to be alchemically modified. + alchemical_system = copy.deepcopy(reference_system) - # Add particles. + # Check that there are no virtual sites to alchemically modify. for particle_index in range(reference_system.getNumParticles()): - mass = reference_system.getParticleMass(particle_index) - alchemical_system.addParticle(mass) - - # Add constraints. - for constraint_index in range(reference_system.getNumConstraints()): - atom_i, atom_j, r0 = reference_system.getConstraintParameters(constraint_index) - alchemical_system.addConstraint(atom_i, atom_j, r0) - - # Modify forces as appropriate, copying other forces without modification. - for reference_force in reference_system.getForces(): - # TODO switch to functools.singledispatch when drop Python2 + if (reference_system.isVirtualSite(particle_index) and + particle_index in alchemical_region.alchemical_atoms): + raise ValueError('Alchemically modified virtual sites are not supported') + + # Modify forces as appropriate. We delete the forces that + # have been processed modified at the end of the for loop. + forces_to_remove = [] + for force_index, reference_force in enumerate(reference_system.getForces()): + # TODO switch to functools.singledispatch when we drop Python2 support reference_force_name = reference_force.__class__.__name__ alchemical_force_creator_name = '_alchemically_modify_{}'.format(reference_force_name) try: alchemical_force_creator_func = getattr(self, alchemical_force_creator_name) except AttributeError: - alchemical_forces = [copy.deepcopy(reference_force)] + pass else: + forces_to_remove.append(force_index) alchemical_forces = alchemical_force_creator_func(reference_force, alchemical_region) - for alchemical_force in alchemical_forces: - alchemical_system.addForce(alchemical_force) + for alchemical_force in alchemical_forces: + alchemical_system.addForce(alchemical_force) + + # Remove original forces that have been alchemically modified. + for force_index in reversed(forces_to_remove): + alchemical_system.removeForce(force_index) # Record timing statistics. timer.stop('Create alchemically modified system') timer.report_timing() + # If the System uses a NonbondedForce, replace its NonbondedForce implementation of reaction field + # with a Custom*Force implementation that uses c_rf = 0. + # NOTE: This adds an additional CustomNonbondedForce + if self.alchemical_rf_treatment == 'switched': + forcefactories.replace_reaction_field(alchemical_system, return_copy=False, + switch_width=self.switch_width) + return alchemical_system @classmethod @@ -1298,6 +1341,11 @@ def _alchemically_modify_NonbondedForce(self, reference_force, alchemical_region nonbonded_method = reference_force.getNonbondedMethod() + # Warn about reaction field. + if nonbonded_method == openmm.NonbondedForce.CutoffPeriodic: + logger.warning('Reaction field support is still experimental. For free energy ' + 'calculations in explicit solvent, we suggest using PME for now.') + # -------------------------------------------------- # Determine energy expression for all custom forces # -------------------------------------------------- @@ -1325,20 +1373,33 @@ def _alchemically_modify_NonbondedForce(self, reference_force, alchemical_region r_cutoff = reference_force.getCutoffDistance() electrostatics_energy_expression += "U_electrostatics = (lambda_electrostatics^softcore_d)*ONE_4PI_EPS0*chargeprod*(reff_electrostatics^(-1) + k_rf*reff_electrostatics^2 - c_rf);" k_rf = r_cutoff**(-3) * ((epsilon_solvent - 1) / (2*epsilon_solvent + 1)) - c_rf = r_cutoff**(-1) * ((3*epsilon_solvent) / (2*epsilon_solvent + 1)) + if self.alchemical_rf_treatment == 'switched': + c_rf = 0.0 / unit.nanometers + elif self.alchemical_rf_treatment == 'shifted': + # WARNING: Setting c_rf != 0 can cause large errors in DeltaG for hydration free energies + c_rf = r_cutoff**(-1) * ((3*epsilon_solvent) / (2*epsilon_solvent + 1)) + else: + raise Exception("Unknown alchemical_rf_treatment scheme '%s'" % self.alchemical_rf_treatment) electrostatics_energy_expression += "k_rf = %f;" % (k_rf.value_in_unit_system(unit.md_unit_system)) electrostatics_energy_expression += "c_rf = %f;" % (c_rf.value_in_unit_system(unit.md_unit_system)) elif nonbonded_method in [openmm.NonbondedForce.PME, openmm.NonbondedForce.Ewald]: - # Ewald direct-space electrostatics - [alpha_ewald, nx, ny, nz] = reference_force.getPMEParameters() - if (alpha_ewald/alpha_ewald.unit) == 0.0: - # If alpha is 0.0, alpha_ewald is computed by OpenMM from from the error tolerance. - tol = reference_force.getEwaldErrorTolerance() - alpha_ewald = (1.0/reference_force.getCutoffDistance()) * np.sqrt(-np.log(2.0*tol)) - electrostatics_energy_expression += "U_electrostatics = (lambda_electrostatics^softcore_d)*ONE_4PI_EPS0*chargeprod*erfc(alpha_ewald*reff_electrostatics)/reff_electrostatics;" - electrostatics_energy_expression += "alpha_ewald = %f;" % (alpha_ewald.value_in_unit_system(unit.md_unit_system)) - # TODO: Handle reciprocal-space electrostatics for alchemically-modified particles. These are otherwise neglected. - # NOTE: There is currently no way to do this in OpenMM. + if self.alchemical_pme_treatment == 'direct-space': + # Ewald direct-space electrostatics + [alpha_ewald, nx, ny, nz] = reference_force.getPMEParameters() + if (alpha_ewald/alpha_ewald.unit) == 0.0: + # If alpha is 0.0, alpha_ewald is computed by OpenMM from from the error tolerance. + tol = reference_force.getEwaldErrorTolerance() + alpha_ewald = (1.0/reference_force.getCutoffDistance()) * np.sqrt(-np.log(2.0*tol)) + electrostatics_energy_expression += "U_electrostatics = (lambda_electrostatics^softcore_d)*ONE_4PI_EPS0*chargeprod*erfc(alpha_ewald*reff_electrostatics)/reff_electrostatics;" + electrostatics_energy_expression += "alpha_ewald = %f;" % (alpha_ewald.value_in_unit_system(unit.md_unit_system)) + # TODO: Handle reciprocal-space electrostatics for alchemically-modified particles. These are otherwise neglected. + # NOTE: There is currently no way to do this in OpenMM. + elif self.alchemical_pme_treatment == 'coulomb': + # Use switched standard Coulomb potential, following MTS scheme described in + # http://dx.doi.org/10.1063/1.1385159 + electrostatics_energy_expression += nocutoff_electrostatics_energy_expression + else: + raise Exception("Unknown alchemical_pme_treatment scheme '%s'" % self.alchemical_pme_treatment) else: raise Exception("Nonbonded method %s not supported yet." % str(nonbonded_method)) @@ -1420,7 +1481,10 @@ def _alchemically_modify_NonbondedForce(self, reference_force, alchemical_region force.setUseSwitchingFunction(nonbonded_force.getUseSwitchingFunction()) force.setCutoffDistance(nonbonded_force.getCutoffDistance()) force.setSwitchingDistance(nonbonded_force.getSwitchingDistance()) - force.setUseLongRangeCorrection(nonbonded_force.getUseDispersionCorrection()) + if self.disable_alchemical_dispersion_correction: + force.setUseLongRangeCorrection(False) + else: + force.setUseLongRangeCorrection(nonbonded_force.getUseDispersionCorrection()) if is_method_periodic: force.setNonbondedMethod(openmm.CustomNonbondedForce.CutoffPeriodic) @@ -1446,7 +1510,11 @@ def _alchemically_modify_NonbondedForce(self, reference_force, alchemical_region for force in [na_electrostatics_custom_nonbonded_force, aa_electrostatics_custom_nonbonded_force]: force.addPerParticleParameter("charge") # partial charge force.addPerParticleParameter("sigma") # Lennard-Jones sigma - force.setUseSwitchingFunction(False) # no switch for electrostatics, since NonbondedForce doesn't use it + if (nonbonded_method in [openmm.NonbondedForce.PME, openmm.NonbondedForce.Ewald] and self.alchemical_pme_treatment == 'coulomb') or (nonbonded_method in [openmm.NonbondedForce.CutoffPeriodic] and self.alchemical_rf_treatment == 'switched'): + force.setUseSwitchingFunction(True) # use switching function for alchemical electrostatics to ensure force continuity at cutoff + else: + force.setUseSwitchingFunction(False) + force.setSwitchingDistance(nonbonded_force.getCutoffDistance() - self.switch_width) force.setCutoffDistance(nonbonded_force.getCutoffDistance()) force.setUseLongRangeCorrection(False) # long-range dispersion correction is meaningless for electrostatics @@ -1753,6 +1821,120 @@ def _alchemically_modify_GBSAOBCForce(reference_force, alchemical_region, sasa_m return [custom_force] + def _alchemically_modify_CustomGBForce(self, reference_force, alchemical_region): + """Create alchemically-modified version of CustomGBForce. + + The GB functions are meta-programmed using the following rules: + - 'lambda_electrostatics' is added as a global parameter. + - 'alchemical' is added as a per-particle parameter. All atoms in + the alchemical group have this parameter set to 1; otherwise 0. + - Any single-particle energy term (`CustomGBForce.SingleParticle`) + is scaled by `(lambda_electrostatics*alchemical+(1-alchemical))` + - Any two-particle energy term (`CustomGBForce.ParticlePairNoExclusions`) + has charge 1 (`charge1`) replaced by `(lambda_electrostatics*alchemical1+(1-alchemical1))*charge1` + and charge 2 (`charge2`) replaced by `(lambda_electrostatics*alchemical2+(1-alchemical2))*charge2`. + - Any single-particle computed value (`CustomGBForce.SingleParticle`) + remains unmodified + - Any two-particle computed value (`CustomGBForce.ParticlePairNoExclusions`) + is scaled by `(lambda_electrostatics*alchemical2 + (1-alchemical2))` + + Scaling of a term should always prepend and capture the value with + an intermediate variable. For example, prepending `scaling * unscaled; unscaled =` + will capture the value of the expression as `unscaled` and multiple by `scaled`. + This avoids the need to identify the head expression and add parentheses. + + .. warning:: + This may not work correctly for all GB models. + + Parameters + ---------- + reference_force : simtk.openmm.GBSAOBCForce + The reference GBSAOBCForce to be alchemically modify. + alchemical_region : AlchemicalRegion + The alchemical region containing the indices of the atoms to + alchemically modify. + + Returns + ------- + custom_force : simtk.openmm.CustomGBForce + The alchemical version of the reference force. + + """ + custom_force = openmm.CustomGBForce() + + # Add global parameters + for index in range(reference_force.getNumGlobalParameters()): + name = reference_force.getGlobalParameterName(index) + default_value = reference_force.getGlobalParameterDefaultValue(index) + custom_force.addGlobalParameter(name, default_value) + custom_force.addGlobalParameter("lambda_electrostatics", 1.0) + + # Add per-particle parameters. + for index in range(reference_force.getNumPerParticleParameters()): + name = reference_force.getPerParticleParameterName(index) + custom_force.addPerParticleParameter(name) + custom_force.addPerParticleParameter("alchemical") + + # Set nonbonded methods. + custom_force.setNonbondedMethod(reference_force.getNonbondedMethod()) + custom_force.setCutoffDistance(reference_force.getCutoffDistance()) + + # Add computations. + for index in range(reference_force.getNumComputedValues()): + name, expression, computation_type = reference_force.getComputedValueParameters(index) + + # Alter expression for particle pair terms only. + if computation_type is not openmm.CustomGBForce.SingleParticle: + prepend = ('alchemical_scaling*unscaled; ' + 'alchemical_scaling = (lambda_electrostatics*alchemical2 + (1-alchemical2)); ' + 'unscaled = ') + expression = prepend + expression + + custom_force.addComputedValue(name, expression, computation_type) + + # Add energy terms. + for index in range(reference_force.getNumEnergyTerms()): + expression, computation_type = reference_force.getEnergyTermParameters(index) + + # Alter expressions + if computation_type is openmm.CustomGBForce.SingleParticle: + prepend = ('alchemical_scaling*unscaled; ' + 'alchemical_scaling = (lambda_electrostatics*alchemical + (1-alchemical)); ' + 'unscaled = ') + expression = prepend + expression + else: + expression = expression.replace('charge1', 'alchemically_scaled_charge1') + expression = expression.replace('charge2', 'alchemically_scaled_charge2') + expression += ' ; alchemically_scaled_charge1 = (lambda_electrostatics*alchemical1+(1-alchemical1)) * charge1;' + expression += ' ; alchemically_scaled_charge2 = (lambda_electrostatics*alchemical2+(1-alchemical2)) * charge2;' + + custom_force.addEnergyTerm(expression, computation_type) + + # Add particle parameters + for particle_index in range(reference_force.getNumParticles()): + parameters = reference_force.getParticleParameters(particle_index) + # Append alchemical parameter + parameters = list(parameters) + if particle_index in alchemical_region.alchemical_atoms: + parameters.append(1.0) + else: + parameters.append(0.0) + custom_force.addParticle(parameters) + + # Add tabulated functions + for function_index in range(reference_force.getNumTabulatedFunctions()): + name = reference_force.getTabulatedFunctionName(function_index) + function = reference_force.getTabulatedFunction(function_index) + function_copy = copy.deepcopy(function) + custom_force.addTabulatedFunction(name, function_copy) + + # Add exclusions + for exclusion_index in range(reference_force.getNumExclusions()): + [particle1, particle2] = reference_force.getExclusionParticles(exclusion_index) + custom_force.addExclusion(particle1, particle2) + + return [custom_force] + # ------------------------------------------------------------------------- # Internal usage: Infer force labels # ------------------------------------------------------------------------- @@ -1771,9 +1953,17 @@ def check_parameter(custom_force, parameter): return True return False - def check_function(custom_force, parameter): - energy_function = custom_force.getEnergyFunction() - return parameter in energy_function + def check_energy_expression(custom_force, parameter): + try: + found = parameter in custom_force.getEnergyFunction() + except AttributeError: # CustomGBForce + found = False + for index in range(custom_force.getNumEnergyTerms()): + expression, _ = custom_force.getEnergyTermParameters(index) + if parameter in expression: + found = True + break + return found force_labels = {} nonbonded_forces = [] @@ -1790,14 +1980,17 @@ def check_function(custom_force, parameter): elif isinstance(force, openmm.CustomTorsionForce) and check_parameter(force, 'lambda_torsions'): add_label('alchemically modified PeriodicTorsionForce', force_index) elif isinstance(force, openmm.CustomGBForce) and check_parameter(force, 'lambda_electrostatics'): - add_label('alchemically modified GBSAOBCForce', force_index) - elif isinstance(force, openmm.CustomBondForce) and check_function(force, 'lambda'): - if check_function(force, 'lambda_sterics'): + if check_energy_expression(force, 'unscaled'): + add_label('alchemically modified CustomGBForce', force_index) + else: + add_label('alchemically modified GBSAOBCForce', force_index) + elif isinstance(force, openmm.CustomBondForce) and check_energy_expression(force, 'lambda'): + if check_energy_expression(force, 'lambda_sterics'): sterics_bond_forces.append([force_index, force]) else: electro_bond_forces.append([force_index, force]) - elif isinstance(force, openmm.CustomNonbondedForce) and check_function(force, 'lambda'): - if check_function(force, 'lambda_sterics'): + elif isinstance(force, openmm.CustomNonbondedForce) and check_energy_expression(force, 'lambda'): + if check_energy_expression(force, 'lambda_sterics'): nonbonded_forces.append(['sterics', force_index, force]) else: nonbonded_forces.append(['electrostatics', force_index, force]) @@ -1834,24 +2027,23 @@ def check_function(custom_force, parameter): add_label(label.format('non-'), force_index2) # If they are both empty they are identical and any label works. - elif force1.getNumBonds() == 0: + elif force1.getNumBonds() == 0 and force2.getNumBonds() == 0: add_label(label.format(''), force_index1) add_label(label.format('non-'), force_index2) # We check that the bond atoms are both alchemical or not. else: - atom_i, atom_j = force1.getBondParameters(0) + atom_i, atom_j, _ = force2.getBondParameters(0) both_alchemical = atom_i in alchemical_atoms and atom_j in alchemical_atoms if both_alchemical: - add_label(label.format(''), force_index1) - add_label(label.format('non-'), force_index2) - else: - add_label(label.format('non-'), force_index1) add_label(label.format(''), force_index2) + add_label(label.format('non-'), force_index1) + else: + add_label(label.format('non-'), force_index2) + add_label(label.format(''), force_index1) return force_labels - if __name__ == '__main__': import doctest doctest.testmod() diff --git a/openmmtools/cache.py b/openmmtools/cache.py index 5c0470ed8..11ac9b5b9 100644 --- a/openmmtools/cache.py +++ b/openmmtools/cache.py @@ -17,7 +17,7 @@ import copy import collections -from simtk import openmm +from simtk import openmm, unit from openmmtools import integrators @@ -114,12 +114,26 @@ def time_to_live(self): @time_to_live.setter def time_to_live(self, new_time_to_live): # Update entries only if we are changing the ttl. - ttl_diff = new_time_to_live - self._ttl - if ttl_diff == 0: + if new_time_to_live == self._ttl: return + + # Update expiration of cache entries. for entry in self._data.values(): - entry.expiration += ttl_diff - self._remove_expired() + # If there was no time to live before, just let entries + # expire in new_time_to_live accesses + if self._ttl is None: + entry.expiration = self._n_access + new_time_to_live + # If we don't want expiration anymore, delete the field. + # This way we save memory in case there are a lot of entries. + elif new_time_to_live is None: + del entry.expiration + # Otherwise just add/subtract the difference. + else: + entry.expiration += new_time_to_live - self._ttl + + # Purge cache only if there is a time to live. + if new_time_to_live is not None: + self._remove_expired() self._ttl = new_time_to_live def empty(self): @@ -333,7 +347,8 @@ def get_context(self, thermodynamic_state, integrator=None): If the integrator is not provided, this will search the cache for any Context in the given ThermodynamicState, regardless of its - integrator. + integrator. In this case, the method guarantees that two consecutive + calls with the same thermodynamic state will retrieve the same context. This creates a new Context if no compatible one has been cached. If a compatible Context exists, the ThermodynamicState is applied @@ -366,11 +381,20 @@ def get_context(self, thermodynamic_state, integrator=None): thermodynamic_state_id = self._generate_state_id(thermodynamic_state) matching_context_ids = [context_id for context_id in self._lru if context_id[0] == thermodynamic_state_id] - if len(matching_context_ids) > 0: - context = self._lru[matching_context_ids[0]] # Return first found. + if len(matching_context_ids) == 0: + # We have to create a new Context. + integrator = self._get_default_integrator(thermodynamic_state.temperature) + elif len(matching_context_ids) == 1: + # Only one match. + context = self._lru[matching_context_ids[0]] else: - # We have to create a new Context. Use a likely-to-be-used Integrator. - integrator = integrators.GHMCIntegrator(temperature=thermodynamic_state.temperature) + # Multiple matches, prefer the non-default Integrator. + # Always pick the least recently used to make two consective + # calls retrieving the same integrator. + for context_id in reversed(matching_context_ids): + if context_id[1] != self._default_integrator_id(): + context = self._lru[context_id] + break if context is None: # Determine the Context id matching the pair state-integrator. @@ -447,6 +471,7 @@ def _standardize_integrator(cls, integrator): """ standard_integrator = copy.deepcopy(integrator) + integrators.RestorableIntegrator.restore_interface(standard_integrator) for attribute, std_value in cls._COMPATIBLE_INTEGRATOR_ATTRIBUTES.items(): try: getattr(standard_integrator, 'set' + attribute)(std_value) @@ -459,7 +484,13 @@ def _generate_state_id(thermodynamic_state): """Return a unique key for the ThermodynamicState.""" # We take advantage of the cached _standard_system_hash property # to generate a compatible hash for the thermodynamic state. - return str(thermodynamic_state._standard_system_hash) + return thermodynamic_state._standard_system_hash + + @classmethod + def _generate_integrator_id(cls, integrator): + """Return a unique key for the given Integrator.""" + standard_integrator = cls._standardize_integrator(integrator) + return openmm.XmlSerializer.serialize(standard_integrator).__hash__() @classmethod def _generate_context_id(cls, thermodynamic_state, integrator): @@ -472,10 +503,25 @@ def _generate_context_id(cls, thermodynamic_state, integrator): """ state_id = cls._generate_state_id(thermodynamic_state) - standard_integrator = cls._standardize_integrator(integrator) - integrator_id = openmm.XmlSerializer.serialize(standard_integrator).__hash__() + integrator_id = cls._generate_integrator_id(integrator) return state_id, integrator_id + @staticmethod + def _get_default_integrator(temperature): + """Return a new instance of the default integrator.""" + # Use a likely-to-be-used Integrator. + return integrators.GeodesicBAOABIntegrator(temperature=temperature) + + @classmethod + def _default_integrator_id(cls): + """Return the unique key of the default integrator.""" + if cls._cached_default_integrator_id is None: + default_integrator = cls._get_default_integrator(300*unit.kelvin) + default_integrator_id = cls._generate_integrator_id(default_integrator) + cls._cached_default_integrator_id = default_integrator_id + return cls._cached_default_integrator_id + _cached_default_integrator_id = None + # ============================================================================= # DUMMY CONTEXT CACHE @@ -523,7 +569,7 @@ def __setstate__(self, serialization): # GLOBAL CONTEXT CACHE # ============================================================================= -global_context_cache = ContextCache(capacity=3, time_to_live=50) +global_context_cache = ContextCache(capacity=None, time_to_live=None) # ============================================================================= diff --git a/openmmtools/data/dna_dodecamer_explicit/4c64_no_mg.pdb b/openmmtools/data/dna_dodecamer_explicit/4c64_no_mg.pdb new file mode 100644 index 000000000..2ca7fdaf5 --- /dev/null +++ b/openmmtools/data/dna_dodecamer_explicit/4c64_no_mg.pdb @@ -0,0 +1,1588 @@ +HEADER DNA 17-SEP-13 4C64 +TITLE ULTRA HIGH RESOLUTION DICKERSON-DREW DODECAMER B-DNA +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*GP)-3'; +COMPND 3 CHAIN: A, B; +COMPND 4 OTHER_DETAILS: DICKERSON-DREW SEQUENCE DODECAMER +SOURCE MOL_ID: 1; +SOURCE 2 SYNTHETIC: YES; +SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; +SOURCE 4 ORGANISM_TAXID: 32630 +KEYWDS DNA +EXPDTA X-RAY DIFFRACTION +AUTHOR M.MCDONOUGH,A.H.EL-SAGHEER,T.BROWN,C.J.SCHOFIELD +REVDAT 3 12-FEB-14 4C64 1 JRNL +REVDAT 2 11-DEC-13 4C64 1 JRNL +REVDAT 1 02-OCT-13 4C64 0 +JRNL AUTH L.LERCHER,M.A.MCDONOUGH,A.H.EL-SAGHEER,A.THALHAMMER, +JRNL AUTH 2 S.KRIAUCIONIS,T.BROWN,C.J.SCHOFIELD +JRNL TITL STRUCTURAL INSIGHTS INTO HOW 5-HYDROXYMETHYLATION +JRNL TITL 2 INFLUENCES TRANSCRIPTION FACTOR BINDING. +JRNL REF CHEM.COMMUN.(CAMB.) V. 50 1794 2014 +JRNL REFN ISSN 1359-7345 +JRNL PMID 24287551 +JRNL DOI 10.1039/C3CC48151D +REMARK 2 +REMARK 2 RESOLUTION. 1.32 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) +REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN +REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, +REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, +REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, +REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, +REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, +REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT +REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART +REMARK 3 +REMARK 3 REFINEMENT TARGET : ML +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.320 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 25.322 +REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.00 +REMARK 3 COMPLETENESS FOR RANGE (%) : 95.62 +REMARK 3 NUMBER OF REFLECTIONS : 15416 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 R VALUE (WORKING + TEST SET) : 0.1426 +REMARK 3 R VALUE (WORKING SET) : 0.1385 +REMARK 3 FREE R VALUE : 0.1823 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.8 +REMARK 3 FREE R VALUE TEST SET COUNT : 1516 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). +REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE +REMARK 3 1 25.3264 - 2.9344 0.99 1419 155 0.1406 0.1607 +REMARK 3 2 2.9344 - 2.3296 0.99 1343 147 0.1571 0.1948 +REMARK 3 3 2.3296 - 2.0353 0.99 1314 143 0.1415 0.2268 +REMARK 3 4 2.0353 - 1.8493 0.98 1299 142 0.1292 0.1787 +REMARK 3 5 1.8493 - 1.7168 0.98 1293 141 0.1083 0.1608 +REMARK 3 6 1.7168 - 1.6156 0.97 1266 137 0.1070 0.1799 +REMARK 3 7 1.6156 - 1.5347 0.97 1258 136 0.1204 0.1832 +REMARK 3 8 1.5347 - 1.4679 0.91 1171 129 0.1344 0.1797 +REMARK 3 9 1.4679 - 1.4114 0.93 1225 128 0.1382 0.2079 +REMARK 3 10 1.4114 - 1.3627 0.91 1185 132 0.1614 0.2391 +REMARK 3 11 1.3627 - 1.3201 0.88 1127 126 0.1777 0.2526 +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL +REMARK 3 SOLVENT RADIUS : 0.40 +REMARK 3 SHRINKAGE RADIUS : 0.17 +REMARK 3 K_SOL : 0.528 +REMARK 3 B_SOL : 58.660 +REMARK 3 +REMARK 3 ERROR ESTIMATES. +REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.12 +REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.25 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : 16.78 +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 23.78 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : -1.0359 +REMARK 3 B22 (A**2) : 0.5813 +REMARK 3 B33 (A**2) : 0.4545 +REMARK 3 B12 (A**2) : 0.0000 +REMARK 3 B13 (A**2) : 0.0000 +REMARK 3 B23 (A**2) : 0.0000 +REMARK 3 +REMARK 3 TWINNING INFORMATION. +REMARK 3 FRACTION: NULL +REMARK 3 OPERATOR: NULL +REMARK 3 +REMARK 3 DEVIATIONS FROM IDEAL VALUES. +REMARK 3 RMSD COUNT +REMARK 3 BOND : 0.017 547 +REMARK 3 ANGLE : 2.087 839 +REMARK 3 CHIRALITY : 0.099 94 +REMARK 3 PLANARITY : 0.035 24 +REMARK 3 DIHEDRAL : 30.264 232 +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 NCS DETAILS +REMARK 3 NUMBER OF NCS GROUPS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 4C64 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-SEP-13 +REMARK 100 THE PDBE ID CODE IS EBI-58378 +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 05-AUG-11 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : 7.5 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : DIAMOND +REMARK 200 BEAMLINE : I04-1 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 0.917300 +REMARK 200 MONOCHROMATOR : SI (111) DOUBLE CRYSTAL +REMARK 200 OPTICS : MIRRORS +REMARK 200 +REMARK 200 DETECTOR TYPE : PIXEL (PILATUS 2M) +REMARK 200 DETECTOR MANUFACTURER : DECTRIS +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS +REMARK 200 DATA SCALING SOFTWARE : SCALA +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16471 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.30 +REMARK 200 RESOLUTION RANGE LOW (A) : 25.32 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.0 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 98.0 +REMARK 200 DATA REDUNDANCY : 6.3 +REMARK 200 R MERGE (I) : 0.03 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 32.10 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.30 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.37 +REMARK 200 COMPLETENESS FOR SHELL (%) : 95.9 +REMARK 200 DATA REDUNDANCY IN SHELL : 5.1 +REMARK 200 R MERGE FOR SHELL (I) : 0.22 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : 6.10 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: PHASER +REMARK 200 STARTING MODEL: PDB ENTRY 1BNA +REMARK 200 +REMARK 200 REMARK: NONE +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 39 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.02 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 40% MPD, SPERMINE, +REMARK 280 MAGNESIUM CHLORIDE, SODIUM CACODYLATE PH 7.5 +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 12.57450 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 32.79900 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 19.92000 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 32.79900 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 12.57450 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 19.92000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 1180 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 4550 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.4 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE +REMARK 500 OP1 DC B 21 O HOH B 2033 2.07 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION +REMARK 500 DG A 12 O3' DG A 12 C3' -0.042 +REMARK 500 DC B 13 O3' DC B 13 C3' -0.088 +REMARK 500 DG B 22 O3' DG B 22 C3' -0.057 +REMARK 500 DC B 23 C2' DC B 23 C1' -0.071 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 DC A 9 O4' - C1' - N1 ANGL. DEV. = -4.3 DEGREES +REMARK 500 DC A 9 N3 - C4 - C5 ANGL. DEV. = -2.7 DEGREES +REMARK 500 DC A 11 O4' - C1' - N1 ANGL. DEV. = -5.3 DEGREES +REMARK 500 DG B 16 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES +REMARK 500 DC B 21 O5' - C5' - C4' ANGL. DEV. = -5.5 DEGREES +REMARK 500 DC B 21 O4' - C1' - N1 ANGL. DEV. = -5.9 DEGREES +REMARK 500 DC B 23 O4' - C4' - C3' ANGL. DEV. = -3.3 DEGREES +REMARK 500 DC B 23 N3 - C4 - C5 ANGL. DEV. = 2.7 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: PLANAR GROUPS +REMARK 500 +REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL +REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE +REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN +REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS +REMARK 500 AN RMSD GREATER THAN THIS VALUE +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 M RES CSSEQI RMS TYPE +REMARK 500 DC B 23 0.07 SIDE CHAIN +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 620 +REMARK 620 METAL COORDINATION +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 MG A 100 MG +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 HOH A2080 O +REMARK 620 2 HOH B2041 O 92.2 +REMARK 620 3 HOH A2082 O 92.8 88.9 +REMARK 620 4 HOH A2003 O 87.0 87.8 176.7 +REMARK 620 5 HOH A2021 O 173.0 94.3 90.0 90.6 +REMARK 620 6 HOH A2081 O 85.6 177.7 91.3 91.9 88.0 +REMARK 620 N 1 2 3 4 5 +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 100 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 4C5X RELATED DB: PDB +REMARK 900 ULTRA HIGH RESOLUTION DICKERSON-DREW DODECAMER B-DNA +REMARK 900 WITH 5-HYDROXYMETHYL-CYTOSINE MODIFICATION +REMARK 900 RELATED ID: 4C63 RELATED DB: PDB +REMARK 900 ULTRA HIGH RESOLUTION DICKERSON-DREW DODECAMER B-DNA +REMARK 900 WITH 5-METHYLCYSTOSINE MODIFICATION +DBREF 4C64 A 1 12 PDB 4C64 4C64 1 12 +DBREF 4C64 B 13 24 PDB 4C64 4C64 13 24 +SEQRES 1 A 12 DC DG DC DG DA DA DT DT DC DG DC DG +SEQRES 1 B 12 DC DG DC DG DA DA DT DT DC DG DC DG +HET MG A 100 1 +HETNAM MG MAGNESIUM ION +FORMUL 3 MG MG 2+ +FORMUL 4 HOH *131(H2 O) +LINK MG MG A 100 O HOH A2080 1555 1555 2.09 +LINK MG MG A 100 O HOH B2041 1555 1555 2.06 +LINK MG MG A 100 O HOH A2082 1555 1555 2.06 +LINK MG MG A 100 O HOH A2003 1555 1555 2.10 +LINK MG MG A 100 O HOH A2021 1555 1555 2.10 +LINK MG MG A 100 O HOH A2081 1555 1555 2.12 +SITE 1 AC1 6 HOH A2003 HOH A2021 HOH A2080 HOH A2081 +SITE 2 AC1 6 HOH A2082 HOH B2041 +CRYST1 25.149 39.840 65.598 90.00 90.00 90.00 P 21 21 21 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.039763 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.025100 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.015244 0.00000 +ATOM 1 O5' DC A 1 7.779 14.436 23.596 1.00 23.88 O +ANISOU 1 O5' DC A 1 4228 1585 3261 32 72 -98 O +ATOM 2 C5' DC A 1 7.022 13.334 23.967 1.00 20.39 C +ANISOU 2 C5' DC A 1 3890 981 2876 47 96 -9 C +ATOM 3 C4' DC A 1 7.886 12.105 23.978 1.00 19.68 C +ANISOU 3 C4' DC A 1 3606 1228 2643 156 -134 -227 C +ATOM 4 O4' DC A 1 7.211 10.990 24.552 1.00 18.56 O +ANISOU 4 O4' DC A 1 3337 1555 2159 61 -151 -290 O +ATOM 5 C3' DC A 1 8.344 11.641 22.619 1.00 21.71 C +ANISOU 5 C3' DC A 1 3850 1480 2918 31 390 -375 C +ATOM 6 O3' DC A 1 9.675 11.118 22.746 1.00 25.08 O +ANISOU 6 O3' DC A 1 3747 2077 3704 -128 638 -477 O +ATOM 7 C2' DC A 1 7.312 10.565 22.263 1.00 19.89 C +ANISOU 7 C2' DC A 1 3791 1327 2439 117 71 -172 C +ATOM 8 C1' DC A 1 7.108 9.914 23.630 1.00 18.13 C +ANISOU 8 C1' DC A 1 3382 1412 2095 145 -361 -192 C +ATOM 9 N1 DC A 1 5.820 9.262 23.903 1.00 16.95 N +ANISOU 9 N1 DC A 1 3288 1312 1842 296 -424 -10 N +ATOM 10 C2 DC A 1 5.868 8.086 24.639 1.00 16.70 C +ANISOU 10 C2 DC A 1 3191 1208 1946 212 -577 -95 C +ATOM 11 O2 DC A 1 6.978 7.603 24.953 1.00 18.54 O +ANISOU 11 O2 DC A 1 3383 1202 2459 122 -482 180 O +ATOM 12 N3 DC A 1 4.698 7.484 24.958 1.00 16.02 N +ANISOU 12 N3 DC A 1 3006 1429 1653 282 -384 -141 N +ATOM 13 C4 DC A 1 3.545 8.040 24.577 1.00 16.43 C +ANISOU 13 C4 DC A 1 2981 1652 1609 494 -256 -249 C +ATOM 14 N4 DC A 1 2.424 7.433 24.885 1.00 18.39 N +ANISOU 14 N4 DC A 1 3403 1976 1609 534 -348 -183 N +ATOM 15 C5 DC A 1 3.486 9.257 23.838 1.00 16.46 C +ANISOU 15 C5 DC A 1 3078 1600 1577 397 -248 -121 C +ATOM 16 C6 DC A 1 4.641 9.826 23.553 1.00 16.27 C +ANISOU 16 C6 DC A 1 3259 1316 1608 151 -266 -78 C +ATOM 17 P DG A 2 10.548 10.757 21.429 1.00 29.13 P +ANISOU 17 P DG A 2 4314 2318 4436 51 935 -530 P +ATOM 18 OP1 DG A 2 11.954 11.194 21.700 1.00 31.70 O +ANISOU 18 OP1 DG A 2 4270 2859 4914 -236 567 -514 O +ATOM 19 OP2 DG A 2 9.806 11.213 20.228 1.00 29.12 O +ANISOU 19 OP2 DG A 2 4116 2699 4249 153 1274 -424 O +ATOM 20 O5' DG A 2 10.449 9.193 21.315 1.00 27.34 O +ANISOU 20 O5' DG A 2 4520 1680 4188 421 771 -461 O +ATOM 21 C5' DG A 2 11.116 8.397 22.275 1.00 25.36 C +ANISOU 21 C5' DG A 2 3933 2076 3626 181 731 -326 C +ATOM 22 C4' DG A 2 11.034 6.949 21.894 1.00 22.20 C +ANISOU 22 C4' DG A 2 3292 2239 2905 -33 664 -584 C +ATOM 23 O4' DG A 2 9.728 6.418 22.272 1.00 22.29 O +ANISOU 23 O4' DG A 2 3584 2516 2370 -126 531 -692 O +ATOM 24 C3' DG A 2 11.249 6.697 20.431 1.00 22.27 C +ANISOU 24 C3' DG A 2 3755 1922 2783 -151 847 -736 C +ATOM 25 O3' DG A 2 12.067 5.527 20.374 1.00 24.14 O +ANISOU 25 O3' DG A 2 3693 2497 2981 294 954 -495 O +ATOM 26 C2' DG A 2 9.842 6.477 19.934 1.00 21.22 C +ANISOU 26 C2' DG A 2 3642 2028 2392 16 767 -611 C +ATOM 27 C1' DG A 2 9.157 5.838 21.120 1.00 20.38 C +ANISOU 27 C1' DG A 2 3509 2175 2058 -51 611 -575 C +ATOM 28 N9 DG A 2 7.704 6.030 21.240 1.00 17.67 N +ANISOU 28 N9 DG A 2 3193 1610 1910 -134 359 -364 N +ATOM 29 C8 DG A 2 6.963 7.124 20.852 1.00 17.45 C +ANISOU 29 C8 DG A 2 3360 1364 1905 134 240 -113 C +ATOM 30 N7 DG A 2 5.684 7.048 21.113 1.00 16.84 N +ANISOU 30 N7 DG A 2 3301 1342 1757 94 142 -208 N +ATOM 31 C5 DG A 2 5.570 5.818 21.772 1.00 14.84 C +ANISOU 31 C5 DG A 2 2746 1309 1582 -19 9 -246 C +ATOM 32 C6 DG A 2 4.438 5.159 22.302 1.00 15.41 C +ANISOU 32 C6 DG A 2 3179 1315 1362 122 -158 -411 C +ATOM 33 O6 DG A 2 3.271 5.562 22.333 1.00 15.94 O +ANISOU 33 O6 DG A 2 3055 1368 1633 112 -165 -233 O +ATOM 34 N1 DG A 2 4.753 3.931 22.881 1.00 15.11 N +ANISOU 34 N1 DG A 2 3090 1277 1375 -12 -294 -503 N +ATOM 35 C2 DG A 2 6.022 3.411 22.949 1.00 15.17 C +ANISOU 35 C2 DG A 2 2994 1239 1530 18 -138 -330 C +ATOM 36 N2 DG A 2 6.162 2.224 23.540 1.00 15.37 N +ANISOU 36 N2 DG A 2 2832 1524 1484 -64 -122 -161 N +ATOM 37 N3 DG A 2 7.084 4.022 22.443 1.00 15.90 N +ANISOU 37 N3 DG A 2 2887 1475 1678 -122 -5 -366 N +ATOM 38 C4 DG A 2 6.795 5.193 21.868 1.00 16.21 C +ANISOU 38 C4 DG A 2 2849 1627 1683 -323 111 -372 C +ATOM 39 P DC A 3 12.709 5.013 19.017 1.00 23.63 P +ANISOU 39 P DC A 3 3654 2349 2976 256 911 -130 P +ATOM 40 OP1 DC A 3 14.173 5.052 19.202 1.00 26.81 O +ANISOU 40 OP1 DC A 3 4026 2757 3405 -224 882 -337 O +ATOM 41 OP2 DC A 3 12.162 5.802 17.884 1.00 28.14 O +ANISOU 41 OP2 DC A 3 4881 2663 3147 688 1092 247 O +ATOM 42 O5' DC A 3 12.180 3.528 18.929 1.00 21.20 O +ANISOU 42 O5' DC A 3 3759 1767 2529 -229 -19 38 O +ATOM 43 C5' DC A 3 12.353 2.646 20.043 1.00 20.62 C +ANISOU 43 C5' DC A 3 3675 1937 2223 -18 -333 -119 C +ATOM 44 C4' DC A 3 11.186 1.684 20.120 1.00 18.99 C +ANISOU 44 C4' DC A 3 3122 2110 1984 -335 -223 -305 C +ATOM 45 O4' DC A 3 9.965 2.361 20.322 1.00 19.26 O +ANISOU 45 O4' DC A 3 3543 2091 1683 -228 51 -447 O +ATOM 46 C3' DC A 3 10.952 0.948 18.803 1.00 20.90 C +ANISOU 46 C3' DC A 3 3436 2032 2473 -68 61 -817 C +ATOM 47 O3' DC A 3 11.770 -0.182 18.757 1.00 24.73 O +ANISOU 47 O3' DC A 3 3619 2385 3394 479 -510 -886 O +ATOM 48 C2' DC A 3 9.503 0.581 18.811 1.00 21.93 C +ANISOU 48 C2' DC A 3 3866 2080 2387 187 -42 -836 C +ATOM 49 C1' DC A 3 8.907 1.547 19.792 1.00 19.87 C +ANISOU 49 C1' DC A 3 3524 2016 2009 -367 -22 -380 C +ATOM 50 N1 DC A 3 7.895 2.477 19.300 1.00 18.68 N +ANISOU 50 N1 DC A 3 3596 1707 1795 -292 -150 -374 N +ATOM 51 C2 DC A 3 6.586 2.240 19.677 1.00 16.77 C +ANISOU 51 C2 DC A 3 3286 1636 1451 -323 -286 -407 C +ATOM 52 O2 DC A 3 6.297 1.222 20.326 1.00 16.93 O +ANISOU 52 O2 DC A 3 3071 1719 1643 -229 -191 -319 O +ATOM 53 N3 DC A 3 5.655 3.151 19.317 1.00 16.88 N +ANISOU 53 N3 DC A 3 3479 1639 1295 -202 -438 -292 N +ATOM 54 C4 DC A 3 5.984 4.210 18.568 1.00 17.74 C +ANISOU 54 C4 DC A 3 3748 1670 1321 -156 -189 -145 C +ATOM 55 N4 DC A 3 5.043 5.117 18.285 1.00 18.40 N +ANISOU 55 N4 DC A 3 4157 1502 1331 -93 -100 -155 N +ATOM 56 C5 DC A 3 7.335 4.440 18.155 1.00 20.28 C +ANISOU 56 C5 DC A 3 4055 1914 1735 -100 -95 -11 C +ATOM 57 C6 DC A 3 8.248 3.554 18.539 1.00 20.88 C +ANISOU 57 C6 DC A 3 4029 2040 1866 -257 -1 -105 C +ATOM 58 P DG A 4 11.896 -1.077 17.408 1.00 29.37 P +ANISOU 58 P DG A 4 4454 2722 3985 485 -258 -1169 P +ATOM 59 OP1 DG A 4 13.111 -1.857 17.491 1.00 34.21 O +ANISOU 59 OP1 DG A 4 5246 3176 4576 75 -552 -1189 O +ATOM 60 OP2 DG A 4 11.618 -0.208 16.216 1.00 32.43 O +ANISOU 60 OP2 DG A 4 5059 3120 4143 -14 591 -1317 O +ATOM 61 O5' DG A 4 10.602 -2.005 17.475 1.00 25.87 O +ANISOU 61 O5' DG A 4 3934 2394 3503 280 -908 -996 O +ATOM 62 C5' DG A 4 10.435 -2.950 18.572 1.00 26.03 C +ANISOU 62 C5' DG A 4 4131 2351 3408 86 -873 -712 C +ATOM 63 C4' DG A 4 9.110 -3.620 18.417 1.00 26.56 C +ANISOU 63 C4' DG A 4 4352 2446 3294 -188 -601 -697 C +ATOM 64 O4' DG A 4 8.019 -2.663 18.404 1.00 25.31 O +ANISOU 64 O4' DG A 4 3924 2656 3037 -127 -623 -899 O +ATOM 65 C3' DG A 4 9.014 -4.390 17.100 1.00 26.38 C +ANISOU 65 C3' DG A 4 4207 2438 3378 -203 -757 -1088 C +ATOM 66 O3' DG A 4 8.295 -5.580 17.334 1.00 31.05 O +ANISOU 66 O3' DG A 4 4992 2669 4138 -548 -488 -976 O +ATOM 67 C2' DG A 4 8.269 -3.434 16.228 1.00 25.82 C +ANISOU 67 C2' DG A 4 4060 2851 2901 513 -932 -1169 C +ATOM 68 C1' DG A 4 7.320 -2.753 17.184 1.00 26.30 C +ANISOU 68 C1' DG A 4 4427 2784 2783 248 -708 -1081 C +ATOM 69 N9 DG A 4 7.005 -1.386 16.795 1.00 23.78 N +ANISOU 69 N9 DG A 4 3888 2943 2206 253 -723 -913 N +ATOM 70 C8 DG A 4 7.818 -0.458 16.164 1.00 26.20 C +ANISOU 70 C8 DG A 4 4501 3480 1974 -24 -636 -927 C +ATOM 71 N7 DG A 4 7.248 0.702 15.955 1.00 25.05 N +ANISOU 71 N7 DG A 4 4422 3395 1701 -80 -531 -789 N +ATOM 72 C5 DG A 4 5.953 0.529 16.514 1.00 22.23 C +ANISOU 72 C5 DG A 4 3915 2925 1607 -315 -532 -821 C +ATOM 73 C6 DG A 4 4.830 1.395 16.562 1.00 22.06 C +ANISOU 73 C6 DG A 4 4191 2693 1497 -343 -371 -710 C +ATOM 74 O6 DG A 4 4.755 2.553 16.165 1.00 21.43 O +ANISOU 74 O6 DG A 4 4046 2534 1562 -189 -394 -501 O +ATOM 75 N1 DG A 4 3.704 0.820 17.134 1.00 19.89 N +ANISOU 75 N1 DG A 4 3751 2269 1536 -82 -461 -793 N +ATOM 76 C2 DG A 4 3.700 -0.459 17.615 1.00 20.85 C +ANISOU 76 C2 DG A 4 4068 2141 1713 -283 -415 -683 C +ATOM 77 N2 DG A 4 2.562 -0.885 18.154 1.00 20.80 N +ANISOU 77 N2 DG A 4 4146 1934 1824 16 -417 -517 N +ATOM 78 N3 DG A 4 4.729 -1.264 17.616 1.00 21.89 N +ANISOU 78 N3 DG A 4 4127 2426 1766 -8 -458 -691 N +ATOM 79 C4 DG A 4 5.810 -0.734 17.026 1.00 22.70 C +ANISOU 79 C4 DG A 4 3982 2806 1838 -66 -719 -956 C +ATOM 80 P DA A 5 7.884 -6.572 16.121 1.00 33.27 P +ANISOU 80 P DA A 5 5421 2598 4621 -437 -329 -1059 P +ATOM 81 OP1 DA A 5 8.172 -7.949 16.540 1.00 36.09 O +ANISOU 81 OP1 DA A 5 5840 2881 4992 -69 -182 -700 O +ATOM 82 OP2 DA A 5 8.381 -6.024 14.821 1.00 36.83 O +ANISOU 82 OP2 DA A 5 5776 3379 4837 -411 47 -1298 O +ATOM 83 O5' DA A 5 6.307 -6.409 16.046 1.00 29.21 O +ANISOU 83 O5' DA A 5 4608 2480 4011 2 -912 -952 O +ATOM 84 C5' DA A 5 5.505 -6.698 17.170 1.00 27.02 C +ANISOU 84 C5' DA A 5 4724 2081 3463 68 -1163 -722 C +ATOM 85 C4' DA A 5 4.066 -6.317 16.885 1.00 24.51 C +ANISOU 85 C4' DA A 5 4595 1864 2853 411 -924 -509 C +ATOM 86 O4' DA A 5 3.960 -4.908 16.600 1.00 22.49 O +ANISOU 86 O4' DA A 5 4209 1915 2421 246 -903 -652 O +ATOM 87 C3' DA A 5 3.449 -7.064 15.678 1.00 21.99 C +ANISOU 87 C3' DA A 5 4212 1638 2506 -1 -718 -244 C +ATOM 88 O3' DA A 5 2.193 -7.549 16.151 1.00 21.46 O +ANISOU 88 O3' DA A 5 4234 1671 2249 81 -743 -66 O +ATOM 89 C2' DA A 5 3.352 -6.017 14.578 1.00 20.51 C +ANISOU 89 C2' DA A 5 4019 1374 2398 63 -423 -287 C +ATOM 90 C1' DA A 5 3.200 -4.719 15.383 1.00 20.92 C +ANISOU 90 C1' DA A 5 3940 1795 2212 -9 -662 -418 C +ATOM 91 N9 DA A 5 3.738 -3.490 14.796 1.00 19.02 N +ANISOU 91 N9 DA A 5 3546 1753 1928 69 -478 -452 N +ATOM 92 C8 DA A 5 4.998 -3.352 14.305 1.00 20.66 C +ANISOU 92 C8 DA A 5 4068 2025 1755 300 -525 -559 C +ATOM 93 N7 DA A 5 5.261 -2.135 13.873 1.00 20.57 N +ANISOU 93 N7 DA A 5 4089 2081 1647 245 -725 -473 N +ATOM 94 C5 DA A 5 4.083 -1.435 14.053 1.00 18.24 C +ANISOU 94 C5 DA A 5 3556 1890 1483 206 -553 -671 C +ATOM 95 C6 DA A 5 3.698 -0.115 13.769 1.00 19.19 C +ANISOU 95 C6 DA A 5 3776 2126 1388 -4 -401 -654 C +ATOM 96 N6 DA A 5 4.511 0.795 13.253 1.00 20.01 N +ANISOU 96 N6 DA A 5 3922 2251 1428 -103 -420 -665 N +ATOM 97 N1 DA A 5 2.431 0.211 14.044 1.00 18.97 N +ANISOU 97 N1 DA A 5 3903 1874 1431 60 -516 -549 N +ATOM 98 C2 DA A 5 1.623 -0.696 14.591 1.00 18.83 C +ANISOU 98 C2 DA A 5 4039 1589 1528 276 -385 -518 C +ATOM 99 N3 DA A 5 1.868 -1.963 14.904 1.00 19.20 N +ANISOU 99 N3 DA A 5 4117 1569 1608 183 -662 -249 N +ATOM 100 C4 DA A 5 3.126 -2.279 14.598 1.00 19.38 C +ANISOU 100 C4 DA A 5 3912 1823 1627 180 -453 -398 C +ATOM 101 P DA A 6 1.173 -8.321 15.201 1.00 21.02 P +ANISOU 101 P DA A 6 4340 1634 2014 -95 -490 -145 P +ATOM 102 OP1 DA A 6 0.296 -9.154 16.085 1.00 21.54 O +ANISOU 102 OP1 DA A 6 4425 1684 2074 -176 -534 267 O +ATOM 103 OP2 DA A 6 1.917 -8.990 14.096 1.00 22.24 O +ANISOU 103 OP2 DA A 6 4530 1891 2031 -59 -645 -394 O +ATOM 104 O5' DA A 6 0.350 -7.140 14.477 1.00 19.55 O +ANISOU 104 O5' DA A 6 4282 1477 1669 -135 -253 -37 O +ATOM 105 C5' DA A 6 -0.566 -6.398 15.286 1.00 19.51 C +ANISOU 105 C5' DA A 6 4548 1505 1360 -504 -256 143 C +ATOM 106 C4' DA A 6 -1.329 -5.463 14.392 1.00 18.56 C +ANISOU 106 C4' DA A 6 4224 1559 1270 -555 -173 247 C +ATOM 107 O4' DA A 6 -0.441 -4.428 13.928 1.00 18.19 O +ANISOU 107 O4' DA A 6 4304 1406 1201 -518 -26 -85 O +ATOM 108 C3' DA A 6 -1.924 -6.150 13.160 1.00 17.59 C +ANISOU 108 C3' DA A 6 3785 1625 1274 -506 -94 189 C +ATOM 109 O3' DA A 6 -3.326 -5.923 13.229 1.00 17.73 O +ANISOU 109 O3' DA A 6 3774 1619 1343 -485 -82 243 O +ATOM 110 C2' DA A 6 -1.196 -5.468 11.989 1.00 16.74 C +ANISOU 110 C2' DA A 6 3369 1788 1204 -303 -92 70 C +ATOM 111 C1' DA A 6 -0.743 -4.116 12.553 1.00 16.91 C +ANISOU 111 C1' DA A 6 3438 1721 1266 -318 -28 66 C +ATOM 112 N9 DA A 6 0.487 -3.568 11.997 1.00 15.80 N +ANISOU 112 N9 DA A 6 3474 1308 1222 -162 -95 -36 N +ATOM 113 C8 DA A 6 1.693 -4.199 11.844 1.00 16.57 C +ANISOU 113 C8 DA A 6 3911 1260 1124 103 -183 -8 C +ATOM 114 N7 DA A 6 2.632 -3.429 11.355 1.00 15.86 N +ANISOU 114 N7 DA A 6 3518 1373 1136 -121 -345 -160 N +ATOM 115 C5 DA A 6 1.997 -2.202 11.231 1.00 15.93 C +ANISOU 115 C5 DA A 6 3504 1436 1114 -319 -421 -161 C +ATOM 116 C6 DA A 6 2.466 -0.952 10.759 1.00 15.35 C +ANISOU 116 C6 DA A 6 3344 1437 1053 -414 60 -310 C +ATOM 117 N6 DA A 6 3.723 -0.702 10.384 1.00 15.82 N +ANISOU 117 N6 DA A 6 3392 1443 1176 -452 -46 -221 N +ATOM 118 N1 DA A 6 1.589 0.083 10.709 1.00 15.65 N +ANISOU 118 N1 DA A 6 3364 1342 1242 -332 109 -423 N +ATOM 119 C2 DA A 6 0.327 -0.116 11.111 1.00 16.09 C +ANISOU 119 C2 DA A 6 3480 1304 1331 -91 264 -232 C +ATOM 120 N3 DA A 6 -0.220 -1.264 11.559 1.00 16.09 N +ANISOU 120 N3 DA A 6 3627 1303 1184 -62 -80 27 N +ATOM 121 C4 DA A 6 0.677 -2.272 11.590 1.00 15.72 C +ANISOU 121 C4 DA A 6 3529 1346 1099 -97 -292 -44 C +ATOM 122 P DT A 7 -4.336 -6.344 12.045 1.00 17.68 P +ANISOU 122 P DT A 7 3740 1440 1539 -306 -33 217 P +ATOM 123 OP1 DT A 7 -5.670 -6.587 12.671 1.00 20.18 O +ANISOU 123 OP1 DT A 7 4033 1839 1796 -690 135 366 O +ATOM 124 OP2 DT A 7 -3.782 -7.426 11.211 1.00 17.71 O +ANISOU 124 OP2 DT A 7 3544 1503 1682 -189 -150 205 O +ATOM 125 O5' DT A 7 -4.424 -5.061 11.119 1.00 16.86 O +ANISOU 125 O5' DT A 7 3637 1397 1371 -64 -53 201 O +ATOM 126 C5' DT A 7 -4.782 -3.817 11.688 1.00 16.67 C +ANISOU 126 C5' DT A 7 3520 1190 1625 14 221 258 C +ATOM 127 C4' DT A 7 -4.583 -2.723 10.661 1.00 17.15 C +ANISOU 127 C4' DT A 7 3499 1397 1622 102 257 194 C +ATOM 128 O4' DT A 7 -3.179 -2.542 10.411 1.00 16.52 O +ANISOU 128 O4' DT A 7 3222 1577 1478 -134 253 144 O +ATOM 129 C3' DT A 7 -5.270 -2.966 9.315 1.00 17.31 C +ANISOU 129 C3' DT A 7 3381 1407 1788 -55 192 257 C +ATOM 130 O3' DT A 7 -6.351 -2.038 9.224 1.00 18.65 O +ANISOU 130 O3' DT A 7 3497 1641 1948 -20 415 377 O +ATOM 131 C2' DT A 7 -4.143 -2.813 8.313 1.00 17.41 C +ANISOU 131 C2' DT A 7 3240 1642 1734 -255 -55 33 C +ATOM 132 C1' DT A 7 -3.086 -2.053 9.084 1.00 16.10 C +ANISOU 132 C1' DT A 7 3400 1305 1411 -130 131 147 C +ATOM 133 N1 DT A 7 -1.694 -2.243 8.672 1.00 14.94 N +ANISOU 133 N1 DT A 7 3253 1204 1218 -262 62 74 N +ATOM 134 C2 DT A 7 -0.973 -1.148 8.226 1.00 14.74 C +ANISOU 134 C2 DT A 7 3258 1060 1282 -59 272 -165 C +ATOM 135 O2 DT A 7 -1.439 -0.038 8.079 1.00 15.55 O +ANISOU 135 O2 DT A 7 3297 1120 1493 -53 307 -132 O +ATOM 136 N3 DT A 7 0.335 -1.417 7.909 1.00 14.76 N +ANISOU 136 N3 DT A 7 3504 975 1131 -261 222 -102 N +ATOM 137 C4 DT A 7 0.963 -2.611 7.999 1.00 14.32 C +ANISOU 137 C4 DT A 7 3298 1063 1080 -340 96 -216 C +ATOM 138 O4 DT A 7 2.143 -2.676 7.711 1.00 15.63 O +ANISOU 138 O4 DT A 7 3300 1386 1252 -253 125 -198 O +ATOM 139 C5 DT A 7 0.161 -3.742 8.411 1.00 13.46 C +ANISOU 139 C5 DT A 7 3015 930 1171 -152 -48 -256 C +ATOM 140 C7 DT A 7 0.767 -5.118 8.498 1.00 15.11 C +ANISOU 140 C7 DT A 7 3387 1158 1195 -297 95 -12 C +ATOM 141 C6 DT A 7 -1.107 -3.501 8.729 1.00 15.03 C +ANISOU 141 C6 DT A 7 3329 1131 1250 -134 83 -92 C +ATOM 142 P DT A 8 -7.313 -1.987 7.935 1.00 20.52 P +ANISOU 142 P DT A 8 3635 1849 2314 -172 102 362 P +ATOM 143 OP1 DT A 8 -8.626 -1.398 8.371 1.00 23.80 O +ANISOU 143 OP1 DT A 8 4150 2100 2792 289 434 103 O +ATOM 144 OP2 DT A 8 -7.275 -3.260 7.238 1.00 21.14 O +ANISOU 144 OP2 DT A 8 3879 1732 2423 -283 -322 316 O +ATOM 145 O5' DT A 8 -6.584 -0.920 6.989 1.00 19.68 O +ANISOU 145 O5' DT A 8 3458 1717 2301 26 -51 340 O +ATOM 146 C5' DT A 8 -6.383 0.426 7.468 1.00 18.57 C +ANISOU 146 C5' DT A 8 3333 1545 2179 46 333 376 C +ATOM 147 C4' DT A 8 -5.547 1.172 6.469 1.00 20.37 C +ANISOU 147 C4' DT A 8 3659 1992 2087 103 405 345 C +ATOM 148 O4' DT A 8 -4.254 0.545 6.400 1.00 17.78 O +ANISOU 148 O4' DT A 8 3095 1866 1794 96 254 88 O +ATOM 149 C3' DT A 8 -6.114 1.146 5.048 1.00 20.72 C +ANISOU 149 C3' DT A 8 3544 2049 2279 102 224 595 C +ATOM 150 O3' DT A 8 -6.439 2.493 4.745 1.00 22.11 O +ANISOU 150 O3' DT A 8 3493 2323 2586 284 470 887 O +ATOM 151 C2' DT A 8 -4.998 0.600 4.159 1.00 18.39 C +ANISOU 151 C2' DT A 8 3038 1805 2143 200 125 260 C +ATOM 152 C1' DT A 8 -3.781 0.728 5.044 1.00 17.17 C +ANISOU 152 C1' DT A 8 3053 1660 1809 -92 397 66 C +ATOM 153 N1 DT A 8 -2.652 -0.223 4.893 1.00 15.29 N +ANISOU 153 N1 DT A 8 3166 1094 1550 -126 268 -31 N +ATOM 154 C2 DT A 8 -1.407 0.267 4.584 1.00 15.23 C +ANISOU 154 C2 DT A 8 3379 1008 1401 -406 178 -203 C +ATOM 155 O2 DT A 8 -1.137 1.436 4.351 1.00 16.61 O +ANISOU 155 O2 DT A 8 3744 1054 1514 -213 216 -62 O +ATOM 156 N3 DT A 8 -0.439 -0.684 4.512 1.00 14.30 N +ANISOU 156 N3 DT A 8 3316 900 1218 -308 150 -103 N +ATOM 157 C4 DT A 8 -0.579 -2.047 4.759 1.00 15.03 C +ANISOU 157 C4 DT A 8 3497 1027 1187 -430 52 -144 C +ATOM 158 O4 DT A 8 0.389 -2.791 4.715 1.00 15.15 O +ANISOU 158 O4 DT A 8 3459 1045 1252 -293 190 -124 O +ATOM 159 C5 DT A 8 -1.932 -2.497 5.027 1.00 14.85 C +ANISOU 159 C5 DT A 8 3368 912 1363 -371 101 -18 C +ATOM 160 C7 DT A 8 -2.254 -3.933 5.282 1.00 16.08 C +ANISOU 160 C7 DT A 8 3493 975 1643 -448 108 35 C +ATOM 161 C6 DT A 8 -2.896 -1.548 5.105 1.00 14.34 C +ANISOU 161 C6 DT A 8 3068 916 1465 -356 74 53 C +ATOM 162 P DC A 9 -6.810 2.973 3.237 1.00 23.58 P +ANISOU 162 P DC A 9 3524 2658 2778 452 215 980 P +ATOM 163 OP1 DC A 9 -7.681 4.164 3.370 1.00 25.88 O +ANISOU 163 OP1 DC A 9 3556 3256 3023 707 421 789 O +ATOM 164 OP2 DC A 9 -7.282 1.787 2.462 1.00 26.80 O +ANISOU 164 OP2 DC A 9 4125 3052 3006 276 -59 986 O +ATOM 165 O5' DC A 9 -5.395 3.392 2.630 1.00 22.27 O +ANISOU 165 O5' DC A 9 3420 2411 2632 7 547 601 O +ATOM 166 C5' DC A 9 -4.653 4.427 3.315 1.00 20.51 C +ANISOU 166 C5' DC A 9 3326 2010 2457 555 641 197 C +ATOM 167 C4' DC A 9 -3.412 4.735 2.499 1.00 19.72 C +ANISOU 167 C4' DC A 9 3823 1451 2218 378 414 326 C +ATOM 168 O4' DC A 9 -2.548 3.579 2.422 1.00 18.02 O +ANISOU 168 O4' DC A 9 3652 1141 2055 356 364 135 O +ATOM 169 C3' DC A 9 -3.692 5.135 1.065 1.00 20.65 C +ANISOU 169 C3' DC A 9 4025 1618 2204 239 334 512 C +ATOM 170 O3' DC A 9 -2.905 6.340 0.861 1.00 22.77 O +ANISOU 170 O3' DC A 9 4560 1599 2493 440 578 618 O +ATOM 171 C2' DC A 9 -3.213 3.966 0.234 1.00 19.62 C +ANISOU 171 C2' DC A 9 4035 1433 1988 476 253 409 C +ATOM 172 C1' DC A 9 -2.109 3.379 1.068 1.00 17.52 C +ANISOU 172 C1' DC A 9 3493 1309 1855 264 634 199 C +ATOM 173 N1 DC A 9 -1.809 1.937 1.008 1.00 16.46 N +ANISOU 173 N1 DC A 9 3350 1310 1593 79 433 112 N +ATOM 174 C2 DC A 9 -0.529 1.501 0.760 1.00 14.92 C +ANISOU 174 C2 DC A 9 3129 1089 1450 -45 273 -62 C +ATOM 175 O2 DC A 9 0.379 2.303 0.497 1.00 15.50 O +ANISOU 175 O2 DC A 9 2948 1192 1749 -123 415 -80 O +ATOM 176 N3 DC A 9 -0.280 0.188 0.858 1.00 14.98 N +ANISOU 176 N3 DC A 9 3393 1076 1221 -46 114 0 N +ATOM 177 C4 DC A 9 -1.254 -0.719 1.133 1.00 14.06 C +ANISOU 177 C4 DC A 9 3121 1070 1152 -22 101 -98 C +ATOM 178 N4 DC A 9 -0.960 -1.995 1.261 1.00 15.14 N +ANISOU 178 N4 DC A 9 3288 1112 1352 -7 187 -29 N +ATOM 179 C5 DC A 9 -2.565 -0.270 1.346 1.00 15.69 C +ANISOU 179 C5 DC A 9 3014 1547 1400 14 55 -166 C +ATOM 180 C6 DC A 9 -2.783 1.046 1.263 1.00 15.83 C +ANISOU 180 C6 DC A 9 3004 1452 1558 -107 225 135 C +ATOM 181 P DG A 10 -3.214 7.378 -0.306 1.00 23.68 P +ANISOU 181 P DG A 10 4551 1661 2786 590 749 534 P +ATOM 182 OP1 DG A 10 -2.619 8.652 0.097 1.00 24.05 O +ANISOU 182 OP1 DG A 10 4895 1463 2780 256 614 530 O +ATOM 183 OP2 DG A 10 -4.640 7.230 -0.729 1.00 26.83 O +ANISOU 183 OP2 DG A 10 4717 2644 2832 797 567 971 O +ATOM 184 O5' DG A 10 -2.386 6.757 -1.530 1.00 23.67 O +ANISOU 184 O5' DG A 10 4443 1742 2810 958 1102 661 O +ATOM 185 C5' DG A 10 -0.969 6.818 -1.460 1.00 23.23 C +ANISOU 185 C5' DG A 10 4499 1619 2707 525 1324 522 C +ATOM 186 C4' DG A 10 -0.374 5.961 -2.544 1.00 22.42 C +ANISOU 186 C4' DG A 10 4541 1461 2515 392 1218 383 C +ATOM 187 O4' DG A 10 -0.617 4.581 -2.182 1.00 20.81 O +ANISOU 187 O4' DG A 10 4088 1512 2308 498 690 440 O +ATOM 188 C3' DG A 10 -1.005 6.099 -3.938 1.00 24.23 C +ANISOU 188 C3' DG A 10 4885 1814 2508 680 1482 506 C +ATOM 189 O3' DG A 10 -0.002 5.999 -4.911 1.00 27.01 O +ANISOU 189 O3' DG A 10 5334 2034 2896 791 1793 689 O +ATOM 190 C2' DG A 10 -1.881 4.859 -4.059 1.00 22.93 C +ANISOU 190 C2' DG A 10 4400 1974 2337 733 924 640 C +ATOM 191 C1' DG A 10 -0.986 3.878 -3.362 1.00 21.17 C +ANISOU 191 C1' DG A 10 4036 1890 2119 300 503 615 C +ATOM 192 N9 DG A 10 -1.536 2.579 -2.966 1.00 19.39 N +ANISOU 192 N9 DG A 10 3851 1668 1847 292 425 384 N +ATOM 193 C8 DG A 10 -2.829 2.163 -2.713 1.00 19.81 C +ANISOU 193 C8 DG A 10 3748 1986 1794 137 112 360 C +ATOM 194 N7 DG A 10 -2.890 0.881 -2.430 1.00 18.35 N +ANISOU 194 N7 DG A 10 3333 1943 1696 173 26 208 N +ATOM 195 C5 DG A 10 -1.578 0.459 -2.476 1.00 16.36 C +ANISOU 195 C5 DG A 10 3230 1585 1402 133 4 41 C +ATOM 196 C6 DG A 10 -1.010 -0.824 -2.257 1.00 16.82 C +ANISOU 196 C6 DG A 10 3628 1416 1348 126 -20 45 C +ATOM 197 O6 DG A 10 -1.568 -1.886 -1.929 1.00 16.74 O +ANISOU 197 O6 DG A 10 3430 1421 1508 122 108 23 O +ATOM 198 N1 DG A 10 0.378 -0.849 -2.488 1.00 16.30 N +ANISOU 198 N1 DG A 10 3452 1410 1332 81 -39 -93 N +ATOM 199 C2 DG A 10 1.123 0.254 -2.834 1.00 16.06 C +ANISOU 199 C2 DG A 10 3231 1393 1479 35 68 -118 C +ATOM 200 N2 DG A 10 2.403 0.058 -3.038 1.00 15.18 N +ANISOU 200 N2 DG A 10 2961 1271 1534 -61 95 72 N +ATOM 201 N3 DG A 10 0.592 1.470 -3.015 1.00 16.04 N +ANISOU 201 N3 DG A 10 3170 1462 1462 269 181 -31 N +ATOM 202 C4 DG A 10 -0.741 1.465 -2.835 1.00 17.39 C +ANISOU 202 C4 DG A 10 3376 1693 1537 324 115 36 C +ATOM 203 P DC A 11 0.574 7.306 -5.631 1.00 31.81 P +ANISOU 203 P DC A 11 6410 2262 3416 846 2225 655 P +ATOM 204 OP1 DC A 11 0.496 8.427 -4.665 1.00 34.57 O +ANISOU 204 OP1 DC A 11 7042 2193 3900 407 2530 340 O +ATOM 205 OP2 DC A 11 -0.081 7.425 -6.970 1.00 36.47 O +ANISOU 205 OP2 DC A 11 7324 2929 3603 1198 2263 903 O +ATOM 206 O5' DC A 11 2.071 6.900 -5.932 1.00 29.64 O +ANISOU 206 O5' DC A 11 6066 2032 3164 509 1982 522 O +ATOM 207 C5' DC A 11 2.974 6.812 -4.878 1.00 29.26 C +ANISOU 207 C5' DC A 11 6300 1888 2929 -72 1863 104 C +ATOM 208 C4' DC A 11 3.966 5.706 -5.183 1.00 25.61 C +ANISOU 208 C4' DC A 11 5667 1624 2439 -155 1671 -111 C +ATOM 209 O4' DC A 11 3.339 4.369 -5.121 1.00 25.30 O +ANISOU 209 O4' DC A 11 5762 1721 2129 -505 1370 -64 O +ATOM 210 C3' DC A 11 4.666 5.726 -6.556 1.00 24.18 C +ANISOU 210 C3' DC A 11 5367 1602 2217 -234 1403 33 C +ATOM 211 O3' DC A 11 6.005 5.373 -6.358 1.00 25.22 O +ANISOU 211 O3' DC A 11 5464 1802 2318 -692 931 -215 O +ATOM 212 C2' DC A 11 3.912 4.694 -7.372 1.00 23.42 C +ANISOU 212 C2' DC A 11 5400 1538 1959 14 1210 119 C +ATOM 213 C1' DC A 11 3.556 3.635 -6.354 1.00 21.77 C +ANISOU 213 C1' DC A 11 5007 1416 1849 198 1189 36 C +ATOM 214 N1 DC A 11 2.357 2.846 -6.469 1.00 20.18 N +ANISOU 214 N1 DC A 11 4481 1406 1782 220 792 322 N +ATOM 215 C2 DC A 11 2.398 1.469 -6.156 1.00 18.92 C +ANISOU 215 C2 DC A 11 4263 1215 1711 10 682 171 C +ATOM 216 O2 DC A 11 3.481 0.926 -5.931 1.00 19.41 O +ANISOU 216 O2 DC A 11 4297 1396 1681 236 696 29 O +ATOM 217 N3 DC A 11 1.257 0.718 -6.153 1.00 17.24 N +ANISOU 217 N3 DC A 11 3556 1204 1790 396 302 72 N +ATOM 218 C4 DC A 11 0.079 1.328 -6.339 1.00 19.10 C +ANISOU 218 C4 DC A 11 3666 1492 2100 609 361 42 C +ATOM 219 N4 DC A 11 -1.017 0.577 -6.200 1.00 19.12 N +ANISOU 219 N4 DC A 11 3368 1705 2193 321 13 79 N +ATOM 220 C5 DC A 11 0.013 2.727 -6.623 1.00 19.14 C +ANISOU 220 C5 DC A 11 3756 1425 2090 710 283 429 C +ATOM 221 C6 DC A 11 1.157 3.431 -6.676 1.00 22.34 C +ANISOU 221 C6 DC A 11 4728 1783 1979 472 517 364 C +ATOM 222 P DG A 12 7.123 5.675 -7.473 1.00 25.91 P +ANISOU 222 P DG A 12 5249 1936 2660 -314 612 -375 P +ATOM 223 OP1 DG A 12 8.484 5.599 -6.823 1.00 31.12 O +ANISOU 223 OP1 DG A 12 5982 2767 3077 -679 4 -803 O +ATOM 224 OP2 DG A 12 6.749 6.865 -8.256 1.00 28.01 O +ANISOU 224 OP2 DG A 12 5832 2107 2702 -294 1133 116 O +ATOM 225 O5' DG A 12 6.989 4.454 -8.484 1.00 22.16 O +ANISOU 225 O5' DG A 12 4437 1647 2334 -258 432 121 O +ATOM 226 C5' DG A 12 7.533 3.234 -8.080 1.00 21.22 C +ANISOU 226 C5' DG A 12 4377 1401 2284 -115 -16 178 C +ATOM 227 C4' DG A 12 7.235 2.184 -9.135 1.00 19.40 C +ANISOU 227 C4' DG A 12 3740 1676 1957 53 268 10 C +ATOM 228 O4' DG A 12 5.879 1.811 -8.930 1.00 19.74 O +ANISOU 228 O4' DG A 12 3591 2153 1758 -216 395 -31 O +ATOM 229 C3' DG A 12 7.317 2.615 -10.614 1.00 19.34 C +ANISOU 229 C3' DG A 12 3833 1564 1951 280 537 6 C +ATOM 230 O3' DG A 12 8.523 2.167 -11.105 1.00 20.67 O +ANISOU 230 O3' DG A 12 3911 1624 2320 30 671 -116 O +ATOM 231 C2' DG A 12 6.078 2.009 -11.247 1.00 17.93 C +ANISOU 231 C2' DG A 12 3539 1578 1695 250 391 324 C +ATOM 232 C1' DG A 12 5.427 1.201 -10.160 1.00 17.69 C +ANISOU 232 C1' DG A 12 3377 1744 1600 76 235 15 C +ATOM 233 N9 DG A 12 3.990 1.217 -10.072 1.00 18.13 N +ANISOU 233 N9 DG A 12 3503 1779 1606 152 102 -73 N +ATOM 234 C8 DG A 12 3.177 2.321 -10.189 1.00 20.18 C +ANISOU 234 C8 DG A 12 3957 1842 1867 216 146 -217 C +ATOM 235 N7 DG A 12 1.929 2.045 -9.990 1.00 19.87 N +ANISOU 235 N7 DG A 12 3703 1896 1952 197 161 -317 N +ATOM 236 C5 DG A 12 1.892 0.681 -9.722 1.00 19.37 C +ANISOU 236 C5 DG A 12 3480 2157 1724 192 158 -403 C +ATOM 237 C6 DG A 12 0.815 -0.203 -9.441 1.00 20.46 C +ANISOU 237 C6 DG A 12 3496 2445 1831 311 472 -360 C +ATOM 238 O6 DG A 12 -0.403 0.057 -9.348 1.00 22.49 O +ANISOU 238 O6 DG A 12 3539 2611 2397 543 681 -474 O +ATOM 239 N1 DG A 12 1.254 -1.513 -9.230 1.00 17.77 N +ANISOU 239 N1 DG A 12 2975 2349 1429 -241 266 -210 N +ATOM 240 C2 DG A 12 2.547 -1.904 -9.311 1.00 17.00 C +ANISOU 240 C2 DG A 12 2991 2048 1421 -36 156 112 C +ATOM 241 N2 DG A 12 2.766 -3.196 -9.141 1.00 18.23 N +ANISOU 241 N2 DG A 12 3034 2261 1632 -284 275 205 N +ATOM 242 N3 DG A 12 3.561 -1.097 -9.566 1.00 16.57 N +ANISOU 242 N3 DG A 12 2979 1832 1486 -208 75 -17 N +ATOM 243 C4 DG A 12 3.163 0.174 -9.750 1.00 17.99 C +ANISOU 243 C4 DG A 12 3283 2049 1505 40 -53 -263 C +TER 244 DG A 12 +ATOM 245 O5' DC B 13 -4.553 -8.442 -9.136 1.00 38.07 O +ANISOU 245 O5' DC B 13 4720 5295 4450 -841 701 574 O +ATOM 246 C5' DC B 13 -3.651 -9.124 -9.969 1.00 34.30 C +ANISOU 246 C5' DC B 13 3984 4844 4205 -1175 355 555 C +ATOM 247 C4' DC B 13 -2.269 -8.929 -9.389 1.00 30.93 C +ANISOU 247 C4' DC B 13 3661 4258 3833 -1214 -164 649 C +ATOM 248 O4' DC B 13 -1.846 -7.570 -9.583 1.00 27.72 O +ANISOU 248 O4' DC B 13 3706 3445 3381 -1013 -427 552 O +ATOM 249 C3' DC B 13 -2.203 -9.099 -7.898 1.00 34.40 C +ANISOU 249 C3' DC B 13 4432 4739 3898 -1480 -269 1043 C +ATOM 250 O3' DC B 13 -1.046 -9.681 -7.590 1.00 39.16 O +ANISOU 250 O3' DC B 13 5471 5233 4176 -1168 -754 1889 O +ATOM 251 C2' DC B 13 -2.066 -7.738 -7.285 1.00 33.35 C +ANISOU 251 C2' DC B 13 4386 4693 3592 -1789 286 567 C +ATOM 252 C1' DC B 13 -1.262 -7.054 -8.382 1.00 29.49 C +ANISOU 252 C1' DC B 13 3793 4048 3365 -1319 135 282 C +ATOM 253 N1 DC B 13 -1.535 -5.629 -8.356 1.00 28.84 N +ANISOU 253 N1 DC B 13 3565 4095 3297 -1484 415 16 N +ATOM 254 C2 DC B 13 -0.554 -4.636 -8.563 1.00 26.59 C +ANISOU 254 C2 DC B 13 3486 3834 2784 -1127 616 262 C +ATOM 255 O2 DC B 13 0.575 -4.980 -8.705 1.00 27.77 O +ANISOU 255 O2 DC B 13 4169 3866 2517 -1644 253 608 O +ATOM 256 N3 DC B 13 -0.829 -3.331 -8.527 1.00 29.48 N +ANISOU 256 N3 DC B 13 3615 4493 3093 -632 311 39 N +ATOM 257 C4 DC B 13 -2.111 -2.976 -8.317 1.00 31.64 C +ANISOU 257 C4 DC B 13 3774 4719 3530 -405 -102 -83 C +ATOM 258 N4 DC B 13 -2.375 -1.673 -8.289 1.00 33.15 N +ANISOU 258 N4 DC B 13 3851 4981 3762 -1 -266 -169 N +ATOM 259 C5 DC B 13 -3.156 -3.927 -8.119 1.00 30.48 C +ANISOU 259 C5 DC B 13 3620 4328 3634 -767 -294 -199 C +ATOM 260 C6 DC B 13 -2.834 -5.234 -8.141 1.00 30.57 C +ANISOU 260 C6 DC B 13 3649 4393 3572 -1225 -42 -155 C +ATOM 261 P DG B 14 -0.903 -10.471 -6.212 1.00 41.58 P +ANISOU 261 P DG B 14 6618 4787 4394 -1277 -1096 1959 P +ATOM 262 OP1 DG B 14 -0.937 -11.877 -6.516 1.00 43.42 O +ANISOU 262 OP1 DG B 14 7120 4732 4644 -1219 -1315 1719 O +ATOM 263 OP2 DG B 14 -1.719 -9.781 -5.170 1.00 42.16 O +ANISOU 263 OP2 DG B 14 6647 4529 4842 -983 -1093 1894 O +ATOM 264 O5' DG B 14 0.598 -10.189 -5.775 1.00 32.40 O +ANISOU 264 O5' DG B 14 5234 3273 3805 -1227 -1576 1094 O +ATOM 265 C5' DG B 14 1.606 -10.181 -6.781 1.00 27.21 C +ANISOU 265 C5' DG B 14 4864 2342 3134 -587 -935 426 C +ATOM 266 C4' DG B 14 2.678 -9.191 -6.355 1.00 21.49 C +ANISOU 266 C4' DG B 14 3744 1863 2560 66 -116 186 C +ATOM 267 O4' DG B 14 2.193 -7.876 -6.603 1.00 22.22 O +ANISOU 267 O4' DG B 14 4212 1907 2324 486 465 324 O +ATOM 268 C3' DG B 14 3.015 -9.322 -4.871 1.00 21.76 C +ANISOU 268 C3' DG B 14 4127 1763 2379 69 22 138 C +ATOM 269 O3' DG B 14 4.382 -9.642 -4.765 1.00 20.98 O +ANISOU 269 O3' DG B 14 4414 1518 2041 575 328 152 O +ATOM 270 C2' DG B 14 2.650 -8.000 -4.233 1.00 20.82 C +ANISOU 270 C2' DG B 14 4219 1427 2266 329 191 357 C +ATOM 271 C1' DG B 14 2.599 -7.083 -5.485 1.00 20.79 C +ANISOU 271 C1' DG B 14 4205 1425 2268 153 187 255 C +ATOM 272 N9 DG B 14 1.563 -6.042 -5.365 1.00 18.69 N +ANISOU 272 N9 DG B 14 3460 1351 2292 -196 245 -38 N +ATOM 273 C8 DG B 14 0.251 -6.302 -5.048 1.00 20.08 C +ANISOU 273 C8 DG B 14 3521 1694 2413 26 310 -104 C +ATOM 274 N7 DG B 14 -0.459 -5.195 -5.004 1.00 17.76 N +ANISOU 274 N7 DG B 14 3092 1309 2347 -10 296 77 N +ATOM 275 C5 DG B 14 0.437 -4.177 -5.311 1.00 16.78 C +ANISOU 275 C5 DG B 14 3211 1358 1806 29 227 104 C +ATOM 276 C6 DG B 14 0.236 -2.785 -5.414 1.00 15.59 C +ANISOU 276 C6 DG B 14 2933 1476 1516 -26 84 121 C +ATOM 277 O6 DG B 14 -0.809 -2.162 -5.269 1.00 17.03 O +ANISOU 277 O6 DG B 14 3062 1821 1588 -120 -52 -148 O +ATOM 278 N1 DG B 14 1.412 -2.088 -5.713 1.00 15.30 N +ANISOU 278 N1 DG B 14 3270 1266 1278 170 218 62 N +ATOM 279 C2 DG B 14 2.625 -2.699 -5.894 1.00 14.98 C +ANISOU 279 C2 DG B 14 3054 1334 1302 367 243 -4 C +ATOM 280 N2 DG B 14 3.646 -1.892 -6.167 1.00 15.32 N +ANISOU 280 N2 DG B 14 3034 1429 1359 215 294 30 N +ATOM 281 N3 DG B 14 2.847 -4.013 -5.819 1.00 16.33 N +ANISOU 281 N3 DG B 14 3344 1208 1652 81 98 -36 N +ATOM 282 C4 DG B 14 1.700 -4.694 -5.531 1.00 17.04 C +ANISOU 282 C4 DG B 14 3298 1245 1933 -6 -1 -73 C +ATOM 283 P DC B 15 5.076 -9.818 -3.344 1.00 21.98 P +ANISOU 283 P DC B 15 4817 1558 1976 258 389 244 P +ATOM 284 OP1 DC B 15 6.179 -10.747 -3.549 1.00 24.08 O +ANISOU 284 OP1 DC B 15 5187 1802 2159 1049 286 -247 O +ATOM 285 OP2 DC B 15 4.044 -10.104 -2.307 1.00 25.98 O +ANISOU 285 OP2 DC B 15 5638 1913 2319 -148 806 282 O +ATOM 286 O5' DC B 15 5.669 -8.365 -2.967 1.00 20.34 O +ANISOU 286 O5' DC B 15 4698 1362 1667 255 490 105 O +ATOM 287 C5' DC B 15 6.626 -7.744 -3.804 1.00 19.51 C +ANISOU 287 C5' DC B 15 4227 1622 1565 166 229 95 C +ATOM 288 C4' DC B 15 6.662 -6.266 -3.545 1.00 17.21 C +ANISOU 288 C4' DC B 15 3310 1695 1534 199 53 -31 C +ATOM 289 O4' DC B 15 5.379 -5.740 -3.797 1.00 17.61 O +ANISOU 289 O4' DC B 15 3605 1522 1564 291 1 58 O +ATOM 290 C3' DC B 15 6.938 -5.852 -2.119 1.00 19.96 C +ANISOU 290 C3' DC B 15 3931 1790 1864 13 77 -260 C +ATOM 291 O3' DC B 15 8.323 -5.816 -1.966 1.00 21.01 O +ANISOU 291 O3' DC B 15 3801 2207 1975 170 -8 -126 O +ATOM 292 C2' DC B 15 6.353 -4.441 -2.064 1.00 21.55 C +ANISOU 292 C2' DC B 15 4239 1908 2041 318 -155 -177 C +ATOM 293 C1' DC B 15 5.233 -4.530 -3.051 1.00 18.45 C +ANISOU 293 C1' DC B 15 3960 1344 1707 563 231 37 C +ATOM 294 N1 DC B 15 3.854 -4.545 -2.497 1.00 17.08 N +ANISOU 294 N1 DC B 15 3464 1358 1669 440 355 283 N +ATOM 295 C2 DC B 15 3.131 -3.340 -2.521 1.00 16.04 C +ANISOU 295 C2 DC B 15 3165 1492 1438 154 141 145 C +ATOM 296 O2 DC B 15 3.729 -2.338 -2.914 1.00 15.70 O +ANISOU 296 O2 DC B 15 2989 1242 1734 -52 136 35 O +ATOM 297 N3 DC B 15 1.848 -3.336 -2.133 1.00 15.75 N +ANISOU 297 N3 DC B 15 3383 1270 1331 -45 106 60 N +ATOM 298 C4 DC B 15 1.309 -4.451 -1.678 1.00 16.78 C +ANISOU 298 C4 DC B 15 3688 1259 1430 208 504 -27 C +ATOM 299 N4 DC B 15 0.052 -4.355 -1.343 1.00 19.11 N +ANISOU 299 N4 DC B 15 4051 1514 1697 29 681 151 N +ATOM 300 C5 DC B 15 2.042 -5.654 -1.540 1.00 18.92 C +ANISOU 300 C5 DC B 15 3999 1495 1696 170 663 16 C +ATOM 301 C6 DC B 15 3.300 -5.671 -1.976 1.00 19.26 C +ANISOU 301 C6 DC B 15 3849 1664 1806 295 656 200 C +ATOM 302 P DG B 16 9.002 -5.544 -0.537 1.00 22.35 P +ANISOU 302 P DG B 16 3901 2275 2315 535 -383 73 P +ATOM 303 OP1 DG B 16 10.380 -6.067 -0.627 1.00 26.17 O +ANISOU 303 OP1 DG B 16 4132 2976 2836 1066 -670 34 O +ATOM 304 OP2 DG B 16 8.136 -6.097 0.568 1.00 22.67 O +ANISOU 304 OP2 DG B 16 4150 2234 2230 370 -215 442 O +ATOM 305 O5' DG B 16 9.023 -3.989 -0.387 1.00 20.74 O +ANISOU 305 O5' DG B 16 3685 2142 2055 279 -40 3 O +ATOM 306 C5' DG B 16 9.771 -3.141 -1.276 1.00 21.69 C +ANISOU 306 C5' DG B 16 3822 2511 1908 49 -7 3 C +ATOM 307 C4' DG B 16 9.498 -1.692 -0.900 1.00 20.40 C +ANISOU 307 C4' DG B 16 3362 2563 1827 -44 49 79 C +ATOM 308 O4' DG B 16 8.069 -1.446 -1.005 1.00 18.28 O +ANISOU 308 O4' DG B 16 3195 2298 1451 -57 261 -76 O +ATOM 309 C3' DG B 16 9.905 -1.285 0.523 1.00 20.32 C +ANISOU 309 C3' DG B 16 3202 2551 1969 -420 -114 -133 C +ATOM 310 O3' DG B 16 10.390 0.028 0.379 1.00 21.87 O +ANISOU 310 O3' DG B 16 3402 2832 2075 -578 -46 -69 O +ATOM 311 C2' DG B 16 8.606 -1.464 1.283 1.00 17.79 C +ANISOU 311 C2' DG B 16 3001 2066 1694 -294 204 -292 C +ATOM 312 C1' DG B 16 7.541 -1.125 0.264 1.00 17.38 C +ANISOU 312 C1' DG B 16 3306 1861 1435 -156 262 -170 C +ATOM 313 N9 DG B 16 6.281 -1.836 0.490 1.00 16.75 N +ANISOU 313 N9 DG B 16 3560 1458 1347 -53 312 48 N +ATOM 314 C8 DG B 16 6.082 -3.092 1.000 1.00 16.34 C +ANISOU 314 C8 DG B 16 3142 1618 1447 51 107 230 C +ATOM 315 N7 DG B 16 4.814 -3.373 1.157 1.00 16.77 N +ANISOU 315 N7 DG B 16 3443 1384 1544 108 320 -21 N +ATOM 316 C5 DG B 16 4.142 -2.215 0.800 1.00 15.28 C +ANISOU 316 C5 DG B 16 3281 1145 1379 17 319 -245 C +ATOM 317 C6 DG B 16 2.774 -1.940 0.828 1.00 15.38 C +ANISOU 317 C6 DG B 16 3393 1206 1243 -125 409 -197 C +ATOM 318 O6 DG B 16 1.821 -2.668 1.150 1.00 14.80 O +ANISOU 318 O6 DG B 16 3383 1019 1221 -292 132 60 O +ATOM 319 N1 DG B 16 2.524 -0.629 0.460 1.00 14.56 N +ANISOU 319 N1 DG B 16 3150 1188 1196 -181 283 -23 N +ATOM 320 C2 DG B 16 3.485 0.273 0.036 1.00 14.51 C +ANISOU 320 C2 DG B 16 2907 1306 1300 -173 134 -134 C +ATOM 321 N2 DG B 16 3.034 1.498 -0.257 1.00 15.00 N +ANISOU 321 N2 DG B 16 3219 1084 1398 -117 368 -25 N +ATOM 322 N3 DG B 16 4.776 -0.001 -0.014 1.00 14.90 N +ANISOU 322 N3 DG B 16 3072 1355 1236 -133 338 -181 N +ATOM 323 C4 DG B 16 5.038 -1.267 0.391 1.00 15.77 C +ANISOU 323 C4 DG B 16 3265 1401 1324 12 315 -233 C +ATOM 324 P DA B 17 10.478 1.100 1.565 1.00 24.34 P +ANISOU 324 P DA B 17 3971 3133 2145 -743 -83 -43 P +ATOM 325 OP1 DA B 17 11.629 1.987 1.248 1.00 26.38 O +ANISOU 325 OP1 DA B 17 4093 3449 2482 -767 -50 -247 O +ATOM 326 OP2 DA B 17 10.478 0.420 2.893 1.00 25.16 O +ANISOU 326 OP2 DA B 17 4136 3290 2133 -697 -136 170 O +ATOM 327 O5' DA B 17 9.082 1.872 1.444 1.00 22.06 O +ANISOU 327 O5' DA B 17 3886 2634 1863 -518 19 -177 O +ATOM 328 C5' DA B 17 8.842 2.630 0.229 1.00 21.83 C +ANISOU 328 C5' DA B 17 3683 2449 2162 -524 523 -105 C +ATOM 329 C4' DA B 17 7.664 3.544 0.541 1.00 21.04 C +ANISOU 329 C4' DA B 17 3680 1911 2405 -851 971 -201 C +ATOM 330 O4' DA B 17 6.471 2.820 0.862 1.00 19.67 O +ANISOU 330 O4' DA B 17 3548 1806 2119 -783 672 -96 O +ATOM 331 C3' DA B 17 7.910 4.488 1.694 1.00 23.85 C +ANISOU 331 C3' DA B 17 4201 1893 2967 -836 1125 -529 C +ATOM 332 O3' DA B 17 7.259 5.705 1.335 1.00 26.93 O +ANISOU 332 O3' DA B 17 4632 1764 3838 -861 1610 -434 O +ATOM 333 C2' DA B 17 7.201 3.798 2.849 1.00 21.84 C +ANISOU 333 C2' DA B 17 3818 2019 2460 -1159 713 -663 C +ATOM 334 C1' DA B 17 6.008 3.127 2.196 1.00 20.50 C +ANISOU 334 C1' DA B 17 3988 1817 1985 -964 867 -390 C +ATOM 335 N9 DA B 17 5.581 1.887 2.796 1.00 18.35 N +ANISOU 335 N9 DA B 17 3758 1531 1682 -709 598 -489 N +ATOM 336 C8 DA B 17 6.397 0.849 3.070 1.00 17.09 C +ANISOU 336 C8 DA B 17 3167 1813 1512 -260 369 -293 C +ATOM 337 N7 DA B 17 5.743 -0.193 3.527 1.00 16.98 N +ANISOU 337 N7 DA B 17 3234 1732 1484 -493 326 -72 N +ATOM 338 C5 DA B 17 4.415 0.195 3.524 1.00 16.07 C +ANISOU 338 C5 DA B 17 3573 1290 1242 -575 285 -179 C +ATOM 339 C6 DA B 17 3.239 -0.482 3.857 1.00 13.25 C +ANISOU 339 C6 DA B 17 2957 1019 1059 -318 241 -199 C +ATOM 340 N6 DA B 17 3.212 -1.759 4.289 1.00 14.10 N +ANISOU 340 N6 DA B 17 3278 992 1089 -300 243 -65 N +ATOM 341 N1 DA B 17 2.081 0.199 3.739 1.00 14.69 N +ANISOU 341 N1 DA B 17 3270 1140 1171 -113 207 -169 N +ATOM 342 C2 DA B 17 2.082 1.468 3.294 1.00 16.50 C +ANISOU 342 C2 DA B 17 3792 1175 1304 -468 316 -188 C +ATOM 343 N3 DA B 17 3.143 2.208 2.936 1.00 16.57 N +ANISOU 343 N3 DA B 17 3772 1173 1350 -495 469 -207 N +ATOM 344 C4 DA B 17 4.279 1.493 3.061 1.00 16.47 C +ANISOU 344 C4 DA B 17 3596 1277 1384 -521 362 -176 C +ATOM 345 P DA B 18 7.291 6.984 2.311 1.00 32.07 P +ANISOU 345 P DA B 18 5450 2098 4636 -1130 1471 -680 P +ATOM 346 OP1 DA B 18 7.266 8.190 1.477 1.00 36.28 O +ANISOU 346 OP1 DA B 18 6233 2430 5121 -1090 2269 -426 O +ATOM 347 OP2 DA B 18 8.323 6.743 3.361 1.00 35.53 O +ANISOU 347 OP2 DA B 18 5855 2664 4982 -1121 1206 -1038 O +ATOM 348 O5' DA B 18 5.904 6.906 3.088 1.00 27.47 O +ANISOU 348 O5' DA B 18 4821 1916 3700 -1089 1256 -699 O +ATOM 349 C5' DA B 18 4.728 7.032 2.371 1.00 24.93 C +ANISOU 349 C5' DA B 18 4797 1705 2969 -622 1240 -232 C +ATOM 350 C4' DA B 18 3.571 6.871 3.344 1.00 21.38 C +ANISOU 350 C4' DA B 18 4320 1427 2375 -810 878 -194 C +ATOM 351 O4' DA B 18 3.502 5.479 3.774 1.00 19.78 O +ANISOU 351 O4' DA B 18 4228 1258 2028 -652 515 -138 O +ATOM 352 C3' DA B 18 3.696 7.721 4.623 1.00 22.67 C +ANISOU 352 C3' DA B 18 4489 1684 2441 -663 1041 -384 C +ATOM 353 O3' DA B 18 2.549 8.559 4.576 1.00 25.92 O +ANISOU 353 O3' DA B 18 5453 1744 2652 -639 1410 -470 O +ATOM 354 C2' DA B 18 3.733 6.684 5.765 1.00 20.34 C +ANISOU 354 C2' DA B 18 4034 1301 2392 -610 658 -412 C +ATOM 355 C1' DA B 18 3.145 5.438 5.142 1.00 19.42 C +ANISOU 355 C1' DA B 18 4012 1323 2042 -745 662 -315 C +ATOM 356 N9 DA B 18 3.574 4.166 5.655 1.00 18.53 N +ANISOU 356 N9 DA B 18 3878 1463 1700 -903 590 -387 N +ATOM 357 C8 DA B 18 4.876 3.723 5.753 1.00 18.67 C +ANISOU 357 C8 DA B 18 3736 1727 1632 -958 585 -443 C +ATOM 358 N7 DA B 18 4.967 2.510 6.228 1.00 17.66 N +ANISOU 358 N7 DA B 18 3623 1611 1476 -892 333 -383 N +ATOM 359 C5 DA B 18 3.657 2.114 6.413 1.00 16.36 C +ANISOU 359 C5 DA B 18 3506 1368 1342 -523 350 -305 C +ATOM 360 C6 DA B 18 3.103 0.907 6.911 1.00 16.15 C +ANISOU 360 C6 DA B 18 3467 1474 1195 -497 190 -302 C +ATOM 361 N6 DA B 18 3.827 -0.169 7.190 1.00 16.14 N +ANISOU 361 N6 DA B 18 3359 1547 1225 -445 193 -346 N +ATOM 362 N1 DA B 18 1.775 0.819 7.001 1.00 15.35 N +ANISOU 362 N1 DA B 18 3335 1369 1130 -347 144 -327 N +ATOM 363 C2 DA B 18 1.012 1.851 6.632 1.00 16.57 C +ANISOU 363 C2 DA B 18 3599 1342 1356 -311 180 -384 C +ATOM 364 N3 DA B 18 1.404 3.073 6.152 1.00 16.27 N +ANISOU 364 N3 DA B 18 3534 1268 1381 -673 312 -324 N +ATOM 365 C4 DA B 18 2.758 3.123 6.094 1.00 17.27 C +ANISOU 365 C4 DA B 18 3790 1433 1338 -852 487 -311 C +ATOM 366 P DT B 19 2.139 9.494 5.833 1.00 28.61 P +ANISOU 366 P DT B 19 6047 1768 3055 -467 1080 -458 P +ATOM 367 OP1 DT B 19 1.411 10.678 5.285 1.00 31.85 O +ANISOU 367 OP1 DT B 19 6777 1865 3461 -190 1560 31 O +ATOM 368 OP2 DT B 19 3.343 9.660 6.690 1.00 31.82 O +ANISOU 368 OP2 DT B 19 6165 2477 3450 -1157 984 -1059 O +ATOM 369 O5' DT B 19 1.210 8.546 6.696 1.00 25.07 O +ANISOU 369 O5' DT B 19 5437 1570 2519 -624 1046 -217 O +ATOM 370 C5' DT B 19 0.019 8.045 6.087 1.00 24.03 C +ANISOU 370 C5' DT B 19 5370 1455 2305 -295 1036 -67 C +ATOM 371 C4' DT B 19 -0.595 7.082 7.102 1.00 21.44 C +ANISOU 371 C4' DT B 19 4805 1334 2006 24 769 -209 C +ATOM 372 O4' DT B 19 0.278 5.977 7.376 1.00 19.87 O +ANISOU 372 O4' DT B 19 4525 1200 1825 13 404 -183 O +ATOM 373 C3' DT B 19 -0.831 7.710 8.492 1.00 20.26 C +ANISOU 373 C3' DT B 19 4413 1374 1910 323 712 -264 C +ATOM 374 O3' DT B 19 -2.234 7.746 8.629 1.00 23.28 O +ANISOU 374 O3' DT B 19 4948 1920 1978 625 535 170 O +ATOM 375 C2' DT B 19 -0.145 6.815 9.532 1.00 19.94 C +ANISOU 375 C2' DT B 19 4309 1377 1892 440 421 -326 C +ATOM 376 C1' DT B 19 0.053 5.554 8.742 1.00 20.08 C +ANISOU 376 C1' DT B 19 4535 1285 1808 -72 338 -154 C +ATOM 377 N1 DT B 19 1.180 4.712 9.093 1.00 18.04 N +ANISOU 377 N1 DT B 19 4141 1157 1555 -221 292 -231 N +ATOM 378 C2 DT B 19 0.931 3.406 9.527 1.00 17.45 C +ANISOU 378 C2 DT B 19 3903 1233 1493 -116 130 -321 C +ATOM 379 O2 DT B 19 -0.186 2.945 9.682 1.00 18.24 O +ANISOU 379 O2 DT B 19 3897 1324 1708 -59 144 -215 O +ATOM 380 N3 DT B 19 2.045 2.666 9.802 1.00 16.99 N +ANISOU 380 N3 DT B 19 3674 1498 1284 -295 147 -444 N +ATOM 381 C4 DT B 19 3.356 3.084 9.657 1.00 17.82 C +ANISOU 381 C4 DT B 19 3730 1690 1351 -557 40 -447 C +ATOM 382 O4 DT B 19 4.282 2.326 9.883 1.00 17.67 O +ANISOU 382 O4 DT B 19 3558 1613 1542 -462 93 -456 O +ATOM 383 C5 DT B 19 3.536 4.465 9.249 1.00 19.34 C +ANISOU 383 C5 DT B 19 4008 1826 1516 -722 49 -527 C +ATOM 384 C7 DT B 19 4.895 5.006 9.094 1.00 20.06 C +ANISOU 384 C7 DT B 19 3924 2006 1692 -788 200 -419 C +ATOM 385 C6 DT B 19 2.452 5.204 8.996 1.00 19.13 C +ANISOU 385 C6 DT B 19 4296 1411 1560 -502 319 -357 C +ATOM 386 P DT B 20 -2.955 8.350 9.946 1.00 26.58 P +ANISOU 386 P DT B 20 5319 2378 2404 969 194 198 P +ATOM 387 OP1 DT B 20 -4.300 8.783 9.531 1.00 29.92 O +ANISOU 387 OP1 DT B 20 5536 3094 2739 1030 -88 728 O +ATOM 388 OP2 DT B 20 -2.042 9.358 10.614 1.00 30.50 O +ANISOU 388 OP2 DT B 20 6025 2733 2829 1232 320 -225 O +ATOM 389 O5' DT B 20 -3.117 7.096 10.891 1.00 24.93 O +ANISOU 389 O5' DT B 20 5200 2206 2066 1002 365 238 O +ATOM 390 C5' DT B 20 -3.914 5.998 10.425 1.00 23.98 C +ANISOU 390 C5' DT B 20 4577 2560 1974 937 196 124 C +ATOM 391 C4' DT B 20 -3.771 4.847 11.430 1.00 23.86 C +ANISOU 391 C4' DT B 20 4502 2532 2030 1176 -45 192 C +ATOM 392 O4' DT B 20 -2.411 4.412 11.466 1.00 22.96 O +ANISOU 392 O4' DT B 20 4461 2464 1800 946 -150 -120 O +ATOM 393 C3' DT B 20 -4.169 5.250 12.869 1.00 26.37 C +ANISOU 393 C3' DT B 20 5016 2757 2248 1120 311 397 C +ATOM 394 O3' DT B 20 -5.273 4.420 13.283 1.00 30.84 O +ANISOU 394 O3' DT B 20 5308 3608 2802 1337 611 1060 O +ATOM 395 C2' DT B 20 -2.868 5.059 13.643 1.00 24.97 C +ANISOU 395 C2' DT B 20 5055 2516 1918 846 557 -213 C +ATOM 396 C1' DT B 20 -2.168 4.003 12.825 1.00 22.11 C +ANISOU 396 C1' DT B 20 4568 2170 1664 737 154 -314 C +ATOM 397 N1 DT B 20 -0.739 3.926 12.934 1.00 20.10 N +ANISOU 397 N1 DT B 20 4299 1762 1576 707 66 -454 N +ATOM 398 C2 DT B 20 -0.170 2.727 13.274 1.00 19.74 C +ANISOU 398 C2 DT B 20 4187 1775 1539 335 -292 -574 C +ATOM 399 O2 DT B 20 -0.767 1.701 13.549 1.00 20.93 O +ANISOU 399 O2 DT B 20 4521 1718 1712 468 -8 -445 O +ATOM 400 N3 DT B 20 1.181 2.701 13.232 1.00 20.02 N +ANISOU 400 N3 DT B 20 4050 2001 1554 69 -529 -643 N +ATOM 401 C4 DT B 20 2.045 3.725 12.962 1.00 20.68 C +ANISOU 401 C4 DT B 20 4025 2157 1675 -107 -401 -808 C +ATOM 402 O4 DT B 20 3.240 3.570 12.956 1.00 21.30 O +ANISOU 402 O4 DT B 20 4324 1958 1811 -87 -405 -744 O +ATOM 403 C5 DT B 20 1.394 4.985 12.694 1.00 20.69 C +ANISOU 403 C5 DT B 20 4305 1884 1671 -131 -59 -686 C +ATOM 404 C7 DT B 20 2.204 6.214 12.376 1.00 23.48 C +ANISOU 404 C7 DT B 20 4862 2139 1919 -129 -149 -793 C +ATOM 405 C6 DT B 20 0.053 5.022 12.665 1.00 20.24 C +ANISOU 405 C6 DT B 20 4423 1743 1523 89 171 -502 C +ATOM 406 P DC B 21 -5.949 4.578 14.732 1.00 35.49 P +ANISOU 406 P DC B 21 6220 3891 3375 1393 1311 1203 P +ATOM 407 OP1 DC B 21 -7.384 4.302 14.572 1.00 37.13 O +ANISOU 407 OP1 DC B 21 6062 4560 3485 1534 22 1705 O +ATOM 408 OP2 DC B 21 -5.532 5.889 15.309 1.00 39.24 O +ANISOU 408 OP2 DC B 21 6978 4094 3836 1100 1999 1182 O +ATOM 409 O5' DC B 21 -5.265 3.426 15.561 1.00 28.45 O +ANISOU 409 O5' DC B 21 5274 2841 2693 1385 854 831 O +ATOM 410 C5' DC B 21 -5.339 2.072 15.148 1.00 24.40 C +ANISOU 410 C5' DC B 21 4335 2650 2286 383 -100 252 C +ATOM 411 C4' DC B 21 -4.440 1.357 16.102 1.00 23.50 C +ANISOU 411 C4' DC B 21 4107 2716 2107 -7 -518 192 C +ATOM 412 O4' DC B 21 -3.065 1.758 15.902 1.00 22.83 O +ANISOU 412 O4' DC B 21 4176 2612 1886 -120 -293 -95 O +ATOM 413 C3' DC B 21 -4.802 1.687 17.560 1.00 24.17 C +ANISOU 413 C3' DC B 21 4152 2907 2125 -150 -733 425 C +ATOM 414 O3' DC B 21 -5.326 0.513 18.175 1.00 27.84 O +ANISOU 414 O3' DC B 21 4388 3704 2485 -599 -1087 588 O +ATOM 415 C2' DC B 21 -3.488 2.103 18.172 1.00 22.23 C +ANISOU 415 C2' DC B 21 3957 2496 1995 -221 -550 174 C +ATOM 416 C1' DC B 21 -2.439 1.600 17.219 1.00 21.94 C +ANISOU 416 C1' DC B 21 4013 2488 1836 -138 -798 110 C +ATOM 417 N1 DC B 21 -1.145 2.351 17.045 1.00 21.02 N +ANISOU 417 N1 DC B 21 3931 2293 1762 -282 -559 -123 N +ATOM 418 C2 DC B 21 0.065 1.675 17.155 1.00 20.29 C +ANISOU 418 C2 DC B 21 3873 2122 1715 -294 -522 -286 C +ATOM 419 O2 DC B 21 0.113 0.468 17.481 1.00 20.52 O +ANISOU 419 O2 DC B 21 3805 1915 2077 -283 -721 -122 O +ATOM 420 N3 DC B 21 1.180 2.360 16.889 1.00 20.78 N +ANISOU 420 N3 DC B 21 4199 2129 1567 -211 -530 -563 N +ATOM 421 C4 DC B 21 1.124 3.634 16.506 1.00 20.69 C +ANISOU 421 C4 DC B 21 4172 2106 1585 -233 -576 -595 C +ATOM 422 N4 DC B 21 2.266 4.249 16.180 1.00 20.41 N +ANISOU 422 N4 DC B 21 4090 2059 1605 -8 -395 -723 N +ATOM 423 C5 DC B 21 -0.101 4.334 16.434 1.00 19.90 C +ANISOU 423 C5 DC B 21 4185 1918 1457 22 -559 -349 C +ATOM 424 C6 DC B 21 -1.220 3.646 16.667 1.00 20.13 C +ANISOU 424 C6 DC B 21 4032 2041 1577 170 -431 -78 C +ATOM 425 P DG B 22 -6.083 0.571 19.606 1.00 29.46 P +ANISOU 425 P DG B 22 4262 4047 2884 -458 -972 987 P +ATOM 426 OP1 DG B 22 -7.016 -0.597 19.657 1.00 32.92 O +ANISOU 426 OP1 DG B 22 5073 4313 3122 -876 -1260 1018 O +ATOM 427 OP2 DG B 22 -6.516 1.956 19.885 1.00 31.47 O +ANISOU 427 OP2 DG B 22 4483 4440 3034 -87 -1009 864 O +ATOM 428 O5' DG B 22 -4.868 0.380 20.664 1.00 26.77 O +ANISOU 428 O5' DG B 22 3425 3894 2854 -104 -926 897 O +ATOM 429 C5' DG B 22 -4.189 -0.844 20.702 1.00 23.89 C +ANISOU 429 C5' DG B 22 2775 3518 2783 30 -652 609 C +ATOM 430 C4' DG B 22 -2.990 -0.737 21.638 1.00 21.83 C +ANISOU 430 C4' DG B 22 3209 2708 2379 -97 -623 599 C +ATOM 431 O4' DG B 22 -1.994 0.092 20.981 1.00 20.91 O +ANISOU 431 O4' DG B 22 3477 2293 2176 -492 -389 376 O +ATOM 432 C3' DG B 22 -3.272 -0.061 22.956 1.00 24.00 C +ANISOU 432 C3' DG B 22 3639 3069 2411 125 -457 791 C +ATOM 433 O3' DG B 22 -2.534 -0.688 23.914 1.00 23.58 O +ANISOU 433 O3' DG B 22 3385 3215 2359 -313 -407 1171 O +ATOM 434 C2' DG B 22 -2.737 1.335 22.775 1.00 21.75 C +ANISOU 434 C2' DG B 22 3339 2698 2228 470 -392 534 C +ATOM 435 C1' DG B 22 -1.510 1.009 21.937 1.00 19.47 C +ANISOU 435 C1' DG B 22 3128 2168 2101 106 -443 222 C +ATOM 436 N9 DG B 22 -0.861 2.126 21.252 1.00 18.22 N +ANISOU 436 N9 DG B 22 3196 1938 1787 147 -410 45 N +ATOM 437 C8 DG B 22 -1.425 3.300 20.833 1.00 18.14 C +ANISOU 437 C8 DG B 22 3337 1750 1804 -10 -502 -32 C +ATOM 438 N7 DG B 22 -0.535 4.100 20.287 1.00 18.72 N +ANISOU 438 N7 DG B 22 3544 1993 1575 88 -600 -85 N +ATOM 439 C5 DG B 22 0.676 3.364 20.323 1.00 16.89 C +ANISOU 439 C5 DG B 22 3513 1469 1437 113 -416 -171 C +ATOM 440 C6 DG B 22 1.997 3.681 19.908 1.00 16.70 C +ANISOU 440 C6 DG B 22 3650 1310 1385 239 -417 -353 C +ATOM 441 O6 DG B 22 2.370 4.717 19.331 1.00 16.29 O +ANISOU 441 O6 DG B 22 3618 1198 1372 131 -412 -306 O +ATOM 442 N1 DG B 22 2.930 2.686 20.164 1.00 15.59 N +ANISOU 442 N1 DG B 22 3119 1420 1385 -81 -284 -247 N +ATOM 443 C2 DG B 22 2.606 1.511 20.797 1.00 15.99 C +ANISOU 443 C2 DG B 22 3363 1341 1372 -391 -397 -100 C +ATOM 444 N2 DG B 22 3.629 0.670 20.995 1.00 15.66 N +ANISOU 444 N2 DG B 22 2919 1627 1404 -183 -394 -99 N +ATOM 445 N3 DG B 22 1.375 1.196 21.183 1.00 17.48 N +ANISOU 445 N3 DG B 22 3676 1447 1517 -239 -454 139 N +ATOM 446 C4 DG B 22 0.483 2.166 20.945 1.00 17.35 C +ANISOU 446 C4 DG B 22 3527 1603 1461 -134 -458 -43 C +ATOM 447 P DC B 23 -3.071 -0.748 25.423 1.00 27.55 P +ANISOU 447 P DC B 23 3441 3999 3026 -452 -366 1109 P +ATOM 448 OP1 DC B 23 -4.075 -1.794 25.463 1.00 29.06 O +ANISOU 448 OP1 DC B 23 3684 3889 3467 -1040 -1036 1295 O +ATOM 449 OP2 DC B 23 -3.322 0.665 25.905 1.00 30.28 O +ANISOU 449 OP2 DC B 23 3883 4313 3310 -409 -277 1220 O +ATOM 450 O5' DC B 23 -1.798 -1.287 26.210 1.00 25.43 O +ANISOU 450 O5' DC B 23 3185 3646 2832 -268 -572 1100 O +ATOM 451 C5' DC B 23 -1.231 -2.549 25.770 1.00 22.15 C +ANISOU 451 C5' DC B 23 2983 2948 2486 -305 -758 732 C +ATOM 452 C4' DC B 23 0.280 -2.423 25.728 1.00 21.56 C +ANISOU 452 C4' DC B 23 3433 2570 2187 -439 -767 404 C +ATOM 453 O4' DC B 23 0.644 -1.509 24.669 1.00 21.00 O +ANISOU 453 O4' DC B 23 3686 2041 2253 -253 -491 87 O +ATOM 454 C3' DC B 23 0.980 -1.787 26.921 1.00 21.31 C +ANISOU 454 C3' DC B 23 3094 3020 1983 -377 -737 239 C +ATOM 455 O3' DC B 23 1.278 -2.773 27.868 1.00 22.27 O +ANISOU 455 O3' DC B 23 3859 2622 1982 -950 -898 477 O +ATOM 456 C2' DC B 23 2.283 -1.318 26.298 1.00 21.72 C +ANISOU 456 C2' DC B 23 3434 2856 1963 -376 -576 -175 C +ATOM 457 C1' DC B 23 1.827 -0.825 25.016 1.00 21.84 C +ANISOU 457 C1' DC B 23 3257 2660 2382 -211 -393 -60 C +ATOM 458 N1 DC B 23 1.610 0.593 24.863 1.00 18.61 N +ANISOU 458 N1 DC B 23 2807 2066 2199 172 -360 8 N +ATOM 459 C2 DC B 23 2.704 1.328 24.462 1.00 16.48 C +ANISOU 459 C2 DC B 23 2607 1682 1974 -132 -149 -308 C +ATOM 460 O2 DC B 23 3.817 0.767 24.439 1.00 17.51 O +ANISOU 460 O2 DC B 23 2752 1589 2313 -102 -300 -246 O +ATOM 461 N3 DC B 23 2.491 2.605 24.094 1.00 15.66 N +ANISOU 461 N3 DC B 23 2944 1454 1551 -39 -300 -239 N +ATOM 462 C4 DC B 23 1.286 3.115 24.202 1.00 16.74 C +ANISOU 462 C4 DC B 23 2917 1752 1690 -62 -282 -4 C +ATOM 463 N4 DC B 23 1.108 4.370 23.796 1.00 16.60 N +ANISOU 463 N4 DC B 23 2667 1899 1743 222 -146 -22 N +ATOM 464 C5 DC B 23 0.148 2.405 24.683 1.00 18.05 C +ANISOU 464 C5 DC B 23 3023 1981 1855 41 -107 131 C +ATOM 465 C6 DC B 23 0.382 1.142 24.997 1.00 17.47 C +ANISOU 465 C6 DC B 23 2618 2004 2016 256 -241 -169 C +ATOM 466 P DG B 24 1.652 -2.353 29.399 1.00 24.71 P +ANISOU 466 P DG B 24 4084 2881 2423 -857 -721 266 P +ATOM 467 OP1 DG B 24 1.563 -3.564 30.080 1.00 25.42 O +ANISOU 467 OP1 DG B 24 4500 2060 3097 -1021 -1232 625 O +ATOM 468 OP2 DG B 24 0.871 -1.093 29.792 1.00 26.83 O +ANISOU 468 OP2 DG B 24 4185 3500 2509 -884 -251 776 O +ATOM 469 O5' DG B 24 3.196 -1.914 29.336 1.00 20.82 O +ANISOU 469 O5' DG B 24 3180 2606 2123 -694 -439 -3 O +ATOM 470 C5' DG B 24 4.274 -2.803 28.945 1.00 19.09 C +ANISOU 470 C5' DG B 24 3461 1805 1989 -354 -684 -167 C +ATOM 471 C4' DG B 24 5.511 -1.925 28.738 1.00 16.93 C +ANISOU 471 C4' DG B 24 3188 1408 1838 78 -688 -84 C +ATOM 472 O4' DG B 24 5.265 -1.042 27.617 1.00 16.80 O +ANISOU 472 O4' DG B 24 3138 1317 1930 -14 -673 -12 O +ATOM 473 C3' DG B 24 5.874 -0.982 29.877 1.00 16.98 C +ANISOU 473 C3' DG B 24 3329 1286 1835 34 -751 -90 C +ATOM 474 O3' DG B 24 6.592 -1.699 30.855 1.00 17.73 O +ANISOU 474 O3' DG B 24 3420 1471 1844 66 -605 4 O +ATOM 475 C2' DG B 24 6.706 0.090 29.136 1.00 18.13 C +ANISOU 475 C2' DG B 24 3271 1666 1950 122 -947 28 C +ATOM 476 C1' DG B 24 5.914 0.216 27.872 1.00 16.75 C +ANISOU 476 C1' DG B 24 3263 1227 1873 -32 -564 -132 C +ATOM 477 N9 DG B 24 4.921 1.278 27.812 1.00 16.11 N +ANISOU 477 N9 DG B 24 3062 1385 1675 -156 -461 -65 N +ATOM 478 C8 DG B 24 3.624 1.209 28.193 1.00 16.37 C +ANISOU 478 C8 DG B 24 3007 1653 1561 -139 -495 -128 C +ATOM 479 N7 DG B 24 2.907 2.258 27.935 1.00 16.97 N +ANISOU 479 N7 DG B 24 3119 1824 1506 48 -322 -87 N +ATOM 480 C5 DG B 24 3.824 3.103 27.328 1.00 15.70 C +ANISOU 480 C5 DG B 24 2904 1629 1434 -26 -353 -173 C +ATOM 481 C6 DG B 24 3.676 4.399 26.767 1.00 16.19 C +ANISOU 481 C6 DG B 24 3240 1335 1576 80 -283 -210 C +ATOM 482 O6 DG B 24 2.658 5.105 26.736 1.00 17.74 O +ANISOU 482 O6 DG B 24 3264 1653 1824 428 -224 -60 O +ATOM 483 N1 DG B 24 4.863 4.917 26.249 1.00 16.15 N +ANISOU 483 N1 DG B 24 3288 1393 1455 332 -510 -68 N +ATOM 484 C2 DG B 24 6.064 4.250 26.234 1.00 14.70 C +ANISOU 484 C2 DG B 24 2822 1247 1516 78 -305 -119 C +ATOM 485 N2 DG B 24 7.112 4.892 25.705 1.00 15.19 N +ANISOU 485 N2 DG B 24 2845 1313 1614 127 -478 155 N +ATOM 486 N3 DG B 24 6.202 3.029 26.718 1.00 15.23 N +ANISOU 486 N3 DG B 24 2868 1510 1408 245 -417 -185 N +ATOM 487 C4 DG B 24 5.058 2.516 27.230 1.00 14.86 C +ANISOU 487 C4 DG B 24 2686 1479 1482 123 -361 -224 C +TER 488 DG B 24 +HETATM 490 O HOH A2001 5.394 10.946 26.754 1.00 20.78 O +ANISOU 490 O HOH A2001 3734 1894 2267 692 -128 -134 O +HETATM 491 O HOH A2002 -0.155 8.040 23.324 1.00 26.70 O +ANISOU 491 O HOH A2002 4096 3794 2254 1574 -190 107 O +HETATM 492 O HOH A2003 1.776 7.594 21.421 1.00 18.92 O +ANISOU 492 O HOH A2003 4134 1478 1576 236 -358 -123 O +HETATM 493 O HOH A2004 2.339 7.757 28.196 1.00 37.90 O +ANISOU 493 O HOH A2004 6525 4257 3620 -202 -420 -29 O +HETATM 494 O HOH A2005 2.783 10.119 27.117 1.00 29.32 O +ANISOU 494 O HOH A2005 5601 2547 2991 239 21 -667 O +HETATM 495 O HOH A2006 0.086 11.176 22.999 1.00 26.01 O +ANISOU 495 O HOH A2006 4954 2380 2550 -1289 284 -172 O +HETATM 496 O HOH A2007 0.899 11.593 25.195 1.00 27.70 O +ANISOU 496 O HOH A2007 4762 2635 3127 -486 284 -493 O +HETATM 497 O HOH A2008 1.791 12.643 28.398 1.00 38.72 O +ANISOU 497 O HOH A2008 7365 2252 5096 -330 2316 -344 O +HETATM 498 O HOH A2009 8.373 8.258 16.698 1.00 33.85 O +ANISOU 498 O HOH A2009 4815 4357 3688 993 339 139 O +HETATM 499 O HOH A2010 3.999 8.786 15.053 1.00 33.04 O +ANISOU 499 O HOH A2010 7091 2078 3385 -691 886 -548 O +HETATM 500 O HOH A2011 4.330 -7.326 10.301 1.00 45.49 O +ANISOU 500 O HOH A2011 5677 4248 7360 -886 1787 -1847 O +HETATM 501 O HOH A2012 -5.325 -2.911 15.710 1.00 36.05 O +ANISOU 501 O HOH A2012 5406 3365 4928 -863 1086 -1016 O +HETATM 502 O HOH A2013 -4.145 -6.538 17.189 1.00 35.95 O +ANISOU 502 O HOH A2013 8041 2853 2764 689 436 -428 O +HETATM 503 O HOH A2014 -4.219 1.064 10.970 1.00 28.21 O +ANISOU 503 O HOH A2014 3969 3608 3141 696 267 17 O +HETATM 504 O HOH A2015 -8.522 -2.396 12.645 1.00 40.98 O +ANISOU 504 O HOH A2015 5077 5032 5462 839 377 -1874 O +HETATM 505 O HOH A2016 -4.096 -8.984 16.035 1.00 25.08 O +ANISOU 505 O HOH A2016 4721 2782 2026 -506 443 -200 O +HETATM 506 O HOH A2017 -6.800 1.506 11.497 1.00 40.54 O +ANISOU 506 O HOH A2017 3840 6192 5372 1788 -617 -1966 O +HETATM 507 O HOH A2018 -6.925 -0.843 13.812 1.00 39.17 O +ANISOU 507 O HOH A2018 5217 4414 5252 448 -113 -1832 O +HETATM 508 O HOH A2019 -3.058 4.265 6.800 1.00 25.47 O +ANISOU 508 O HOH A2019 3761 2596 3321 612 847 234 O +HETATM 509 O HOH A2020 8.168 9.665 18.936 1.00 27.62 O +ANISOU 509 O HOH A2020 4050 2953 3491 808 1281 361 O +HETATM 510 O HOH A2021 3.997 8.926 19.941 1.00 19.84 O +ANISOU 510 O HOH A2021 3942 1864 1731 312 -217 -67 O +HETATM 511 O HOH A2022 -5.464 -2.949 3.105 1.00 27.76 O +ANISOU 511 O HOH A2022 4229 2305 4014 -136 559 203 O +HETATM 512 O HOH A2023 -4.044 -6.551 6.381 1.00 22.71 O +ANISOU 512 O HOH A2023 3983 2290 2355 1097 309 219 O +HETATM 513 O HOH A2024 0.825 -7.635 5.729 1.00 39.29 O +ANISOU 513 O HOH A2024 8164 2724 4041 -137 1781 776 O +HETATM 514 O HOH A2025 -3.422 8.268 4.392 1.00 34.87 O +ANISOU 514 O HOH A2025 5856 3674 3720 556 199 438 O +HETATM 515 O HOH A2026 1.835 9.349 0.951 1.00 38.13 O +ANISOU 515 O HOH A2026 6267 4610 3612 82 769 157 O +HETATM 516 O HOH A2027 2.887 5.365 -0.717 1.00 26.49 O +ANISOU 516 O HOH A2027 5865 1983 2217 -1085 761 77 O +HETATM 517 O HOH A2028 -2.003 -6.390 2.252 1.00 40.55 O +ANISOU 517 O HOH A2028 7757 2905 4744 571 -181 -432 O +HETATM 518 O HOH A2029 -7.170 -0.710 -3.755 1.00 45.97 O +ANISOU 518 O HOH A2029 7967 6236 3263 -1819 -86 757 O +HETATM 519 O HOH A2030 3.024 8.099 -1.066 1.00 34.56 O +ANISOU 519 O HOH A2030 6846 2052 4235 -921 327 284 O +HETATM 520 O HOH A2031 7.550 6.189 -2.647 1.00 42.39 O +ANISOU 520 O HOH A2031 5504 2886 7718 -536 1381 311 O +HETATM 521 O HOH A2032 9.635 9.108 -5.470 1.00 43.01 O +ANISOU 521 O HOH A2032 5863 4062 6415 -135 147 159 O +HETATM 522 O HOH A2033 6.628 5.351 -12.609 1.00 38.19 O +ANISOU 522 O HOH A2033 7690 3353 3466 1768 1577 732 O +HETATM 523 O HOH A2034 16.402 3.375 18.039 1.00 40.73 O +ANISOU 523 O HOH A2034 4750 4275 6450 401 1272 1439 O +HETATM 524 O HOH A2035 10.073 5.273 16.296 1.00 42.87 O +ANISOU 524 O HOH A2035 5619 6203 4466 -1916 440 1079 O +HETATM 525 O HOH A2036 6.004 6.901 16.163 1.00 33.52 O +ANISOU 525 O HOH A2036 6761 2353 3622 242 1405 802 O +HETATM 526 O HOH A2037 10.848 2.353 15.338 1.00 49.17 O +ANISOU 526 O HOH A2037 7412 7228 4043 235 -991 1074 O +HETATM 527 O HOH A2038 8.389 3.012 14.749 1.00 40.96 O +ANISOU 527 O HOH A2038 7370 5383 2811 -18 1386 483 O +HETATM 528 O HOH A2039 6.013 4.569 14.481 1.00 38.86 O +ANISOU 528 O HOH A2039 6547 3610 4608 172 2291 -137 O +HETATM 529 O HOH A2040 8.350 -5.343 21.594 1.00 34.67 O +ANISOU 529 O HOH A2040 6540 2347 4287 414 941 -12 O +HETATM 530 O HOH A2041 -0.034 -8.015 18.644 1.00 34.44 O +ANISOU 530 O HOH A2041 6682 4055 2349 443 304 1230 O +HETATM 531 O HOH A2042 7.592 -1.310 12.499 1.00 37.58 O +ANISOU 531 O HOH A2042 5798 4936 3546 -490 487 34 O +HETATM 532 O HOH A2043 7.368 1.344 12.284 1.00 40.52 O +ANISOU 532 O HOH A2043 5774 5258 4364 -462 -485 -659 O +HETATM 533 O HOH A2044 -0.288 -2.788 16.491 1.00 37.98 O +ANISOU 533 O HOH A2044 5575 6253 2601 -1718 514 -1555 O +HETATM 534 O HOH A2045 1.468 -4.717 18.584 1.00 36.75 O +ANISOU 534 O HOH A2045 6859 4667 2436 648 289 -195 O +HETATM 535 O HOH A2046 4.133 -10.345 13.978 1.00 33.85 O +ANISOU 535 O HOH A2046 4860 3044 4958 408 556 192 O +HETATM 536 O HOH A2047 1.901 -7.578 11.581 1.00 26.69 O +ANISOU 536 O HOH A2047 5820 1645 2675 114 233 -312 O +HETATM 537 O HOH A2048 -2.969 -2.268 14.838 1.00 28.77 O +ANISOU 537 O HOH A2048 5547 2592 2794 58 873 -254 O +HETATM 538 O HOH A2049 -6.020 -5.485 15.307 1.00 30.55 O +ANISOU 538 O HOH A2049 5590 3122 2896 -1160 947 -441 O +HETATM 539 O HOH A2050 5.052 -4.492 10.735 1.00 34.68 O +ANISOU 539 O HOH A2050 3565 4885 4725 -103 541 -1848 O +HETATM 540 O HOH A2051 6.183 -2.223 9.842 1.00 32.05 O +ANISOU 540 O HOH A2051 5299 3343 3535 520 292 160 O +HETATM 541 O HOH A2052 -2.547 -0.329 12.867 1.00 20.46 O +ANISOU 541 O HOH A2052 3609 2071 2092 -53 300 -237 O +HETATM 542 O HOH A2053 0.503 -11.628 17.411 1.00 27.71 O +ANISOU 542 O HOH A2053 5664 2178 2688 27 -456 100 O +HETATM 543 O HOH A2054 -8.009 -5.101 11.918 1.00 31.61 O +ANISOU 543 O HOH A2054 4738 3816 3458 -783 761 -285 O +HETATM 544 O HOH A2055 -5.723 -9.063 13.856 1.00 20.87 O +ANISOU 544 O HOH A2055 4069 2020 1841 -366 339 140 O +HETATM 545 O HOH A2056 -2.670 -6.549 8.745 1.00 20.44 O +ANISOU 545 O HOH A2056 3641 1527 2599 -516 324 -492 O +HETATM 546 O HOH A2057 -8.831 -0.273 10.779 1.00 41.81 O +ANISOU 546 O HOH A2057 4025 7225 4635 -307 123 -223 O +HETATM 547 O HOH A2058 -2.654 2.357 8.887 1.00 21.68 O +ANISOU 547 O HOH A2058 4922 1417 1899 299 551 -120 O +HETATM 548 O HOH A2059 4.169 -4.474 7.445 1.00 27.01 O +ANISOU 548 O HOH A2059 4009 2385 3869 243 1066 138 O +HETATM 549 O HOH A2060 -5.773 -4.793 5.428 1.00 28.34 O +ANISOU 549 O HOH A2060 4719 3427 2621 -764 161 -329 O +HETATM 550 O HOH A2061 -0.941 4.151 5.003 1.00 18.45 O +ANISOU 550 O HOH A2061 4093 1128 1788 -41 566 -124 O +HETATM 551 O HOH A2062 1.014 -5.431 4.547 1.00 27.05 O +ANISOU 551 O HOH A2062 6508 1705 2064 307 828 -12 O +HETATM 552 O HOH A2063 -5.212 5.823 6.855 1.00 39.40 O +ANISOU 552 O HOH A2063 5497 5135 4339 1932 -22 -1421 O +HETATM 553 O HOH A2064 -7.610 6.775 2.053 1.00 40.72 O +ANISOU 553 O HOH A2064 5641 4745 5084 1668 33 959 O +HETATM 554 O HOH A2065 -0.686 8.394 2.205 1.00 29.81 O +ANISOU 554 O HOH A2065 5963 1570 3795 483 -326 42 O +HETATM 555 O HOH A2066 1.787 4.364 1.566 1.00 17.67 O +ANISOU 555 O HOH A2066 3868 1035 1810 -133 722 -79 O +HETATM 556 O HOH A2067 -3.211 -3.842 1.618 1.00 20.40 O +ANISOU 556 O HOH A2067 3723 2116 1913 -752 -146 103 O +HETATM 557 O HOH A2068 -2.069 10.647 -1.648 1.00 36.11 O +ANISOU 557 O HOH A2068 7452 2636 3632 -84 1777 510 O +HETATM 558 O HOH A2069 2.549 3.442 -2.658 1.00 19.58 O +ANISOU 558 O HOH A2069 3882 1531 2026 -184 301 174 O +HETATM 559 O HOH A2070 -5.058 -0.366 -1.501 1.00 31.84 O +ANISOU 559 O HOH A2070 4246 5179 2671 -1192 -454 592 O +HETATM 560 O HOH A2071 -3.617 -2.489 -4.354 1.00 36.45 O +ANISOU 560 O HOH A2071 4694 5109 4046 -931 582 -32 O +HETATM 561 O HOH A2072 -3.906 -3.065 -0.979 1.00 31.24 O +ANISOU 561 O HOH A2072 4938 3838 3095 -1272 -895 977 O +HETATM 562 O HOH A2073 1.474 9.494 -2.761 1.00 42.28 O +ANISOU 562 O HOH A2073 7490 3156 5419 836 371 -185 O +HETATM 563 O HOH A2074 -1.643 5.269 -8.733 1.00 45.27 O +ANISOU 563 O HOH A2074 6515 4770 5917 1279 970 2442 O +HETATM 564 O HOH A2075 -3.665 2.087 -6.471 1.00 27.60 O +ANISOU 564 O HOH A2075 3535 3383 3570 1020 -746 51 O +HETATM 565 O HOH A2076 10.719 5.816 -9.134 1.00 38.95 O +ANISOU 565 O HOH A2076 5418 3854 5529 -827 475 -664 O +HETATM 566 O HOH A2077 9.409 6.724 -4.595 1.00 42.74 O +ANISOU 566 O HOH A2077 6922 5014 4305 -690 -1393 -973 O +HETATM 567 O HOH A2078 8.525 3.530 -13.459 1.00 32.87 O +ANISOU 567 O HOH A2078 7468 2623 2398 589 821 563 O +HETATM 568 O HOH A2079 0.236 4.304 -10.349 1.00 37.77 O +ANISOU 568 O HOH A2079 4102 5028 5220 1975 64 690 O +HETATM 569 O HOH A2080 -0.186 9.011 19.851 1.00 20.09 O +ANISOU 569 O HOH A2080 4052 1879 1702 277 -612 73 O +HETATM 570 O HOH A2081 1.865 10.602 21.055 1.00 17.82 O +ANISOU 570 O HOH A2081 3777 1326 1667 284 -534 -83 O +HETATM 571 O HOH A2082 2.013 10.096 18.111 1.00 20.38 O +ANISOU 571 O HOH A2082 4542 1409 1793 123 -295 44 O +HETATM 572 O HOH B2001 -4.371 4.415 23.268 1.00 35.08 O +ANISOU 572 O HOH B2001 4791 4225 4314 889 -61 -155 O +HETATM 573 O HOH B2002 5.057 9.544 12.722 1.00 37.71 O +ANISOU 573 O HOH B2002 6546 4599 3183 -587 -608 -19 O +HETATM 574 O HOH B2003 -2.455 -7.304 -12.272 1.00 41.97 O +ANISOU 574 O HOH B2003 6478 4595 4872 -878 350 1988 O +HETATM 575 O HOH B2004 0.127 -12.791 -8.605 1.00 44.61 O +ANISOU 575 O HOH B2004 6618 2611 7719 -589 1041 1351 O +HETATM 576 O HOH B2005 -3.030 -1.994 -10.939 1.00 39.21 O +ANISOU 576 O HOH B2005 6315 4880 3702 1237 767 -517 O +HETATM 577 O HOH B2006 -5.259 -1.271 -8.643 1.00 35.97 O +ANISOU 577 O HOH B2006 3153 5796 4719 544 507 -367 O +HETATM 578 O HOH B2007 -0.787 -9.126 -3.128 1.00 47.02 O +ANISOU 578 O HOH B2007 6447 3727 7693 -393 2122 1122 O +HETATM 579 O HOH B2008 -3.158 -5.270 -4.031 1.00 36.44 O +ANISOU 579 O HOH B2008 3751 4540 5555 554 602 140 O +HETATM 580 O HOH B2009 2.643 -13.513 -5.513 1.00 42.11 O +ANISOU 580 O HOH B2009 5560 3054 7384 -114 -1281 263 O +HETATM 581 O HOH B2010 4.135 -8.506 -0.006 1.00 36.57 O +ANISOU 581 O HOH B2010 7359 2572 3965 281 2193 426 O +HETATM 582 O HOH B2011 -1.205 -6.878 -0.441 1.00 38.13 O +ANISOU 582 O HOH B2011 5515 2546 6427 -177 2273 1004 O +HETATM 583 O HOH B2012 4.117 -5.724 2.366 1.00 44.85 O +ANISOU 583 O HOH B2012 5581 4560 6901 241 610 3042 O +HETATM 584 O HOH B2013 1.511 -5.305 1.971 1.00 28.35 O +ANISOU 584 O HOH B2013 6306 1986 2478 -54 842 497 O +HETATM 585 O HOH B2014 12.631 -5.196 -2.469 1.00 37.67 O +ANISOU 585 O HOH B2014 4405 6971 2936 1026 221 481 O +HETATM 586 O HOH B2015 11.728 4.898 1.502 1.00 37.68 O +ANISOU 586 O HOH B2015 5221 4963 4132 -1116 -175 -485 O +HETATM 587 O HOH B2016 13.298 2.454 3.594 1.00 45.81 O +ANISOU 587 O HOH B2016 4833 7278 5294 -408 -1348 885 O +HETATM 588 O HOH B2017 9.612 1.987 5.135 1.00 38.14 O +ANISOU 588 O HOH B2017 4752 6530 3209 -1774 500 -656 O +HETATM 589 O HOH B2018 5.510 4.556 -1.937 1.00 29.18 O +ANISOU 589 O HOH B2018 4637 2511 3940 -355 277 -666 O +HETATM 590 O HOH B2019 7.085 -2.268 4.863 1.00 31.81 O +ANISOU 590 O HOH B2019 4742 3955 3389 150 -91 978 O +HETATM 591 O HOH B2020 5.039 -4.127 4.817 1.00 38.11 O +ANISOU 591 O HOH B2020 5693 3232 5554 897 1823 1619 O +HETATM 592 O HOH B2021 5.584 8.734 -1.196 1.00 46.17 O +ANISOU 592 O HOH B2021 6043 4897 6604 -2132 2176 -1086 O +HETATM 593 O HOH B2022 7.221 6.079 6.192 1.00 33.67 O +ANISOU 593 O HOH B2022 4636 3768 4389 -1609 -501 76 O +HETATM 594 O HOH B2023 0.135 5.957 3.197 1.00 21.27 O +ANISOU 594 O HOH B2023 4620 1256 2206 17 976 72 O +HETATM 595 O HOH B2024 7.464 1.605 6.748 1.00 29.86 O +ANISOU 595 O HOH B2024 4073 3669 3604 -610 -228 -309 O +HETATM 596 O HOH B2025 6.709 -0.788 7.457 1.00 29.76 O +ANISOU 596 O HOH B2025 4055 4142 3112 -57 692 905 O +HETATM 597 O HOH B2026 -0.972 11.286 6.883 1.00 37.44 O +ANISOU 597 O HOH B2026 8357 2494 3375 1159 618 469 O +HETATM 598 O HOH B2027 3.318 8.433 9.240 1.00 32.74 O +ANISOU 598 O HOH B2027 5663 1968 4807 -762 -857 -759 O +HETATM 599 O HOH B2028 7.026 2.280 9.868 1.00 35.41 O +ANISOU 599 O HOH B2028 4233 4712 4508 -1237 215 1085 O +HETATM 600 O HOH B2029 -0.536 8.342 12.679 1.00 31.14 O +ANISOU 600 O HOH B2029 6264 2732 2834 1475 -228 -504 O +HETATM 601 O HOH B2030 -0.744 11.546 9.385 1.00 48.97 O +ANISOU 601 O HOH B2030 6786 6334 5487 588 -280 -2037 O +HETATM 602 O HOH B2031 -2.710 11.423 12.514 1.00 41.08 O +ANISOU 602 O HOH B2031 7429 2424 5754 330 1792 -472 O +HETATM 603 O HOH B2032 1.289 9.783 10.843 1.00 36.58 O +ANISOU 603 O HOH B2032 7441 2762 3695 -85 1493 -637 O +HETATM 604 O HOH B2033 -8.103 2.958 13.173 1.00 44.61 O +ANISOU 604 O HOH B2033 6543 6199 4208 1084 2070 -756 O +HETATM 605 O HOH B2034 -8.122 6.215 10.720 1.00 43.97 O +ANISOU 605 O HOH B2034 4780 6096 5832 1498 131 -172 O +HETATM 606 O HOH B2035 -2.379 6.673 16.796 1.00 31.40 O +ANISOU 606 O HOH B2035 5759 3241 2930 898 -1387 -327 O +HETATM 607 O HOH B2036 -1.205 -1.540 18.680 1.00 34.17 O +ANISOU 607 O HOH B2036 4926 4198 3858 -659 845 -491 O +HETATM 608 O HOH B2037 1.953 7.144 15.846 1.00 20.51 O +ANISOU 608 O HOH B2037 4545 1801 1446 -30 -139 -436 O +HETATM 609 O HOH B2038 -4.878 3.838 20.750 1.00 39.09 O +ANISOU 609 O HOH B2038 4766 4589 5497 1440 54 557 O +HETATM 610 O HOH B2039 0.830 -1.597 21.349 1.00 36.98 O +ANISOU 610 O HOH B2039 4037 2381 7633 91 -264 1434 O +HETATM 611 O HOH B2040 -1.484 6.586 19.424 1.00 21.79 O +ANISOU 611 O HOH B2040 3880 2046 2353 263 -790 -147 O +HETATM 612 O HOH B2041 1.858 7.246 18.558 1.00 19.63 O +ANISOU 612 O HOH B2041 4330 1600 1527 217 -447 -149 O +HETATM 613 O HOH B2042 -7.640 -1.276 22.341 1.00 39.36 O +ANISOU 613 O HOH B2042 4333 5597 5025 -52 246 -106 O +HETATM 614 O HOH B2043 -5.861 -2.869 23.322 1.00 46.02 O +ANISOU 614 O HOH B2043 6533 5211 5740 -304 981 1750 O +HETATM 615 O HOH B2044 -2.005 2.278 27.622 1.00 29.31 O +ANISOU 615 O HOH B2044 4196 3370 3571 643 -89 -29 O +HETATM 616 O HOH B2045 -1.766 5.312 23.949 1.00 26.67 O +ANISOU 616 O HOH B2045 3730 3317 3086 721 -21 -192 O +HETATM 617 O HOH B2046 2.580 -5.639 31.650 1.00 45.17 O +ANISOU 617 O HOH B2046 6277 5736 5148 -233 -2394 -468 O +HETATM 618 O HOH B2047 -0.662 -0.872 31.954 1.00 39.88 O +ANISOU 618 O HOH B2047 5000 4864 5288 -269 -1024 -425 O +HETATM 619 O HOH B2048 0.397 1.705 28.817 1.00 26.58 O +ANISOU 619 O HOH B2048 3758 3394 2946 -188 -24 -167 O +HETATM 620 O HOH B2049 0.366 5.147 27.764 1.00 40.23 O +ANISOU 620 O HOH B2049 4678 6874 3734 1754 1246 988 O +END diff --git a/openmmtools/data/dna_dodecamer_explicit/README.md b/openmmtools/data/dna_dodecamer_explicit/README.md new file mode 100644 index 000000000..beddb456b --- /dev/null +++ b/openmmtools/data/dna_dodecamer_explicit/README.md @@ -0,0 +1,17 @@ +# Drew-Dickenson B-DNA Dodecamer +## Preparation +* Download PDB structure with accession code 4C64 +* Removed Mg ion to create file 4c64_no_mg.pdb +* Ran tleap on the crystal structure with the input file leap.in. + * This created prmtop and inpcrd +* Briefly minimized and thermalized the structure with openmm using minimize.py +* * This created `minimized_dna_dodecamer.pdb`. + +### Notes +* Crystal structure was resolved to a 1.3 Angs. level of resolution +* Reference of crystal structure: Chem.Commun.(Camb.), 50, page 1794, 2014. +* Crystallographic water molecules were retained. +* Solvated using the TIP3P water model in a cuboidal box with at least a 10 Angstrom +clearance between the edge of the box and the DNA. +* The DNA is parametrized with the AMBER OL15 DNA forcefield +* Neutralizing counter-ions were not added, such that the system a charge of -22e. diff --git a/openmmtools/data/dna_dodecamer_explicit/inpcrd b/openmmtools/data/dna_dodecamer_explicit/inpcrd new file mode 100644 index 000000000..cd5971404 --- /dev/null +++ b/openmmtools/data/dna_dodecamer_explicit/inpcrd @@ -0,0 +1,6826 @@ +default_name + 13646 + 28.6023262 41.1764447 48.9070462 29.0259272 40.3164308 48.9574189 + 28.2689272 39.2144308 49.3284189 27.4843954 39.0942155 48.5813188 + 27.8167882 39.3433829 50.3118021 29.1329272 37.9854308 49.3394189 + 29.9642327 38.1798061 50.0170987 28.4579272 36.8704308 49.9134189 + 28.3549272 35.7944308 48.9914189 29.0833734 34.9967868 49.1371274 + 27.0669272 35.1424308 49.2644189 25.8879272 35.7064308 48.9144189 + 25.8913066 36.6488373 48.3869176 24.7329272 35.1374308 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6.6416040 4.2305050 15.4069280 7.6578790 + 6.3203170 15.7948990 7.9936760 6.6080980 15.5403290 7.1169770 + 6.8326390 15.2426350 8.5842330 6.3875530 16.7165090 15.3604960 + 7.3142840 16.4809360 15.4040920 6.3725960 17.5437090 14.8790990 + 14.6220590 16.2590660 2.3579210 14.7972780 15.5728400 1.7140130 + 13.9242160 16.7837710 1.9655880 12.9553090 15.9434950 15.1846000 + 13.7478410 15.4484180 14.9771960 13.2486240 16.6225090 15.7921610 + 50.1722050 52.8743940 69.4037960 90.0000000 90.0000000 90.0000000 diff --git a/openmmtools/data/dna_dodecamer_explicit/leap.in b/openmmtools/data/dna_dodecamer_explicit/leap.in new file mode 100644 index 000000000..7354395a3 --- /dev/null +++ b/openmmtools/data/dna_dodecamer_explicit/leap.in @@ -0,0 +1,6 @@ +source leaprc.water.tip3p +source leaprc.DNA.OL15 +dna = loadpdb 4c64_no_mg.pdb +solvateBox dna TIP3PBOX 9 +saveAmberParm dna prmtop inpcrd +quit \ No newline at end of file diff --git a/openmmtools/data/dna_dodecamer_explicit/minimize.py b/openmmtools/data/dna_dodecamer_explicit/minimize.py new file mode 100644 index 000000000..53d800aac --- /dev/null +++ b/openmmtools/data/dna_dodecamer_explicit/minimize.py @@ -0,0 +1,44 @@ +""" +Script to minimize and coarsely thermalize the Drew-Dickinson B-DNA dodecamer. +""" + +from simtk import openmm, unit +from simtk.openmm import app + +# Thermodynamic and simulation control parameters +temperature = 300.0 * unit.kelvin +collision_rate = 90.0 / unit.picoseconds +pressure = 1.0 * unit.atmospheres +timestep = 2.0 * unit.femtoseconds +equil_steps = 1500 + +# Load AMBER files +prmtop = app.AmberPrmtopFile('prmtop') +inpcrd = app.AmberInpcrdFile('inpcrd') + +# Initialize system, including a barostat +system = prmtop.createSystem(nonbondedMethod=app.CutoffPeriodic, nonbondedCutoff=1.0*unit.nanometer, constraints=app.HBonds) +system.addForce(openmm.MonteCarloBarostat(pressure, temperature)) +box_vectors = inpcrd.getBoxVectors(asNumpy=True) +system.setDefaultPeriodicBoxVectors(box_vectors[0], box_vectors[1], box_vectors[2]) + +# Create the integrator and context +integrator = openmm.LangevinIntegrator(temperature, collision_rate, timestep) +context = openmm.Context(system, integrator) +context.setPositions(inpcrd.positions) + +# Minimize the system +openmm.LocalEnergyMinimizer.minimize(context) + +# Briefly thermalize. +integrator.step(equil_steps) + +# Minimize the system again to make it easier to run as is +openmm.LocalEnergyMinimizer.minimize(context) + +# Record the positions +positions = context.getState(getPositions=True, enforcePeriodicBox=True).getPositions(asNumpy=True) +pdbfile = open('minimized_dna_dodecamer.pdb', 'w') +app.PDBFile.writeHeader(prmtop.topology, file=pdbfile) +app.PDBFile.writeModel(prmtop.topology, positions, file=pdbfile, modelIndex=0) +pdbfile.close() \ No newline at end of file diff --git a/openmmtools/data/dna_dodecamer_explicit/minimized_dna_dodecamer.pdb b/openmmtools/data/dna_dodecamer_explicit/minimized_dna_dodecamer.pdb new file mode 100644 index 000000000..3dc749a57 --- /dev/null +++ b/openmmtools/data/dna_dodecamer_explicit/minimized_dna_dodecamer.pdb @@ -0,0 +1,13651 @@ +REMARK 1 CREATED WITH OPENMM 7.2, 2017-06-16 +CRYST1 50.172 52.874 69.404 90.00 90.00 90.00 P 1 1 +MODEL 0 +HETATM 1 HO5' DC5 A 1 31.157 41.401 49.210 1.00 0.00 H +HETATM 2 O5' DC5 A 1 31.424 40.673 49.775 1.00 0.00 O +HETATM 3 C5' DC5 A 1 30.277 39.905 50.127 1.00 0.00 C +HETATM 4 H5' DC5 A 1 29.461 40.119 49.436 1.00 0.00 H +HETATM 5 H5'' DC5 A 1 29.956 40.165 51.135 1.00 0.00 H +HETATM 6 C4' DC5 A 1 30.591 38.404 50.073 1.00 0.00 C +HETATM 7 H4' DC5 A 1 31.442 38.199 50.722 1.00 0.00 H +HETATM 8 O4' DC5 A 1 29.466 37.645 50.511 1.00 0.00 O +HETATM 9 C1' DC5 A 1 29.412 36.504 49.677 1.00 0.00 C +HETATM 10 H1' DC5 A 1 30.237 35.845 49.947 1.00 0.00 H +HETATM 11 N1 DC5 A 1 28.123 35.771 49.838 1.00 0.00 N +HETATM 12 C6 DC5 A 1 26.927 36.272 49.385 1.00 0.00 C +HETATM 13 H6 DC5 A 1 26.903 37.196 48.827 1.00 0.00 H +HETATM 14 C5 DC5 A 1 25.772 35.613 49.662 1.00 0.00 C +HETATM 15 H5 DC5 A 1 24.829 36.013 49.320 1.00 0.00 H +HETATM 16 C4 DC5 A 1 25.861 34.411 50.412 1.00 0.00 C +HETATM 17 N4 DC5 A 1 24.779 33.771 50.756 1.00 0.00 N +HETATM 18 H41 DC5 A 1 24.902 32.886 51.227 1.00 0.00 H +HETATM 19 H42 DC5 A 1 23.941 33.965 50.227 1.00 0.00 H +HETATM 20 N3 DC5 A 1 26.996 33.890 50.817 1.00 0.00 N +HETATM 21 C2 DC5 A 1 28.144 34.533 50.494 1.00 0.00 C +HETATM 22 O2 DC5 A 1 29.205 33.981 50.787 1.00 0.00 O +HETATM 23 C3' DC5 A 1 30.930 37.929 48.646 1.00 0.00 C +HETATM 24 H3' DC5 A 1 31.036 38.768 47.957 1.00 0.00 H +HETATM 25 C2' DC5 A 1 29.726 37.058 48.292 1.00 0.00 C +HETATM 26 H2' DC5 A 1 28.914 37.676 47.908 1.00 0.00 H +HETATM 27 H2'' DC5 A 1 29.983 36.267 47.588 1.00 0.00 H +HETATM 28 O3' DC5 A 1 32.114 37.145 48.692 1.00 0.00 O +ATOM 29 P DG A 2 32.969 36.806 47.392 1.00 0.00 P +ATOM 30 OP1 DG A 2 34.328 37.362 47.585 1.00 0.00 O +ATOM 31 OP2 DG A 2 32.212 37.212 46.188 1.00 0.00 O +ATOM 32 O5' DG A 2 33.044 35.217 47.388 1.00 0.00 O +ATOM 33 C5' DG A 2 33.974 34.516 48.202 1.00 0.00 C +ATOM 34 H5' DG A 2 33.740 34.677 49.254 1.00 0.00 H +ATOM 35 H5'' DG A 2 34.977 34.899 48.014 1.00 0.00 H +ATOM 36 C4' DG A 2 33.982 33.008 47.903 1.00 0.00 C +ATOM 37 H4' DG A 2 34.825 32.560 48.430 1.00 0.00 H +ATOM 38 O4' DG A 2 32.780 32.402 48.362 1.00 0.00 O +ATOM 39 C1' DG A 2 32.094 31.819 47.267 1.00 0.00 C +ATOM 40 H1' DG A 2 32.245 30.740 47.282 1.00 0.00 H +ATOM 41 N9 DG A 2 30.655 32.127 47.421 1.00 0.00 N +ATOM 42 C8 DG A 2 30.007 33.311 47.169 1.00 0.00 C +ATOM 43 H8 DG A 2 30.533 34.178 46.797 1.00 0.00 H +ATOM 44 N7 DG A 2 28.730 33.302 47.443 1.00 0.00 N +ATOM 45 C5 DG A 2 28.516 32.000 47.921 1.00 0.00 C +ATOM 46 C6 DG A 2 27.329 31.344 48.401 1.00 0.00 C +ATOM 47 O6 DG A 2 26.184 31.782 48.502 1.00 0.00 O +ATOM 48 N1 DG A 2 27.536 30.045 48.804 1.00 0.00 N +ATOM 49 H1 DG A 2 26.743 29.535 49.165 1.00 0.00 H +ATOM 50 C2 DG A 2 28.733 29.422 48.750 1.00 0.00 C +ATOM 51 N2 DG A 2 28.763 28.187 49.165 1.00 0.00 N +ATOM 52 H21 DG A 2 27.922 27.741 49.501 1.00 0.00 H +ATOM 53 H22 DG A 2 29.611 27.657 49.025 1.00 0.00 H +ATOM 54 N3 DG A 2 29.865 29.974 48.308 1.00 0.00 N +ATOM 55 C4 DG A 2 29.690 31.275 47.910 1.00 0.00 C +ATOM 56 C3' DG A 2 34.136 32.716 46.407 1.00 0.00 C +ATOM 57 H3' DG A 2 34.496 33.603 45.885 1.00 0.00 H +ATOM 58 C2' DG A 2 32.708 32.385 45.983 1.00 0.00 C +ATOM 59 H2' DG A 2 32.218 33.304 45.664 1.00 0.00 H +ATOM 60 H2'' DG A 2 32.670 31.656 45.174 1.00 0.00 H +ATOM 61 O3' DG A 2 35.046 31.642 46.224 1.00 0.00 O +ATOM 62 P DC A 3 35.468 31.105 44.779 1.00 0.00 P +ATOM 63 OP1 DC A 3 36.871 30.659 44.883 1.00 0.00 O +ATOM 64 OP2 DC A 3 35.094 32.095 43.751 1.00 0.00 O +ATOM 65 O5' DC A 3 34.523 29.838 44.601 1.00 0.00 O +ATOM 66 C5' DC A 3 34.728 28.651 45.358 1.00 0.00 C +ATOM 67 H5' DC A 3 34.831 28.897 46.415 1.00 0.00 H +ATOM 68 H5'' DC A 3 35.641 28.158 45.023 1.00 0.00 H +ATOM 69 C4' DC A 3 33.553 27.681 45.197 1.00 0.00 C +ATOM 70 H4' DC A 3 33.790 26.745 45.702 1.00 0.00 H +ATOM 71 O4' DC A 3 32.366 28.230 45.758 1.00 0.00 O +ATOM 72 C1' DC A 3 31.246 27.734 45.043 1.00 0.00 C +ATOM 73 H1' DC A 3 30.802 26.903 45.591 1.00 0.00 H +ATOM 74 N1 DC A 3 30.235 28.822 44.889 1.00 0.00 N +ATOM 75 C6 DC A 3 30.504 29.952 44.161 1.00 0.00 C +ATOM 76 H6 DC A 3 31.479 30.071 43.713 1.00 0.00 H +ATOM 77 C5 DC A 3 29.556 30.910 44.014 1.00 0.00 C +ATOM 78 H5 DC A 3 29.772 31.799 43.440 1.00 0.00 H +ATOM 79 C4 DC A 3 28.298 30.689 44.630 1.00 0.00 C +ATOM 80 N4 DC A 3 27.340 31.559 44.516 1.00 0.00 N +ATOM 81 H41 DC A 3 26.442 31.326 44.916 1.00 0.00 H +ATOM 82 H42 DC A 3 27.460 32.335 43.880 1.00 0.00 H +ATOM 83 N3 DC A 3 28.013 29.611 45.324 1.00 0.00 N +ATOM 84 C2 DC A 3 28.959 28.650 45.435 1.00 0.00 C +ATOM 85 O2 DC A 3 28.649 27.617 46.018 1.00 0.00 O +ATOM 86 C3' DC A 3 33.269 27.372 43.727 1.00 0.00 C +ATOM 87 H3' DC A 3 33.534 28.224 43.102 1.00 0.00 H +ATOM 88 C2' DC A 3 31.758 27.185 43.709 1.00 0.00 C +ATOM 89 H2' DC A 3 31.343 27.727 42.860 1.00 0.00 H +ATOM 90 H2'' DC A 3 31.500 26.128 43.644 1.00 0.00 H +ATOM 91 O3' DC A 3 33.981 26.221 43.303 1.00 0.00 O +ATOM 92 P DG A 4 33.863 25.644 41.819 1.00 0.00 P +ATOM 93 OP1 DG A 4 35.134 24.962 41.506 1.00 0.00 O +ATOM 94 OP2 DG A 4 33.417 26.731 40.926 1.00 0.00 O +ATOM 95 O5' DG A 4 32.700 24.549 41.881 1.00 0.00 O +ATOM 96 C5' DG A 4 32.757 23.476 42.817 1.00 0.00 C +ATOM 97 H5' DG A 4 33.057 23.866 43.790 1.00 0.00 H +ATOM 98 H5'' DG A 4 33.508 22.752 42.501 1.00 0.00 H +ATOM 99 C4' DG A 4 31.414 22.753 43.008 1.00 0.00 C +ATOM 100 H4' DG A 4 31.545 22.005 43.790 1.00 0.00 H +ATOM 101 O4' DG A 4 30.413 23.682 43.412 1.00 0.00 O +ATOM 102 C1' DG A 4 29.409 23.774 42.410 1.00 0.00 C +ATOM 103 H1' DG A 4 28.534 23.210 42.734 1.00 0.00 H +ATOM 104 N9 DG A 4 29.013 25.187 42.196 1.00 0.00 N +ATOM 105 C8 DG A 4 29.663 26.170 41.490 1.00 0.00 C +ATOM 106 H8 DG A 4 30.618 26.006 41.012 1.00 0.00 H +ATOM 107 N7 DG A 4 29.053 27.326 41.489 1.00 0.00 N +ATOM 108 C5 DG A 4 27.887 27.084 42.228 1.00 0.00 C +ATOM 109 C6 DG A 4 26.779 27.936 42.578 1.00 0.00 C +ATOM 110 O6 DG A 4 26.607 29.132 42.343 1.00 0.00 O +ATOM 111 N1 DG A 4 25.778 27.283 43.261 1.00 0.00 N +ATOM 112 H1 DG A 4 24.918 27.794 43.399 1.00 0.00 H +ATOM 113 C2 DG A 4 25.836 25.977 43.609 1.00 0.00 C +ATOM 114 N2 DG A 4 24.791 25.468 44.192 1.00 0.00 N +ATOM 115 H21 DG A 4 23.959 26.026 44.317 1.00 0.00 H +ATOM 116 H22 DG A 4 24.847 24.494 44.456 1.00 0.00 H +ATOM 117 N3 DG A 4 26.844 25.157 43.336 1.00 0.00 N +ATOM 118 C4 DG A 4 27.847 25.768 42.640 1.00 0.00 C +ATOM 119 C3' DG A 4 30.909 22.057 41.738 1.00 0.00 C +ATOM 120 H3' DG A 4 31.729 21.842 41.052 1.00 0.00 H +ATOM 121 C2' DG A 4 29.977 23.116 41.155 1.00 0.00 C +ATOM 122 H2' DG A 4 30.559 23.820 40.559 1.00 0.00 H +ATOM 123 H2'' DG A 4 29.186 22.696 40.535 1.00 0.00 H +ATOM 124 O3' DG A 4 30.250 20.850 42.109 1.00 0.00 O +ATOM 125 P DA A 5 29.467 19.925 41.063 1.00 0.00 P +ATOM 126 OP1 DA A 5 29.718 18.522 41.464 1.00 0.00 O +ATOM 127 OP2 DA A 5 29.825 20.350 39.695 1.00 0.00 O +ATOM 128 O5' DA A 5 27.933 20.281 41.351 1.00 0.00 O +ATOM 129 C5' DA A 5 27.326 19.949 42.597 1.00 0.00 C +ATOM 130 H5' DA A 5 27.769 20.558 43.384 1.00 0.00 H +ATOM 131 H5'' DA A 5 27.537 18.904 42.824 1.00 0.00 H +ATOM 132 C4' DA A 5 25.798 20.128 42.657 1.00 0.00 C +ATOM 133 H4' DA A 5 25.480 19.805 43.648 1.00 0.00 H +ATOM 134 O4' DA A 5 25.433 21.489 42.485 1.00 0.00 O +ATOM 135 C1' DA A 5 24.798 21.650 41.226 1.00 0.00 C +ATOM 136 H1' DA A 5 23.732 21.813 41.385 1.00 0.00 H +ATOM 137 N9 DA A 5 25.376 22.840 40.573 1.00 0.00 N +ATOM 138 C8 DA A 5 26.555 22.962 39.877 1.00 0.00 C +ATOM 139 H8 DA A 5 27.207 22.123 39.685 1.00 0.00 H +ATOM 140 N7 DA A 5 26.838 24.186 39.511 1.00 0.00 N +ATOM 141 C5 DA A 5 25.725 24.913 39.969 1.00 0.00 C +ATOM 142 C6 DA A 5 25.323 26.269 39.925 1.00 0.00 C +ATOM 143 N6 DA A 5 26.012 27.258 39.392 1.00 0.00 N +ATOM 144 H61 DA A 5 25.651 28.199 39.448 1.00 0.00 H +ATOM 145 H62 DA A 5 26.899 27.077 38.945 1.00 0.00 H +ATOM 146 N1 DA A 5 24.159 26.658 40.441 1.00 0.00 N +ATOM 147 C2 DA A 5 23.381 25.745 41.000 1.00 0.00 C +ATOM 148 H2 DA A 5 22.439 26.100 41.393 1.00 0.00 H +ATOM 149 N3 DA A 5 23.619 24.446 41.143 1.00 0.00 N +ATOM 150 C4 DA A 5 24.823 24.096 40.599 1.00 0.00 C +ATOM 151 C3' DA A 5 25.012 19.338 41.605 1.00 0.00 C +ATOM 152 H3' DA A 5 25.535 18.427 41.316 1.00 0.00 H +ATOM 153 C2' DA A 5 24.967 20.341 40.455 1.00 0.00 C +ATOM 154 H2' DA A 5 25.904 20.311 39.899 1.00 0.00 H +ATOM 155 H2'' DA A 5 24.138 20.162 39.769 1.00 0.00 H +ATOM 156 O3' DA A 5 23.723 19.038 42.143 1.00 0.00 O +ATOM 157 P DA A 6 22.568 18.336 41.285 1.00 0.00 P +ATOM 158 OP1 DA A 6 21.666 17.673 42.252 1.00 0.00 O +ATOM 159 OP2 DA A 6 23.193 17.545 40.201 1.00 0.00 O +ATOM 160 O5' DA A 6 21.812 19.585 40.648 1.00 0.00 O +ATOM 161 C5' DA A 6 20.876 20.351 41.394 1.00 0.00 C +ATOM 162 H5' DA A 6 21.397 21.014 42.084 1.00 0.00 H +ATOM 163 H5'' DA A 6 20.231 19.683 41.964 1.00 0.00 H +ATOM 164 C4' DA A 6 19.967 21.184 40.494 1.00 0.00 C +ATOM 165 H4' DA A 6 19.159 21.576 41.111 1.00 0.00 H +ATOM 166 O4' DA A 6 20.694 22.282 39.963 1.00 0.00 O +ATOM 167 C1' DA A 6 20.614 22.264 38.555 1.00 0.00 C +ATOM 168 H1' DA A 6 19.854 22.975 38.232 1.00 0.00 H +ATOM 169 N9 DA A 6 21.937 22.679 38.030 1.00 0.00 N +ATOM 170 C8 DA A 6 23.047 21.913 37.760 1.00 0.00 C +ATOM 171 H8 DA A 6 23.068 20.841 37.892 1.00 0.00 H +ATOM 172 N7 DA A 6 24.084 22.593 37.348 1.00 0.00 N +ATOM 173 C5 DA A 6 23.608 23.915 37.320 1.00 0.00 C +ATOM 174 C6 DA A 6 24.149 25.178 36.964 1.00 0.00 C +ATOM 175 N6 DA A 6 25.376 25.416 36.546 1.00 0.00 N +ATOM 176 H61 DA A 6 25.639 26.374 36.360 1.00 0.00 H +ATOM 177 H62 DA A 6 26.035 24.658 36.445 1.00 0.00 H +ATOM 178 N1 DA A 6 23.412 26.282 37.030 1.00 0.00 N +ATOM 179 C2 DA A 6 22.159 26.179 37.444 1.00 0.00 C +ATOM 180 H2 DA A 6 21.590 27.097 37.467 1.00 0.00 H +ATOM 181 N3 DA A 6 21.514 25.082 37.823 1.00 0.00 N +ATOM 182 C4 DA A 6 22.303 23.973 37.736 1.00 0.00 C +ATOM 183 C3' DA A 6 19.371 20.342 39.356 1.00 0.00 C +ATOM 184 H3' DA A 6 19.595 19.284 39.494 1.00 0.00 H +ATOM 185 C2' DA A 6 20.176 20.853 38.155 1.00 0.00 C +ATOM 186 H2' DA A 6 21.035 20.194 38.032 1.00 0.00 H +ATOM 187 H2'' DA A 6 19.619 20.869 37.218 1.00 0.00 H +ATOM 188 O3' DA A 6 17.953 20.502 39.355 1.00 0.00 O +ATOM 189 P DT A 7 17.029 20.275 38.073 1.00 0.00 P +ATOM 190 OP1 DT A 7 15.624 20.186 38.529 1.00 0.00 O +ATOM 191 OP2 DT A 7 17.591 19.174 37.265 1.00 0.00 O +ATOM 192 O5' DT A 7 17.228 21.662 37.322 1.00 0.00 O +ATOM 193 C5' DT A 7 16.951 22.893 37.981 1.00 0.00 C +ATOM 194 H5' DT A 7 17.620 23.021 38.831 1.00 0.00 H +ATOM 195 H5'' DT A 7 15.927 22.890 38.356 1.00 0.00 H +ATOM 196 C4' DT A 7 17.123 24.083 37.037 1.00 0.00 C +ATOM 197 H4' DT A 7 16.761 24.982 37.536 1.00 0.00 H +ATOM 198 O4' DT A 7 18.494 24.270 36.734 1.00 0.00 O +ATOM 199 C1' DT A 7 18.587 24.705 35.397 1.00 0.00 C +ATOM 200 H1' DT A 7 18.374 25.773 35.347 1.00 0.00 H +ATOM 201 N1 DT A 7 19.958 24.417 34.894 1.00 0.00 N +ATOM 202 C6 DT A 7 20.427 23.119 34.810 1.00 0.00 C +ATOM 203 H6 DT A 7 19.780 22.303 35.098 1.00 0.00 H +ATOM 204 C5 DT A 7 21.698 22.860 34.398 1.00 0.00 C +ATOM 205 C7 DT A 7 22.174 21.420 34.331 1.00 0.00 C +ATOM 206 H71 DT A 7 22.422 21.172 33.299 1.00 0.00 H +ATOM 207 H72 DT A 7 23.075 21.308 34.934 1.00 0.00 H +ATOM 208 H73 DT A 7 21.412 20.730 34.694 1.00 0.00 H +ATOM 209 C4 DT A 7 22.601 23.952 34.037 1.00 0.00 C +ATOM 210 O4 DT A 7 23.780 23.853 33.700 1.00 0.00 O +ATOM 211 N3 DT A 7 22.044 25.204 34.117 1.00 0.00 N +ATOM 212 H3 DT A 7 22.635 25.987 33.880 1.00 0.00 H +ATOM 213 C2 DT A 7 20.771 25.499 34.536 1.00 0.00 C +ATOM 214 O2 DT A 7 20.413 26.672 34.575 1.00 0.00 O +ATOM 215 C3' DT A 7 16.352 23.906 35.720 1.00 0.00 C +ATOM 216 H3' DT A 7 15.851 22.939 35.680 1.00 0.00 H +ATOM 217 C2' DT A 7 17.473 23.950 34.677 1.00 0.00 C +ATOM 218 H2' DT A 7 17.769 22.928 34.443 1.00 0.00 H +ATOM 219 H2'' DT A 7 17.190 24.466 33.759 1.00 0.00 H +ATOM 220 O3' DT A 7 15.393 24.950 35.616 1.00 0.00 O +ATOM 221 P DT A 8 14.496 25.175 34.316 1.00 0.00 P +ATOM 222 OP1 DT A 8 13.302 25.931 34.738 1.00 0.00 O +ATOM 223 OP2 DT A 8 14.317 23.873 33.641 1.00 0.00 O +ATOM 224 O5' DT A 8 15.365 26.114 33.378 1.00 0.00 O +ATOM 225 C5' DT A 8 15.741 27.415 33.805 1.00 0.00 C +ATOM 226 H5' DT A 8 16.198 27.361 34.793 1.00 0.00 H +ATOM 227 H5'' DT A 8 14.861 28.054 33.867 1.00 0.00 H +ATOM 228 C4' DT A 8 16.758 28.032 32.845 1.00 0.00 C +ATOM 229 H4' DT A 8 17.022 29.026 33.204 1.00 0.00 H +ATOM 230 O4' DT A 8 17.924 27.234 32.821 1.00 0.00 O +ATOM 231 C1' DT A 8 18.614 27.557 31.638 1.00 0.00 C +ATOM 232 H1' DT A 8 19.146 28.497 31.782 1.00 0.00 H +ATOM 233 N1 DT A 8 19.560 26.473 31.275 1.00 0.00 N +ATOM 234 C6 DT A 8 19.202 25.150 31.430 1.00 0.00 C +ATOM 235 H6 DT A 8 18.204 24.920 31.772 1.00 0.00 H +ATOM 236 C5 DT A 8 20.085 24.153 31.162 1.00 0.00 C +ATOM 237 C7 DT A 8 19.664 22.711 31.368 1.00 0.00 C +ATOM 238 H71 DT A 8 18.703 22.664 31.881 1.00 0.00 H +ATOM 239 H72 DT A 8 19.582 22.219 30.399 1.00 0.00 H +ATOM 240 H73 DT A 8 20.414 22.188 31.961 1.00 0.00 H +ATOM 241 C4 DT A 8 21.434 24.468 30.699 1.00 0.00 C +ATOM 242 O4 DT A 8 22.328 23.661 30.462 1.00 0.00 O +ATOM 243 N3 DT A 8 21.680 25.805 30.512 1.00 0.00 N +ATOM 244 H3 DT A 8 22.595 26.063 30.171 1.00 0.00 H +ATOM 245 C2 DT A 8 20.797 26.829 30.735 1.00 0.00 C +ATOM 246 O2 DT A 8 21.114 27.981 30.448 1.00 0.00 O +ATOM 247 C3' DT A 8 16.275 28.144 31.390 1.00 0.00 C +ATOM 248 H3' DT A 8 15.482 27.421 31.199 1.00 0.00 H +ATOM 249 C2' DT A 8 17.524 27.749 30.590 1.00 0.00 C +ATOM 250 H2' DT A 8 17.329 26.821 30.053 1.00 0.00 H +ATOM 251 H2'' DT A 8 17.848 28.525 29.897 1.00 0.00 H +ATOM 252 O3' DT A 8 15.811 29.470 31.151 1.00 0.00 O +ATOM 253 P DC A 9 15.407 30.033 29.706 1.00 0.00 P +ATOM 254 OP1 DC A 9 14.594 31.250 29.910 1.00 0.00 O +ATOM 255 OP2 DC A 9 14.837 28.927 28.909 1.00 0.00 O +ATOM 256 O5' DC A 9 16.761 30.503 29.019 1.00 0.00 O +ATOM 257 C5' DC A 9 17.579 31.480 29.653 1.00 0.00 C +ATOM 258 H5' DC A 9 17.861 31.129 30.645 1.00 0.00 H +ATOM 259 H5'' DC A 9 17.019 32.408 29.770 1.00 0.00 H +ATOM 260 C4' DC A 9 18.862 31.776 28.873 1.00 0.00 C +ATOM 261 H4' DC A 9 19.412 32.544 29.416 1.00 0.00 H +ATOM 262 O4' DC A 9 19.665 30.607 28.802 1.00 0.00 O +ATOM 263 C1' DC A 9 20.083 30.406 27.468 1.00 0.00 C +ATOM 264 H1' DC A 9 21.040 30.906 27.321 1.00 0.00 H +ATOM 265 N1 DC A 9 20.205 28.934 27.274 1.00 0.00 N +ATOM 266 C6 DC A 9 19.116 28.116 27.458 1.00 0.00 C +ATOM 267 H6 DC A 9 18.152 28.563 27.650 1.00 0.00 H +ATOM 268 C5 DC A 9 19.275 26.769 27.462 1.00 0.00 C +ATOM 269 H5 DC A 9 18.431 26.121 27.644 1.00 0.00 H +ATOM 270 C4 DC A 9 20.589 26.269 27.255 1.00 0.00 C +ATOM 271 N4 DC A 9 20.810 24.991 27.331 1.00 0.00 N +ATOM 272 H41 DC A 9 21.756 24.661 27.203 1.00 0.00 H +ATOM 273 H42 DC A 9 20.039 24.375 27.541 1.00 0.00 H +ATOM 274 N3 DC A 9 21.635 27.028 27.009 1.00 0.00 N +ATOM 275 C2 DC A 9 21.462 28.373 27.010 1.00 0.00 C +ATOM 276 O2 DC A 9 22.441 29.066 26.741 1.00 0.00 O +ATOM 277 C3' DC A 9 18.594 32.276 27.446 1.00 0.00 C +ATOM 278 H3' DC A 9 17.532 32.480 27.311 1.00 0.00 H +ATOM 279 C2' DC A 9 19.036 31.091 26.587 1.00 0.00 C +ATOM 280 H2' DC A 9 18.178 30.443 26.407 1.00 0.00 H +ATOM 281 H2'' DC A 9 19.470 31.408 25.639 1.00 0.00 H +ATOM 282 O3' DC A 9 19.366 33.448 27.215 1.00 0.00 O +ATOM 283 P DG A 10 19.144 34.400 25.957 1.00 0.00 P +ATOM 284 OP1 DG A 10 19.721 35.723 26.263 1.00 0.00 O +ATOM 285 OP2 DG A 10 17.722 34.350 25.553 1.00 0.00 O +ATOM 286 O5' DG A 10 20.019 33.762 24.797 1.00 0.00 O +ATOM 287 C5' DG A 10 21.439 33.827 24.843 1.00 0.00 C +ATOM 288 H5' DG A 10 21.788 33.514 25.827 1.00 0.00 H +ATOM 289 H5'' DG A 10 21.765 34.852 24.671 1.00 0.00 H +ATOM 290 C4' DG A 10 22.087 32.918 23.796 1.00 0.00 C +ATOM 291 H4' DG A 10 23.156 33.128 23.760 1.00 0.00 H +ATOM 292 O4' DG A 10 21.875 31.558 24.155 1.00 0.00 O +ATOM 293 C1' DG A 10 21.486 30.880 22.977 1.00 0.00 C +ATOM 294 H1' DG A 10 22.366 30.698 22.359 1.00 0.00 H +ATOM 295 N9 DG A 10 20.868 29.583 23.305 1.00 0.00 N +ATOM 296 C8 DG A 10 19.562 29.266 23.585 1.00 0.00 C +ATOM 297 H8 DG A 10 18.775 30.005 23.588 1.00 0.00 H +ATOM 298 N7 DG A 10 19.369 28.002 23.863 1.00 0.00 N +ATOM 299 C5 DG A 10 20.646 27.435 23.719 1.00 0.00 C +ATOM 300 C6 DG A 10 21.125 26.084 23.859 1.00 0.00 C +ATOM 301 O6 DG A 10 20.498 25.063 24.145 1.00 0.00 O +ATOM 302 N1 DG A 10 22.479 25.953 23.628 1.00 0.00 N +ATOM 303 H1 DG A 10 22.876 25.027 23.699 1.00 0.00 H +ATOM 304 C2 DG A 10 23.277 26.974 23.240 1.00 0.00 C +ATOM 305 N2 DG A 10 24.493 26.689 22.880 1.00 0.00 N +ATOM 306 H21 DG A 10 24.838 25.742 22.947 1.00 0.00 H +ATOM 307 H22 DG A 10 25.007 27.397 22.377 1.00 0.00 H +ATOM 308 N3 DG A 10 22.890 28.234 23.101 1.00 0.00 N +ATOM 309 C4 DG A 10 21.560 28.402 23.364 1.00 0.00 C +ATOM 310 C3' DG A 10 21.493 33.103 22.390 1.00 0.00 C +ATOM 311 H3' DG A 10 20.929 34.031 22.300 1.00 0.00 H +ATOM 312 C2' DG A 10 20.598 31.881 22.251 1.00 0.00 C +ATOM 313 H2' DG A 10 19.660 32.039 22.783 1.00 0.00 H +ATOM 314 H2'' DG A 10 20.431 31.609 21.209 1.00 0.00 H +ATOM 315 O3' DG A 10 22.531 33.004 21.430 1.00 0.00 O +ATOM 316 P DC A 11 22.778 34.134 20.357 1.00 0.00 P +ATOM 317 OP1 DC A 11 22.980 35.419 21.055 1.00 0.00 O +ATOM 318 OP2 DC A 11 21.703 34.036 19.344 1.00 0.00 O +ATOM 319 O5' DC A 11 24.148 33.684 19.653 1.00 0.00 O +ATOM 320 C5' DC A 11 25.379 33.704 20.371 1.00 0.00 C +ATOM 321 H5' DC A 11 25.172 33.718 21.441 1.00 0.00 H +ATOM 322 H5'' DC A 11 25.920 34.618 20.128 1.00 0.00 H +ATOM 323 C4' DC A 11 26.285 32.488 20.097 1.00 0.00 C +ATOM 324 H4' DC A 11 27.197 32.620 20.679 1.00 0.00 H +ATOM 325 O4' DC A 11 25.643 31.293 20.532 1.00 0.00 O +ATOM 326 C1' DC A 11 25.512 30.384 19.451 1.00 0.00 C +ATOM 327 H1' DC A 11 26.294 29.630 19.544 1.00 0.00 H +ATOM 328 N1 DC A 11 24.168 29.735 19.521 1.00 0.00 N +ATOM 329 C6 DC A 11 23.025 30.459 19.292 1.00 0.00 C +ATOM 330 H6 DC A 11 23.096 31.516 19.085 1.00 0.00 H +ATOM 331 C5 DC A 11 21.816 29.858 19.360 1.00 0.00 C +ATOM 332 H5 DC A 11 20.920 30.433 19.183 1.00 0.00 H +ATOM 333 C4 DC A 11 21.778 28.480 19.681 1.00 0.00 C +ATOM 334 N4 DC A 11 20.633 27.892 19.856 1.00 0.00 N +ATOM 335 H41 DC A 11 20.644 26.919 20.127 1.00 0.00 H +ATOM 336 H42 DC A 11 19.791 28.438 19.739 1.00 0.00 H +ATOM 337 N3 DC A 11 22.856 27.753 19.882 1.00 0.00 N +ATOM 338 C2 DC A 11 24.064 28.367 19.816 1.00 0.00 C +ATOM 339 O2 DC A 11 25.058 27.674 20.027 1.00 0.00 O +ATOM 340 C3' DC A 11 26.684 32.312 18.625 1.00 0.00 C +ATOM 341 H3' DC A 11 26.489 33.225 18.061 1.00 0.00 H +ATOM 342 C2' DC A 11 25.776 31.175 18.164 1.00 0.00 C +ATOM 343 H2' DC A 11 24.859 31.597 17.751 1.00 0.00 H +ATOM 344 H2'' DC A 11 26.257 30.544 17.417 1.00 0.00 H +ATOM 345 O3' DC A 11 28.065 31.969 18.557 1.00 0.00 O +HETATM 346 P DG3 A 12 28.891 31.976 17.186 1.00 0.00 P +HETATM 347 OP1 DG3 A 12 30.321 32.121 17.535 1.00 0.00 O +HETATM 348 OP2 DG3 A 12 28.298 32.962 16.260 1.00 0.00 O +HETATM 349 O5' DG3 A 12 28.684 30.517 16.574 1.00 0.00 O +HETATM 350 C5' DG3 A 12 29.326 29.374 17.131 1.00 0.00 C +HETATM 351 H5' DG3 A 12 29.018 29.257 18.170 1.00 0.00 H +HETATM 352 H5'' DG3 A 12 30.407 29.516 17.111 1.00 0.00 H +HETATM 353 C4' DG3 A 12 28.990 28.084 16.368 1.00 0.00 C +HETATM 354 H4' DG3 A 12 29.684 27.302 16.676 1.00 0.00 H +HETATM 355 O4' DG3 A 12 27.665 27.695 16.694 1.00 0.00 O +HETATM 356 C1' DG3 A 12 26.960 27.456 15.494 1.00 0.00 C +HETATM 357 H1' DG3 A 12 27.132 26.424 15.187 1.00 0.00 H +HETATM 358 N9 DG3 A 12 25.513 27.643 15.733 1.00 0.00 N +HETATM 359 C8 DG3 A 12 24.737 28.774 15.646 1.00 0.00 C +HETATM 360 H8 DG3 A 12 25.135 29.730 15.340 1.00 0.00 H +HETATM 361 N7 DG3 A 12 23.487 28.591 15.986 1.00 0.00 N +HETATM 362 C5 DG3 A 12 23.431 27.228 16.322 1.00 0.00 C +HETATM 363 C6 DG3 A 12 22.351 26.377 16.753 1.00 0.00 C +HETATM 364 O6 DG3 A 12 21.160 26.641 16.914 1.00 0.00 O +HETATM 365 N1 DG3 A 12 22.730 25.071 16.983 1.00 0.00 N +HETATM 366 H1 DG3 A 12 22.014 24.417 17.266 1.00 0.00 H +HETATM 367 C2 DG3 A 12 23.982 24.607 16.783 1.00 0.00 C +HETATM 368 N2 DG3 A 12 24.192 23.336 16.949 1.00 0.00 N +HETATM 369 H21 DG3 A 12 23.449 22.734 17.273 1.00 0.00 H +HETATM 370 H22 DG3 A 12 25.136 23.000 16.819 1.00 0.00 H +HETATM 371 N3 DG3 A 12 24.992 25.326 16.313 1.00 0.00 N +HETATM 372 C4 DG3 A 12 24.665 26.643 16.142 1.00 0.00 C +HETATM 373 C3' DG3 A 12 29.058 28.247 14.840 1.00 0.00 C +HETATM 374 H3' DG3 A 12 29.615 29.146 14.575 1.00 0.00 H +HETATM 375 C2' DG3 A 12 27.589 28.381 14.455 1.00 0.00 C +HETATM 376 H2' DG3 A 12 27.263 29.412 14.594 1.00 0.00 H +HETATM 377 H2'' DG3 A 12 27.392 28.044 13.438 1.00 0.00 H +HETATM 378 O3' DG3 A 12 29.608 27.106 14.193 1.00 0.00 O +HETATM 379 HO3' DG3 A 12 29.842 27.369 13.300 1.00 0.00 H +HETATM 380 HO5' DC5 A 13 16.380 18.163 16.120 1.00 0.00 H +HETATM 381 O5' DC5 A 13 17.170 18.707 16.163 1.00 0.00 O +HETATM 382 C5' DC5 A 13 18.130 18.133 15.287 1.00 0.00 C +HETATM 383 H5' DC5 A 13 18.261 18.787 14.425 1.00 0.00 H +HETATM 384 H5'' DC5 A 13 17.747 17.178 14.927 1.00 0.00 H +HETATM 385 C4' DC5 A 13 19.506 17.879 15.927 1.00 0.00 C +HETATM 386 H4' DC5 A 13 20.073 17.243 15.247 1.00 0.00 H +HETATM 387 O4' DC5 A 13 20.211 19.102 16.092 1.00 0.00 O +HETATM 388 C1' DC5 A 13 20.313 19.422 17.469 1.00 0.00 C +HETATM 389 H1' DC5 A 13 21.356 19.294 17.761 1.00 0.00 H +HETATM 390 N1 DC5 A 13 19.926 20.856 17.641 1.00 0.00 N +HETATM 391 C6 DC5 A 13 18.619 21.267 17.788 1.00 0.00 C +HETATM 392 H6 DC5 A 13 17.821 20.540 17.788 1.00 0.00 H +HETATM 393 C5 DC5 A 13 18.326 22.590 17.884 1.00 0.00 C +HETATM 394 H5 DC5 A 13 17.301 22.913 17.993 1.00 0.00 H +HETATM 395 C4 DC5 A 13 19.409 23.507 17.816 1.00 0.00 C +HETATM 396 N4 DC5 A 13 19.191 24.788 17.824 1.00 0.00 N +HETATM 397 H41 DC5 A 13 19.988 25.400 17.723 1.00 0.00 H +HETATM 398 H42 DC5 A 13 18.247 25.144 17.871 1.00 0.00 H +HETATM 399 N3 DC5 A 13 20.660 23.143 17.630 1.00 0.00 N +HETATM 400 C2 DC5 A 13 20.939 21.820 17.531 1.00 0.00 C +HETATM 401 O2 DC5 A 13 22.110 21.506 17.297 1.00 0.00 O +HETATM 402 C3' DC5 A 13 19.434 17.190 17.295 1.00 0.00 C +HETATM 403 H3' DC5 A 13 18.488 16.662 17.417 1.00 0.00 H +HETATM 404 C2' DC5 A 13 19.516 18.376 18.258 1.00 0.00 C +HETATM 405 H2' DC5 A 13 18.504 18.704 18.496 1.00 0.00 H +HETATM 406 H2'' DC5 A 13 20.026 18.130 19.190 1.00 0.00 H +HETATM 407 O3' DC5 A 13 20.515 16.272 17.407 1.00 0.00 O +ATOM 408 P DG A 14 20.767 15.379 18.720 1.00 0.00 P +ATOM 409 OP1 DG A 14 21.486 14.168 18.290 1.00 0.00 O +ATOM 410 OP2 DG A 14 19.500 15.260 19.477 1.00 0.00 O +ATOM 411 O5' DG A 14 21.780 16.310 19.542 1.00 0.00 O +ATOM 412 C5' DG A 14 23.104 16.522 19.065 1.00 0.00 C +ATOM 413 H5' DG A 14 23.073 16.728 17.995 1.00 0.00 H +ATOM 414 H5'' DG A 14 23.685 15.614 19.226 1.00 0.00 H +ATOM 415 C4' DG A 14 23.815 17.698 19.741 1.00 0.00 C +ATOM 416 H4' DG A 14 24.815 17.778 19.314 1.00 0.00 H +ATOM 417 O4' DG A 14 23.132 18.923 19.511 1.00 0.00 O +ATOM 418 C1' DG A 14 23.560 19.821 20.516 1.00 0.00 C +ATOM 419 H1' DG A 14 24.517 20.258 20.230 1.00 0.00 H +ATOM 420 N9 DG A 14 22.571 20.909 20.703 1.00 0.00 N +ATOM 421 C8 DG A 14 21.245 20.816 21.052 1.00 0.00 C +ATOM 422 H8 DG A 14 20.764 19.867 21.240 1.00 0.00 H +ATOM 423 N7 DG A 14 20.620 21.965 21.100 1.00 0.00 N +ATOM 424 C5 DG A 14 21.623 22.901 20.802 1.00 0.00 C +ATOM 425 C6 DG A 14 21.599 24.340 20.694 1.00 0.00 C +ATOM 426 O6 DG A 14 20.655 25.124 20.804 1.00 0.00 O +ATOM 427 N1 DG A 14 22.830 24.892 20.415 1.00 0.00 N +ATOM 428 H1 DG A 14 22.884 25.897 20.334 1.00 0.00 H +ATOM 429 C2 DG A 14 23.954 24.166 20.231 1.00 0.00 C +ATOM 430 N2 DG A 14 25.041 24.825 19.951 1.00 0.00 N +ATOM 431 H21 DG A 14 25.052 25.835 19.947 1.00 0.00 H +ATOM 432 H22 DG A 14 25.884 24.283 19.825 1.00 0.00 H +ATOM 433 N3 DG A 14 24.022 22.838 20.271 1.00 0.00 N +ATOM 434 C4 DG A 14 22.822 22.258 20.576 1.00 0.00 C +ATOM 435 C3' DG A 14 23.971 17.534 21.258 1.00 0.00 C +ATOM 436 H3' DG A 14 23.194 16.882 21.660 1.00 0.00 H +ATOM 437 C2' DG A 14 23.775 18.963 21.765 1.00 0.00 C +ATOM 438 H2' DG A 14 22.915 18.997 22.434 1.00 0.00 H +ATOM 439 H2'' DG A 14 24.674 19.309 22.276 1.00 0.00 H +ATOM 440 O3' DG A 14 25.267 17.010 21.531 1.00 0.00 O +ATOM 441 P DC A 15 25.841 16.755 23.008 1.00 0.00 P +ATOM 442 OP1 DC A 15 26.750 15.593 22.938 1.00 0.00 O +ATOM 443 OP2 DC A 15 24.734 16.749 23.984 1.00 0.00 O +ATOM 444 O5' DC A 15 26.713 18.055 23.334 1.00 0.00 O +ATOM 445 C5' DC A 15 27.831 18.434 22.540 1.00 0.00 C +ATOM 446 H5' DC A 15 27.601 18.289 21.485 1.00 0.00 H +ATOM 447 H5'' DC A 15 28.693 17.818 22.796 1.00 0.00 H +ATOM 448 C4' DC A 15 28.162 19.917 22.756 1.00 0.00 C +ATOM 449 H4' DC A 15 29.000 20.196 22.118 1.00 0.00 H +ATOM 450 O4' DC A 15 27.026 20.692 22.393 1.00 0.00 O +ATOM 451 C1' DC A 15 26.855 21.758 23.304 1.00 0.00 C +ATOM 452 H1' DC A 15 27.179 22.679 22.820 1.00 0.00 H +ATOM 453 N1 DC A 15 25.428 21.875 23.704 1.00 0.00 N +ATOM 454 C6 DC A 15 24.761 20.842 24.314 1.00 0.00 C +ATOM 455 H6 DC A 15 25.280 19.912 24.493 1.00 0.00 H +ATOM 456 C5 DC A 15 23.451 20.979 24.638 1.00 0.00 C +ATOM 457 H5 DC A 15 22.916 20.158 25.091 1.00 0.00 H +ATOM 458 C4 DC A 15 22.844 22.230 24.353 1.00 0.00 C +ATOM 459 N4 DC A 15 21.583 22.426 24.569 1.00 0.00 N +ATOM 460 H41 DC A 15 21.225 23.348 24.364 1.00 0.00 H +ATOM 461 H42 DC A 15 21.001 21.661 24.882 1.00 0.00 H +ATOM 462 N3 DC A 15 23.483 23.254 23.839 1.00 0.00 N +ATOM 463 C2 DC A 15 24.792 23.105 23.543 1.00 0.00 C +ATOM 464 O2 DC A 15 25.403 24.096 23.156 1.00 0.00 O +ATOM 465 C3' DC A 15 28.515 20.235 24.219 1.00 0.00 C +ATOM 466 H3' DC A 15 28.145 19.440 24.866 1.00 0.00 H +ATOM 467 C2' DC A 15 27.747 21.516 24.512 1.00 0.00 C +ATOM 468 H2' DC A 15 27.167 21.378 25.425 1.00 0.00 H +ATOM 469 H2'' DC A 15 28.407 22.377 24.614 1.00 0.00 H +ATOM 470 O3' DC A 15 29.913 20.420 24.418 1.00 0.00 O +ATOM 471 P DG A 16 30.526 20.817 25.853 1.00 0.00 P +ATOM 472 OP1 DG A 16 31.929 20.369 25.851 1.00 0.00 O +ATOM 473 OP2 DG A 16 29.627 20.303 26.906 1.00 0.00 O +ATOM 474 O5' DG A 16 30.497 22.404 25.938 1.00 0.00 O +ATOM 475 C5' DG A 16 31.279 23.232 25.092 1.00 0.00 C +ATOM 476 H5' DG A 16 30.894 23.178 24.074 1.00 0.00 H +ATOM 477 H5'' DG A 16 32.313 22.887 25.096 1.00 0.00 H +ATOM 478 C4' DG A 16 31.263 24.698 25.553 1.00 0.00 C +ATOM 479 H4' DG A 16 31.893 25.266 24.869 1.00 0.00 H +ATOM 480 O4' DG A 16 29.931 25.207 25.508 1.00 0.00 O +ATOM 481 C1' DG A 16 29.398 25.318 26.823 1.00 0.00 C +ATOM 482 H1' DG A 16 29.233 26.373 27.043 1.00 0.00 H +ATOM 483 N9 DG A 16 28.085 24.619 26.930 1.00 0.00 N +ATOM 484 C8 DG A 16 27.798 23.324 27.299 1.00 0.00 C +ATOM 485 H8 DG A 16 28.564 22.592 27.507 1.00 0.00 H +ATOM 486 N7 DG A 16 26.523 23.040 27.349 1.00 0.00 N +ATOM 487 C5 DG A 16 25.902 24.246 27.007 1.00 0.00 C +ATOM 488 C6 DG A 16 24.510 24.617 26.928 1.00 0.00 C +ATOM 489 O6 DG A 16 23.501 23.937 27.139 1.00 0.00 O +ATOM 490 N1 DG A 16 24.321 25.939 26.585 1.00 0.00 N +ATOM 491 H1 DG A 16 23.381 26.304 26.637 1.00 0.00 H +ATOM 492 C2 DG A 16 25.332 26.811 26.362 1.00 0.00 C +ATOM 493 N2 DG A 16 25.012 28.057 26.176 1.00 0.00 N +ATOM 494 H21 DG A 16 24.059 28.372 26.290 1.00 0.00 H +ATOM 495 H22 DG A 16 25.770 28.721 26.116 1.00 0.00 H +ATOM 496 N3 DG A 16 26.626 26.515 26.409 1.00 0.00 N +ATOM 497 C4 DG A 16 26.854 25.211 26.743 1.00 0.00 C +ATOM 498 C3' DG A 16 31.784 24.882 26.986 1.00 0.00 C +ATOM 499 H3' DG A 16 32.430 24.052 27.269 1.00 0.00 H +ATOM 500 C2' DG A 16 30.475 24.799 27.783 1.00 0.00 C +ATOM 501 H2' DG A 16 30.300 23.756 28.048 1.00 0.00 H +ATOM 502 H2'' DG A 16 30.489 25.371 28.710 1.00 0.00 H +ATOM 503 O3' DG A 16 32.539 26.099 27.053 1.00 0.00 O +ATOM 504 P DA A 17 32.702 26.996 28.370 1.00 0.00 P +ATOM 505 OP1 DA A 17 33.843 27.917 28.179 1.00 0.00 O +ATOM 506 OP2 DA A 17 32.689 26.116 29.557 1.00 0.00 O +ATOM 507 O5' DA A 17 31.370 27.866 28.351 1.00 0.00 O +ATOM 508 C5' DA A 17 31.116 28.797 27.304 1.00 0.00 C +ATOM 509 H5' DA A 17 30.740 28.267 26.429 1.00 0.00 H +ATOM 510 H5'' DA A 17 32.045 29.293 27.024 1.00 0.00 H +ATOM 511 C4' DA A 17 30.115 29.894 27.696 1.00 0.00 C +ATOM 512 H4' DA A 17 30.053 30.608 26.874 1.00 0.00 H +ATOM 513 O4' DA A 17 28.833 29.327 27.905 1.00 0.00 O +ATOM 514 C1' DA A 17 28.517 29.356 29.288 1.00 0.00 C +ATOM 515 H1' DA A 17 27.712 30.075 29.443 1.00 0.00 H +ATOM 516 N9 DA A 17 28.043 28.014 29.689 1.00 0.00 N +ATOM 517 C8 DA A 17 28.756 26.903 30.073 1.00 0.00 C +ATOM 518 H8 DA A 17 29.832 26.912 30.174 1.00 0.00 H +ATOM 519 N7 DA A 17 28.035 25.824 30.248 1.00 0.00 N +ATOM 520 C5 DA A 17 26.727 26.296 30.024 1.00 0.00 C +ATOM 521 C6 DA A 17 25.427 25.735 30.055 1.00 0.00 C +ATOM 522 N6 DA A 17 25.126 24.477 30.307 1.00 0.00 N +ATOM 523 H61 DA A 17 24.152 24.212 30.311 1.00 0.00 H +ATOM 524 H62 DA A 17 25.856 23.797 30.469 1.00 0.00 H +ATOM 525 N1 DA A 17 24.352 26.477 29.802 1.00 0.00 N +ATOM 526 C2 DA A 17 24.515 27.762 29.529 1.00 0.00 C +ATOM 527 H2 DA A 17 23.617 28.330 29.335 1.00 0.00 H +ATOM 528 N3 DA A 17 25.655 28.430 29.465 1.00 0.00 N +ATOM 529 C4 DA A 17 26.729 27.631 29.715 1.00 0.00 C +ATOM 530 C3' DA A 17 30.503 30.642 28.977 1.00 0.00 C +ATOM 531 H3' DA A 17 31.578 30.579 29.145 1.00 0.00 H +ATOM 532 C2' DA A 17 29.757 29.834 30.043 1.00 0.00 C +ATOM 533 H2' DA A 17 30.385 29.001 30.360 1.00 0.00 H +ATOM 534 H2'' DA A 17 29.484 30.406 30.929 1.00 0.00 H +ATOM 535 O3' DA A 17 30.132 32.010 28.821 1.00 0.00 O +ATOM 536 P DA A 18 29.784 33.004 30.019 1.00 0.00 P +ATOM 537 OP1 DA A 18 29.923 34.384 29.507 1.00 0.00 O +ATOM 538 OP2 DA A 18 30.566 32.618 31.211 1.00 0.00 O +ATOM 539 O5' DA A 18 28.240 32.740 30.312 1.00 0.00 O +ATOM 540 C5' DA A 18 27.235 33.170 29.398 1.00 0.00 C +ATOM 541 H5' DA A 18 27.109 32.425 28.612 1.00 0.00 H +ATOM 542 H5'' DA A 18 27.534 34.107 28.929 1.00 0.00 H +ATOM 543 C4' DA A 18 25.891 33.422 30.089 1.00 0.00 C +ATOM 544 H4' DA A 18 25.234 33.920 29.375 1.00 0.00 H +ATOM 545 O4' DA A 18 25.307 32.181 30.448 1.00 0.00 O +ATOM 546 C1' DA A 18 25.196 32.086 31.851 1.00 0.00 C +ATOM 547 H1' DA A 18 24.142 32.191 32.111 1.00 0.00 H +ATOM 548 N9 DA A 18 25.671 30.742 32.257 1.00 0.00 N +ATOM 549 C8 DA A 18 26.960 30.295 32.423 1.00 0.00 C +ATOM 550 H8 DA A 18 27.814 30.937 32.264 1.00 0.00 H +ATOM 551 N7 DA A 18 27.060 29.038 32.779 1.00 0.00 N +ATOM 552 C5 DA A 18 25.715 28.623 32.838 1.00 0.00 C +ATOM 553 C6 DA A 18 25.039 27.409 33.129 1.00 0.00 C +ATOM 554 N6 DA A 18 25.594 26.243 33.401 1.00 0.00 N +ATOM 555 H61 DA A 18 24.978 25.454 33.532 1.00 0.00 H +ATOM 556 H62 DA A 18 26.597 26.124 33.393 1.00 0.00 H +ATOM 557 N1 DA A 18 23.710 27.348 33.153 1.00 0.00 N +ATOM 558 C2 DA A 18 23.028 28.443 32.866 1.00 0.00 C +ATOM 559 H2 DA A 18 21.952 28.356 32.909 1.00 0.00 H +ATOM 560 N3 DA A 18 23.505 29.638 32.543 1.00 0.00 N +ATOM 561 C4 DA A 18 24.868 29.660 32.538 1.00 0.00 C +ATOM 562 C3' DA A 18 26.023 34.300 31.345 1.00 0.00 C +ATOM 563 H3' DA A 18 26.988 34.806 31.365 1.00 0.00 H +ATOM 564 C2' DA A 18 25.984 33.250 32.461 1.00 0.00 C +ATOM 565 H2' DA A 18 27.008 32.954 32.690 1.00 0.00 H +ATOM 566 H2'' DA A 18 25.515 33.602 33.380 1.00 0.00 H +ATOM 567 O3' DA A 18 24.983 35.277 31.320 1.00 0.00 O +ATOM 568 P DT A 19 24.415 36.057 32.597 1.00 0.00 P +ATOM 569 OP1 DT A 19 23.616 37.189 32.093 1.00 0.00 O +ATOM 570 OP2 DT A 19 25.533 36.340 33.522 1.00 0.00 O +ATOM 571 O5' DT A 19 23.425 35.056 33.351 1.00 0.00 O +ATOM 572 C5' DT A 19 22.324 34.485 32.657 1.00 0.00 C +ATOM 573 H5' DT A 19 22.695 34.010 31.748 1.00 0.00 H +ATOM 574 H5'' DT A 19 21.618 35.265 32.373 1.00 0.00 H +ATOM 575 C4' DT A 19 21.584 33.415 33.463 1.00 0.00 C +ATOM 576 H4' DT A 19 20.772 33.022 32.851 1.00 0.00 H +ATOM 577 O4' DT A 19 22.468 32.360 33.782 1.00 0.00 O +ATOM 578 C1' DT A 19 22.065 31.811 35.018 1.00 0.00 C +ATOM 579 H1' DT A 19 21.200 31.166 34.865 1.00 0.00 H +ATOM 580 N1 DT A 19 23.210 31.041 35.570 1.00 0.00 N +ATOM 581 C6 DT A 19 24.478 31.589 35.620 1.00 0.00 C +ATOM 582 H6 DT A 19 24.604 32.636 35.389 1.00 0.00 H +ATOM 583 C5 DT A 19 25.560 30.812 35.903 1.00 0.00 C +ATOM 584 C7 DT A 19 26.937 31.451 35.937 1.00 0.00 C +ATOM 585 H71 DT A 19 26.877 32.526 35.768 1.00 0.00 H +ATOM 586 H72 DT A 19 27.393 31.261 36.909 1.00 0.00 H +ATOM 587 H73 DT A 19 27.569 31.001 35.171 1.00 0.00 H +ATOM 588 C4 DT A 19 25.400 29.379 36.163 1.00 0.00 C +ATOM 589 O4 DT A 19 26.294 28.551 36.335 1.00 0.00 O +ATOM 590 N3 DT A 19 24.097 28.947 36.188 1.00 0.00 N +ATOM 591 H3 DT A 19 23.925 27.977 36.408 1.00 0.00 H +ATOM 592 C2 DT A 19 22.987 29.710 35.929 1.00 0.00 C +ATOM 593 O2 DT A 19 21.876 29.207 36.038 1.00 0.00 O +ATOM 594 C3' DT A 19 21.004 33.919 34.788 1.00 0.00 C +ATOM 595 H3' DT A 19 21.273 34.963 34.947 1.00 0.00 H +ATOM 596 C2' DT A 19 21.640 33.019 35.847 1.00 0.00 C +ATOM 597 H2' DT A 19 22.504 33.521 36.282 1.00 0.00 H +ATOM 598 H2'' DT A 19 20.922 32.732 36.615 1.00 0.00 H +ATOM 599 O3' DT A 19 19.600 33.758 34.741 1.00 0.00 O +ATOM 600 P DT A 20 18.598 34.514 35.713 1.00 0.00 P +ATOM 601 OP1 DT A 20 17.338 34.681 34.963 1.00 0.00 O +ATOM 602 OP2 DT A 20 19.256 35.730 36.239 1.00 0.00 O +ATOM 603 O5' DT A 20 18.356 33.537 36.940 1.00 0.00 O +ATOM 604 C5' DT A 20 17.645 32.319 36.774 1.00 0.00 C +ATOM 605 H5' DT A 20 17.925 31.856 35.828 1.00 0.00 H +ATOM 606 H5'' DT A 20 16.573 32.518 36.762 1.00 0.00 H +ATOM 607 C4' DT A 20 17.974 31.330 37.895 1.00 0.00 C +ATOM 608 H4' DT A 20 17.351 30.445 37.766 1.00 0.00 H +ATOM 609 O4' DT A 20 19.334 30.939 37.819 1.00 0.00 O +ATOM 610 C1' DT A 20 19.723 30.573 39.118 1.00 0.00 C +ATOM 611 H1' DT A 20 19.271 29.612 39.363 1.00 0.00 H +ATOM 612 N1 DT A 20 21.205 30.490 39.205 1.00 0.00 N +ATOM 613 C6 DT A 20 21.996 31.614 39.061 1.00 0.00 C +ATOM 614 H6 DT A 20 21.532 32.572 38.877 1.00 0.00 H +ATOM 615 C5 DT A 20 23.350 31.525 39.124 1.00 0.00 C +ATOM 616 C7 DT A 20 24.186 32.782 38.976 1.00 0.00 C +ATOM 617 H71 DT A 20 23.562 33.664 38.832 1.00 0.00 H +ATOM 618 H72 DT A 20 24.787 32.916 39.876 1.00 0.00 H +ATOM 619 H73 DT A 20 24.868 32.678 38.133 1.00 0.00 H +ATOM 620 C4 DT A 20 24.002 30.237 39.336 1.00 0.00 C +ATOM 621 O4 DT A 20 25.214 30.034 39.362 1.00 0.00 O +ATOM 622 N3 DT A 20 23.144 29.178 39.507 1.00 0.00 N +ATOM 623 H3 DT A 20 23.543 28.281 39.744 1.00 0.00 H +ATOM 624 C2 DT A 20 21.773 29.242 39.482 1.00 0.00 C +ATOM 625 O2 DT A 20 21.124 28.227 39.730 1.00 0.00 O +ATOM 626 C3' DT A 20 17.742 31.890 39.312 1.00 0.00 C +ATOM 627 H3' DT A 20 17.543 32.961 39.284 1.00 0.00 H +ATOM 628 C2' DT A 20 19.089 31.646 39.995 1.00 0.00 C +ATOM 629 H2' DT A 20 19.664 32.572 39.978 1.00 0.00 H +ATOM 630 H2'' DT A 20 18.995 31.295 41.023 1.00 0.00 H +ATOM 631 O3' DT A 20 16.647 31.203 39.910 1.00 0.00 O +ATOM 632 P DC A 21 16.257 31.299 41.459 1.00 0.00 P +ATOM 633 OP1 DC A 21 14.809 31.046 41.529 1.00 0.00 O +ATOM 634 OP2 DC A 21 16.788 32.570 41.993 1.00 0.00 O +ATOM 635 O5' DC A 21 17.014 30.107 42.208 1.00 0.00 O +ATOM 636 C5' DC A 21 16.641 28.749 41.985 1.00 0.00 C +ATOM 637 H5' DC A 21 16.726 28.524 40.921 1.00 0.00 H +ATOM 638 H5'' DC A 21 15.604 28.600 42.285 1.00 0.00 H +ATOM 639 C4' DC A 21 17.523 27.760 42.760 1.00 0.00 C +ATOM 640 H4' DC A 21 17.201 26.744 42.531 1.00 0.00 H +ATOM 641 O4' DC A 21 18.868 27.923 42.336 1.00 0.00 O +ATOM 642 C1' DC A 21 19.732 27.759 43.440 1.00 0.00 C +ATOM 643 H1' DC A 21 20.008 26.708 43.517 1.00 0.00 H +ATOM 644 N1 DC A 21 20.926 28.628 43.236 1.00 0.00 N +ATOM 645 C6 DC A 21 20.774 29.940 42.869 1.00 0.00 C +ATOM 646 H6 DC A 21 19.774 30.336 42.772 1.00 0.00 H +ATOM 647 C5 DC A 21 21.864 30.713 42.633 1.00 0.00 C +ATOM 648 H5 DC A 21 21.742 31.744 42.334 1.00 0.00 H +ATOM 649 C4 DC A 21 23.139 30.110 42.801 1.00 0.00 C +ATOM 650 N4 DC A 21 24.222 30.790 42.579 1.00 0.00 N +ATOM 651 H41 DC A 21 25.101 30.297 42.650 1.00 0.00 H +ATOM 652 H42 DC A 21 24.159 31.777 42.373 1.00 0.00 H +ATOM 653 N3 DC A 21 23.308 28.871 43.207 1.00 0.00 N +ATOM 654 C2 DC A 21 22.210 28.120 43.452 1.00 0.00 C +ATOM 655 O2 DC A 21 22.390 26.989 43.902 1.00 0.00 O +ATOM 656 C3' DC A 21 17.460 27.950 44.285 1.00 0.00 C +ATOM 657 H3' DC A 21 16.863 28.830 44.526 1.00 0.00 H +ATOM 658 C2' DC A 21 18.924 28.167 44.672 1.00 0.00 C +ATOM 659 H2' DC A 21 19.077 29.221 44.905 1.00 0.00 H +ATOM 660 H2'' DC A 21 19.219 27.556 45.525 1.00 0.00 H +ATOM 661 O3' DC A 21 16.900 26.797 44.905 1.00 0.00 O +ATOM 662 P DG A 22 16.427 26.777 46.439 1.00 0.00 P +ATOM 663 OP1 DG A 22 15.536 25.616 46.633 1.00 0.00 O +ATOM 664 OP2 DG A 22 15.916 28.118 46.810 1.00 0.00 O +ATOM 665 O5' DG A 22 17.757 26.512 47.262 1.00 0.00 O +ATOM 666 C5' DG A 22 18.354 25.226 47.312 1.00 0.00 C +ATOM 667 H5' DG A 22 18.598 24.894 46.303 1.00 0.00 H +ATOM 668 H5'' DG A 22 17.650 24.516 47.746 1.00 0.00 H +ATOM 669 C4' DG A 22 19.630 25.241 48.160 1.00 0.00 C +ATOM 670 H4' DG A 22 19.951 24.215 48.340 1.00 0.00 H +ATOM 671 O4' DG A 22 20.631 25.953 47.442 1.00 0.00 O +ATOM 672 C1' DG A 22 21.109 26.996 48.265 1.00 0.00 C +ATOM 673 H1' DG A 22 21.920 26.594 48.872 1.00 0.00 H +ATOM 674 N9 DG A 22 21.640 28.120 47.464 1.00 0.00 N +ATOM 675 C8 DG A 22 21.032 29.282 47.060 1.00 0.00 C +ATOM 676 H8 DG A 22 19.977 29.464 47.203 1.00 0.00 H +ATOM 677 N7 DG A 22 21.843 30.156 46.523 1.00 0.00 N +ATOM 678 C5 DG A 22 23.083 29.506 46.544 1.00 0.00 C +ATOM 679 C6 DG A 22 24.394 29.935 46.136 1.00 0.00 C +ATOM 680 O6 DG A 22 24.740 31.028 45.683 1.00 0.00 O +ATOM 681 N1 DG A 22 25.362 28.966 46.302 1.00 0.00 N +ATOM 682 H1 DG A 22 26.303 29.186 46.005 1.00 0.00 H +ATOM 683 C2 DG A 22 25.121 27.747 46.838 1.00 0.00 C +ATOM 684 N2 DG A 22 26.128 26.935 46.975 1.00 0.00 N +ATOM 685 H21 DG A 22 27.052 27.195 46.661 1.00 0.00 H +ATOM 686 H22 DG A 22 25.960 26.027 47.385 1.00 0.00 H +ATOM 687 N3 DG A 22 23.936 27.314 47.257 1.00 0.00 N +ATOM 688 C4 DG A 22 22.951 28.243 47.078 1.00 0.00 C +ATOM 689 C3' DG A 22 19.444 25.961 49.505 1.00 0.00 C +ATOM 690 H3' DG A 22 18.397 25.980 49.810 1.00 0.00 H +ATOM 691 C2' DG A 22 19.956 27.359 49.202 1.00 0.00 C +ATOM 692 H2' DG A 22 19.191 27.947 48.696 1.00 0.00 H +ATOM 693 H2'' DG A 22 20.287 27.865 50.109 1.00 0.00 H +ATOM 694 O3' DG A 22 20.282 25.396 50.501 1.00 0.00 O +ATOM 695 P DC A 23 19.674 24.714 51.799 1.00 0.00 P +ATOM 696 OP1 DC A 23 18.666 23.719 51.389 1.00 0.00 O +ATOM 697 OP2 DC A 23 19.264 25.790 52.732 1.00 0.00 O +ATOM 698 O5' DC A 23 20.880 23.945 52.498 1.00 0.00 O +ATOM 699 C5' DC A 23 21.684 22.994 51.804 1.00 0.00 C +ATOM 700 H5' DC A 23 21.287 22.799 50.808 1.00 0.00 H +ATOM 701 H5'' DC A 23 21.683 22.059 52.364 1.00 0.00 H +ATOM 702 C4' DC A 23 23.137 23.487 51.684 1.00 0.00 C +ATOM 703 H4' DC A 23 23.771 22.663 51.356 1.00 0.00 H +ATOM 704 O4' DC A 23 23.268 24.564 50.765 1.00 0.00 O +ATOM 705 C1' DC A 23 24.435 25.300 51.104 1.00 0.00 C +ATOM 706 H1' DC A 23 25.289 24.913 50.547 1.00 0.00 H +ATOM 707 N1 DC A 23 24.255 26.747 50.812 1.00 0.00 N +ATOM 708 C6 DC A 23 23.055 27.374 51.038 1.00 0.00 C +ATOM 709 H6 DC A 23 22.239 26.815 51.470 1.00 0.00 H +ATOM 710 C5 DC A 23 22.904 28.677 50.685 1.00 0.00 C +ATOM 711 H5 DC A 23 21.963 29.184 50.839 1.00 0.00 H +ATOM 712 C4 DC A 23 24.021 29.335 50.111 1.00 0.00 C +ATOM 713 N4 DC A 23 23.899 30.540 49.648 1.00 0.00 N +ATOM 714 H41 DC A 23 24.718 30.979 49.253 1.00 0.00 H +ATOM 715 H42 DC A 23 22.996 30.992 49.674 1.00 0.00 H +ATOM 716 N3 DC A 23 25.202 28.779 49.972 1.00 0.00 N +ATOM 717 C2 DC A 23 25.348 27.484 50.340 1.00 0.00 C +ATOM 718 O2 DC A 23 26.468 26.988 50.255 1.00 0.00 O +ATOM 719 C3' DC A 23 23.668 24.027 53.015 1.00 0.00 C +ATOM 720 H3' DC A 23 22.867 24.540 53.547 1.00 0.00 H +ATOM 721 C2' DC A 23 24.685 25.070 52.590 1.00 0.00 C +ATOM 722 H2' DC A 23 24.491 25.977 53.163 1.00 0.00 H +ATOM 723 H2'' DC A 23 25.708 24.723 52.739 1.00 0.00 H +ATOM 724 O3' DC A 23 24.258 23.032 53.834 1.00 0.00 O +HETATM 725 P DG3 A 24 24.515 23.309 55.388 1.00 0.00 P +HETATM 726 OP1 DG3 A 24 24.804 22.026 56.051 1.00 0.00 O +HETATM 727 OP2 DG3 A 24 23.410 24.145 55.894 1.00 0.00 O +HETATM 728 O5' DG3 A 24 25.858 24.181 55.402 1.00 0.00 O +HETATM 729 C5' DG3 A 24 27.117 23.593 55.097 1.00 0.00 C +HETATM 730 H5' DG3 A 24 27.041 23.021 54.172 1.00 0.00 H +HETATM 731 H5'' DG3 A 24 27.399 22.910 55.898 1.00 0.00 H +HETATM 732 C4' DG3 A 24 28.225 24.635 54.919 1.00 0.00 C +HETATM 733 H4' DG3 A 24 29.162 24.099 54.771 1.00 0.00 H +HETATM 734 O4' DG3 A 24 28.023 25.461 53.777 1.00 0.00 O +HETATM 735 C1' DG3 A 24 28.468 26.781 54.062 1.00 0.00 C +HETATM 736 H1' DG3 A 24 29.265 27.072 53.378 1.00 0.00 H +HETATM 737 N9 DG3 A 24 27.334 27.718 53.876 1.00 0.00 N +HETATM 738 C8 DG3 A 24 26.041 27.612 54.324 1.00 0.00 C +HETATM 739 H8 DG3 A 24 25.709 26.772 54.916 1.00 0.00 H +HETATM 740 N7 DG3 A 24 25.249 28.576 53.925 1.00 0.00 N +HETATM 741 C5 DG3 A 24 26.111 29.436 53.229 1.00 0.00 C +HETATM 742 C6 DG3 A 24 25.889 30.712 52.593 1.00 0.00 C +HETATM 743 O6 DG3 A 24 24.852 31.372 52.488 1.00 0.00 O +HETATM 744 N1 DG3 A 24 27.027 31.248 52.032 1.00 0.00 N +HETATM 745 H1 DG3 A 24 26.959 32.159 51.600 1.00 0.00 H +HETATM 746 C2 DG3 A 24 28.236 30.647 52.062 1.00 0.00 C +HETATM 747 N2 DG3 A 24 29.226 31.309 51.535 1.00 0.00 N +HETATM 748 H21 DG3 A 24 29.086 32.259 51.225 1.00 0.00 H +HETATM 749 H22 DG3 A 24 30.157 30.924 51.609 1.00 0.00 H +HETATM 750 N3 DG3 A 24 28.500 29.475 52.632 1.00 0.00 N +HETATM 751 C4 DG3 A 24 27.389 28.915 53.202 1.00 0.00 C +HETATM 752 C3' DG3 A 24 28.376 25.560 56.132 1.00 0.00 C +HETATM 753 H3' DG3 A 24 27.398 25.814 56.541 1.00 0.00 H +HETATM 754 C2' DG3 A 24 29.004 26.789 55.496 1.00 0.00 C +HETATM 755 H2' DG3 A 24 28.709 27.690 56.034 1.00 0.00 H +HETATM 756 H2'' DG3 A 24 30.090 26.699 55.477 1.00 0.00 H +HETATM 757 O3' DG3 A 24 29.226 25.023 57.134 1.00 0.00 O +HETATM 758 HO3' DG3 A 24 30.055 24.751 56.733 1.00 0.00 H +HETATM 759 O HOH A 25 27.298 37.914 52.445 1.00 0.00 O +HETATM 760 H1 HOH A 25 28.056 37.839 51.865 1.00 0.00 H +HETATM 761 H2 HOH A 25 27.564 37.463 53.246 1.00 0.00 H +HETATM 762 O HOH A 26 22.852 34.000 48.600 1.00 0.00 O +HETATM 763 H1 HOH A 26 23.552 33.933 47.951 1.00 0.00 H +HETATM 764 H2 HOH A 26 22.360 34.780 48.341 1.00 0.00 H +HETATM 765 O HOH A 27 24.996 33.632 46.916 1.00 0.00 O +HETATM 766 H1 HOH A 27 25.530 33.118 47.520 1.00 0.00 H +HETATM 767 H2 HOH A 27 24.785 33.025 46.206 1.00 0.00 H +HETATM 768 O HOH A 28 23.714 35.478 52.907 1.00 0.00 O +HETATM 769 H1 HOH A 28 24.189 34.900 52.310 1.00 0.00 H +HETATM 770 H2 HOH A 28 23.899 36.360 52.584 1.00 0.00 H +HETATM 771 O HOH A 29 24.553 37.935 51.918 1.00 0.00 O +HETATM 772 H1 HOH A 29 25.493 37.756 51.921 1.00 0.00 H +HETATM 773 H2 HOH A 29 24.475 38.813 52.291 1.00 0.00 H +HETATM 774 O HOH A 30 21.573 36.275 47.831 1.00 0.00 O +HETATM 775 H1 HOH A 30 22.016 36.794 48.502 1.00 0.00 H +HETATM 776 H2 HOH A 30 20.691 36.644 47.787 1.00 0.00 H +HETATM 777 O HOH A 31 22.633 37.632 49.891 1.00 0.00 O +HETATM 778 H1 HOH A 31 23.283 37.781 50.578 1.00 0.00 H +HETATM 779 H2 HOH A 31 21.881 38.163 50.155 1.00 0.00 H +HETATM 780 O HOH A 32 25.679 40.283 53.047 1.00 0.00 O +HETATM 781 H1 HOH A 32 26.374 39.626 53.016 1.00 0.00 H +HETATM 782 H2 HOH A 32 25.619 40.525 53.971 1.00 0.00 H +HETATM 783 O HOH A 33 30.310 34.072 42.426 1.00 0.00 O +HETATM 784 H1 HOH A 33 30.948 34.377 41.780 1.00 0.00 H +HETATM 785 H2 HOH A 33 30.505 34.580 43.213 1.00 0.00 H +HETATM 786 O HOH A 34 24.836 35.527 40.859 1.00 0.00 O +HETATM 787 H1 HOH A 34 25.430 35.327 40.136 1.00 0.00 H +HETATM 788 H2 HOH A 34 24.515 36.409 40.669 1.00 0.00 H +HETATM 789 O HOH A 35 24.483 19.085 35.841 1.00 0.00 O +HETATM 790 H1 HOH A 35 24.394 18.939 34.899 1.00 0.00 H +HETATM 791 H2 HOH A 35 25.180 19.737 35.917 1.00 0.00 H +HETATM 792 O HOH A 36 17.466 23.468 41.912 1.00 0.00 O +HETATM 793 H1 HOH A 36 18.344 23.746 42.176 1.00 0.00 H +HETATM 794 H2 HOH A 36 17.152 24.174 41.347 1.00 0.00 H +HETATM 795 O HOH A 37 17.856 18.629 42.984 1.00 0.00 O +HETATM 796 H1 HOH A 37 18.538 18.986 43.554 1.00 0.00 H +HETATM 797 H2 HOH A 37 17.368 19.396 42.685 1.00 0.00 H +HETATM 798 O HOH A 38 17.442 27.836 37.618 1.00 0.00 O +HETATM 799 H1 HOH A 38 18.149 27.354 38.046 1.00 0.00 H +HETATM 800 H2 HOH A 38 17.847 28.213 36.837 1.00 0.00 H +HETATM 801 O HOH A 39 14.000 24.611 38.089 1.00 0.00 O +HETATM 802 H1 HOH A 39 14.320 25.440 38.445 1.00 0.00 H +HETATM 803 H2 HOH A 39 14.155 24.679 37.147 1.00 0.00 H +HETATM 804 O HOH A 40 19.206 17.239 41.016 1.00 0.00 O +HETATM 805 H1 HOH A 40 20.080 17.235 41.405 1.00 0.00 H +HETATM 806 H2 HOH A 40 18.642 17.607 41.696 1.00 0.00 H +HETATM 807 O HOH A 41 15.076 27.076 38.654 1.00 0.00 O +HETATM 808 H1 HOH A 41 15.851 27.449 38.236 1.00 0.00 H +HETATM 809 H2 HOH A 41 14.686 27.807 39.132 1.00 0.00 H +HETATM 810 O HOH A 42 16.932 25.513 40.193 1.00 0.00 O +HETATM 811 H1 HOH A 42 17.765 25.835 39.847 1.00 0.00 H +HETATM 812 H2 HOH A 42 16.268 26.040 39.750 1.00 0.00 H +HETATM 813 O HOH A 43 18.917 30.771 33.506 1.00 0.00 O +HETATM 814 H1 HOH A 43 19.607 30.750 32.843 1.00 0.00 H +HETATM 815 H2 HOH A 43 18.409 31.556 33.298 1.00 0.00 H +HETATM 816 O HOH A 44 30.744 35.563 44.666 1.00 0.00 O +HETATM 817 H1 HOH A 44 31.249 36.169 45.208 1.00 0.00 H +HETATM 818 H2 HOH A 44 29.838 35.686 44.951 1.00 0.00 H +HETATM 819 O HOH A 45 28.158 35.481 45.622 1.00 0.00 O +HETATM 820 H1 HOH A 45 28.227 34.686 46.151 1.00 0.00 H +HETATM 821 H2 HOH A 45 27.325 35.873 45.886 1.00 0.00 H +HETATM 822 O HOH A 46 16.666 23.968 29.840 1.00 0.00 O +HETATM 823 H1 HOH A 46 17.307 23.728 29.171 1.00 0.00 H +HETATM 824 H2 HOH A 46 15.939 24.349 29.348 1.00 0.00 H +HETATM 825 O HOH A 47 17.562 20.286 32.438 1.00 0.00 O +HETATM 826 H1 HOH A 47 17.838 20.260 33.354 1.00 0.00 H +HETATM 827 H2 HOH A 47 17.010 21.066 32.376 1.00 0.00 H +HETATM 828 O HOH A 48 24.467 19.161 32.844 1.00 0.00 O +HETATM 829 H1 HOH A 48 24.887 20.007 32.998 1.00 0.00 H +HETATM 830 H2 HOH A 48 24.094 19.235 31.966 1.00 0.00 H +HETATM 831 O HOH A 49 19.097 34.495 31.100 1.00 0.00 O +HETATM 832 H1 HOH A 49 19.882 34.175 30.656 1.00 0.00 H +HETATM 833 H2 HOH A 49 19.036 35.416 30.844 1.00 0.00 H +HETATM 834 O HOH A 50 26.078 37.329 29.669 1.00 0.00 O +HETATM 835 H1 HOH A 50 25.707 36.603 30.171 1.00 0.00 H +HETATM 836 H2 HOH A 50 25.537 38.083 29.902 1.00 0.00 H +HETATM 837 O HOH A 51 24.803 33.984 26.699 1.00 0.00 O +HETATM 838 H1 HOH A 51 25.158 33.571 25.912 1.00 0.00 H +HETATM 839 H2 HOH A 51 25.366 34.744 26.845 1.00 0.00 H +HETATM 840 O HOH A 52 19.627 20.904 28.068 1.00 0.00 O +HETATM 841 H1 HOH A 52 20.526 21.011 28.379 1.00 0.00 H +HETATM 842 H2 HOH A 52 19.205 20.366 28.738 1.00 0.00 H +HETATM 843 O HOH A 53 15.689 25.751 19.628 1.00 0.00 O +HETATM 844 H1 HOH A 53 15.951 25.868 18.715 1.00 0.00 H +HETATM 845 H2 HOH A 53 16.458 25.367 20.050 1.00 0.00 H +HETATM 846 O HOH A 54 26.515 36.073 27.252 1.00 0.00 O +HETATM 847 H1 HOH A 54 27.466 35.962 27.234 1.00 0.00 H +HETATM 848 H2 HOH A 54 26.348 36.586 28.042 1.00 0.00 H +HETATM 849 O HOH A 55 30.652 34.165 22.195 1.00 0.00 O +HETATM 850 H1 HOH A 55 30.629 33.503 21.503 1.00 0.00 H +HETATM 851 H2 HOH A 55 31.415 33.934 22.724 1.00 0.00 H +HETATM 852 O HOH A 56 32.271 33.702 18.453 1.00 0.00 O +HETATM 853 H1 HOH A 56 31.680 33.195 17.896 1.00 0.00 H +HETATM 854 H2 HOH A 56 32.137 33.346 19.331 1.00 0.00 H +HETATM 855 O HOH A 57 28.957 32.784 13.683 1.00 0.00 O +HETATM 856 H1 HOH A 57 28.632 32.836 14.582 1.00 0.00 H +HETATM 857 H2 HOH A 57 28.284 33.221 13.160 1.00 0.00 H +HETATM 858 O HOH A 58 38.375 28.616 44.350 1.00 0.00 O +HETATM 859 H1 HOH A 58 37.848 27.975 43.873 1.00 0.00 H +HETATM 860 H2 HOH A 58 37.780 29.350 44.504 1.00 0.00 H +HETATM 861 O HOH A 59 33.205 30.441 42.029 1.00 0.00 O +HETATM 862 H1 HOH A 59 33.661 30.343 42.865 1.00 0.00 H +HETATM 863 H2 HOH A 59 33.681 31.136 41.576 1.00 0.00 H +HETATM 864 O HOH A 60 27.736 33.292 42.182 1.00 0.00 O +HETATM 865 H1 HOH A 60 28.659 33.548 42.198 1.00 0.00 H +HETATM 866 H2 HOH A 60 27.691 32.604 41.517 1.00 0.00 H +HETATM 867 O HOH A 61 32.072 28.865 40.104 1.00 0.00 O +HETATM 868 H1 HOH A 61 32.449 28.030 40.382 1.00 0.00 H +HETATM 869 H2 HOH A 61 32.379 29.495 40.757 1.00 0.00 H +HETATM 870 O HOH A 62 29.709 30.086 38.919 1.00 0.00 O +HETATM 871 H1 HOH A 62 30.448 29.802 39.457 1.00 0.00 H +HETATM 872 H2 HOH A 62 29.074 30.432 39.548 1.00 0.00 H +HETATM 873 O HOH A 63 27.568 30.898 40.536 1.00 0.00 O +HETATM 874 H1 HOH A 63 26.797 30.755 39.986 1.00 0.00 H +HETATM 875 H2 HOH A 63 27.434 30.323 41.290 1.00 0.00 H +HETATM 876 O HOH A 64 28.140 22.371 51.024 1.00 0.00 O +HETATM 877 H1 HOH A 64 28.348 21.449 50.871 1.00 0.00 H +HETATM 878 H2 HOH A 64 27.476 22.579 50.368 1.00 0.00 H +HETATM 879 O HOH A 65 20.389 18.718 44.328 1.00 0.00 O +HETATM 880 H1 HOH A 65 20.799 18.248 43.602 1.00 0.00 H +HETATM 881 H2 HOH A 65 21.015 19.408 44.551 1.00 0.00 H +HETATM 882 O HOH A 66 28.989 24.855 37.888 1.00 0.00 O +HETATM 883 H1 HOH A 66 28.290 24.584 38.483 1.00 0.00 H +HETATM 884 H2 HOH A 66 29.071 25.798 38.027 1.00 0.00 H +HETATM 885 O HOH A 67 28.825 27.456 38.689 1.00 0.00 O +HETATM 886 H1 HOH A 67 28.936 27.401 39.638 1.00 0.00 H +HETATM 887 H2 HOH A 67 29.049 28.362 38.474 1.00 0.00 H +HETATM 888 O HOH A 68 22.513 23.057 43.384 1.00 0.00 O +HETATM 889 H1 HOH A 68 23.005 23.569 42.742 1.00 0.00 H +HETATM 890 H2 HOH A 68 22.358 23.664 44.107 1.00 0.00 H +HETATM 891 O HOH A 69 22.631 20.500 44.266 1.00 0.00 O +HETATM 892 H1 HOH A 69 23.006 20.065 43.500 1.00 0.00 H +HETATM 893 H2 HOH A 69 22.598 21.426 44.024 1.00 0.00 H +HETATM 894 O HOH A 70 24.595 15.631 41.526 1.00 0.00 O +HETATM 895 H1 HOH A 70 24.460 14.869 40.963 1.00 0.00 H +HETATM 896 H2 HOH A 70 24.200 16.358 41.044 1.00 0.00 H +HETATM 897 O HOH A 71 22.514 18.040 37.546 1.00 0.00 O +HETATM 898 H1 HOH A 71 23.254 18.331 37.013 1.00 0.00 H +HETATM 899 H2 HOH A 71 22.864 17.988 38.435 1.00 0.00 H +HETATM 900 O HOH A 72 20.164 24.046 42.167 1.00 0.00 O +HETATM 901 H1 HOH A 72 20.864 23.684 42.710 1.00 0.00 H +HETATM 902 H2 HOH A 72 20.433 23.852 41.269 1.00 0.00 H +HETATM 903 O HOH A 73 16.751 20.856 41.788 1.00 0.00 O +HETATM 904 H1 HOH A 73 17.099 20.740 40.904 1.00 0.00 H +HETATM 905 H2 HOH A 73 16.883 21.785 41.978 1.00 0.00 H +HETATM 906 O HOH A 74 26.126 21.382 35.945 1.00 0.00 O +HETATM 907 H1 HOH A 74 26.834 22.026 35.956 1.00 0.00 H +HETATM 908 H2 HOH A 74 25.440 21.771 36.487 1.00 0.00 H +HETATM 909 O HOH A 75 27.653 23.627 35.862 1.00 0.00 O +HETATM 910 H1 HOH A 75 28.256 23.988 36.512 1.00 0.00 H +HETATM 911 H2 HOH A 75 27.876 24.083 35.050 1.00 0.00 H +HETATM 912 O HOH A 76 19.283 26.373 39.046 1.00 0.00 O +HETATM 913 H1 HOH A 76 19.867 25.777 38.578 1.00 0.00 H +HETATM 914 H2 HOH A 76 19.868 27.012 39.454 1.00 0.00 H +HETATM 915 O HOH A 77 23.474 16.366 43.929 1.00 0.00 O +HETATM 916 H1 HOH A 77 24.017 15.994 43.234 1.00 0.00 H +HETATM 917 H2 HOH A 77 22.693 16.686 43.477 1.00 0.00 H +HETATM 918 O HOH A 78 13.531 21.812 38.086 1.00 0.00 O +HETATM 919 H1 HOH A 78 14.326 21.284 38.160 1.00 0.00 H +HETATM 920 H2 HOH A 78 13.833 22.715 38.186 1.00 0.00 H +HETATM 921 O HOH A 79 14.627 19.390 40.869 1.00 0.00 O +HETATM 922 H1 HOH A 79 15.214 19.877 41.448 1.00 0.00 H +HETATM 923 H2 HOH A 79 14.970 19.551 39.990 1.00 0.00 H +HETATM 924 O HOH A 80 18.631 19.863 34.901 1.00 0.00 O +HETATM 925 H1 HOH A 80 19.070 19.049 34.654 1.00 0.00 H +HETATM 926 H2 HOH A 80 18.230 19.670 35.749 1.00 0.00 H +HETATM 927 O HOH A 81 13.115 27.781 36.604 1.00 0.00 O +HETATM 928 H1 HOH A 81 13.218 27.149 35.893 1.00 0.00 H +HETATM 929 H2 HOH A 81 13.767 27.517 37.254 1.00 0.00 H +HETATM 930 O HOH A 82 18.740 28.745 35.426 1.00 0.00 O +HETATM 931 H1 HOH A 82 19.455 28.164 35.166 1.00 0.00 H +HETATM 932 H2 HOH A 82 18.820 29.499 34.842 1.00 0.00 H +HETATM 933 O HOH A 83 25.474 21.741 33.326 1.00 0.00 O +HETATM 934 H1 HOH A 83 25.776 21.607 34.225 1.00 0.00 H +HETATM 935 H2 HOH A 83 24.884 22.493 33.381 1.00 0.00 H +HETATM 936 O HOH A 84 15.999 22.517 32.112 1.00 0.00 O +HETATM 937 H1 HOH A 84 16.197 23.108 31.385 1.00 0.00 H +HETATM 938 H2 HOH A 84 15.398 23.014 32.668 1.00 0.00 H +HETATM 939 O HOH A 85 20.886 30.588 31.647 1.00 0.00 O +HETATM 940 H1 HOH A 85 20.830 30.112 30.819 1.00 0.00 H +HETATM 941 H2 HOH A 85 21.801 30.502 31.912 1.00 0.00 H +HETATM 942 O HOH A 86 23.753 19.797 30.229 1.00 0.00 O +HETATM 943 H1 HOH A 86 23.095 20.296 29.745 1.00 0.00 H +HETATM 944 H2 HOH A 86 24.564 19.930 29.738 1.00 0.00 H +HETATM 945 O HOH A 87 17.388 33.077 32.749 1.00 0.00 O +HETATM 946 H1 HOH A 87 17.958 33.555 32.146 1.00 0.00 H +HETATM 947 H2 HOH A 87 17.392 33.603 33.549 1.00 0.00 H +HETATM 948 O HOH A 88 13.555 32.743 27.995 1.00 0.00 O +HETATM 949 H1 HOH A 88 14.008 32.336 28.734 1.00 0.00 H +HETATM 950 H2 HOH A 88 14.257 33.028 27.411 1.00 0.00 H +HETATM 951 O HOH A 89 21.486 36.181 28.147 1.00 0.00 O +HETATM 952 H1 HOH A 89 22.301 36.226 27.648 1.00 0.00 H +HETATM 953 H2 HOH A 89 20.812 36.011 27.489 1.00 0.00 H +HETATM 954 O HOH A 90 23.024 32.374 28.037 1.00 0.00 O +HETATM 955 H1 HOH A 90 23.518 31.568 28.186 1.00 0.00 H +HETATM 956 H2 HOH A 90 23.629 32.943 27.561 1.00 0.00 H +HETATM 957 O HOH A 91 18.363 23.336 27.711 1.00 0.00 O +HETATM 958 H1 HOH A 91 18.729 22.464 27.863 1.00 0.00 H +HETATM 959 H2 HOH A 91 18.250 23.386 26.762 1.00 0.00 H +HETATM 960 O HOH A 92 20.808 37.407 24.557 1.00 0.00 O +HETATM 961 H1 HOH A 92 20.409 36.672 25.024 1.00 0.00 H +HETATM 962 H2 HOH A 92 20.817 38.120 25.195 1.00 0.00 H +HETATM 963 O HOH A 93 24.418 30.372 24.329 1.00 0.00 O +HETATM 964 H1 HOH A 93 24.209 29.547 23.891 1.00 0.00 H +HETATM 965 H2 HOH A 93 23.591 30.651 24.723 1.00 0.00 H +HETATM 966 O HOH A 94 17.163 26.503 23.150 1.00 0.00 O +HETATM 967 H1 HOH A 94 17.892 27.083 23.371 1.00 0.00 H +HETATM 968 H2 HOH A 94 17.020 25.986 23.943 1.00 0.00 H +HETATM 969 O HOH A 95 17.951 25.027 20.961 1.00 0.00 O +HETATM 970 H1 HOH A 95 18.899 25.087 20.843 1.00 0.00 H +HETATM 971 H2 HOH A 95 17.764 25.605 21.701 1.00 0.00 H +HETATM 972 O HOH A 96 18.488 23.470 24.947 1.00 0.00 O +HETATM 973 H1 HOH A 96 19.178 24.115 24.789 1.00 0.00 H +HETATM 974 H2 HOH A 96 18.233 23.173 24.074 1.00 0.00 H +HETATM 975 O HOH A 97 23.124 37.225 23.016 1.00 0.00 O +HETATM 976 H1 HOH A 97 23.049 36.511 22.383 1.00 0.00 H +HETATM 977 H2 HOH A 97 22.328 37.161 23.544 1.00 0.00 H +HETATM 978 O HOH A 98 19.548 32.485 18.805 1.00 0.00 O +HETATM 979 H1 HOH A 98 19.000 33.188 18.456 1.00 0.00 H +HETATM 980 H2 HOH A 98 20.373 32.914 19.032 1.00 0.00 H +HETATM 981 O HOH A 99 18.382 30.115 19.528 1.00 0.00 O +HETATM 982 H1 HOH A 99 18.850 30.897 19.236 1.00 0.00 H +HETATM 983 H2 HOH A 99 18.014 30.359 20.378 1.00 0.00 H +HETATM 984 O HOH A 100 32.065 31.033 15.795 1.00 0.00 O +HETATM 985 H1 HOH A 100 31.571 30.967 14.978 1.00 0.00 H +HETATM 986 H2 HOH A 100 31.454 31.434 16.413 1.00 0.00 H +HETATM 987 O HOH A 101 30.699 32.190 20.254 1.00 0.00 O +HETATM 988 H1 HOH A 101 30.403 32.166 19.344 1.00 0.00 H +HETATM 989 H2 HOH A 101 30.505 31.316 20.592 1.00 0.00 H +HETATM 990 O HOH A 102 30.815 30.868 13.221 1.00 0.00 O +HETATM 991 H1 HOH A 102 30.640 30.491 12.358 1.00 0.00 H +HETATM 992 H2 HOH A 102 30.060 31.431 13.393 1.00 0.00 H +HETATM 993 O HOH A 103 21.787 29.098 13.797 1.00 0.00 O +HETATM 994 H1 HOH A 103 22.319 29.042 14.591 1.00 0.00 H +HETATM 995 H2 HOH A 103 21.820 30.022 13.552 1.00 0.00 H +HETATM 996 O HOH A 104 21.240 35.232 45.328 1.00 0.00 O +HETATM 997 H1 HOH A 104 21.759 34.429 45.290 1.00 0.00 H +HETATM 998 H2 HOH A 104 21.464 35.622 46.173 1.00 0.00 H +HETATM 999 O HOH A 105 25.712 36.267 46.434 1.00 0.00 O +HETATM 1000 H1 HOH A 105 24.947 36.765 46.148 1.00 0.00 H +HETATM 1001 H2 HOH A 105 25.374 35.389 46.610 1.00 0.00 H +HETATM 1002 O HOH A 106 27.608 36.134 42.948 1.00 0.00 O +HETATM 1003 H1 HOH A 106 27.814 35.888 43.850 1.00 0.00 H +HETATM 1004 H2 HOH A 106 27.422 35.304 42.510 1.00 0.00 H +HETATM 1005 O HOH A 107 18.844 31.159 49.782 1.00 0.00 O +HETATM 1006 H1 HOH A 107 19.700 31.379 49.414 1.00 0.00 H +HETATM 1007 H2 HOH A 107 18.360 30.777 49.050 1.00 0.00 H +HETATM 1008 O HOH A 108 26.334 35.171 38.609 1.00 0.00 O +HETATM 1009 H1 HOH A 108 27.146 34.664 38.615 1.00 0.00 H +HETATM 1010 H2 HOH A 108 26.133 35.290 37.681 1.00 0.00 H +HETATM 1011 O HOH A 109 21.701 20.868 14.487 1.00 0.00 O +HETATM 1012 H1 HOH A 109 22.170 21.202 15.252 1.00 0.00 H +HETATM 1013 H2 HOH A 109 21.175 20.144 14.826 1.00 0.00 H +HETATM 1014 O HOH A 110 22.985 14.575 16.227 1.00 0.00 O +HETATM 1015 H1 HOH A 110 22.487 14.302 16.998 1.00 0.00 H +HETATM 1016 H2 HOH A 110 22.607 15.421 15.986 1.00 0.00 H +HETATM 1017 O HOH A 111 18.978 27.282 15.478 1.00 0.00 O +HETATM 1018 H1 HOH A 111 19.744 27.149 16.038 1.00 0.00 H +HETATM 1019 H2 HOH A 111 18.252 26.899 15.971 1.00 0.00 H +HETATM 1020 O HOH A 112 16.781 26.436 17.091 1.00 0.00 O +HETATM 1021 H1 HOH A 112 16.138 26.384 16.383 1.00 0.00 H +HETATM 1022 H2 HOH A 112 16.779 27.357 17.350 1.00 0.00 H +HETATM 1023 O HOH A 113 20.472 17.426 21.708 1.00 0.00 O +HETATM 1024 H1 HOH A 113 19.809 16.766 21.912 1.00 0.00 H +HETATM 1025 H2 HOH A 113 20.965 17.052 20.979 1.00 0.00 H +HETATM 1026 O HOH A 114 18.221 22.642 22.350 1.00 0.00 O +HETATM 1027 H1 HOH A 114 19.054 22.374 21.962 1.00 0.00 H +HETATM 1028 H2 HOH A 114 17.922 23.366 21.799 1.00 0.00 H +HETATM 1029 O HOH A 115 26.170 13.415 21.576 1.00 0.00 O +HETATM 1030 H1 HOH A 115 26.338 14.235 22.040 1.00 0.00 H +HETATM 1031 H2 HOH A 115 26.361 13.615 20.660 1.00 0.00 H +HETATM 1032 O HOH A 116 25.256 18.101 26.300 1.00 0.00 O +HETATM 1033 H1 HOH A 116 25.244 17.667 25.446 1.00 0.00 H +HETATM 1034 H2 HOH A 116 26.174 18.074 26.570 1.00 0.00 H +HETATM 1035 O HOH A 117 19.304 20.840 25.396 1.00 0.00 O +HETATM 1036 H1 HOH A 117 19.410 20.734 26.341 1.00 0.00 H +HETATM 1037 H2 HOH A 117 18.942 21.720 25.293 1.00 0.00 H +HETATM 1038 O HOH A 118 26.019 20.742 28.886 1.00 0.00 O +HETATM 1039 H1 HOH A 118 26.307 21.187 29.683 1.00 0.00 H +HETATM 1040 H2 HOH A 118 25.987 21.433 28.224 1.00 0.00 H +HETATM 1041 O HOH A 119 22.261 21.690 28.652 1.00 0.00 O +HETATM 1042 H1 HOH A 119 22.733 22.101 27.927 1.00 0.00 H +HETATM 1043 H2 HOH A 119 22.300 22.334 29.359 1.00 0.00 H +HETATM 1044 O HOH A 120 33.993 21.008 24.331 1.00 0.00 O +HETATM 1045 H1 HOH A 120 33.387 20.747 25.024 1.00 0.00 H +HETATM 1046 H2 HOH A 120 33.449 21.060 23.545 1.00 0.00 H +HETATM 1047 O HOH A 121 35.318 29.375 26.554 1.00 0.00 O +HETATM 1048 H1 HOH A 121 34.833 28.931 27.249 1.00 0.00 H +HETATM 1049 H2 HOH A 121 35.284 30.301 26.791 1.00 0.00 H +HETATM 1050 O HOH A 122 34.703 28.597 30.650 1.00 0.00 O +HETATM 1051 H1 HOH A 122 35.520 28.108 30.741 1.00 0.00 H +HETATM 1052 H2 HOH A 122 34.406 28.404 29.761 1.00 0.00 H +HETATM 1053 O HOH A 123 32.642 27.149 31.963 1.00 0.00 O +HETATM 1054 H1 HOH A 123 32.536 26.691 31.129 1.00 0.00 H +HETATM 1055 H2 HOH A 123 33.327 27.796 31.795 1.00 0.00 H +HETATM 1056 O HOH A 124 25.774 32.697 24.491 1.00 0.00 O +HETATM 1057 H1 HOH A 124 25.305 31.863 24.454 1.00 0.00 H +HETATM 1058 H2 HOH A 124 26.488 32.598 23.861 1.00 0.00 H +HETATM 1059 O HOH A 125 29.194 23.537 31.311 1.00 0.00 O +HETATM 1060 H1 HOH A 125 30.002 23.305 30.854 1.00 0.00 H +HETATM 1061 H2 HOH A 125 28.870 24.309 30.848 1.00 0.00 H +HETATM 1062 O HOH A 126 26.838 22.169 31.010 1.00 0.00 O +HETATM 1063 H1 HOH A 126 27.698 22.517 31.245 1.00 0.00 H +HETATM 1064 H2 HOH A 126 26.423 21.969 31.849 1.00 0.00 H +HETATM 1065 O HOH A 127 29.262 35.703 27.315 1.00 0.00 O +HETATM 1066 H1 HOH A 127 29.454 35.146 28.069 1.00 0.00 H +HETATM 1067 H2 HOH A 127 29.542 35.188 26.558 1.00 0.00 H +HETATM 1068 O HOH A 128 29.904 33.225 33.690 1.00 0.00 O +HETATM 1069 H1 HOH A 128 30.774 33.407 34.046 1.00 0.00 H +HETATM 1070 H2 HOH A 128 30.066 32.977 32.779 1.00 0.00 H +HETATM 1071 O HOH A 129 21.389 33.917 29.660 1.00 0.00 O +HETATM 1072 H1 HOH A 129 21.874 33.250 29.174 1.00 0.00 H +HETATM 1073 H2 HOH A 129 21.446 34.701 29.114 1.00 0.00 H +HETATM 1074 O HOH A 130 30.175 26.825 33.207 1.00 0.00 O +HETATM 1075 H1 HOH A 130 31.041 27.053 32.869 1.00 0.00 H +HETATM 1076 H2 HOH A 130 29.990 27.495 33.864 1.00 0.00 H +HETATM 1077 O HOH A 131 28.287 24.942 33.550 1.00 0.00 O +HETATM 1078 H1 HOH A 131 28.430 24.409 32.768 1.00 0.00 H +HETATM 1079 H2 HOH A 131 28.935 25.643 33.484 1.00 0.00 H +HETATM 1080 O HOH A 132 21.173 38.060 32.207 1.00 0.00 O +HETATM 1081 H1 HOH A 132 22.055 37.700 32.116 1.00 0.00 H +HETATM 1082 H2 HOH A 132 20.917 37.843 33.104 1.00 0.00 H +HETATM 1083 O HOH A 133 26.083 35.297 35.861 1.00 0.00 O +HETATM 1084 H1 HOH A 133 27.025 35.138 35.791 1.00 0.00 H +HETATM 1085 H2 HOH A 133 25.835 35.641 35.003 1.00 0.00 H +HETATM 1086 O HOH A 134 28.734 28.546 34.985 1.00 0.00 O +HETATM 1087 H1 HOH A 134 28.045 28.381 35.629 1.00 0.00 H +HETATM 1088 H2 HOH A 134 28.264 28.689 34.164 1.00 0.00 H +HETATM 1089 O HOH A 135 20.382 35.657 38.638 1.00 0.00 O +HETATM 1090 H1 HOH A 135 20.056 35.638 37.738 1.00 0.00 H +HETATM 1091 H2 HOH A 135 19.692 35.237 39.151 1.00 0.00 H +HETATM 1092 O HOH A 136 20.725 37.414 34.835 1.00 0.00 O +HETATM 1093 H1 HOH A 136 21.606 37.269 35.180 1.00 0.00 H +HETATM 1094 H2 HOH A 136 20.160 36.870 35.384 1.00 0.00 H +HETATM 1095 O HOH A 137 17.454 37.470 37.112 1.00 0.00 O +HETATM 1096 H1 HOH A 137 18.119 36.859 36.794 1.00 0.00 H +HETATM 1097 H2 HOH A 137 16.677 36.927 37.249 1.00 0.00 H +HETATM 1098 O HOH A 138 23.184 36.371 35.783 1.00 0.00 O +HETATM 1099 H1 HOH A 138 24.015 36.202 36.226 1.00 0.00 H +HETATM 1100 H2 HOH A 138 23.250 35.889 34.958 1.00 0.00 H +HETATM 1101 O HOH A 139 13.876 29.122 39.941 1.00 0.00 O +HETATM 1102 H1 HOH A 139 12.947 29.186 40.164 1.00 0.00 H +HETATM 1103 H2 HOH A 139 14.290 29.829 40.435 1.00 0.00 H +HETATM 1104 O HOH A 140 13.154 32.760 37.188 1.00 0.00 O +HETATM 1105 H1 HOH A 140 12.787 31.883 37.301 1.00 0.00 H +HETATM 1106 H2 HOH A 140 13.207 32.876 36.239 1.00 0.00 H +HETATM 1107 O HOH A 141 19.147 33.621 42.607 1.00 0.00 O +HETATM 1108 H1 HOH A 141 18.936 34.404 43.117 1.00 0.00 H +HETATM 1109 H2 HOH A 141 18.296 33.265 42.352 1.00 0.00 H +HETATM 1110 O HOH A 142 21.873 24.820 45.284 1.00 0.00 O +HETATM 1111 H1 HOH A 142 21.422 25.078 46.088 1.00 0.00 H +HETATM 1112 H2 HOH A 142 22.001 25.640 44.807 1.00 0.00 H +HETATM 1113 O HOH A 143 23.565 33.735 42.489 1.00 0.00 O +HETATM 1114 H1 HOH A 143 24.223 34.250 42.023 1.00 0.00 H +HETATM 1115 H2 HOH A 143 22.753 34.230 42.382 1.00 0.00 H +HETATM 1116 O HOH A 144 17.648 30.118 47.420 1.00 0.00 O +HETATM 1117 H1 HOH A 144 17.064 29.366 47.321 1.00 0.00 H +HETATM 1118 H2 HOH A 144 17.567 30.595 46.594 1.00 0.00 H +HETATM 1119 O HOH A 145 24.442 24.648 48.046 1.00 0.00 O +HETATM 1120 H1 HOH A 145 23.733 24.415 48.646 1.00 0.00 H +HETATM 1121 H2 HOH A 145 24.137 25.446 47.614 1.00 0.00 H +HETATM 1122 O HOH A 146 19.920 32.222 44.821 1.00 0.00 O +HETATM 1123 H1 HOH A 146 20.850 32.292 45.037 1.00 0.00 H +HETATM 1124 H2 HOH A 146 19.810 32.781 44.052 1.00 0.00 H +HETATM 1125 O HOH A 147 22.686 32.885 44.982 1.00 0.00 O +HETATM 1126 H1 HOH A 147 23.135 32.079 45.239 1.00 0.00 H +HETATM 1127 H2 HOH A 147 23.095 33.134 44.154 1.00 0.00 H +HETATM 1128 O HOH A 148 15.312 23.929 48.688 1.00 0.00 O +HETATM 1129 H1 HOH A 148 15.484 24.529 47.962 1.00 0.00 H +HETATM 1130 H2 HOH A 148 14.364 23.968 48.812 1.00 0.00 H +HETATM 1131 O HOH A 149 17.593 22.508 49.346 1.00 0.00 O +HETATM 1132 H1 HOH A 149 17.976 22.955 50.101 1.00 0.00 H +HETATM 1133 H2 HOH A 149 16.805 23.012 49.143 1.00 0.00 H +HETATM 1134 O HOH A 150 20.422 27.072 54.853 1.00 0.00 O +HETATM 1135 H1 HOH A 150 21.072 27.651 54.455 1.00 0.00 H +HETATM 1136 H2 HOH A 150 20.040 26.598 54.114 1.00 0.00 H +HETATM 1137 O HOH A 151 21.338 31.762 48.830 1.00 0.00 O +HETATM 1138 H1 HOH A 151 21.775 32.613 48.801 1.00 0.00 H +HETATM 1139 H2 HOH A 151 21.488 31.385 47.963 1.00 0.00 H +HETATM 1140 O HOH A 152 26.343 20.290 57.178 1.00 0.00 O +HETATM 1141 H1 HOH A 152 25.710 19.583 57.301 1.00 0.00 H +HETATM 1142 H2 HOH A 152 25.854 20.972 56.717 1.00 0.00 H +HETATM 1143 O HOH A 153 22.383 26.392 56.790 1.00 0.00 O +HETATM 1144 H1 HOH A 153 22.784 25.563 56.526 1.00 0.00 H +HETATM 1145 H2 HOH A 153 21.603 26.466 56.240 1.00 0.00 H +HETATM 1146 O HOH A 154 22.408 28.773 53.907 1.00 0.00 O +HETATM 1147 H1 HOH A 154 23.339 28.648 53.721 1.00 0.00 H +HETATM 1148 H2 HOH A 154 22.190 29.605 53.488 1.00 0.00 H +HETATM 1149 O HOH A 155 22.113 31.272 52.722 1.00 0.00 O +HETATM 1150 H1 HOH A 155 23.059 31.295 52.580 1.00 0.00 H +HETATM 1151 H2 HOH A 155 21.880 32.177 52.930 1.00 0.00 H +HETATM 1152 O HOH A 156 44.543 42.843 61.215 1.00 0.00 O +HETATM 1153 H1 HOH A 156 44.874 41.964 61.401 1.00 0.00 H +HETATM 1154 H2 HOH A 156 44.570 42.911 60.261 1.00 0.00 H +HETATM 1155 O HOH A 157 42.528 44.276 62.399 1.00 0.00 O +HETATM 1156 H1 HOH A 157 42.620 43.975 63.303 1.00 0.00 H +HETATM 1157 H2 HOH A 157 43.206 43.802 61.918 1.00 0.00 H +HETATM 1158 O HOH A 158 37.354 46.359 64.347 1.00 0.00 O +HETATM 1159 H1 HOH A 158 37.610 45.483 64.636 1.00 0.00 H +HETATM 1160 H2 HOH A 158 37.752 46.948 64.987 1.00 0.00 H +HETATM 1161 O HOH A 159 35.840 48.561 63.524 1.00 0.00 O +HETATM 1162 H1 HOH A 159 35.590 48.360 62.622 1.00 0.00 H +HETATM 1163 H2 HOH A 159 36.307 47.780 63.822 1.00 0.00 H +HETATM 1164 O HOH A 160 36.147 40.766 57.431 1.00 0.00 O +HETATM 1165 H1 HOH A 160 35.346 40.284 57.635 1.00 0.00 H +HETATM 1166 H2 HOH A 160 36.223 40.711 56.478 1.00 0.00 H +HETATM 1167 O HOH A 161 35.321 43.953 63.109 1.00 0.00 O +HETATM 1168 H1 HOH A 161 35.547 43.068 63.397 1.00 0.00 H +HETATM 1169 H2 HOH A 161 35.257 43.886 62.156 1.00 0.00 H +HETATM 1170 O HOH A 162 42.806 46.908 61.829 1.00 0.00 O +HETATM 1171 H1 HOH A 162 42.628 45.996 62.060 1.00 0.00 H +HETATM 1172 H2 HOH A 162 43.636 47.107 62.261 1.00 0.00 H +HETATM 1173 O HOH A 163 36.273 38.911 65.874 1.00 0.00 O +HETATM 1174 H1 HOH A 163 36.595 38.247 66.483 1.00 0.00 H +HETATM 1175 H2 HOH A 163 35.456 39.220 66.265 1.00 0.00 H +HETATM 1176 O HOH A 164 45.637 40.790 63.882 1.00 0.00 O +HETATM 1177 H1 HOH A 164 45.259 40.140 64.475 1.00 0.00 H +HETATM 1178 H2 HOH A 164 45.477 40.439 63.007 1.00 0.00 H +HETATM 1179 O HOH A 165 38.508 39.773 58.315 1.00 0.00 O +HETATM 1180 H1 HOH A 165 38.717 40.387 59.020 1.00 0.00 H +HETATM 1181 H2 HOH A 165 37.641 40.042 58.012 1.00 0.00 H +HETATM 1182 O HOH A 166 36.138 41.582 64.301 1.00 0.00 O +HETATM 1183 H1 HOH A 166 36.717 42.152 64.807 1.00 0.00 H +HETATM 1184 H2 HOH A 166 36.091 40.774 64.812 1.00 0.00 H +HETATM 1185 O HOH A 167 39.375 42.068 63.517 1.00 0.00 O +HETATM 1186 H1 HOH A 167 38.976 41.276 63.876 1.00 0.00 H +HETATM 1187 H2 HOH A 167 40.243 41.789 63.226 1.00 0.00 H +HETATM 1188 O HOH A 168 39.252 36.826 65.830 1.00 0.00 O +HETATM 1189 H1 HOH A 168 38.534 36.752 66.459 1.00 0.00 H +HETATM 1190 H2 HOH A 168 38.917 36.414 65.034 1.00 0.00 H +HETATM 1191 O HOH A 169 46.168 45.736 58.355 1.00 0.00 O +HETATM 1192 H1 HOH A 169 45.489 46.365 58.112 1.00 0.00 H +HETATM 1193 H2 HOH A 169 46.167 45.740 59.312 1.00 0.00 H +HETATM 1194 O HOH A 170 40.312 47.389 65.168 1.00 0.00 O +HETATM 1195 H1 HOH A 170 39.601 47.877 65.585 1.00 0.00 H +HETATM 1196 H2 HOH A 170 40.318 47.701 64.263 1.00 0.00 H +HETATM 1197 O HOH A 171 38.636 39.739 64.691 1.00 0.00 O +HETATM 1198 H1 HOH A 171 39.376 39.398 65.194 1.00 0.00 H +HETATM 1199 H2 HOH A 171 37.863 39.384 65.131 1.00 0.00 H +HETATM 1200 O HOH A 172 37.960 48.376 66.210 1.00 0.00 O +HETATM 1201 H1 HOH A 172 37.319 48.157 66.886 1.00 0.00 H +HETATM 1202 H2 HOH A 172 37.682 49.232 65.885 1.00 0.00 H +HETATM 1203 O HOH A 173 34.714 47.613 55.903 1.00 0.00 O +HETATM 1204 H1 HOH A 173 34.567 47.994 55.038 1.00 0.00 H +HETATM 1205 H2 HOH A 173 35.571 47.947 56.169 1.00 0.00 H +HETATM 1206 O HOH A 174 41.957 37.462 60.655 1.00 0.00 O +HETATM 1207 H1 HOH A 174 42.231 36.560 60.493 1.00 0.00 H +HETATM 1208 H2 HOH A 174 41.088 37.524 60.258 1.00 0.00 H +HETATM 1209 O HOH A 175 46.751 45.356 64.537 1.00 0.00 O +HETATM 1210 H1 HOH A 175 46.281 44.582 64.847 1.00 0.00 H +HETATM 1211 H2 HOH A 175 47.669 45.086 64.516 1.00 0.00 H +HETATM 1212 O HOH A 176 44.590 43.461 58.490 1.00 0.00 O +HETATM 1213 H1 HOH A 176 43.701 43.776 58.326 1.00 0.00 H +HETATM 1214 H2 HOH A 176 45.132 44.250 58.462 1.00 0.00 H +HETATM 1215 O HOH A 177 44.154 40.122 57.277 1.00 0.00 O +HETATM 1216 H1 HOH A 177 43.395 40.611 56.958 1.00 0.00 H +HETATM 1217 H2 HOH A 177 44.904 40.674 57.056 1.00 0.00 H +HETATM 1218 O HOH A 178 39.717 44.341 61.934 1.00 0.00 O +HETATM 1219 H1 HOH A 178 39.509 43.526 62.391 1.00 0.00 H +HETATM 1220 H2 HOH A 178 40.670 44.413 61.996 1.00 0.00 H +HETATM 1221 O HOH A 179 40.415 48.103 62.504 1.00 0.00 O +HETATM 1222 H1 HOH A 179 41.289 47.769 62.301 1.00 0.00 H +HETATM 1223 H2 HOH A 179 39.957 48.099 61.663 1.00 0.00 H +HETATM 1224 O HOH A 180 37.948 43.657 65.299 1.00 0.00 O +HETATM 1225 H1 HOH A 180 38.451 43.291 64.573 1.00 0.00 H +HETATM 1226 H2 HOH A 180 38.532 43.590 66.054 1.00 0.00 H +HETATM 1227 O HOH A 181 50.312 45.131 56.343 1.00 0.00 O +HETATM 1228 H1 HOH A 181 50.537 46.038 56.548 1.00 0.00 H +HETATM 1229 H2 HOH A 181 51.145 44.727 56.099 1.00 0.00 H +HETATM 1230 O HOH A 182 36.745 43.014 58.822 1.00 0.00 O +HETATM 1231 H1 HOH A 182 36.835 43.660 58.122 1.00 0.00 H +HETATM 1232 H2 HOH A 182 36.493 42.207 58.373 1.00 0.00 H +HETATM 1233 O HOH A 183 33.654 46.974 65.747 1.00 0.00 O +HETATM 1234 H1 HOH A 183 33.624 47.078 64.796 1.00 0.00 H +HETATM 1235 H2 HOH A 183 34.175 46.183 65.885 1.00 0.00 H +HETATM 1236 O HOH A 184 35.261 47.456 61.054 1.00 0.00 O +HETATM 1237 H1 HOH A 184 35.073 47.776 60.172 1.00 0.00 H +HETATM 1238 H2 HOH A 184 36.063 46.943 60.957 1.00 0.00 H +HETATM 1239 O HOH A 185 35.390 48.457 67.323 1.00 0.00 O +HETATM 1240 H1 HOH A 185 34.708 47.986 66.845 1.00 0.00 H +HETATM 1241 H2 HOH A 185 35.500 49.276 66.839 1.00 0.00 H +HETATM 1242 O HOH A 186 38.653 38.481 62.157 1.00 0.00 O +HETATM 1243 H1 HOH A 186 38.003 39.113 61.850 1.00 0.00 H +HETATM 1244 H2 HOH A 186 38.932 38.819 63.008 1.00 0.00 H +HETATM 1245 O HOH A 187 41.709 37.249 57.332 1.00 0.00 O +HETATM 1246 H1 HOH A 187 40.979 37.285 57.951 1.00 0.00 H +HETATM 1247 H2 HOH A 187 41.840 36.315 57.170 1.00 0.00 H +HETATM 1248 O HOH A 188 41.843 38.608 63.132 1.00 0.00 O +HETATM 1249 H1 HOH A 188 41.873 39.546 62.947 1.00 0.00 H +HETATM 1250 H2 HOH A 188 41.821 38.194 62.270 1.00 0.00 H +HETATM 1251 O HOH A 189 38.754 41.679 60.212 1.00 0.00 O +HETATM 1252 H1 HOH A 189 38.212 41.313 60.911 1.00 0.00 H +HETATM 1253 H2 HOH A 189 38.211 42.364 59.823 1.00 0.00 H +HETATM 1254 O HOH A 190 46.078 42.071 56.681 1.00 0.00 O +HETATM 1255 H1 HOH A 190 45.544 42.481 57.361 1.00 0.00 H +HETATM 1256 H2 HOH A 190 46.789 42.692 56.527 1.00 0.00 H +HETATM 1257 O HOH A 191 45.045 40.025 61.307 1.00 0.00 O +HETATM 1258 H1 HOH A 191 44.208 40.011 60.842 1.00 0.00 H +HETATM 1259 H2 HOH A 191 45.524 39.271 60.961 1.00 0.00 H +HETATM 1260 O HOH A 192 33.656 37.659 62.309 1.00 0.00 O +HETATM 1261 H1 HOH A 192 33.178 38.255 62.886 1.00 0.00 H +HETATM 1262 H2 HOH A 192 34.349 37.295 62.861 1.00 0.00 H +HETATM 1263 O HOH A 193 33.757 40.035 53.419 1.00 0.00 O +HETATM 1264 H1 HOH A 193 33.531 40.373 54.285 1.00 0.00 H +HETATM 1265 H2 HOH A 193 33.399 40.680 52.809 1.00 0.00 H +HETATM 1266 O HOH A 194 45.462 43.065 65.272 1.00 0.00 O +HETATM 1267 H1 HOH A 194 44.517 43.163 65.154 1.00 0.00 H +HETATM 1268 H2 HOH A 194 45.689 42.293 64.755 1.00 0.00 H +HETATM 1269 O HOH A 195 41.890 41.304 62.726 1.00 0.00 O +HETATM 1270 H1 HOH A 195 42.007 41.738 61.881 1.00 0.00 H +HETATM 1271 H2 HOH A 195 42.426 41.813 63.334 1.00 0.00 H +HETATM 1272 O HOH A 196 36.843 40.553 61.806 1.00 0.00 O +HETATM 1273 H1 HOH A 196 36.547 40.911 62.643 1.00 0.00 H +HETATM 1274 H2 HOH A 196 36.040 40.263 61.373 1.00 0.00 H +HETATM 1275 O HOH A 197 42.129 41.908 56.659 1.00 0.00 O +HETATM 1276 H1 HOH A 197 41.968 42.642 57.252 1.00 0.00 H +HETATM 1277 H2 HOH A 197 42.608 42.293 55.925 1.00 0.00 H +HETATM 1278 O HOH A 198 44.509 39.127 65.733 1.00 0.00 O +HETATM 1279 H1 HOH A 198 44.223 39.513 66.561 1.00 0.00 H +HETATM 1280 H2 HOH A 198 43.898 38.406 65.582 1.00 0.00 H +HETATM 1281 O HOH A 199 43.593 43.114 54.718 1.00 0.00 O +HETATM 1282 H1 HOH A 199 44.201 42.505 54.300 1.00 0.00 H +HETATM 1283 H2 HOH A 199 44.123 43.887 54.911 1.00 0.00 H +HETATM 1284 O HOH A 200 42.730 42.994 64.869 1.00 0.00 O +HETATM 1285 H1 HOH A 200 42.407 42.307 65.451 1.00 0.00 H +HETATM 1286 H2 HOH A 200 42.356 43.802 65.220 1.00 0.00 H +HETATM 1287 O HOH A 201 34.699 39.412 60.535 1.00 0.00 O +HETATM 1288 H1 HOH A 201 34.306 38.789 61.145 1.00 0.00 H +HETATM 1289 H2 HOH A 201 35.050 38.868 59.830 1.00 0.00 H +HETATM 1290 O HOH A 202 39.813 43.254 67.299 1.00 0.00 O +HETATM 1291 H1 HOH A 202 39.825 43.246 68.256 1.00 0.00 H +HETATM 1292 H2 HOH A 202 40.424 42.562 67.045 1.00 0.00 H +HETATM 1293 O HOH A 203 38.338 46.586 57.460 1.00 0.00 O +HETATM 1294 H1 HOH A 203 37.689 45.922 57.226 1.00 0.00 H +HETATM 1295 H2 HOH A 203 39.148 46.285 57.048 1.00 0.00 H +HETATM 1296 O HOH A 204 44.519 37.493 57.680 1.00 0.00 O +HETATM 1297 H1 HOH A 204 43.616 37.183 57.612 1.00 0.00 H +HETATM 1298 H2 HOH A 204 44.477 38.414 57.421 1.00 0.00 H +HETATM 1299 O HOH A 205 37.669 46.082 61.610 1.00 0.00 O +HETATM 1300 H1 HOH A 205 38.346 45.406 61.599 1.00 0.00 H +HETATM 1301 H2 HOH A 205 37.506 46.244 62.540 1.00 0.00 H +HETATM 1302 O HOH A 206 43.891 46.872 57.300 1.00 0.00 O +HETATM 1303 H1 HOH A 206 43.553 47.256 56.491 1.00 0.00 H +HETATM 1304 H2 HOH A 206 43.173 46.961 57.927 1.00 0.00 H +HETATM 1305 O HOH A 207 45.720 45.436 60.983 1.00 0.00 O +HETATM 1306 H1 HOH A 207 45.425 44.585 61.307 1.00 0.00 H +HETATM 1307 H2 HOH A 207 45.590 46.031 61.721 1.00 0.00 H +HETATM 1308 O HOH A 208 41.907 46.771 59.262 1.00 0.00 O +HETATM 1309 H1 HOH A 208 42.339 46.891 60.108 1.00 0.00 H +HETATM 1310 H2 HOH A 208 41.012 47.082 59.404 1.00 0.00 H +HETATM 1311 O HOH A 209 34.887 43.688 54.702 1.00 0.00 O +HETATM 1312 H1 HOH A 209 35.498 43.241 54.116 1.00 0.00 H +HETATM 1313 H2 HOH A 209 34.636 44.480 54.227 1.00 0.00 H +HETATM 1314 O HOH A 210 41.898 44.233 58.257 1.00 0.00 O +HETATM 1315 H1 HOH A 210 41.890 45.103 58.657 1.00 0.00 H +HETATM 1316 H2 HOH A 210 41.657 43.640 58.969 1.00 0.00 H +HETATM 1317 O HOH A 211 37.422 36.105 59.950 1.00 0.00 O +HETATM 1318 H1 HOH A 211 36.897 35.350 59.682 1.00 0.00 H +HETATM 1319 H2 HOH A 211 36.833 36.853 59.852 1.00 0.00 H +HETATM 1320 O HOH A 212 45.214 47.093 63.174 1.00 0.00 O +HETATM 1321 H1 HOH A 212 45.737 46.489 63.702 1.00 0.00 H +HETATM 1322 H2 HOH A 212 45.297 47.935 63.621 1.00 0.00 H +HETATM 1323 O HOH A 213 36.871 44.458 56.507 1.00 0.00 O +HETATM 1324 H1 HOH A 213 36.056 44.316 56.025 1.00 0.00 H +HETATM 1325 H2 HOH A 213 37.532 43.978 56.006 1.00 0.00 H +HETATM 1326 O HOH A 214 43.895 40.503 68.099 1.00 0.00 O +HETATM 1327 H1 HOH A 214 43.958 40.173 68.995 1.00 0.00 H +HETATM 1328 H2 HOH A 214 44.603 41.143 68.028 1.00 0.00 H +HETATM 1329 O HOH A 215 41.438 42.222 60.026 1.00 0.00 O +HETATM 1330 H1 HOH A 215 40.510 42.014 60.131 1.00 0.00 H +HETATM 1331 H2 HOH A 215 41.855 41.378 59.851 1.00 0.00 H +HETATM 1332 O HOH A 216 41.651 41.268 66.742 1.00 0.00 O +HETATM 1333 H1 HOH A 216 42.409 41.060 67.288 1.00 0.00 H +HETATM 1334 H2 HOH A 216 41.364 40.422 66.398 1.00 0.00 H +HETATM 1335 O HOH A 217 46.157 37.831 59.865 1.00 0.00 O +HETATM 1336 H1 HOH A 217 45.549 37.633 59.153 1.00 0.00 H +HETATM 1337 H2 HOH A 217 46.982 38.036 59.425 1.00 0.00 H +HETATM 1338 O HOH A 218 39.744 40.665 56.022 1.00 0.00 O +HETATM 1339 H1 HOH A 218 40.655 40.923 56.166 1.00 0.00 H +HETATM 1340 H2 HOH A 218 39.458 40.317 56.867 1.00 0.00 H +HETATM 1341 O HOH A 219 38.523 46.838 54.310 1.00 0.00 O +HETATM 1342 H1 HOH A 219 39.147 46.522 54.963 1.00 0.00 H +HETATM 1343 H2 HOH A 219 38.643 46.252 53.562 1.00 0.00 H +HETATM 1344 O HOH A 220 38.608 42.930 55.035 1.00 0.00 O +HETATM 1345 H1 HOH A 220 38.871 42.094 55.420 1.00 0.00 H +HETATM 1346 H2 HOH A 220 39.420 43.302 54.692 1.00 0.00 H +HETATM 1347 O HOH A 221 34.695 48.519 58.530 1.00 0.00 O +HETATM 1348 H1 HOH A 221 34.475 48.065 57.716 1.00 0.00 H +HETATM 1349 H2 HOH A 221 35.504 48.989 58.330 1.00 0.00 H +HETATM 1350 O HOH A 222 43.351 47.235 54.547 1.00 0.00 O +HETATM 1351 H1 HOH A 222 43.996 46.529 54.507 1.00 0.00 H +HETATM 1352 H2 HOH A 222 42.617 46.919 54.019 1.00 0.00 H +HETATM 1353 O HOH A 223 47.638 44.358 56.458 1.00 0.00 O +HETATM 1354 H1 HOH A 223 47.352 44.879 57.209 1.00 0.00 H +HETATM 1355 H2 HOH A 223 48.572 44.553 56.373 1.00 0.00 H +HETATM 1356 O HOH A 224 40.442 45.497 56.123 1.00 0.00 O +HETATM 1357 H1 HOH A 224 40.980 45.129 56.824 1.00 0.00 H +HETATM 1358 H2 HOH A 224 40.668 44.980 55.350 1.00 0.00 H +HETATM 1359 O HOH A 225 45.173 45.209 55.387 1.00 0.00 O +HETATM 1360 H1 HOH A 225 46.074 44.939 55.562 1.00 0.00 H +HETATM 1361 H2 HOH A 225 44.927 45.734 56.149 1.00 0.00 H +HETATM 1362 O HOH A 226 41.039 38.831 65.738 1.00 0.00 O +HETATM 1363 H1 HOH A 226 41.387 38.711 64.854 1.00 0.00 H +HETATM 1364 H2 HOH A 226 40.583 38.012 65.929 1.00 0.00 H +HETATM 1365 O HOH A 227 41.481 45.077 65.893 1.00 0.00 O +HETATM 1366 H1 HOH A 227 40.793 44.732 66.463 1.00 0.00 H +HETATM 1367 H2 HOH A 227 41.166 45.944 65.636 1.00 0.00 H +HETATM 1368 O HOH A 228 45.890 42.307 67.869 1.00 0.00 O +HETATM 1369 H1 HOH A 228 45.739 42.628 66.980 1.00 0.00 H +HETATM 1370 H2 HOH A 228 46.779 42.594 68.079 1.00 0.00 H +HETATM 1371 O HOH A 229 41.041 43.749 54.112 1.00 0.00 O +HETATM 1372 H1 HOH A 229 41.949 43.510 54.299 1.00 0.00 H +HETATM 1373 H2 HOH A 229 40.957 43.644 53.164 1.00 0.00 H +HETATM 1374 O HOH A 230 46.100 35.967 55.976 1.00 0.00 O +HETATM 1375 H1 HOH A 230 45.847 35.071 56.201 1.00 0.00 H +HETATM 1376 H2 HOH A 230 45.600 36.515 56.580 1.00 0.00 H +HETATM 1377 O HOH A 231 38.633 39.383 53.904 1.00 0.00 O +HETATM 1378 H1 HOH A 231 39.350 38.884 53.514 1.00 0.00 H +HETATM 1379 H2 HOH A 231 39.041 39.868 54.621 1.00 0.00 H +HETATM 1380 O HOH A 232 42.077 38.705 55.040 1.00 0.00 O +HETATM 1381 H1 HOH A 232 41.478 38.283 54.424 1.00 0.00 H +HETATM 1382 H2 HOH A 232 41.949 38.230 55.861 1.00 0.00 H +HETATM 1383 O HOH A 233 37.229 49.186 53.919 1.00 0.00 O +HETATM 1384 H1 HOH A 233 36.317 48.951 53.748 1.00 0.00 H +HETATM 1385 H2 HOH A 233 37.676 48.347 54.033 1.00 0.00 H +HETATM 1386 O HOH A 234 39.302 47.425 59.896 1.00 0.00 O +HETATM 1387 H1 HOH A 234 38.708 46.996 60.511 1.00 0.00 H +HETATM 1388 H2 HOH A 234 38.920 47.255 59.035 1.00 0.00 H +HETATM 1389 O HOH A 235 34.688 43.644 60.515 1.00 0.00 O +HETATM 1390 H1 HOH A 235 34.090 44.040 59.881 1.00 0.00 H +HETATM 1391 H2 HOH A 235 35.462 43.412 60.001 1.00 0.00 H +HETATM 1392 O HOH A 236 35.106 44.656 65.718 1.00 0.00 O +HETATM 1393 H1 HOH A 236 35.940 44.495 66.159 1.00 0.00 H +HETATM 1394 H2 HOH A 236 35.296 44.519 64.790 1.00 0.00 H +HETATM 1395 O HOH A 237 33.315 41.565 55.696 1.00 0.00 O +HETATM 1396 H1 HOH A 237 32.721 41.911 56.361 1.00 0.00 H +HETATM 1397 H2 HOH A 237 33.838 42.320 55.425 1.00 0.00 H +HETATM 1398 O HOH A 238 36.219 40.297 54.789 1.00 0.00 O +HETATM 1399 H1 HOH A 238 37.009 40.007 54.334 1.00 0.00 H +HETATM 1400 H2 HOH A 238 35.511 40.139 54.165 1.00 0.00 H +HETATM 1401 O HOH A 239 37.224 36.989 54.187 1.00 0.00 O +HETATM 1402 H1 HOH A 239 37.300 37.066 55.138 1.00 0.00 H +HETATM 1403 H2 HOH A 239 37.546 37.826 53.853 1.00 0.00 H +HETATM 1404 O HOH A 240 35.742 36.871 63.934 1.00 0.00 O +HETATM 1405 H1 HOH A 240 35.928 37.588 64.541 1.00 0.00 H +HETATM 1406 H2 HOH A 240 36.602 36.510 63.719 1.00 0.00 H +HETATM 1407 O HOH A 241 37.106 36.952 67.578 1.00 0.00 O +HETATM 1408 H1 HOH A 241 37.165 36.991 68.532 1.00 0.00 H +HETATM 1409 H2 HOH A 241 36.695 36.106 67.398 1.00 0.00 H +HETATM 1410 O HOH A 242 46.009 36.938 64.705 1.00 0.00 O +HETATM 1411 H1 HOH A 242 45.076 36.741 64.615 1.00 0.00 H +HETATM 1412 H2 HOH A 242 46.033 37.804 65.112 1.00 0.00 H +HETATM 1413 O HOH A 243 36.105 50.407 65.452 1.00 0.00 O +HETATM 1414 H1 HOH A 243 35.973 51.276 65.071 1.00 0.00 H +HETATM 1415 H2 HOH A 243 35.959 49.802 64.724 1.00 0.00 H +HETATM 1416 O HOH A 244 43.282 36.816 64.576 1.00 0.00 O +HETATM 1417 H1 HOH A 244 42.792 37.398 63.995 1.00 0.00 H +HETATM 1418 H2 HOH A 244 42.877 35.957 64.453 1.00 0.00 H +HETATM 1419 O HOH A 245 35.620 37.801 58.525 1.00 0.00 O +HETATM 1420 H1 HOH A 245 36.290 37.557 57.887 1.00 0.00 H +HETATM 1421 H2 HOH A 245 34.914 38.177 58.000 1.00 0.00 H +HETATM 1422 O HOH A 246 42.809 39.884 59.711 1.00 0.00 O +HETATM 1423 H1 HOH A 246 43.219 39.804 58.850 1.00 0.00 H +HETATM 1424 H2 HOH A 246 42.535 38.993 59.929 1.00 0.00 H +HETATM 1425 O HOH A 247 46.090 35.284 61.072 1.00 0.00 O +HETATM 1426 H1 HOH A 247 46.622 35.273 61.867 1.00 0.00 H +HETATM 1427 H2 HOH A 247 46.108 36.197 60.785 1.00 0.00 H +HETATM 1428 O HOH A 248 37.746 37.420 56.826 1.00 0.00 O +HETATM 1429 H1 HOH A 248 38.357 36.689 56.924 1.00 0.00 H +HETATM 1430 H2 HOH A 248 38.212 38.172 57.191 1.00 0.00 H +HETATM 1431 O HOH A 249 39.694 37.509 59.218 1.00 0.00 O +HETATM 1432 H1 HOH A 249 38.982 36.988 59.588 1.00 0.00 H +HETATM 1433 H2 HOH A 249 39.292 38.353 59.012 1.00 0.00 H +HETATM 1434 O HOH A 250 36.967 48.852 56.799 1.00 0.00 O +HETATM 1435 H1 HOH A 250 37.372 49.243 56.025 1.00 0.00 H +HETATM 1436 H2 HOH A 250 37.564 48.149 57.052 1.00 0.00 H +HETATM 1437 O HOH A 251 44.466 43.616 42.467 1.00 0.00 O +HETATM 1438 H1 HOH A 251 44.150 43.343 41.606 1.00 0.00 H +HETATM 1439 H2 HOH A 251 44.878 42.831 42.830 1.00 0.00 H +HETATM 1440 O HOH A 252 42.971 45.600 43.610 1.00 0.00 O +HETATM 1441 H1 HOH A 252 42.346 45.099 44.135 1.00 0.00 H +HETATM 1442 H2 HOH A 252 43.488 44.935 43.155 1.00 0.00 H +HETATM 1443 O HOH A 253 37.596 46.326 45.817 1.00 0.00 O +HETATM 1444 H1 HOH A 253 36.752 45.983 46.112 1.00 0.00 H +HETATM 1445 H2 HOH A 253 38.200 46.123 46.532 1.00 0.00 H +HETATM 1446 O HOH A 254 39.433 50.666 46.486 1.00 0.00 O +HETATM 1447 H1 HOH A 254 39.674 49.919 45.938 1.00 0.00 H +HETATM 1448 H2 HOH A 254 39.489 51.421 45.901 1.00 0.00 H +HETATM 1449 O HOH A 255 35.844 41.378 38.647 1.00 0.00 O +HETATM 1450 H1 HOH A 255 35.046 40.891 38.852 1.00 0.00 H +HETATM 1451 H2 HOH A 255 35.848 41.441 37.692 1.00 0.00 H +HETATM 1452 O HOH A 256 34.815 43.564 44.404 1.00 0.00 O +HETATM 1453 H1 HOH A 256 35.276 42.726 44.454 1.00 0.00 H +HETATM 1454 H2 HOH A 256 34.930 43.847 43.497 1.00 0.00 H +HETATM 1455 O HOH A 257 42.932 48.289 43.900 1.00 0.00 O +HETATM 1456 H1 HOH A 257 42.934 47.340 43.776 1.00 0.00 H +HETATM 1457 H2 HOH A 257 43.606 48.446 44.562 1.00 0.00 H +HETATM 1458 O HOH A 258 34.670 39.894 46.847 1.00 0.00 O +HETATM 1459 H1 HOH A 258 34.520 38.979 47.083 1.00 0.00 H +HETATM 1460 H2 HOH A 258 34.557 40.375 47.667 1.00 0.00 H +HETATM 1461 O HOH A 259 45.465 41.274 43.514 1.00 0.00 O +HETATM 1462 H1 HOH A 259 45.739 40.510 44.021 1.00 0.00 H +HETATM 1463 H2 HOH A 259 45.850 41.138 42.648 1.00 0.00 H +HETATM 1464 O HOH A 260 37.817 39.891 39.826 1.00 0.00 O +HETATM 1465 H1 HOH A 260 37.573 39.965 40.748 1.00 0.00 H +HETATM 1466 H2 HOH A 260 37.151 40.396 39.360 1.00 0.00 H +HETATM 1467 O HOH A 261 36.088 41.157 44.848 1.00 0.00 O +HETATM 1468 H1 HOH A 261 36.935 41.267 45.280 1.00 0.00 H +HETATM 1469 H2 HOH A 261 35.533 40.746 45.511 1.00 0.00 H +HETATM 1470 O HOH A 262 40.813 42.009 44.764 1.00 0.00 O +HETATM 1471 H1 HOH A 262 41.379 42.662 45.175 1.00 0.00 H +HETATM 1472 H2 HOH A 262 41.418 41.403 44.337 1.00 0.00 H +HETATM 1473 O HOH A 263 38.900 37.433 48.320 1.00 0.00 O +HETATM 1474 H1 HOH A 263 38.246 37.679 47.666 1.00 0.00 H +HETATM 1475 H2 HOH A 263 38.475 36.750 48.839 1.00 0.00 H +HETATM 1476 O HOH A 264 45.830 45.904 38.979 1.00 0.00 O +HETATM 1477 H1 HOH A 264 45.185 46.605 38.884 1.00 0.00 H +HETATM 1478 H2 HOH A 264 45.966 45.830 39.923 1.00 0.00 H +HETATM 1479 O HOH A 265 41.445 46.979 48.818 1.00 0.00 O +HETATM 1480 H1 HOH A 265 42.030 46.874 49.568 1.00 0.00 H +HETATM 1481 H2 HOH A 265 41.174 47.896 48.851 1.00 0.00 H +HETATM 1482 O HOH A 266 36.814 38.015 46.635 1.00 0.00 O +HETATM 1483 H1 HOH A 266 36.542 38.931 46.687 1.00 0.00 H +HETATM 1484 H2 HOH A 266 36.035 37.519 46.885 1.00 0.00 H +HETATM 1485 O HOH A 267 40.578 49.575 48.934 1.00 0.00 O +HETATM 1486 H1 HOH A 267 39.676 49.802 49.162 1.00 0.00 H +HETATM 1487 H2 HOH A 267 40.711 49.962 48.069 1.00 0.00 H +HETATM 1488 O HOH A 268 34.840 47.276 37.576 1.00 0.00 O +HETATM 1489 H1 HOH A 268 34.741 47.932 36.886 1.00 0.00 H +HETATM 1490 H2 HOH A 268 34.988 47.786 38.372 1.00 0.00 H +HETATM 1491 O HOH A 269 40.868 37.398 43.317 1.00 0.00 O +HETATM 1492 H1 HOH A 269 40.984 36.535 42.921 1.00 0.00 H +HETATM 1493 H2 HOH A 269 39.965 37.397 43.634 1.00 0.00 H +HETATM 1494 O HOH A 270 47.390 45.796 48.539 1.00 0.00 O +HETATM 1495 H1 HOH A 270 48.132 45.780 47.935 1.00 0.00 H +HETATM 1496 H2 HOH A 270 47.042 46.684 48.467 1.00 0.00 H +HETATM 1497 O HOH A 271 43.407 43.030 40.004 1.00 0.00 O +HETATM 1498 H1 HOH A 271 42.618 42.519 40.184 1.00 0.00 H +HETATM 1499 H2 HOH A 271 43.094 43.930 39.913 1.00 0.00 H +HETATM 1500 O HOH A 272 43.743 40.449 37.296 1.00 0.00 O +HETATM 1501 H1 HOH A 272 42.937 40.961 37.372 1.00 0.00 H +HETATM 1502 H2 HOH A 272 44.424 41.023 37.646 1.00 0.00 H +HETATM 1503 O HOH A 273 39.632 44.080 43.374 1.00 0.00 O +HETATM 1504 H1 HOH A 273 39.294 43.547 42.655 1.00 0.00 H +HETATM 1505 H2 HOH A 273 40.025 43.449 43.976 1.00 0.00 H +HETATM 1506 O HOH A 274 40.300 48.784 44.719 1.00 0.00 O +HETATM 1507 H1 HOH A 274 39.824 48.123 44.215 1.00 0.00 H +HETATM 1508 H2 HOH A 274 41.209 48.692 44.436 1.00 0.00 H +HETATM 1509 O HOH A 275 38.468 41.378 46.049 1.00 0.00 O +HETATM 1510 H1 HOH A 275 39.273 41.485 45.541 1.00 0.00 H +HETATM 1511 H2 HOH A 275 38.619 41.884 46.847 1.00 0.00 H +HETATM 1512 O HOH A 276 40.987 49.108 51.654 1.00 0.00 O +HETATM 1513 H1 HOH A 276 41.166 49.354 50.746 1.00 0.00 H +HETATM 1514 H2 HOH A 276 40.041 49.212 51.748 1.00 0.00 H +HETATM 1515 O HOH A 277 49.632 44.858 35.783 1.00 0.00 O +HETATM 1516 H1 HOH A 277 50.578 44.967 35.695 1.00 0.00 H +HETATM 1517 H2 HOH A 277 49.489 43.917 35.680 1.00 0.00 H +HETATM 1518 O HOH A 278 39.118 45.740 48.064 1.00 0.00 O +HETATM 1519 H1 HOH A 278 39.989 46.110 48.213 1.00 0.00 H +HETATM 1520 H2 HOH A 278 38.543 46.242 48.641 1.00 0.00 H +HETATM 1521 O HOH A 279 36.661 43.461 40.163 1.00 0.00 O +HETATM 1522 H1 HOH A 279 36.755 44.191 39.551 1.00 0.00 H +HETATM 1523 H2 HOH A 279 36.337 42.738 39.626 1.00 0.00 H +HETATM 1524 O HOH A 280 34.362 47.781 46.322 1.00 0.00 O +HETATM 1525 H1 HOH A 280 34.620 46.872 46.473 1.00 0.00 H +HETATM 1526 H2 HOH A 280 34.141 47.816 45.392 1.00 0.00 H +HETATM 1527 O HOH A 281 36.173 47.090 42.184 1.00 0.00 O +HETATM 1528 H1 HOH A 281 35.927 46.183 42.003 1.00 0.00 H +HETATM 1529 H2 HOH A 281 37.063 47.032 42.531 1.00 0.00 H +HETATM 1530 O HOH A 282 35.790 48.893 48.406 1.00 0.00 O +HETATM 1531 H1 HOH A 282 35.352 48.567 47.620 1.00 0.00 H +HETATM 1532 H2 HOH A 282 36.424 48.212 48.627 1.00 0.00 H +HETATM 1533 O HOH A 283 38.345 37.779 44.343 1.00 0.00 O +HETATM 1534 H1 HOH A 283 38.038 38.528 43.832 1.00 0.00 H +HETATM 1535 H2 HOH A 283 37.885 37.854 45.179 1.00 0.00 H +HETATM 1536 O HOH A 284 42.692 40.000 48.738 1.00 0.00 O +HETATM 1537 H1 HOH A 284 42.404 40.151 49.638 1.00 0.00 H +HETATM 1538 H2 HOH A 284 42.430 39.098 48.551 1.00 0.00 H +HETATM 1539 O HOH A 285 45.339 43.064 51.945 1.00 0.00 O +HETATM 1540 H1 HOH A 285 45.626 42.446 52.617 1.00 0.00 H +HETATM 1541 H2 HOH A 285 46.132 43.542 51.703 1.00 0.00 H +HETATM 1542 O HOH A 286 41.690 37.230 39.347 1.00 0.00 O +HETATM 1543 H1 HOH A 286 40.773 37.243 39.622 1.00 0.00 H +HETATM 1544 H2 HOH A 286 41.957 36.316 39.450 1.00 0.00 H +HETATM 1545 O HOH A 287 42.186 38.426 45.464 1.00 0.00 O +HETATM 1546 H1 HOH A 287 42.448 39.275 45.109 1.00 0.00 H +HETATM 1547 H2 HOH A 287 41.684 38.016 44.760 1.00 0.00 H +HETATM 1548 O HOH A 288 38.632 42.264 41.609 1.00 0.00 O +HETATM 1549 H1 HOH A 288 38.159 41.524 41.990 1.00 0.00 H +HETATM 1550 H2 HOH A 288 37.977 42.722 41.082 1.00 0.00 H +HETATM 1551 O HOH A 289 45.561 42.137 38.555 1.00 0.00 O +HETATM 1552 H1 HOH A 289 44.876 42.579 39.057 1.00 0.00 H +HETATM 1553 H2 HOH A 289 46.181 42.832 38.334 1.00 0.00 H +HETATM 1554 O HOH A 290 41.006 43.255 51.423 1.00 0.00 O +HETATM 1555 H1 HOH A 290 41.009 42.300 51.356 1.00 0.00 H +HETATM 1556 H2 HOH A 290 41.814 43.527 50.988 1.00 0.00 H +HETATM 1557 O HOH A 291 46.200 40.834 40.982 1.00 0.00 O +HETATM 1558 H1 HOH A 291 46.081 41.209 40.109 1.00 0.00 H +HETATM 1559 H2 HOH A 291 46.230 39.889 40.834 1.00 0.00 H +HETATM 1560 O HOH A 292 36.634 39.728 50.164 1.00 0.00 O +HETATM 1561 H1 HOH A 292 35.865 40.205 49.852 1.00 0.00 H +HETATM 1562 H2 HOH A 292 36.326 38.829 50.280 1.00 0.00 H +HETATM 1563 O HOH A 293 43.474 39.873 53.062 1.00 0.00 O +HETATM 1564 H1 HOH A 293 43.036 39.514 53.834 1.00 0.00 H +HETATM 1565 H2 HOH A 293 44.186 40.406 53.416 1.00 0.00 H +HETATM 1566 O HOH A 294 33.729 37.095 44.005 1.00 0.00 O +HETATM 1567 H1 HOH A 294 33.225 37.118 44.819 1.00 0.00 H +HETATM 1568 H2 HOH A 294 34.109 36.216 43.984 1.00 0.00 H +HETATM 1569 O HOH A 295 33.203 40.463 35.347 1.00 0.00 O +HETATM 1570 H1 HOH A 295 32.956 41.016 36.088 1.00 0.00 H +HETATM 1571 H2 HOH A 295 32.764 40.861 34.595 1.00 0.00 H +HETATM 1572 O HOH A 296 44.900 42.729 45.890 1.00 0.00 O +HETATM 1573 H1 HOH A 296 44.056 43.116 45.657 1.00 0.00 H +HETATM 1574 H2 HOH A 296 45.217 42.339 45.075 1.00 0.00 H +HETATM 1575 O HOH A 297 42.777 40.491 43.651 1.00 0.00 O +HETATM 1576 H1 HOH A 297 42.543 40.104 42.808 1.00 0.00 H +HETATM 1577 H2 HOH A 297 43.696 40.741 43.553 1.00 0.00 H +HETATM 1578 O HOH A 298 36.938 40.141 42.466 1.00 0.00 O +HETATM 1579 H1 HOH A 298 36.638 40.569 43.267 1.00 0.00 H +HETATM 1580 H2 HOH A 298 36.227 39.544 42.232 1.00 0.00 H +HETATM 1581 O HOH A 299 41.284 41.879 37.614 1.00 0.00 O +HETATM 1582 H1 HOH A 299 41.238 42.067 38.552 1.00 0.00 H +HETATM 1583 H2 HOH A 299 41.664 42.668 37.230 1.00 0.00 H +HETATM 1584 O HOH A 300 45.889 39.084 45.015 1.00 0.00 O +HETATM 1585 H1 HOH A 300 45.738 39.471 45.877 1.00 0.00 H +HETATM 1586 H2 HOH A 300 45.542 38.195 45.088 1.00 0.00 H +HETATM 1587 O HOH A 301 42.490 43.862 36.213 1.00 0.00 O +HETATM 1588 H1 HOH A 301 42.483 43.453 35.347 1.00 0.00 H +HETATM 1589 H2 HOH A 301 43.354 44.267 36.279 1.00 0.00 H +HETATM 1590 O HOH A 302 37.563 47.216 49.725 1.00 0.00 O +HETATM 1591 H1 HOH A 302 37.111 46.603 50.305 1.00 0.00 H +HETATM 1592 H2 HOH A 302 37.909 47.889 50.311 1.00 0.00 H +HETATM 1593 O HOH A 303 42.342 43.892 45.929 1.00 0.00 O +HETATM 1594 H1 HOH A 303 42.123 43.468 46.759 1.00 0.00 H +HETATM 1595 H2 HOH A 303 42.642 44.766 46.179 1.00 0.00 H +HETATM 1596 O HOH A 304 34.835 38.474 41.941 1.00 0.00 O +HETATM 1597 H1 HOH A 304 34.486 38.068 42.735 1.00 0.00 H +HETATM 1598 H2 HOH A 304 34.920 37.751 41.320 1.00 0.00 H +HETATM 1599 O HOH A 305 39.115 43.013 48.235 1.00 0.00 O +HETATM 1600 H1 HOH A 305 39.091 43.964 48.126 1.00 0.00 H +HETATM 1601 H2 HOH A 305 40.048 42.797 48.247 1.00 0.00 H +HETATM 1602 O HOH A 306 39.108 46.688 38.872 1.00 0.00 O +HETATM 1603 H1 HOH A 306 38.304 46.196 38.702 1.00 0.00 H +HETATM 1604 H2 HOH A 306 39.713 46.402 38.187 1.00 0.00 H +HETATM 1605 O HOH A 307 44.184 38.040 38.535 1.00 0.00 O +HETATM 1606 H1 HOH A 307 43.304 37.782 38.810 1.00 0.00 H +HETATM 1607 H2 HOH A 307 44.053 38.850 38.043 1.00 0.00 H +HETATM 1608 O HOH A 308 43.250 46.353 50.772 1.00 0.00 O +HETATM 1609 H1 HOH A 308 43.411 45.415 50.665 1.00 0.00 H +HETATM 1610 H2 HOH A 308 42.709 46.415 51.560 1.00 0.00 H +HETATM 1611 O HOH A 309 38.738 46.624 43.395 1.00 0.00 O +HETATM 1612 H1 HOH A 309 39.119 45.748 43.351 1.00 0.00 H +HETATM 1613 H2 HOH A 309 38.296 46.651 44.244 1.00 0.00 H +HETATM 1614 O HOH A 310 43.778 47.697 38.881 1.00 0.00 O +HETATM 1615 H1 HOH A 310 43.422 48.183 38.138 1.00 0.00 H +HETATM 1616 H2 HOH A 310 43.479 48.181 39.651 1.00 0.00 H +HETATM 1617 O HOH A 311 36.219 43.561 48.442 1.00 0.00 O +HETATM 1618 H1 HOH A 311 37.131 43.274 48.480 1.00 0.00 H +HETATM 1619 H2 HOH A 311 35.847 43.294 49.282 1.00 0.00 H +HETATM 1620 O HOH A 312 39.055 45.226 52.124 1.00 0.00 O +HETATM 1621 H1 HOH A 312 38.151 45.160 51.814 1.00 0.00 H +HETATM 1622 H2 HOH A 312 39.497 44.472 51.733 1.00 0.00 H +HETATM 1623 O HOH A 313 44.926 48.502 50.451 1.00 0.00 O +HETATM 1624 H1 HOH A 313 44.404 47.701 50.513 1.00 0.00 H +HETATM 1625 H2 HOH A 313 44.656 49.023 51.208 1.00 0.00 H +HETATM 1626 O HOH A 314 45.798 45.879 41.691 1.00 0.00 O +HETATM 1627 H1 HOH A 314 45.402 45.073 42.022 1.00 0.00 H +HETATM 1628 H2 HOH A 314 45.478 46.562 42.280 1.00 0.00 H +HETATM 1629 O HOH A 315 42.640 48.666 41.152 1.00 0.00 O +HETATM 1630 H1 HOH A 315 42.863 48.758 42.079 1.00 0.00 H +HETATM 1631 H2 HOH A 315 41.820 48.172 41.151 1.00 0.00 H +HETATM 1632 O HOH A 316 34.276 43.974 36.115 1.00 0.00 O +HETATM 1633 H1 HOH A 316 35.229 43.922 36.041 1.00 0.00 H +HETATM 1634 H2 HOH A 316 34.036 44.737 35.589 1.00 0.00 H +HETATM 1635 O HOH A 317 42.414 45.491 39.898 1.00 0.00 O +HETATM 1636 H1 HOH A 317 42.925 46.213 39.531 1.00 0.00 H +HETATM 1637 H2 HOH A 317 41.767 45.916 40.460 1.00 0.00 H +HETATM 1638 O HOH A 318 37.223 35.836 41.213 1.00 0.00 O +HETATM 1639 H1 HOH A 318 37.271 35.643 42.150 1.00 0.00 H +HETATM 1640 H2 HOH A 318 36.286 35.869 41.023 1.00 0.00 H +HETATM 1641 O HOH A 319 44.757 48.170 45.977 1.00 0.00 O +HETATM 1642 H1 HOH A 319 44.232 47.433 46.288 1.00 0.00 H +HETATM 1643 H2 HOH A 319 45.401 48.315 46.670 1.00 0.00 H +HETATM 1644 O HOH A 320 46.470 48.379 48.263 1.00 0.00 O +HETATM 1645 H1 HOH A 320 46.932 49.218 48.256 1.00 0.00 H +HETATM 1646 H2 HOH A 320 45.893 48.430 49.026 1.00 0.00 H +HETATM 1647 O HOH A 321 35.358 37.298 50.111 1.00 0.00 O +HETATM 1648 H1 HOH A 321 34.904 37.281 49.268 1.00 0.00 H +HETATM 1649 H2 HOH A 321 36.036 36.626 50.031 1.00 0.00 H +HETATM 1650 O HOH A 322 43.584 49.388 52.699 1.00 0.00 O +HETATM 1651 H1 HOH A 322 43.600 48.823 53.471 1.00 0.00 H +HETATM 1652 H2 HOH A 322 42.663 49.414 52.440 1.00 0.00 H +HETATM 1653 O HOH A 323 36.744 45.426 38.295 1.00 0.00 O +HETATM 1654 H1 HOH A 323 36.062 46.074 38.116 1.00 0.00 H +HETATM 1655 H2 HOH A 323 36.807 44.916 37.487 1.00 0.00 H +HETATM 1656 O HOH A 324 45.043 40.304 47.278 1.00 0.00 O +HETATM 1657 H1 HOH A 324 44.975 41.212 46.984 1.00 0.00 H +HETATM 1658 H2 HOH A 324 44.291 40.183 47.859 1.00 0.00 H +HETATM 1659 O HOH A 325 41.053 41.674 40.369 1.00 0.00 O +HETATM 1660 H1 HOH A 325 40.243 41.944 40.802 1.00 0.00 H +HETATM 1661 H2 HOH A 325 41.252 40.817 40.745 1.00 0.00 H +HETATM 1662 O HOH A 326 41.830 42.551 48.241 1.00 0.00 O +HETATM 1663 H1 HOH A 326 42.327 42.940 48.960 1.00 0.00 H +HETATM 1664 H2 HOH A 326 42.070 41.624 48.257 1.00 0.00 H +HETATM 1665 O HOH A 327 46.044 38.137 40.513 1.00 0.00 O +HETATM 1666 H1 HOH A 327 45.328 38.158 39.878 1.00 0.00 H +HETATM 1667 H2 HOH A 327 46.685 37.538 40.131 1.00 0.00 H +HETATM 1668 O HOH A 328 39.699 39.702 37.840 1.00 0.00 O +HETATM 1669 H1 HOH A 328 40.284 40.457 37.785 1.00 0.00 H +HETATM 1670 H2 HOH A 328 39.136 39.889 38.591 1.00 0.00 H +HETATM 1671 O HOH A 329 38.691 46.105 35.096 1.00 0.00 O +HETATM 1672 H1 HOH A 329 39.401 46.181 35.732 1.00 0.00 H +HETATM 1673 H2 HOH A 329 39.060 45.580 34.386 1.00 0.00 H +HETATM 1674 O HOH A 330 37.025 44.123 35.959 1.00 0.00 O +HETATM 1675 H1 HOH A 330 37.599 43.357 35.969 1.00 0.00 H +HETATM 1676 H2 HOH A 330 37.546 44.808 35.540 1.00 0.00 H +HETATM 1677 O HOH A 331 35.530 48.507 39.849 1.00 0.00 O +HETATM 1678 H1 HOH A 331 35.734 48.146 40.712 1.00 0.00 H +HETATM 1679 H2 HOH A 331 36.348 48.911 39.559 1.00 0.00 H +HETATM 1680 O HOH A 332 47.449 44.558 51.060 1.00 0.00 O +HETATM 1681 H1 HOH A 332 47.407 44.955 50.189 1.00 0.00 H +HETATM 1682 H2 HOH A 332 48.110 45.070 51.525 1.00 0.00 H +HETATM 1683 O HOH A 333 36.332 45.442 51.381 1.00 0.00 O +HETATM 1684 H1 HOH A 333 35.713 45.684 52.071 1.00 0.00 H +HETATM 1685 H2 HOH A 333 35.949 44.662 50.979 1.00 0.00 H +HETATM 1686 O HOH A 334 43.167 47.315 35.863 1.00 0.00 O +HETATM 1687 H1 HOH A 334 43.771 46.617 36.116 1.00 0.00 H +HETATM 1688 H2 HOH A 334 42.746 46.991 35.067 1.00 0.00 H +HETATM 1689 O HOH A 335 41.387 46.633 52.721 1.00 0.00 O +HETATM 1690 H1 HOH A 335 41.170 47.518 52.427 1.00 0.00 H +HETATM 1691 H2 HOH A 335 40.588 46.128 52.569 1.00 0.00 H +HETATM 1692 O HOH A 336 47.557 44.122 37.843 1.00 0.00 O +HETATM 1693 H1 HOH A 336 47.048 44.782 38.313 1.00 0.00 H +HETATM 1694 H2 HOH A 336 48.262 44.616 37.424 1.00 0.00 H +HETATM 1695 O HOH A 337 36.839 42.730 52.958 1.00 0.00 O +HETATM 1696 H1 HOH A 337 37.421 42.740 53.719 1.00 0.00 H +HETATM 1697 H2 HOH A 337 37.401 42.463 52.231 1.00 0.00 H +HETATM 1698 O HOH A 338 40.823 46.033 36.812 1.00 0.00 O +HETATM 1699 H1 HOH A 338 41.508 46.688 36.677 1.00 0.00 H +HETATM 1700 H2 HOH A 338 41.268 45.194 36.694 1.00 0.00 H +HETATM 1701 O HOH A 339 38.043 42.069 50.637 1.00 0.00 O +HETATM 1702 H1 HOH A 339 38.574 42.277 49.868 1.00 0.00 H +HETATM 1703 H2 HOH A 339 37.649 41.221 50.434 1.00 0.00 H +HETATM 1704 O HOH A 340 44.861 45.246 36.434 1.00 0.00 O +HETATM 1705 H1 HOH A 340 45.634 45.321 35.876 1.00 0.00 H +HETATM 1706 H2 HOH A 340 45.196 45.360 37.324 1.00 0.00 H +HETATM 1707 O HOH A 341 39.326 38.837 50.656 1.00 0.00 O +HETATM 1708 H1 HOH A 341 39.337 38.383 49.813 1.00 0.00 H +HETATM 1709 H2 HOH A 341 38.450 39.217 50.713 1.00 0.00 H +HETATM 1710 O HOH A 342 41.601 37.514 47.986 1.00 0.00 O +HETATM 1711 H1 HOH A 342 41.797 37.789 47.091 1.00 0.00 H +HETATM 1712 H2 HOH A 342 40.645 37.505 48.031 1.00 0.00 H +HETATM 1713 O HOH A 343 43.338 46.129 47.081 1.00 0.00 O +HETATM 1714 H1 HOH A 343 43.919 45.610 47.636 1.00 0.00 H +HETATM 1715 H2 HOH A 343 42.667 46.459 47.679 1.00 0.00 H +HETATM 1716 O HOH A 344 43.455 43.652 50.173 1.00 0.00 O +HETATM 1717 H1 HOH A 344 44.028 43.329 50.868 1.00 0.00 H +HETATM 1718 H2 HOH A 344 44.048 43.853 49.448 1.00 0.00 H +HETATM 1719 O HOH A 345 45.096 44.306 48.156 1.00 0.00 O +HETATM 1720 H1 HOH A 345 45.223 43.740 47.395 1.00 0.00 H +HETATM 1721 H2 HOH A 345 45.951 44.713 48.297 1.00 0.00 H +HETATM 1722 O HOH A 346 38.832 42.116 35.959 1.00 0.00 O +HETATM 1723 H1 HOH A 346 38.549 41.246 35.677 1.00 0.00 H +HETATM 1724 H2 HOH A 346 39.670 41.965 36.396 1.00 0.00 H +HETATM 1725 O HOH A 347 41.545 40.556 51.181 1.00 0.00 O +HETATM 1726 H1 HOH A 347 42.156 40.252 51.852 1.00 0.00 H +HETATM 1727 H2 HOH A 347 40.824 39.927 51.211 1.00 0.00 H +HETATM 1728 O HOH A 348 45.633 41.290 54.082 1.00 0.00 O +HETATM 1729 H1 HOH A 348 46.285 40.671 53.757 1.00 0.00 H +HETATM 1730 H2 HOH A 348 45.900 41.469 54.984 1.00 0.00 H +HETATM 1731 O HOH A 349 46.303 36.249 38.275 1.00 0.00 O +HETATM 1732 H1 HOH A 349 45.974 35.434 38.653 1.00 0.00 H +HETATM 1733 H2 HOH A 349 45.532 36.814 38.216 1.00 0.00 H +HETATM 1734 O HOH A 350 37.892 39.604 35.064 1.00 0.00 O +HETATM 1735 H1 HOH A 350 38.383 39.351 34.282 1.00 0.00 H +HETATM 1736 H2 HOH A 350 37.858 38.808 35.594 1.00 0.00 H +HETATM 1737 O HOH A 351 41.298 37.791 36.685 1.00 0.00 O +HETATM 1738 H1 HOH A 351 41.507 37.435 37.548 1.00 0.00 H +HETATM 1739 H2 HOH A 351 40.674 38.496 36.861 1.00 0.00 H +HETATM 1740 O HOH A 352 37.355 48.450 35.918 1.00 0.00 O +HETATM 1741 H1 HOH A 352 36.431 48.439 35.668 1.00 0.00 H +HETATM 1742 H2 HOH A 352 37.681 47.586 35.667 1.00 0.00 H +HETATM 1743 O HOH A 353 40.461 47.025 41.184 1.00 0.00 O +HETATM 1744 H1 HOH A 353 39.853 46.949 41.920 1.00 0.00 H +HETATM 1745 H2 HOH A 353 39.906 46.952 40.408 1.00 0.00 H +HETATM 1746 O HOH A 354 34.810 44.547 41.812 1.00 0.00 O +HETATM 1747 H1 HOH A 354 34.031 44.369 41.286 1.00 0.00 H +HETATM 1748 H2 HOH A 354 35.528 44.150 41.320 1.00 0.00 H +HETATM 1749 O HOH A 355 35.146 45.148 46.554 1.00 0.00 O +HETATM 1750 H1 HOH A 355 35.506 44.599 47.250 1.00 0.00 H +HETATM 1751 H2 HOH A 355 35.117 44.575 45.787 1.00 0.00 H +HETATM 1752 O HOH A 356 35.035 42.956 50.948 1.00 0.00 O +HETATM 1753 H1 HOH A 356 34.182 42.813 51.359 1.00 0.00 H +HETATM 1754 H2 HOH A 356 35.668 42.794 51.648 1.00 0.00 H +HETATM 1755 O HOH A 357 32.833 42.256 37.536 1.00 0.00 O +HETATM 1756 H1 HOH A 357 31.944 42.579 37.392 1.00 0.00 H +HETATM 1757 H2 HOH A 357 33.390 42.862 37.048 1.00 0.00 H +HETATM 1758 O HOH A 358 35.808 41.103 35.921 1.00 0.00 O +HETATM 1759 H1 HOH A 358 36.458 40.477 35.601 1.00 0.00 H +HETATM 1760 H2 HOH A 358 34.967 40.728 35.660 1.00 0.00 H +HETATM 1761 O HOH A 359 35.285 36.624 34.633 1.00 0.00 O +HETATM 1762 H1 HOH A 359 35.835 36.099 35.215 1.00 0.00 H +HETATM 1763 H2 HOH A 359 35.684 36.520 33.769 1.00 0.00 H +HETATM 1764 O HOH A 360 34.899 34.687 43.629 1.00 0.00 O +HETATM 1765 H1 HOH A 360 35.827 34.863 43.785 1.00 0.00 H +HETATM 1766 H2 HOH A 360 34.821 33.735 43.699 1.00 0.00 H +HETATM 1767 O HOH A 361 38.285 49.351 51.365 1.00 0.00 O +HETATM 1768 H1 HOH A 361 37.875 49.542 52.209 1.00 0.00 H +HETATM 1769 H2 HOH A 361 37.988 50.055 50.789 1.00 0.00 H +HETATM 1770 O HOH A 362 44.674 37.572 52.063 1.00 0.00 O +HETATM 1771 H1 HOH A 362 44.374 38.438 52.340 1.00 0.00 H +HETATM 1772 H2 HOH A 362 45.462 37.414 52.583 1.00 0.00 H +HETATM 1773 O HOH A 363 47.329 39.494 53.050 1.00 0.00 O +HETATM 1774 H1 HOH A 363 47.785 39.465 52.209 1.00 0.00 H +HETATM 1775 H2 HOH A 363 47.264 38.577 53.318 1.00 0.00 H +HETATM 1776 O HOH A 364 37.601 35.644 49.910 1.00 0.00 O +HETATM 1777 H1 HOH A 364 37.586 34.761 49.541 1.00 0.00 H +HETATM 1778 H2 HOH A 364 37.871 35.518 50.820 1.00 0.00 H +HETATM 1779 O HOH A 365 46.112 34.944 46.574 1.00 0.00 O +HETATM 1780 H1 HOH A 365 45.617 35.716 46.299 1.00 0.00 H +HETATM 1781 H2 HOH A 365 45.746 34.717 47.429 1.00 0.00 H +HETATM 1782 O HOH A 366 37.942 50.601 48.835 1.00 0.00 O +HETATM 1783 H1 HOH A 366 37.107 50.179 48.634 1.00 0.00 H +HETATM 1784 H2 HOH A 366 38.359 50.728 47.982 1.00 0.00 H +HETATM 1785 O HOH A 367 44.370 36.786 45.249 1.00 0.00 O +HETATM 1786 H1 HOH A 367 43.656 37.389 45.453 1.00 0.00 H +HETATM 1787 H2 HOH A 367 43.953 35.924 45.216 1.00 0.00 H +HETATM 1788 O HOH A 368 35.558 37.514 38.608 1.00 0.00 O +HETATM 1789 H1 HOH A 368 36.303 37.782 38.070 1.00 0.00 H +HETATM 1790 H2 HOH A 368 35.025 38.305 38.689 1.00 0.00 H +HETATM 1791 O HOH A 369 41.711 39.198 41.424 1.00 0.00 O +HETATM 1792 H1 HOH A 369 41.822 38.633 40.659 1.00 0.00 H +HETATM 1793 H2 HOH A 369 41.355 38.620 42.099 1.00 0.00 H +HETATM 1794 O HOH A 370 45.031 36.377 42.484 1.00 0.00 O +HETATM 1795 H1 HOH A 370 44.871 36.718 43.364 1.00 0.00 H +HETATM 1796 H2 HOH A 370 45.351 37.132 41.989 1.00 0.00 H +HETATM 1797 O HOH A 371 37.952 37.762 37.133 1.00 0.00 O +HETATM 1798 H1 HOH A 371 38.396 36.945 37.360 1.00 0.00 H +HETATM 1799 H2 HOH A 371 38.543 38.449 37.440 1.00 0.00 H +HETATM 1800 O HOH A 372 39.135 37.486 40.172 1.00 0.00 O +HETATM 1801 H1 HOH A 372 38.456 36.905 40.516 1.00 0.00 H +HETATM 1802 H2 HOH A 372 38.688 38.320 40.028 1.00 0.00 H +HETATM 1803 O HOH A 373 40.591 37.827 52.823 1.00 0.00 O +HETATM 1804 H1 HOH A 373 40.128 38.056 52.018 1.00 0.00 H +HETATM 1805 H2 HOH A 373 41.267 37.210 52.544 1.00 0.00 H +HETATM 1806 O HOH A 374 37.869 49.148 38.584 1.00 0.00 O +HETATM 1807 H1 HOH A 374 37.732 49.106 37.638 1.00 0.00 H +HETATM 1808 H2 HOH A 374 38.444 48.407 38.777 1.00 0.00 H +HETATM 1809 O HOH A 375 46.913 36.846 53.559 1.00 0.00 O +HETATM 1810 H1 HOH A 375 46.668 36.595 54.449 1.00 0.00 H +HETATM 1811 H2 HOH A 375 47.113 36.018 53.123 1.00 0.00 H +HETATM 1812 O HOH A 376 45.437 43.123 24.311 1.00 0.00 O +HETATM 1813 H1 HOH A 376 45.474 42.167 24.337 1.00 0.00 H +HETATM 1814 H2 HOH A 376 45.619 43.345 23.398 1.00 0.00 H +HETATM 1815 O HOH A 377 43.794 45.272 24.776 1.00 0.00 O +HETATM 1816 H1 HOH A 377 43.323 45.009 25.567 1.00 0.00 H +HETATM 1817 H2 HOH A 377 44.444 44.581 24.645 1.00 0.00 H +HETATM 1818 O HOH A 378 39.472 45.380 27.705 1.00 0.00 O +HETATM 1819 H1 HOH A 378 38.528 45.224 27.756 1.00 0.00 H +HETATM 1820 H2 HOH A 378 39.753 45.446 28.617 1.00 0.00 H +HETATM 1821 O HOH A 379 38.581 49.483 27.880 1.00 0.00 O +HETATM 1822 H1 HOH A 379 39.370 49.042 27.566 1.00 0.00 H +HETATM 1823 H2 HOH A 379 37.875 48.858 27.715 1.00 0.00 H +HETATM 1824 O HOH A 380 37.241 39.834 19.829 1.00 0.00 O +HETATM 1825 H1 HOH A 380 36.818 39.222 20.432 1.00 0.00 H +HETATM 1826 H2 HOH A 380 36.727 39.769 19.024 1.00 0.00 H +HETATM 1827 O HOH A 381 35.070 44.390 25.382 1.00 0.00 O +HETATM 1828 H1 HOH A 381 35.722 43.778 25.723 1.00 0.00 H +HETATM 1829 H2 HOH A 381 35.334 44.539 24.474 1.00 0.00 H +HETATM 1830 O HOH A 382 43.380 47.741 26.087 1.00 0.00 O +HETATM 1831 H1 HOH A 382 43.612 46.907 25.678 1.00 0.00 H +HETATM 1832 H2 HOH A 382 44.043 47.866 26.766 1.00 0.00 H +HETATM 1833 O HOH A 383 35.208 39.052 27.537 1.00 0.00 O +HETATM 1834 H1 HOH A 383 36.127 38.868 27.731 1.00 0.00 H +HETATM 1835 H2 HOH A 383 35.049 39.911 27.926 1.00 0.00 H +HETATM 1836 O HOH A 384 45.471 40.390 24.456 1.00 0.00 O +HETATM 1837 H1 HOH A 384 45.742 39.674 25.032 1.00 0.00 H +HETATM 1838 H2 HOH A 384 45.629 40.059 23.572 1.00 0.00 H +HETATM 1839 O HOH A 385 40.417 38.706 23.243 1.00 0.00 O +HETATM 1840 H1 HOH A 385 41.365 38.833 23.202 1.00 0.00 H +HETATM 1841 H2 HOH A 385 40.051 39.562 23.022 1.00 0.00 H +HETATM 1842 O HOH A 386 36.657 42.492 26.743 1.00 0.00 O +HETATM 1843 H1 HOH A 386 37.501 42.279 27.142 1.00 0.00 H +HETATM 1844 H2 HOH A 386 36.009 42.113 27.337 1.00 0.00 H +HETATM 1845 O HOH A 387 41.122 42.198 26.361 1.00 0.00 O +HETATM 1846 H1 HOH A 387 41.101 42.678 25.533 1.00 0.00 H +HETATM 1847 H2 HOH A 387 41.716 41.465 26.198 1.00 0.00 H +HETATM 1848 O HOH A 388 39.585 37.288 29.070 1.00 0.00 O +HETATM 1849 H1 HOH A 388 39.071 38.063 28.841 1.00 0.00 H +HETATM 1850 H2 HOH A 388 38.955 36.568 29.049 1.00 0.00 H +HETATM 1851 O HOH A 389 46.287 46.375 20.431 1.00 0.00 O +HETATM 1852 H1 HOH A 389 45.725 46.862 19.827 1.00 0.00 H +HETATM 1853 H2 HOH A 389 46.101 46.756 21.290 1.00 0.00 H +HETATM 1854 O HOH A 390 41.398 47.856 29.935 1.00 0.00 O +HETATM 1855 H1 HOH A 390 41.299 48.713 30.348 1.00 0.00 H +HETATM 1856 H2 HOH A 390 41.172 48.005 29.017 1.00 0.00 H +HETATM 1857 O HOH A 391 37.975 39.193 27.868 1.00 0.00 O +HETATM 1858 H1 HOH A 391 38.313 40.079 27.992 1.00 0.00 H +HETATM 1859 H2 HOH A 391 38.317 38.922 27.016 1.00 0.00 H +HETATM 1860 O HOH A 392 40.853 50.333 31.027 1.00 0.00 O +HETATM 1861 H1 HOH A 392 41.193 51.185 30.755 1.00 0.00 H +HETATM 1862 H2 HOH A 392 39.911 50.388 30.865 1.00 0.00 H +HETATM 1863 O HOH A 393 35.368 46.934 19.656 1.00 0.00 O +HETATM 1864 H1 HOH A 393 35.016 47.447 18.928 1.00 0.00 H +HETATM 1865 H2 HOH A 393 35.638 47.588 20.301 1.00 0.00 H +HETATM 1866 O HOH A 394 43.420 36.539 23.759 1.00 0.00 O +HETATM 1867 H1 HOH A 394 44.344 36.383 23.956 1.00 0.00 H +HETATM 1868 H2 HOH A 394 43.178 35.827 23.167 1.00 0.00 H +HETATM 1869 O HOH A 395 47.102 44.984 30.435 1.00 0.00 O +HETATM 1870 H1 HOH A 395 47.658 44.907 31.210 1.00 0.00 H +HETATM 1871 H2 HOH A 395 47.118 45.917 30.221 1.00 0.00 H +HETATM 1872 O HOH A 396 45.389 43.995 21.647 1.00 0.00 O +HETATM 1873 H1 HOH A 396 44.453 44.181 21.716 1.00 0.00 H +HETATM 1874 H2 HOH A 396 45.772 44.810 21.324 1.00 0.00 H +HETATM 1875 O HOH A 397 45.452 40.145 19.257 1.00 0.00 O +HETATM 1876 H1 HOH A 397 44.563 40.414 19.023 1.00 0.00 H +HETATM 1877 H2 HOH A 397 45.933 40.966 19.355 1.00 0.00 H +HETATM 1878 O HOH A 398 40.993 43.408 23.886 1.00 0.00 O +HETATM 1879 H1 HOH A 398 40.444 42.734 23.487 1.00 0.00 H +HETATM 1880 H2 HOH A 398 41.499 43.768 23.158 1.00 0.00 H +HETATM 1881 O HOH A 399 40.865 48.005 27.272 1.00 0.00 O +HETATM 1882 H1 HOH A 399 40.487 47.184 26.956 1.00 0.00 H +HETATM 1883 H2 HOH A 399 41.718 48.057 26.842 1.00 0.00 H +HETATM 1884 O HOH A 400 38.963 41.786 27.972 1.00 0.00 O +HETATM 1885 H1 HOH A 400 39.742 41.949 27.442 1.00 0.00 H +HETATM 1886 H2 HOH A 400 39.185 42.130 28.837 1.00 0.00 H +HETATM 1887 O HOH A 401 40.752 48.572 33.148 1.00 0.00 O +HETATM 1888 H1 HOH A 401 39.815 48.698 33.296 1.00 0.00 H +HETATM 1889 H2 HOH A 401 40.973 49.201 32.461 1.00 0.00 H +HETATM 1890 O HOH A 402 50.313 45.241 17.927 1.00 0.00 O +HETATM 1891 H1 HOH A 402 51.069 44.670 18.062 1.00 0.00 H +HETATM 1892 H2 HOH A 402 50.629 45.922 17.333 1.00 0.00 H +HETATM 1893 O HOH A 403 39.821 45.679 30.422 1.00 0.00 O +HETATM 1894 H1 HOH A 403 40.422 46.424 30.395 1.00 0.00 H +HETATM 1895 H2 HOH A 403 39.119 45.959 31.009 1.00 0.00 H +HETATM 1896 O HOH A 404 37.973 42.225 20.951 1.00 0.00 O +HETATM 1897 H1 HOH A 404 37.458 42.963 20.624 1.00 0.00 H +HETATM 1898 H2 HOH A 404 37.627 41.465 20.484 1.00 0.00 H +HETATM 1899 O HOH A 405 36.482 47.604 27.810 1.00 0.00 O +HETATM 1900 H1 HOH A 405 35.731 47.628 27.219 1.00 0.00 H +HETATM 1901 H2 HOH A 405 36.682 46.673 27.906 1.00 0.00 H +HETATM 1902 O HOH A 406 34.593 47.408 23.309 1.00 0.00 O +HETATM 1903 H1 HOH A 406 35.133 47.981 22.765 1.00 0.00 H +HETATM 1904 H2 HOH A 406 34.937 46.530 23.147 1.00 0.00 H +HETATM 1905 O HOH A 407 36.369 48.339 30.470 1.00 0.00 O +HETATM 1906 H1 HOH A 407 36.328 48.141 29.534 1.00 0.00 H +HETATM 1907 H2 HOH A 407 36.911 47.642 30.839 1.00 0.00 H +HETATM 1908 O HOH A 408 38.718 38.463 25.343 1.00 0.00 O +HETATM 1909 H1 HOH A 408 38.195 39.223 25.088 1.00 0.00 H +HETATM 1910 H2 HOH A 408 39.432 38.440 24.707 1.00 0.00 H +HETATM 1911 O HOH A 409 43.043 39.895 30.108 1.00 0.00 O +HETATM 1912 H1 HOH A 409 42.764 39.872 31.024 1.00 0.00 H +HETATM 1913 H2 HOH A 409 42.788 39.041 29.759 1.00 0.00 H +HETATM 1914 O HOH A 410 47.046 43.211 33.795 1.00 0.00 O +HETATM 1915 H1 HOH A 410 47.558 42.702 34.423 1.00 0.00 H +HETATM 1916 H2 HOH A 410 47.010 44.090 34.172 1.00 0.00 H +HETATM 1917 O HOH A 411 42.344 37.412 20.178 1.00 0.00 O +HETATM 1918 H1 HOH A 411 41.838 36.914 20.821 1.00 0.00 H +HETATM 1919 H2 HOH A 411 41.686 37.904 19.685 1.00 0.00 H +HETATM 1920 O HOH A 412 42.106 37.566 25.935 1.00 0.00 O +HETATM 1921 H1 HOH A 412 42.233 38.511 25.845 1.00 0.00 H +HETATM 1922 H2 HOH A 412 42.551 37.192 25.174 1.00 0.00 H +HETATM 1923 O HOH A 413 39.483 41.320 22.904 1.00 0.00 O +HETATM 1924 H1 HOH A 413 38.837 41.163 23.592 1.00 0.00 H +HETATM 1925 H2 HOH A 413 38.976 41.686 22.179 1.00 0.00 H +HETATM 1926 O HOH A 414 46.583 42.530 19.657 1.00 0.00 O +HETATM 1927 H1 HOH A 414 46.188 42.943 20.425 1.00 0.00 H +HETATM 1928 H2 HOH A 414 47.042 43.242 19.211 1.00 0.00 H +HETATM 1929 O HOH A 415 42.379 42.620 33.719 1.00 0.00 O +HETATM 1930 H1 HOH A 415 42.177 41.748 33.379 1.00 0.00 H +HETATM 1931 H2 HOH A 415 43.196 42.864 33.283 1.00 0.00 H +HETATM 1932 O HOH A 416 45.671 39.386 21.932 1.00 0.00 O +HETATM 1933 H1 HOH A 416 45.664 39.703 21.028 1.00 0.00 H +HETATM 1934 H2 HOH A 416 46.254 38.628 21.915 1.00 0.00 H +HETATM 1935 O HOH A 417 37.495 39.552 30.939 1.00 0.00 O +HETATM 1936 H1 HOH A 417 36.817 40.226 30.996 1.00 0.00 H +HETATM 1937 H2 HOH A 417 37.047 38.794 30.560 1.00 0.00 H +HETATM 1938 O HOH A 418 43.126 38.932 35.011 1.00 0.00 O +HETATM 1939 H1 HOH A 418 42.484 38.473 35.553 1.00 0.00 H +HETATM 1940 H2 HOH A 418 43.570 39.526 35.616 1.00 0.00 H +HETATM 1941 O HOH A 419 34.570 35.540 24.811 1.00 0.00 O +HETATM 1942 H1 HOH A 419 34.213 36.375 25.115 1.00 0.00 H +HETATM 1943 H2 HOH A 419 35.170 35.269 25.506 1.00 0.00 H +HETATM 1944 O HOH A 420 34.136 39.948 15.211 1.00 0.00 O +HETATM 1945 H1 HOH A 420 33.351 39.458 15.456 1.00 0.00 H +HETATM 1946 H2 HOH A 420 33.805 40.712 14.740 1.00 0.00 H +HETATM 1947 O HOH A 421 45.089 42.837 27.089 1.00 0.00 O +HETATM 1948 H1 HOH A 421 44.324 43.412 27.116 1.00 0.00 H +HETATM 1949 H2 HOH A 421 45.430 42.934 26.200 1.00 0.00 H +HETATM 1950 O HOH A 422 42.927 40.199 25.766 1.00 0.00 O +HETATM 1951 H1 HOH A 422 43.541 40.321 25.041 1.00 0.00 H +HETATM 1952 H2 HOH A 422 43.478 40.191 26.548 1.00 0.00 H +HETATM 1953 O HOH A 423 37.409 40.782 24.628 1.00 0.00 O +HETATM 1954 H1 HOH A 423 37.123 41.418 25.284 1.00 0.00 H +HETATM 1955 H2 HOH A 423 36.600 40.372 24.324 1.00 0.00 H +HETATM 1956 O HOH A 424 42.877 40.785 18.755 1.00 0.00 O +HETATM 1957 H1 HOH A 424 42.455 40.710 19.611 1.00 0.00 H +HETATM 1958 H2 HOH A 424 42.452 41.538 18.344 1.00 0.00 H +HETATM 1959 O HOH A 425 45.734 38.248 26.372 1.00 0.00 O +HETATM 1960 H1 HOH A 425 45.493 38.988 26.930 1.00 0.00 H +HETATM 1961 H2 HOH A 425 45.467 37.475 26.870 1.00 0.00 H +HETATM 1962 O HOH A 426 41.377 42.806 17.734 1.00 0.00 O +HETATM 1963 H1 HOH A 426 40.550 42.369 17.527 1.00 0.00 H +HETATM 1964 H2 HOH A 426 41.762 43.006 16.881 1.00 0.00 H +HETATM 1965 O HOH A 427 37.865 46.643 32.035 1.00 0.00 O +HETATM 1966 H1 HOH A 427 37.200 46.113 32.474 1.00 0.00 H +HETATM 1967 H2 HOH A 427 37.979 47.403 32.605 1.00 0.00 H +HETATM 1968 O HOH A 428 42.904 44.446 27.253 1.00 0.00 O +HETATM 1969 H1 HOH A 428 43.001 44.961 28.054 1.00 0.00 H +HETATM 1970 H2 HOH A 428 42.160 43.870 27.427 1.00 0.00 H +HETATM 1971 O HOH A 429 35.233 39.319 23.851 1.00 0.00 O +HETATM 1972 H1 HOH A 429 34.827 38.641 24.391 1.00 0.00 H +HETATM 1973 H2 HOH A 429 35.516 38.858 23.061 1.00 0.00 H +HETATM 1974 O HOH A 430 39.860 42.954 30.324 1.00 0.00 O +HETATM 1975 H1 HOH A 430 39.791 43.906 30.395 1.00 0.00 H +HETATM 1976 H2 HOH A 430 40.792 42.793 30.176 1.00 0.00 H +HETATM 1977 O HOH A 431 38.798 45.880 20.803 1.00 0.00 O +HETATM 1978 H1 HOH A 431 38.055 45.326 20.563 1.00 0.00 H +HETATM 1979 H2 HOH A 431 39.567 45.382 20.528 1.00 0.00 H +HETATM 1980 O HOH A 432 45.015 37.429 19.414 1.00 0.00 O +HETATM 1981 H1 HOH A 432 44.101 37.343 19.683 1.00 0.00 H +HETATM 1982 H2 HOH A 432 45.147 38.372 19.315 1.00 0.00 H +HETATM 1983 O HOH A 433 44.199 45.841 32.212 1.00 0.00 O +HETATM 1984 H1 HOH A 433 44.375 44.909 32.336 1.00 0.00 H +HETATM 1985 H2 HOH A 433 43.404 46.004 32.719 1.00 0.00 H +HETATM 1986 O HOH A 434 40.469 45.756 25.233 1.00 0.00 O +HETATM 1987 H1 HOH A 434 40.591 44.929 24.767 1.00 0.00 H +HETATM 1988 H2 HOH A 434 40.084 45.504 26.072 1.00 0.00 H +HETATM 1989 O HOH A 435 43.026 47.256 20.904 1.00 0.00 O +HETATM 1990 H1 HOH A 435 43.418 47.394 20.042 1.00 0.00 H +HETATM 1991 H2 HOH A 435 42.357 47.936 20.975 1.00 0.00 H +HETATM 1992 O HOH A 436 35.489 44.369 30.418 1.00 0.00 O +HETATM 1993 H1 HOH A 436 35.731 44.729 31.272 1.00 0.00 H +HETATM 1994 H2 HOH A 436 34.729 43.816 30.599 1.00 0.00 H +HETATM 1995 O HOH A 437 40.098 44.180 33.631 1.00 0.00 O +HETATM 1996 H1 HOH A 437 39.438 43.545 33.353 1.00 0.00 H +HETATM 1997 H2 HOH A 437 40.904 43.669 33.707 1.00 0.00 H +HETATM 1998 O HOH A 438 46.272 47.511 32.818 1.00 0.00 O +HETATM 1999 H1 HOH A 438 45.554 46.928 32.570 1.00 0.00 H +HETATM 2000 H2 HOH A 438 45.871 48.145 33.413 1.00 0.00 H +HETATM 2001 O HOH A 439 45.056 47.025 22.800 1.00 0.00 O +HETATM 2002 H1 HOH A 439 44.726 46.664 23.622 1.00 0.00 H +HETATM 2003 H2 HOH A 439 44.269 47.278 22.317 1.00 0.00 H +HETATM 2004 O HOH A 440 41.200 49.211 21.698 1.00 0.00 O +HETATM 2005 H1 HOH A 440 41.394 50.113 21.952 1.00 0.00 H +HETATM 2006 H2 HOH A 440 41.289 48.709 22.508 1.00 0.00 H +HETATM 2007 O HOH A 441 33.388 43.619 17.868 1.00 0.00 O +HETATM 2008 H1 HOH A 441 33.649 44.151 17.116 1.00 0.00 H +HETATM 2009 H2 HOH A 441 33.287 44.247 18.582 1.00 0.00 H +HETATM 2010 O HOH A 442 42.745 44.869 22.184 1.00 0.00 O +HETATM 2011 H1 HOH A 442 42.742 45.714 21.735 1.00 0.00 H +HETATM 2012 H2 HOH A 442 42.991 45.077 23.085 1.00 0.00 H +HETATM 2013 O HOH A 443 38.570 34.597 22.907 1.00 0.00 O +HETATM 2014 H1 HOH A 443 38.622 34.926 23.804 1.00 0.00 H +HETATM 2015 H2 HOH A 443 37.637 34.437 22.764 1.00 0.00 H +HETATM 2016 O HOH A 444 45.153 47.516 28.161 1.00 0.00 O +HETATM 2017 H1 HOH A 444 44.556 46.929 28.626 1.00 0.00 H +HETATM 2018 H2 HOH A 444 45.888 47.635 28.762 1.00 0.00 H +HETATM 2019 O HOH A 445 47.089 47.752 30.216 1.00 0.00 O +HETATM 2020 H1 HOH A 445 47.690 48.494 30.145 1.00 0.00 H +HETATM 2021 H2 HOH A 445 46.801 47.763 31.129 1.00 0.00 H +HETATM 2022 O HOH A 446 35.894 37.366 30.478 1.00 0.00 O +HETATM 2023 H1 HOH A 446 34.941 37.295 30.538 1.00 0.00 H +HETATM 2024 H2 HOH A 446 36.216 36.970 31.287 1.00 0.00 H +HETATM 2025 O HOH A 447 44.917 49.049 34.604 1.00 0.00 O +HETATM 2026 H1 HOH A 447 44.691 49.951 34.832 1.00 0.00 H +HETATM 2027 H2 HOH A 447 44.281 48.516 35.080 1.00 0.00 H +HETATM 2028 O HOH A 448 36.552 44.465 20.009 1.00 0.00 O +HETATM 2029 H1 HOH A 448 36.144 45.289 19.744 1.00 0.00 H +HETATM 2030 H2 HOH A 448 36.522 43.920 19.222 1.00 0.00 H +HETATM 2031 O HOH A 449 44.656 40.233 27.867 1.00 0.00 O +HETATM 2032 H1 HOH A 449 44.919 41.147 27.761 1.00 0.00 H +HETATM 2033 H2 HOH A 449 44.250 40.199 28.733 1.00 0.00 H +HETATM 2034 O HOH A 450 41.594 40.679 21.155 1.00 0.00 O +HETATM 2035 H1 HOH A 450 40.968 41.082 21.757 1.00 0.00 H +HETATM 2036 H2 HOH A 450 42.171 40.164 21.718 1.00 0.00 H +HETATM 2037 O HOH A 451 42.485 42.565 29.792 1.00 0.00 O +HETATM 2038 H1 HOH A 451 43.358 42.954 29.847 1.00 0.00 H +HETATM 2039 H2 HOH A 451 42.636 41.624 29.876 1.00 0.00 H +HETATM 2040 O HOH A 452 47.373 37.251 22.003 1.00 0.00 O +HETATM 2041 H1 HOH A 452 48.149 37.397 21.462 1.00 0.00 H +HETATM 2042 H2 HOH A 452 47.065 36.380 21.750 1.00 0.00 H +HETATM 2043 O HOH A 453 39.896 39.082 19.653 1.00 0.00 O +HETATM 2044 H1 HOH A 453 40.487 39.685 20.104 1.00 0.00 H +HETATM 2045 H2 HOH A 453 39.032 39.484 19.739 1.00 0.00 H +HETATM 2046 O HOH A 454 40.357 46.350 17.832 1.00 0.00 O +HETATM 2047 H1 HOH A 454 40.560 45.776 18.571 1.00 0.00 H +HETATM 2048 H2 HOH A 454 40.266 45.756 17.086 1.00 0.00 H +HETATM 2049 O HOH A 455 36.864 42.524 18.054 1.00 0.00 O +HETATM 2050 H1 HOH A 455 36.272 41.773 18.091 1.00 0.00 H +HETATM 2051 H2 HOH A 455 37.720 42.145 17.857 1.00 0.00 H +HETATM 2052 O HOH A 456 36.145 48.852 21.497 1.00 0.00 O +HETATM 2053 H1 HOH A 456 36.017 49.799 21.540 1.00 0.00 H +HETATM 2054 H2 HOH A 456 37.070 48.745 21.273 1.00 0.00 H +HETATM 2055 O HOH A 457 47.112 45.709 34.894 1.00 0.00 O +HETATM 2056 H1 HOH A 457 47.059 46.422 34.257 1.00 0.00 H +HETATM 2057 H2 HOH A 457 48.034 45.683 35.148 1.00 0.00 H +HETATM 2058 O HOH A 458 35.845 45.133 33.046 1.00 0.00 O +HETATM 2059 H1 HOH A 458 35.924 44.208 33.280 1.00 0.00 H +HETATM 2060 H2 HOH A 458 35.104 45.449 33.565 1.00 0.00 H +HETATM 2061 O HOH A 459 44.491 47.542 18.551 1.00 0.00 O +HETATM 2062 H1 HOH A 459 44.712 46.791 17.999 1.00 0.00 H +HETATM 2063 H2 HOH A 459 44.570 48.298 17.969 1.00 0.00 H +HETATM 2064 O HOH A 460 41.945 46.247 33.661 1.00 0.00 O +HETATM 2065 H1 HOH A 460 41.513 47.069 33.430 1.00 0.00 H +HETATM 2066 H2 HOH A 460 41.262 45.583 33.569 1.00 0.00 H +HETATM 2067 O HOH A 461 47.693 44.813 18.530 1.00 0.00 O +HETATM 2068 H1 HOH A 461 47.463 45.416 19.237 1.00 0.00 H +HETATM 2069 H2 HOH A 461 48.630 44.954 18.390 1.00 0.00 H +HETATM 2070 O HOH A 462 36.101 42.453 33.473 1.00 0.00 O +HETATM 2071 H1 HOH A 462 36.022 42.156 34.380 1.00 0.00 H +HETATM 2072 H2 HOH A 462 37.017 42.294 33.248 1.00 0.00 H +HETATM 2073 O HOH A 463 40.991 44.541 19.843 1.00 0.00 O +HETATM 2074 H1 HOH A 463 41.673 44.447 20.508 1.00 0.00 H +HETATM 2075 H2 HOH A 463 41.186 43.857 19.202 1.00 0.00 H +HETATM 2076 O HOH A 464 38.672 42.005 32.618 1.00 0.00 O +HETATM 2077 H1 HOH A 464 38.951 41.094 32.713 1.00 0.00 H +HETATM 2078 H2 HOH A 464 38.984 42.262 31.750 1.00 0.00 H +HETATM 2079 O HOH A 465 45.429 45.471 17.070 1.00 0.00 O +HETATM 2080 H1 HOH A 465 45.264 44.813 16.396 1.00 0.00 H +HETATM 2081 H2 HOH A 465 46.187 45.138 17.550 1.00 0.00 H +HETATM 2082 O HOH A 466 39.392 39.163 32.759 1.00 0.00 O +HETATM 2083 H1 HOH A 466 39.511 38.216 32.829 1.00 0.00 H +HETATM 2084 H2 HOH A 466 38.781 39.274 32.031 1.00 0.00 H +HETATM 2085 O HOH A 467 42.265 37.555 28.705 1.00 0.00 O +HETATM 2086 H1 HOH A 467 42.196 37.665 27.756 1.00 0.00 H +HETATM 2087 H2 HOH A 467 41.364 37.409 28.994 1.00 0.00 H +HETATM 2088 O HOH A 468 43.345 45.991 29.549 1.00 0.00 O +HETATM 2089 H1 HOH A 468 43.729 45.823 30.410 1.00 0.00 H +HETATM 2090 H2 HOH A 468 42.648 46.625 29.717 1.00 0.00 H +HETATM 2091 O HOH A 469 44.703 43.176 32.475 1.00 0.00 O +HETATM 2092 H1 HOH A 469 45.544 43.066 32.918 1.00 0.00 H +HETATM 2093 H2 HOH A 469 44.893 42.997 31.554 1.00 0.00 H +HETATM 2094 O HOH A 470 45.207 43.199 29.784 1.00 0.00 O +HETATM 2095 H1 HOH A 470 45.304 43.050 28.843 1.00 0.00 H +HETATM 2096 H2 HOH A 470 45.883 43.842 29.996 1.00 0.00 H +HETATM 2097 O HOH A 471 39.161 41.464 16.831 1.00 0.00 O +HETATM 2098 H1 HOH A 471 38.986 40.526 16.759 1.00 0.00 H +HETATM 2099 H2 HOH A 471 39.224 41.767 15.926 1.00 0.00 H +HETATM 2100 O HOH A 472 42.029 40.018 32.729 1.00 0.00 O +HETATM 2101 H1 HOH A 472 42.455 39.588 33.471 1.00 0.00 H +HETATM 2102 H2 HOH A 472 41.128 39.696 32.751 1.00 0.00 H +HETATM 2103 O HOH A 473 48.428 42.264 36.008 1.00 0.00 O +HETATM 2104 H1 HOH A 473 48.031 42.747 36.733 1.00 0.00 H +HETATM 2105 H2 HOH A 473 48.500 41.365 36.330 1.00 0.00 H +HETATM 2106 O HOH A 474 47.284 35.970 19.099 1.00 0.00 O +HETATM 2107 H1 HOH A 474 47.190 35.363 19.834 1.00 0.00 H +HETATM 2108 H2 HOH A 474 46.483 36.493 19.116 1.00 0.00 H +HETATM 2109 O HOH A 475 38.474 38.862 16.220 1.00 0.00 O +HETATM 2110 H1 HOH A 475 39.014 38.555 15.492 1.00 0.00 H +HETATM 2111 H2 HOH A 475 38.512 38.154 16.863 1.00 0.00 H +HETATM 2112 O HOH A 476 41.422 36.822 17.325 1.00 0.00 O +HETATM 2113 H1 HOH A 476 40.918 36.691 16.522 1.00 0.00 H +HETATM 2114 H2 HOH A 476 40.924 36.359 17.999 1.00 0.00 H +HETATM 2115 O HOH A 477 38.856 48.626 17.869 1.00 0.00 O +HETATM 2116 H1 HOH A 477 38.702 48.744 18.806 1.00 0.00 H +HETATM 2117 H2 HOH A 477 39.386 47.831 17.812 1.00 0.00 H +HETATM 2118 O HOH A 478 41.620 47.876 23.967 1.00 0.00 O +HETATM 2119 H1 HOH A 478 42.263 48.038 24.657 1.00 0.00 H +HETATM 2120 H2 HOH A 478 41.086 47.155 24.301 1.00 0.00 H +HETATM 2121 O HOH A 479 35.512 44.869 22.692 1.00 0.00 O +HETATM 2122 H1 HOH A 479 34.645 44.541 22.454 1.00 0.00 H +HETATM 2123 H2 HOH A 479 36.053 44.695 21.922 1.00 0.00 H +HETATM 2124 O HOH A 480 36.819 44.928 28.147 1.00 0.00 O +HETATM 2125 H1 HOH A 480 36.385 44.763 28.984 1.00 0.00 H +HETATM 2126 H2 HOH A 480 36.670 44.130 27.639 1.00 0.00 H +HETATM 2127 O HOH A 481 35.216 41.072 31.242 1.00 0.00 O +HETATM 2128 H1 HOH A 481 34.430 40.571 31.458 1.00 0.00 H +HETATM 2129 H2 HOH A 481 35.382 41.605 32.019 1.00 0.00 H +HETATM 2130 O HOH A 482 34.182 41.487 19.411 1.00 0.00 O +HETATM 2131 H1 HOH A 482 33.687 41.680 20.207 1.00 0.00 H +HETATM 2132 H2 HOH A 482 33.928 42.176 18.798 1.00 0.00 H +HETATM 2133 O HOH A 483 36.117 39.886 17.250 1.00 0.00 O +HETATM 2134 H1 HOH A 483 36.855 39.505 16.773 1.00 0.00 H +HETATM 2135 H2 HOH A 483 35.403 39.904 16.612 1.00 0.00 H +HETATM 2136 O HOH A 484 35.972 36.498 17.199 1.00 0.00 O +HETATM 2137 H1 HOH A 484 36.690 36.843 17.728 1.00 0.00 H +HETATM 2138 H2 HOH A 484 36.396 36.158 16.411 1.00 0.00 H +HETATM 2139 O HOH A 485 36.522 34.667 26.570 1.00 0.00 O +HETATM 2140 H1 HOH A 485 37.283 34.928 26.051 1.00 0.00 H +HETATM 2141 H2 HOH A 485 36.710 34.991 27.450 1.00 0.00 H +HETATM 2142 O HOH A 486 37.348 35.639 28.999 1.00 0.00 O +HETATM 2143 H1 HOH A 486 36.800 36.345 29.342 1.00 0.00 H +HETATM 2144 H2 HOH A 486 37.332 34.970 29.683 1.00 0.00 H +HETATM 2145 O HOH A 487 38.080 49.071 33.362 1.00 0.00 O +HETATM 2146 H1 HOH A 487 37.864 49.100 34.294 1.00 0.00 H +HETATM 2147 H2 HOH A 487 37.764 49.906 33.017 1.00 0.00 H +HETATM 2148 O HOH A 488 43.605 36.492 33.625 1.00 0.00 O +HETATM 2149 H1 HOH A 488 43.724 37.384 33.951 1.00 0.00 H +HETATM 2150 H2 HOH A 488 44.460 36.078 33.743 1.00 0.00 H +HETATM 2151 O HOH A 489 45.881 35.086 33.987 1.00 0.00 O +HETATM 2152 H1 HOH A 489 45.985 34.152 33.808 1.00 0.00 H +HETATM 2153 H2 HOH A 489 46.554 35.282 34.639 1.00 0.00 H +HETATM 2154 O HOH A 490 36.970 36.014 32.529 1.00 0.00 O +HETATM 2155 H1 HOH A 490 37.063 35.124 32.189 1.00 0.00 H +HETATM 2156 H2 HOH A 490 37.846 36.246 32.836 1.00 0.00 H +HETATM 2157 O HOH A 491 46.267 34.139 28.739 1.00 0.00 O +HETATM 2158 H1 HOH A 491 45.820 34.965 28.553 1.00 0.00 H +HETATM 2159 H2 HOH A 491 45.917 33.863 29.586 1.00 0.00 H +HETATM 2160 O HOH A 492 38.222 50.400 30.405 1.00 0.00 O +HETATM 2161 H1 HOH A 492 37.489 49.815 30.596 1.00 0.00 H +HETATM 2162 H2 HOH A 492 38.377 50.290 29.467 1.00 0.00 H +HETATM 2163 O HOH A 493 44.591 36.182 27.833 1.00 0.00 O +HETATM 2164 H1 HOH A 493 43.871 36.604 28.302 1.00 0.00 H +HETATM 2165 H2 HOH A 493 44.174 35.472 27.344 1.00 0.00 H +HETATM 2166 O HOH A 494 35.954 37.936 21.564 1.00 0.00 O +HETATM 2167 H1 HOH A 494 36.110 36.997 21.460 1.00 0.00 H +HETATM 2168 H2 HOH A 494 35.227 38.125 20.970 1.00 0.00 H +HETATM 2169 O HOH A 495 43.104 39.076 22.812 1.00 0.00 O +HETATM 2170 H1 HOH A 495 43.185 38.166 23.097 1.00 0.00 H +HETATM 2171 H2 HOH A 495 43.967 39.295 22.462 1.00 0.00 H +HETATM 2172 O HOH A 496 46.128 36.453 24.348 1.00 0.00 O +HETATM 2173 H1 HOH A 496 46.125 37.102 25.052 1.00 0.00 H +HETATM 2174 H2 HOH A 496 46.651 36.855 23.654 1.00 0.00 H +HETATM 2175 O HOH A 497 38.357 37.168 18.397 1.00 0.00 O +HETATM 2176 H1 HOH A 497 38.796 36.343 18.605 1.00 0.00 H +HETATM 2177 H2 HOH A 497 38.867 37.834 18.859 1.00 0.00 H +HETATM 2178 O HOH A 498 40.342 36.321 21.778 1.00 0.00 O +HETATM 2179 H1 HOH A 498 39.699 35.741 22.186 1.00 0.00 H +HETATM 2180 H2 HOH A 498 40.288 37.132 22.285 1.00 0.00 H +HETATM 2181 O HOH A 499 39.614 36.484 33.067 1.00 0.00 O +HETATM 2182 H1 HOH A 499 39.830 35.911 32.331 1.00 0.00 H +HETATM 2183 H2 HOH A 499 40.146 36.155 33.791 1.00 0.00 H +HETATM 2184 O HOH A 500 38.725 48.555 20.676 1.00 0.00 O +HETATM 2185 H1 HOH A 500 39.582 48.841 20.991 1.00 0.00 H +HETATM 2186 H2 HOH A 500 38.751 47.601 20.743 1.00 0.00 H +HETATM 2187 O HOH A 501 47.663 35.599 35.994 1.00 0.00 O +HETATM 2188 H1 HOH A 501 47.170 35.855 36.774 1.00 0.00 H +HETATM 2189 H2 HOH A 501 48.579 35.622 36.271 1.00 0.00 H +HETATM 2190 O HOH A 502 45.980 44.023 6.666 1.00 0.00 O +HETATM 2191 H1 HOH A 502 46.388 43.205 6.380 1.00 0.00 H +HETATM 2192 H2 HOH A 502 45.966 44.571 5.881 1.00 0.00 H +HETATM 2193 O HOH A 503 44.124 45.767 7.731 1.00 0.00 O +HETATM 2194 H1 HOH A 503 43.717 45.370 8.501 1.00 0.00 H +HETATM 2195 H2 HOH A 503 44.638 45.060 7.341 1.00 0.00 H +HETATM 2196 O HOH A 504 39.349 46.026 8.192 1.00 0.00 O +HETATM 2197 H1 HOH A 504 38.451 45.730 8.042 1.00 0.00 H +HETATM 2198 H2 HOH A 504 39.868 45.222 8.200 1.00 0.00 H +HETATM 2199 O HOH A 505 37.901 48.968 10.510 1.00 0.00 O +HETATM 2200 H1 HOH A 505 38.739 48.861 10.060 1.00 0.00 H +HETATM 2201 H2 HOH A 505 37.443 48.140 10.363 1.00 0.00 H +HETATM 2202 O HOH A 506 36.832 45.077 7.691 1.00 0.00 O +HETATM 2203 H1 HOH A 506 36.921 44.198 8.059 1.00 0.00 H +HETATM 2204 H2 HOH A 506 36.385 44.943 6.855 1.00 0.00 H +HETATM 2205 O HOH A 507 42.723 48.163 7.934 1.00 0.00 O +HETATM 2206 H1 HOH A 507 43.119 47.299 7.813 1.00 0.00 H +HETATM 2207 H2 HOH A 507 43.307 48.611 8.545 1.00 0.00 H +HETATM 2208 O HOH A 508 36.486 39.458 9.473 1.00 0.00 O +HETATM 2209 H1 HOH A 508 35.718 39.023 9.104 1.00 0.00 H +HETATM 2210 H2 HOH A 508 36.140 40.255 9.876 1.00 0.00 H +HETATM 2211 O HOH A 509 45.369 41.043 7.385 1.00 0.00 O +HETATM 2212 H1 HOH A 509 45.571 40.165 7.709 1.00 0.00 H +HETATM 2213 H2 HOH A 509 45.938 41.154 6.624 1.00 0.00 H +HETATM 2214 O HOH A 510 38.853 39.170 4.131 1.00 0.00 O +HETATM 2215 H1 HOH A 510 39.509 39.766 3.770 1.00 0.00 H +HETATM 2216 H2 HOH A 510 39.091 39.083 5.054 1.00 0.00 H +HETATM 2217 O HOH A 511 37.246 42.637 8.723 1.00 0.00 O +HETATM 2218 H1 HOH A 511 38.064 42.480 9.195 1.00 0.00 H +HETATM 2219 H2 HOH A 511 36.564 42.321 9.315 1.00 0.00 H +HETATM 2220 O HOH A 512 41.196 43.835 8.130 1.00 0.00 O +HETATM 2221 H1 HOH A 512 41.739 44.294 8.770 1.00 0.00 H +HETATM 2222 H2 HOH A 512 41.805 43.257 7.669 1.00 0.00 H +HETATM 2223 O HOH A 513 39.165 37.339 11.673 1.00 0.00 O +HETATM 2224 H1 HOH A 513 38.271 37.002 11.606 1.00 0.00 H +HETATM 2225 H2 HOH A 513 39.182 38.092 11.083 1.00 0.00 H +HETATM 2226 O HOH A 514 45.936 48.103 5.237 1.00 0.00 O +HETATM 2227 H1 HOH A 514 44.991 48.252 5.231 1.00 0.00 H +HETATM 2228 H2 HOH A 514 46.305 48.882 4.821 1.00 0.00 H +HETATM 2229 O HOH A 515 41.182 48.200 11.964 1.00 0.00 O +HETATM 2230 H1 HOH A 515 41.090 49.069 12.356 1.00 0.00 H +HETATM 2231 H2 HOH A 515 40.858 48.306 11.069 1.00 0.00 H +HETATM 2232 O HOH A 516 39.118 39.533 10.119 1.00 0.00 O +HETATM 2233 H1 HOH A 516 39.309 40.466 10.024 1.00 0.00 H +HETATM 2234 H2 HOH A 516 38.214 39.442 9.817 1.00 0.00 H +HETATM 2235 O HOH A 517 40.821 50.691 13.068 1.00 0.00 O +HETATM 2236 H1 HOH A 517 41.109 51.526 12.697 1.00 0.00 H +HETATM 2237 H2 HOH A 517 39.870 50.699 12.967 1.00 0.00 H +HETATM 2238 O HOH A 518 43.064 38.013 6.436 1.00 0.00 O +HETATM 2239 H1 HOH A 518 43.702 38.379 5.823 1.00 0.00 H +HETATM 2240 H2 HOH A 518 42.643 37.305 5.949 1.00 0.00 H +HETATM 2241 O HOH A 519 46.703 46.269 10.535 1.00 0.00 O +HETATM 2242 H1 HOH A 519 46.772 46.629 9.651 1.00 0.00 H +HETATM 2243 H2 HOH A 519 46.781 47.030 11.110 1.00 0.00 H +HETATM 2244 O HOH A 520 45.741 45.437 4.336 1.00 0.00 O +HETATM 2245 H1 HOH A 520 44.799 45.565 4.224 1.00 0.00 H +HETATM 2246 H2 HOH A 520 46.076 46.307 4.556 1.00 0.00 H +HETATM 2247 O HOH A 521 40.949 44.861 5.473 1.00 0.00 O +HETATM 2248 H1 HOH A 521 40.421 44.201 5.024 1.00 0.00 H +HETATM 2249 H2 HOH A 521 41.062 44.516 6.359 1.00 0.00 H +HETATM 2250 O HOH A 522 40.340 48.254 9.362 1.00 0.00 O +HETATM 2251 H1 HOH A 522 39.961 47.452 9.001 1.00 0.00 H +HETATM 2252 H2 HOH A 522 41.115 48.415 8.824 1.00 0.00 H +HETATM 2253 O HOH A 523 39.666 42.233 9.886 1.00 0.00 O +HETATM 2254 H1 HOH A 523 40.208 42.707 9.254 1.00 0.00 H +HETATM 2255 H2 HOH A 523 39.888 42.623 10.731 1.00 0.00 H +HETATM 2256 O HOH A 524 42.618 49.817 15.016 1.00 0.00 O +HETATM 2257 H1 HOH A 524 42.348 48.911 15.165 1.00 0.00 H +HETATM 2258 H2 HOH A 524 42.005 50.145 14.358 1.00 0.00 H +HETATM 2259 O HOH A 525 39.789 46.047 12.886 1.00 0.00 O +HETATM 2260 H1 HOH A 525 40.362 46.740 12.559 1.00 0.00 H +HETATM 2261 H2 HOH A 525 38.947 46.480 13.030 1.00 0.00 H +HETATM 2262 O HOH A 526 37.308 44.343 3.061 1.00 0.00 O +HETATM 2263 H1 HOH A 526 37.396 45.259 3.328 1.00 0.00 H +HETATM 2264 H2 HOH A 526 37.087 44.386 2.131 1.00 0.00 H +HETATM 2265 O HOH A 527 34.782 48.864 10.096 1.00 0.00 O +HETATM 2266 H1 HOH A 527 35.285 49.542 9.646 1.00 0.00 H +HETATM 2267 H2 HOH A 527 35.275 48.058 9.942 1.00 0.00 H +HETATM 2268 O HOH A 528 37.421 46.848 3.945 1.00 0.00 O +HETATM 2269 H1 HOH A 528 36.682 47.411 4.173 1.00 0.00 H +HETATM 2270 H2 HOH A 528 38.105 47.085 4.572 1.00 0.00 H +HETATM 2271 O HOH A 529 35.106 48.551 12.842 1.00 0.00 O +HETATM 2272 H1 HOH A 529 34.985 48.719 11.907 1.00 0.00 H +HETATM 2273 H2 HOH A 529 35.986 48.179 12.906 1.00 0.00 H +HETATM 2274 O HOH A 530 39.434 39.320 6.808 1.00 0.00 O +HETATM 2275 H1 HOH A 530 38.959 40.148 6.746 1.00 0.00 H +HETATM 2276 H2 HOH A 530 40.265 39.551 7.224 1.00 0.00 H +HETATM 2277 O HOH A 531 43.582 40.407 11.969 1.00 0.00 O +HETATM 2278 H1 HOH A 531 43.203 40.313 12.843 1.00 0.00 H +HETATM 2279 H2 HOH A 531 43.006 39.895 11.402 1.00 0.00 H +HETATM 2280 O HOH A 532 46.789 42.852 16.202 1.00 0.00 O +HETATM 2281 H1 HOH A 532 46.758 41.902 16.318 1.00 0.00 H +HETATM 2282 H2 HOH A 532 47.448 43.148 16.830 1.00 0.00 H +HETATM 2283 O HOH A 533 41.878 40.052 7.742 1.00 0.00 O +HETATM 2284 H1 HOH A 533 42.239 40.874 7.409 1.00 0.00 H +HETATM 2285 H2 HOH A 533 42.327 39.373 7.238 1.00 0.00 H +HETATM 2286 O HOH A 534 39.304 43.000 4.407 1.00 0.00 O +HETATM 2287 H1 HOH A 534 38.834 42.506 5.080 1.00 0.00 H +HETATM 2288 H2 HOH A 534 38.615 43.410 3.886 1.00 0.00 H +HETATM 2289 O HOH A 535 45.656 42.964 3.163 1.00 0.00 O +HETATM 2290 H1 HOH A 535 45.707 43.836 3.554 1.00 0.00 H +HETATM 2291 H2 HOH A 535 45.623 43.125 2.220 1.00 0.00 H +HETATM 2292 O HOH A 536 42.373 43.023 15.151 1.00 0.00 O +HETATM 2293 H1 HOH A 536 42.304 42.138 14.793 1.00 0.00 H +HETATM 2294 H2 HOH A 536 43.255 43.309 14.913 1.00 0.00 H +HETATM 2295 O HOH A 537 46.939 41.739 5.266 1.00 0.00 O +HETATM 2296 H1 HOH A 537 46.544 42.074 4.461 1.00 0.00 H +HETATM 2297 H2 HOH A 537 47.764 41.345 4.982 1.00 0.00 H +HETATM 2298 O HOH A 538 37.359 40.302 13.105 1.00 0.00 O +HETATM 2299 H1 HOH A 538 36.752 41.031 12.975 1.00 0.00 H +HETATM 2300 H2 HOH A 538 36.802 39.524 13.108 1.00 0.00 H +HETATM 2301 O HOH A 539 42.894 38.995 16.623 1.00 0.00 O +HETATM 2302 H1 HOH A 539 42.335 38.281 16.932 1.00 0.00 H +HETATM 2303 H2 HOH A 539 42.951 39.594 17.367 1.00 0.00 H +HETATM 2304 O HOH A 540 35.314 37.501 6.696 1.00 0.00 O +HETATM 2305 H1 HOH A 540 34.791 37.961 7.352 1.00 0.00 H +HETATM 2306 H2 HOH A 540 35.826 36.867 7.199 1.00 0.00 H +HETATM 2307 O HOH A 541 45.957 42.819 9.415 1.00 0.00 O +HETATM 2308 H1 HOH A 541 46.252 43.585 8.923 1.00 0.00 H +HETATM 2309 H2 HOH A 541 45.670 42.199 8.744 1.00 0.00 H +HETATM 2310 O HOH A 542 43.020 42.321 6.771 1.00 0.00 O +HETATM 2311 H1 HOH A 542 43.063 42.192 5.823 1.00 0.00 H +HETATM 2312 H2 HOH A 542 43.881 42.049 7.089 1.00 0.00 H +HETATM 2313 O HOH A 543 37.976 41.593 6.325 1.00 0.00 O +HETATM 2314 H1 HOH A 543 37.638 41.992 7.126 1.00 0.00 H +HETATM 2315 H2 HOH A 543 37.263 41.034 6.016 1.00 0.00 H +HETATM 2316 O HOH A 544 46.029 38.583 8.439 1.00 0.00 O +HETATM 2317 H1 HOH A 544 46.296 39.068 9.220 1.00 0.00 H +HETATM 2318 H2 HOH A 544 45.264 38.080 8.719 1.00 0.00 H +HETATM 2319 O HOH A 545 37.583 47.542 13.627 1.00 0.00 O +HETATM 2320 H1 HOH A 545 37.080 46.885 14.108 1.00 0.00 H +HETATM 2321 H2 HOH A 545 37.766 48.223 14.274 1.00 0.00 H +HETATM 2322 O HOH A 546 42.837 44.942 9.968 1.00 0.00 O +HETATM 2323 H1 HOH A 546 42.917 44.234 10.608 1.00 0.00 H +HETATM 2324 H2 HOH A 546 43.096 45.729 10.448 1.00 0.00 H +HETATM 2325 O HOH A 547 36.274 39.705 5.279 1.00 0.00 O +HETATM 2326 H1 HOH A 547 35.989 38.888 5.689 1.00 0.00 H +HETATM 2327 H2 HOH A 547 36.972 39.442 4.680 1.00 0.00 H +HETATM 2328 O HOH A 548 40.398 43.470 12.208 1.00 0.00 O +HETATM 2329 H1 HOH A 548 40.209 44.397 12.354 1.00 0.00 H +HETATM 2330 H2 HOH A 548 41.354 43.417 12.217 1.00 0.00 H +HETATM 2331 O HOH A 549 44.241 46.559 14.156 1.00 0.00 O +HETATM 2332 H1 HOH A 549 44.439 45.644 14.357 1.00 0.00 H +HETATM 2333 H2 HOH A 549 43.531 46.788 14.756 1.00 0.00 H +HETATM 2334 O HOH A 550 39.557 47.213 5.661 1.00 0.00 O +HETATM 2335 H1 HOH A 550 40.083 46.443 5.442 1.00 0.00 H +HETATM 2336 H2 HOH A 550 39.391 47.131 6.600 1.00 0.00 H +HETATM 2337 O HOH A 551 35.859 45.023 12.006 1.00 0.00 O +HETATM 2338 H1 HOH A 551 35.877 45.419 12.877 1.00 0.00 H +HETATM 2339 H2 HOH A 551 35.744 44.087 12.170 1.00 0.00 H +HETATM 2340 O HOH A 552 40.497 45.035 15.369 1.00 0.00 O +HETATM 2341 H1 HOH A 552 40.128 45.243 14.511 1.00 0.00 H +HETATM 2342 H2 HOH A 552 41.054 44.273 15.211 1.00 0.00 H +HETATM 2343 O HOH A 553 46.287 48.241 14.797 1.00 0.00 O +HETATM 2344 H1 HOH A 553 45.618 47.607 14.540 1.00 0.00 H +HETATM 2345 H2 HOH A 553 45.881 48.747 15.501 1.00 0.00 H +HETATM 2346 O HOH A 554 46.224 47.465 8.004 1.00 0.00 O +HETATM 2347 H1 HOH A 554 46.404 47.763 7.112 1.00 0.00 H +HETATM 2348 H2 HOH A 554 45.504 46.842 7.907 1.00 0.00 H +HETATM 2349 O HOH A 555 43.231 48.552 5.266 1.00 0.00 O +HETATM 2350 H1 HOH A 555 42.994 48.550 6.193 1.00 0.00 H +HETATM 2351 H2 HOH A 555 42.469 48.927 4.825 1.00 0.00 H +HETATM 2352 O HOH A 556 43.138 45.957 4.232 1.00 0.00 O +HETATM 2353 H1 HOH A 556 43.088 46.868 4.519 1.00 0.00 H +HETATM 2354 H2 HOH A 556 42.361 45.544 4.610 1.00 0.00 H +HETATM 2355 O HOH A 557 38.360 35.413 4.970 1.00 0.00 O +HETATM 2356 H1 HOH A 557 38.333 35.940 5.769 1.00 0.00 H +HETATM 2357 H2 HOH A 557 37.528 34.940 4.967 1.00 0.00 H +HETATM 2358 O HOH A 558 44.591 48.916 9.769 1.00 0.00 O +HETATM 2359 H1 HOH A 558 44.394 48.255 10.432 1.00 0.00 H +HETATM 2360 H2 HOH A 558 45.354 48.570 9.306 1.00 0.00 H +HETATM 2361 O HOH A 559 46.672 48.528 12.052 1.00 0.00 O +HETATM 2362 H1 HOH A 559 46.175 49.317 11.838 1.00 0.00 H +HETATM 2363 H2 HOH A 559 46.683 48.503 13.008 1.00 0.00 H +HETATM 2364 O HOH A 560 35.312 38.436 13.221 1.00 0.00 O +HETATM 2365 H1 HOH A 560 35.017 38.950 13.973 1.00 0.00 H +HETATM 2366 H2 HOH A 560 34.601 37.816 13.061 1.00 0.00 H +HETATM 2367 O HOH A 561 44.740 49.609 16.683 1.00 0.00 O +HETATM 2368 H1 HOH A 561 44.956 50.504 16.947 1.00 0.00 H +HETATM 2369 H2 HOH A 561 43.989 49.707 16.097 1.00 0.00 H +HETATM 2370 O HOH A 562 46.043 40.256 10.607 1.00 0.00 O +HETATM 2371 H1 HOH A 562 46.174 41.180 10.392 1.00 0.00 H +HETATM 2372 H2 HOH A 562 45.282 40.250 11.187 1.00 0.00 H +HETATM 2373 O HOH A 563 40.909 40.897 3.621 1.00 0.00 O +HETATM 2374 H1 HOH A 563 40.462 41.721 3.815 1.00 0.00 H +HETATM 2375 H2 HOH A 563 41.834 41.084 3.780 1.00 0.00 H +HETATM 2376 O HOH A 564 43.111 43.102 11.932 1.00 0.00 O +HETATM 2377 H1 HOH A 564 43.982 43.477 12.065 1.00 0.00 H +HETATM 2378 H2 HOH A 564 43.258 42.156 11.915 1.00 0.00 H +HETATM 2379 O HOH A 565 44.917 38.904 4.503 1.00 0.00 O +HETATM 2380 H1 HOH A 565 44.843 38.363 3.717 1.00 0.00 H +HETATM 2381 H2 HOH A 565 45.685 38.561 4.959 1.00 0.00 H +HETATM 2382 O HOH A 566 35.307 48.433 4.590 1.00 0.00 O +HETATM 2383 H1 HOH A 566 34.478 48.157 4.981 1.00 0.00 H +HETATM 2384 H2 HOH A 566 35.115 49.284 4.197 1.00 0.00 H +HETATM 2385 O HOH A 567 48.649 47.091 15.700 1.00 0.00 O +HETATM 2386 H1 HOH A 567 48.206 46.474 16.282 1.00 0.00 H +HETATM 2387 H2 HOH A 567 47.939 47.579 15.283 1.00 0.00 H +HETATM 2388 O HOH A 568 36.029 45.669 14.732 1.00 0.00 O +HETATM 2389 H1 HOH A 568 36.350 44.804 14.986 1.00 0.00 H +HETATM 2390 H2 HOH A 568 35.292 45.833 15.320 1.00 0.00 H +HETATM 2391 O HOH A 569 42.100 47.226 15.754 1.00 0.00 O +HETATM 2392 H1 HOH A 569 41.504 46.527 15.485 1.00 0.00 H +HETATM 2393 H2 HOH A 569 41.933 47.335 16.691 1.00 0.00 H +HETATM 2394 O HOH A 570 36.707 43.177 15.399 1.00 0.00 O +HETATM 2395 H1 HOH A 570 36.681 43.003 16.340 1.00 0.00 H +HETATM 2396 H2 HOH A 570 37.590 42.920 15.132 1.00 0.00 H +HETATM 2397 O HOH A 571 38.995 42.224 14.227 1.00 0.00 O +HETATM 2398 H1 HOH A 571 38.548 41.504 13.781 1.00 0.00 H +HETATM 2399 H2 HOH A 571 39.526 42.635 13.545 1.00 0.00 H +HETATM 2400 O HOH A 572 39.823 39.190 13.625 1.00 0.00 O +HETATM 2401 H1 HOH A 572 39.794 38.403 13.082 1.00 0.00 H +HETATM 2402 H2 HOH A 572 38.990 39.630 13.456 1.00 0.00 H +HETATM 2403 O HOH A 573 41.856 39.134 10.264 1.00 0.00 O +HETATM 2404 H1 HOH A 573 41.913 39.546 9.402 1.00 0.00 H +HETATM 2405 H2 HOH A 573 40.918 39.113 10.458 1.00 0.00 H +HETATM 2406 O HOH A 574 43.579 47.046 11.532 1.00 0.00 O +HETATM 2407 H1 HOH A 574 43.976 46.882 12.388 1.00 0.00 H +HETATM 2408 H2 HOH A 574 42.751 47.482 11.732 1.00 0.00 H +HETATM 2409 O HOH A 575 44.975 43.908 14.524 1.00 0.00 O +HETATM 2410 H1 HOH A 575 45.634 43.439 15.036 1.00 0.00 H +HETATM 2411 H2 HOH A 575 45.328 43.924 13.635 1.00 0.00 H +HETATM 2412 O HOH A 576 45.671 44.082 11.845 1.00 0.00 O +HETATM 2413 H1 HOH A 576 45.830 43.510 11.094 1.00 0.00 H +HETATM 2414 H2 HOH A 576 46.027 44.930 11.579 1.00 0.00 H +HETATM 2415 O HOH A 577 42.191 40.369 14.347 1.00 0.00 O +HETATM 2416 H1 HOH A 577 42.487 39.879 15.114 1.00 0.00 H +HETATM 2417 H2 HOH A 577 41.343 39.982 14.130 1.00 0.00 H +HETATM 2418 O HOH A 578 46.677 40.191 16.689 1.00 0.00 O +HETATM 2419 H1 HOH A 578 46.778 39.352 16.240 1.00 0.00 H +HETATM 2420 H2 HOH A 578 46.328 39.960 17.551 1.00 0.00 H +HETATM 2421 O HOH A 579 40.790 49.208 4.285 1.00 0.00 O +HETATM 2422 H1 HOH A 579 40.188 49.467 3.587 1.00 0.00 H +HETATM 2423 H2 HOH A 579 40.296 48.571 4.802 1.00 0.00 H +HETATM 2424 O HOH A 580 35.706 44.015 5.300 1.00 0.00 O +HETATM 2425 H1 HOH A 580 34.853 44.280 4.956 1.00 0.00 H +HETATM 2426 H2 HOH A 580 36.301 44.096 4.555 1.00 0.00 H +HETATM 2427 O HOH A 581 36.381 46.699 9.920 1.00 0.00 O +HETATM 2428 H1 HOH A 581 36.222 46.071 10.625 1.00 0.00 H +HETATM 2429 H2 HOH A 581 36.465 46.160 9.133 1.00 0.00 H +HETATM 2430 O HOH A 582 35.531 42.402 13.076 1.00 0.00 O +HETATM 2431 H1 HOH A 582 34.620 42.175 13.265 1.00 0.00 H +HETATM 2432 H2 HOH A 582 35.883 42.698 13.916 1.00 0.00 H +HETATM 2433 O HOH A 583 36.573 35.917 8.755 1.00 0.00 O +HETATM 2434 H1 HOH A 583 37.373 36.259 8.356 1.00 0.00 H +HETATM 2435 H2 HOH A 583 36.604 36.233 9.659 1.00 0.00 H +HETATM 2436 O HOH A 584 36.549 36.647 11.445 1.00 0.00 O +HETATM 2437 H1 HOH A 584 36.332 35.926 12.036 1.00 0.00 H +HETATM 2438 H2 HOH A 584 36.158 37.419 11.855 1.00 0.00 H +HETATM 2439 O HOH A 585 37.876 49.500 15.527 1.00 0.00 O +HETATM 2440 H1 HOH A 585 38.178 49.194 16.383 1.00 0.00 H +HETATM 2441 H2 HOH A 585 38.523 50.155 15.266 1.00 0.00 H +HETATM 2442 O HOH A 586 44.421 36.952 15.495 1.00 0.00 O +HETATM 2443 H1 HOH A 586 43.962 37.721 15.834 1.00 0.00 H +HETATM 2444 H2 HOH A 586 45.332 37.234 15.413 1.00 0.00 H +HETATM 2445 O HOH A 587 47.049 37.778 15.348 1.00 0.00 O +HETATM 2446 H1 HOH A 587 47.547 37.946 14.547 1.00 0.00 H +HETATM 2447 H2 HOH A 587 47.601 37.181 15.852 1.00 0.00 H +HETATM 2448 O HOH A 588 37.496 35.237 15.287 1.00 0.00 O +HETATM 2449 H1 HOH A 588 36.992 35.041 14.497 1.00 0.00 H +HETATM 2450 H2 HOH A 588 37.458 34.431 15.802 1.00 0.00 H +HETATM 2451 O HOH A 589 45.314 35.189 9.776 1.00 0.00 O +HETATM 2452 H1 HOH A 589 44.822 36.009 9.744 1.00 0.00 H +HETATM 2453 H2 HOH A 589 45.288 34.929 10.697 1.00 0.00 H +HETATM 2454 O HOH A 590 38.173 50.685 12.613 1.00 0.00 O +HETATM 2455 H1 HOH A 590 37.280 50.828 12.927 1.00 0.00 H +HETATM 2456 H2 HOH A 590 38.073 50.092 11.868 1.00 0.00 H +HETATM 2457 O HOH A 591 43.694 37.378 9.160 1.00 0.00 O +HETATM 2458 H1 HOH A 591 43.069 37.876 9.687 1.00 0.00 H +HETATM 2459 H2 HOH A 591 43.362 37.447 8.265 1.00 0.00 H +HETATM 2460 O HOH A 592 43.607 41.374 4.236 1.00 0.00 O +HETATM 2461 H1 HOH A 592 44.051 40.532 4.340 1.00 0.00 H +HETATM 2462 H2 HOH A 592 44.255 41.936 3.813 1.00 0.00 H +HETATM 2463 O HOH A 593 46.715 37.420 6.023 1.00 0.00 O +HETATM 2464 H1 HOH A 593 46.549 37.769 6.898 1.00 0.00 H +HETATM 2465 H2 HOH A 593 46.070 36.721 5.917 1.00 0.00 H +HETATM 2466 O HOH A 594 40.011 36.786 3.288 1.00 0.00 O +HETATM 2467 H1 HOH A 594 39.382 36.222 3.738 1.00 0.00 H +HETATM 2468 H2 HOH A 594 39.624 37.660 3.333 1.00 0.00 H +HETATM 2469 O HOH A 595 39.918 36.398 15.160 1.00 0.00 O +HETATM 2470 H1 HOH A 595 40.271 36.064 14.336 1.00 0.00 H +HETATM 2471 H2 HOH A 595 39.050 35.999 15.227 1.00 0.00 H +HETATM 2472 O HOH A 596 48.627 36.119 16.761 1.00 0.00 O +HETATM 2473 H1 HOH A 596 48.156 36.054 17.591 1.00 0.00 H +HETATM 2474 H2 HOH A 596 49.429 35.614 16.900 1.00 0.00 H +HETATM 2475 O HOH A 597 44.308 24.854 62.278 1.00 0.00 O +HETATM 2476 H1 HOH A 597 45.011 24.204 62.269 1.00 0.00 H +HETATM 2477 H2 HOH A 597 44.263 25.171 61.376 1.00 0.00 H +HETATM 2478 O HOH A 598 44.523 26.993 63.922 1.00 0.00 O +HETATM 2479 H1 HOH A 598 43.917 26.771 64.628 1.00 0.00 H +HETATM 2480 H2 HOH A 598 44.462 26.255 63.314 1.00 0.00 H +HETATM 2481 O HOH A 599 38.277 29.335 64.200 1.00 0.00 O +HETATM 2482 H1 HOH A 599 37.755 28.532 64.201 1.00 0.00 H +HETATM 2483 H2 HOH A 599 38.800 29.282 65.000 1.00 0.00 H +HETATM 2484 O HOH A 600 37.579 32.012 63.457 1.00 0.00 O +HETATM 2485 H1 HOH A 600 37.936 31.143 63.641 1.00 0.00 H +HETATM 2486 H2 HOH A 600 38.350 32.567 63.338 1.00 0.00 H +HETATM 2487 O HOH A 601 37.453 22.380 57.688 1.00 0.00 O +HETATM 2488 H1 HOH A 601 36.652 21.939 57.408 1.00 0.00 H +HETATM 2489 H2 HOH A 601 38.152 21.934 57.211 1.00 0.00 H +HETATM 2490 O HOH A 602 35.211 25.442 62.084 1.00 0.00 O +HETATM 2491 H1 HOH A 602 35.248 24.500 61.921 1.00 0.00 H +HETATM 2492 H2 HOH A 602 35.414 25.839 61.237 1.00 0.00 H +HETATM 2493 O HOH A 603 43.817 33.881 61.682 1.00 0.00 O +HETATM 2494 H1 HOH A 603 43.208 34.248 61.041 1.00 0.00 H +HETATM 2495 H2 HOH A 603 44.631 34.367 61.545 1.00 0.00 H +HETATM 2496 O HOH A 604 44.506 29.559 65.015 1.00 0.00 O +HETATM 2497 H1 HOH A 604 44.570 28.678 64.645 1.00 0.00 H +HETATM 2498 H2 HOH A 604 45.271 30.020 64.670 1.00 0.00 H +HETATM 2499 O HOH A 605 36.343 20.782 65.827 1.00 0.00 O +HETATM 2500 H1 HOH A 605 36.786 20.005 66.167 1.00 0.00 H +HETATM 2501 H2 HOH A 605 35.411 20.597 65.945 1.00 0.00 H +HETATM 2502 O HOH A 606 46.078 22.810 62.571 1.00 0.00 O +HETATM 2503 H1 HOH A 606 45.794 21.941 62.853 1.00 0.00 H +HETATM 2504 H2 HOH A 606 46.254 22.712 61.635 1.00 0.00 H +HETATM 2505 O HOH A 607 38.916 21.873 59.967 1.00 0.00 O +HETATM 2506 H1 HOH A 607 38.525 22.394 60.669 1.00 0.00 H +HETATM 2507 H2 HOH A 607 38.384 22.072 59.197 1.00 0.00 H +HETATM 2508 O HOH A 608 37.472 22.891 64.352 1.00 0.00 O +HETATM 2509 H1 HOH A 608 37.815 23.677 64.778 1.00 0.00 H +HETATM 2510 H2 HOH A 608 37.064 22.394 65.061 1.00 0.00 H +HETATM 2511 O HOH A 609 41.047 25.607 63.684 1.00 0.00 O +HETATM 2512 H1 HOH A 609 41.637 25.886 64.383 1.00 0.00 H +HETATM 2513 H2 HOH A 609 41.336 24.721 63.466 1.00 0.00 H +HETATM 2514 O HOH A 610 39.933 18.683 63.855 1.00 0.00 O +HETATM 2515 H1 HOH A 610 40.718 19.222 63.761 1.00 0.00 H +HETATM 2516 H2 HOH A 610 39.206 19.291 63.720 1.00 0.00 H +HETATM 2517 O HOH A 611 44.151 28.767 59.963 1.00 0.00 O +HETATM 2518 H1 HOH A 611 44.271 28.796 59.014 1.00 0.00 H +HETATM 2519 H2 HOH A 611 43.822 29.636 60.190 1.00 0.00 H +HETATM 2520 O HOH A 612 40.007 29.572 66.374 1.00 0.00 O +HETATM 2521 H1 HOH A 612 39.513 30.254 66.831 1.00 0.00 H +HETATM 2522 H2 HOH A 612 40.764 30.030 66.009 1.00 0.00 H +HETATM 2523 O HOH A 613 37.850 20.358 63.434 1.00 0.00 O +HETATM 2524 H1 HOH A 613 37.895 21.293 63.634 1.00 0.00 H +HETATM 2525 H2 HOH A 613 37.177 20.019 64.024 1.00 0.00 H +HETATM 2526 O HOH A 614 38.598 31.601 67.482 1.00 0.00 O +HETATM 2527 H1 HOH A 614 37.794 31.731 66.980 1.00 0.00 H +HETATM 2528 H2 HOH A 614 38.690 32.402 67.999 1.00 0.00 H +HETATM 2529 O HOH A 615 35.744 29.193 55.334 1.00 0.00 O +HETATM 2530 H1 HOH A 615 35.168 29.458 54.615 1.00 0.00 H +HETATM 2531 H2 HOH A 615 35.701 29.920 55.955 1.00 0.00 H +HETATM 2532 O HOH A 616 42.695 19.609 61.231 1.00 0.00 O +HETATM 2533 H1 HOH A 616 43.629 19.403 61.246 1.00 0.00 H +HETATM 2534 H2 HOH A 616 42.275 18.793 60.959 1.00 0.00 H +HETATM 2535 O HOH A 617 47.463 35.105 63.449 1.00 0.00 O +HETATM 2536 H1 HOH A 617 48.365 35.228 63.744 1.00 0.00 H +HETATM 2537 H2 HOH A 617 46.963 35.769 63.925 1.00 0.00 H +HETATM 2538 O HOH A 618 46.783 30.644 63.681 1.00 0.00 O +HETATM 2539 H1 HOH A 618 46.455 30.017 63.037 1.00 0.00 H +HETATM 2540 H2 HOH A 618 47.716 30.442 63.759 1.00 0.00 H +HETATM 2541 O HOH A 619 43.905 25.888 59.789 1.00 0.00 O +HETATM 2542 H1 HOH A 619 43.010 25.621 59.578 1.00 0.00 H +HETATM 2543 H2 HOH A 619 43.865 26.843 59.833 1.00 0.00 H +HETATM 2544 O HOH A 620 44.083 22.265 56.579 1.00 0.00 O +HETATM 2545 H1 HOH A 620 43.171 22.526 56.708 1.00 0.00 H +HETATM 2546 H2 HOH A 620 44.592 22.957 57.002 1.00 0.00 H +HETATM 2547 O HOH A 621 40.642 27.038 61.301 1.00 0.00 O +HETATM 2548 H1 HOH A 621 40.023 26.427 60.902 1.00 0.00 H +HETATM 2549 H2 HOH A 621 40.896 26.619 62.124 1.00 0.00 H +HETATM 2550 O HOH A 622 41.439 31.277 62.713 1.00 0.00 O +HETATM 2551 H1 HOH A 622 40.834 30.569 62.494 1.00 0.00 H +HETATM 2552 H2 HOH A 622 41.665 31.125 63.630 1.00 0.00 H +HETATM 2553 O HOH A 623 38.646 25.280 64.999 1.00 0.00 O +HETATM 2554 H1 HOH A 623 39.438 25.421 64.480 1.00 0.00 H +HETATM 2555 H2 HOH A 623 38.963 25.169 65.895 1.00 0.00 H +HETATM 2556 O HOH A 624 47.932 27.651 55.256 1.00 0.00 O +HETATM 2557 H1 HOH A 624 48.869 27.848 55.265 1.00 0.00 H +HETATM 2558 H2 HOH A 624 47.619 28.013 54.428 1.00 0.00 H +HETATM 2559 O HOH A 625 43.176 31.343 60.638 1.00 0.00 O +HETATM 2560 H1 HOH A 625 43.647 32.155 60.826 1.00 0.00 H +HETATM 2561 H2 HOH A 625 42.555 31.254 61.361 1.00 0.00 H +HETATM 2562 O HOH A 626 37.304 25.122 57.939 1.00 0.00 O +HETATM 2563 H1 HOH A 626 37.527 25.419 57.057 1.00 0.00 H +HETATM 2564 H2 HOH A 626 37.290 24.167 57.874 1.00 0.00 H +HETATM 2565 O HOH A 627 34.790 28.668 63.687 1.00 0.00 O +HETATM 2566 H1 HOH A 627 34.733 28.771 62.737 1.00 0.00 H +HETATM 2567 H2 HOH A 627 35.577 28.141 63.824 1.00 0.00 H +HETATM 2568 O HOH A 628 36.468 30.254 59.505 1.00 0.00 O +HETATM 2569 H1 HOH A 628 36.130 30.564 58.664 1.00 0.00 H +HETATM 2570 H2 HOH A 628 37.381 30.028 59.327 1.00 0.00 H +HETATM 2571 O HOH A 629 45.104 33.519 56.861 1.00 0.00 O +HETATM 2572 H1 HOH A 629 45.496 33.354 57.718 1.00 0.00 H +HETATM 2573 H2 HOH A 629 44.819 32.656 56.558 1.00 0.00 H +HETATM 2574 O HOH A 630 39.544 34.271 59.617 1.00 0.00 O +HETATM 2575 H1 HOH A 630 39.390 33.394 59.970 1.00 0.00 H +HETATM 2576 H2 HOH A 630 38.837 34.803 59.982 1.00 0.00 H +HETATM 2577 O HOH A 631 46.040 33.129 59.375 1.00 0.00 O +HETATM 2578 H1 HOH A 631 46.380 32.447 59.954 1.00 0.00 H +HETATM 2579 H2 HOH A 631 46.073 33.928 59.900 1.00 0.00 H +HETATM 2580 O HOH A 632 34.165 30.578 65.495 1.00 0.00 O +HETATM 2581 H1 HOH A 632 34.441 29.940 64.837 1.00 0.00 H +HETATM 2582 H2 HOH A 632 33.635 31.209 65.008 1.00 0.00 H +HETATM 2583 O HOH A 633 37.871 19.103 61.061 1.00 0.00 O +HETATM 2584 H1 HOH A 633 37.173 19.534 60.569 1.00 0.00 H +HETATM 2585 H2 HOH A 633 37.922 19.592 61.883 1.00 0.00 H +HETATM 2586 O HOH A 634 42.151 18.918 57.564 1.00 0.00 O +HETATM 2587 H1 HOH A 634 41.648 19.248 58.309 1.00 0.00 H +HETATM 2588 H2 HOH A 634 41.687 18.125 57.295 1.00 0.00 H +HETATM 2589 O HOH A 635 41.909 20.579 63.687 1.00 0.00 O +HETATM 2590 H1 HOH A 635 41.975 21.529 63.593 1.00 0.00 H +HETATM 2591 H2 HOH A 635 42.255 20.232 62.865 1.00 0.00 H +HETATM 2592 O HOH A 636 38.999 25.245 60.146 1.00 0.00 O +HETATM 2593 H1 HOH A 636 38.510 24.680 60.743 1.00 0.00 H +HETATM 2594 H2 HOH A 636 38.430 25.336 59.382 1.00 0.00 H +HETATM 2595 O HOH A 637 45.277 24.274 58.015 1.00 0.00 O +HETATM 2596 H1 HOH A 637 44.819 24.763 58.700 1.00 0.00 H +HETATM 2597 H2 HOH A 637 45.610 24.948 57.422 1.00 0.00 H +HETATM 2598 O HOH A 638 46.220 22.400 59.935 1.00 0.00 O +HETATM 2599 H1 HOH A 638 45.986 22.959 59.194 1.00 0.00 H +HETATM 2600 H2 HOH A 638 46.352 21.534 59.548 1.00 0.00 H +HETATM 2601 O HOH A 639 34.101 19.802 62.201 1.00 0.00 O +HETATM 2602 H1 HOH A 639 33.848 20.468 62.840 1.00 0.00 H +HETATM 2603 H2 HOH A 639 34.652 19.194 62.695 1.00 0.00 H +HETATM 2604 O HOH A 640 34.094 23.483 53.918 1.00 0.00 O +HETATM 2605 H1 HOH A 640 34.167 23.703 54.847 1.00 0.00 H +HETATM 2606 H2 HOH A 640 33.295 23.924 53.630 1.00 0.00 H +HETATM 2607 O HOH A 641 46.602 23.731 65.080 1.00 0.00 O +HETATM 2608 H1 HOH A 641 46.390 23.456 64.189 1.00 0.00 H +HETATM 2609 H2 HOH A 641 46.961 24.612 64.980 1.00 0.00 H +HETATM 2610 O HOH A 642 42.213 23.230 62.958 1.00 0.00 O +HETATM 2611 H1 HOH A 642 41.987 22.889 62.093 1.00 0.00 H +HETATM 2612 H2 HOH A 642 42.990 23.767 62.809 1.00 0.00 H +HETATM 2613 O HOH A 643 37.645 23.480 61.720 1.00 0.00 O +HETATM 2614 H1 HOH A 643 37.717 23.375 62.669 1.00 0.00 H +HETATM 2615 H2 HOH A 643 36.751 23.206 61.516 1.00 0.00 H +HETATM 2616 O HOH A 644 41.532 23.208 57.012 1.00 0.00 O +HETATM 2617 H1 HOH A 644 41.560 23.668 57.852 1.00 0.00 H +HETATM 2618 H2 HOH A 644 41.513 23.906 56.358 1.00 0.00 H +HETATM 2619 O HOH A 645 45.554 20.345 63.632 1.00 0.00 O +HETATM 2620 H1 HOH A 645 46.340 20.502 64.154 1.00 0.00 H +HETATM 2621 H2 HOH A 645 44.937 19.941 64.243 1.00 0.00 H +HETATM 2622 O HOH A 646 41.725 25.228 55.187 1.00 0.00 O +HETATM 2623 H1 HOH A 646 41.189 24.737 54.564 1.00 0.00 H +HETATM 2624 H2 HOH A 646 42.617 25.148 54.851 1.00 0.00 H +HETATM 2625 O HOH A 647 42.787 26.077 65.777 1.00 0.00 O +HETATM 2626 H1 HOH A 647 43.241 25.377 66.246 1.00 0.00 H +HETATM 2627 H2 HOH A 647 42.275 26.524 66.451 1.00 0.00 H +HETATM 2628 O HOH A 648 35.625 20.276 59.940 1.00 0.00 O +HETATM 2629 H1 HOH A 648 35.014 19.854 60.544 1.00 0.00 H +HETATM 2630 H2 HOH A 648 35.519 19.796 59.119 1.00 0.00 H +HETATM 2631 O HOH A 649 39.880 24.925 67.340 1.00 0.00 O +HETATM 2632 H1 HOH A 649 40.348 25.733 67.550 1.00 0.00 H +HETATM 2633 H2 HOH A 649 40.547 24.241 67.394 1.00 0.00 H +HETATM 2634 O HOH A 650 39.067 30.235 58.106 1.00 0.00 O +HETATM 2635 H1 HOH A 650 38.816 29.496 57.551 1.00 0.00 H +HETATM 2636 H2 HOH A 650 40.023 30.201 58.132 1.00 0.00 H +HETATM 2637 O HOH A 651 44.697 19.671 57.124 1.00 0.00 O +HETATM 2638 H1 HOH A 651 43.819 19.338 57.308 1.00 0.00 H +HETATM 2639 H2 HOH A 651 44.559 20.586 56.877 1.00 0.00 H +HETATM 2640 O HOH A 652 39.613 29.477 61.859 1.00 0.00 O +HETATM 2641 H1 HOH A 652 39.958 28.615 61.628 1.00 0.00 H +HETATM 2642 H2 HOH A 652 39.071 29.319 62.632 1.00 0.00 H +HETATM 2643 O HOH A 653 44.275 28.810 57.196 1.00 0.00 O +HETATM 2644 H1 HOH A 653 44.275 29.708 56.863 1.00 0.00 H +HETATM 2645 H2 HOH A 653 43.518 28.400 56.778 1.00 0.00 H +HETATM 2646 O HOH A 654 45.834 28.657 62.148 1.00 0.00 O +HETATM 2647 H1 HOH A 654 45.325 28.637 61.338 1.00 0.00 H +HETATM 2648 H2 HOH A 654 45.399 28.022 62.718 1.00 0.00 H +HETATM 2649 O HOH A 655 41.809 30.610 58.378 1.00 0.00 O +HETATM 2650 H1 HOH A 655 42.213 30.992 59.157 1.00 0.00 H +HETATM 2651 H2 HOH A 655 42.354 30.912 57.652 1.00 0.00 H +HETATM 2652 O HOH A 656 35.369 26.551 55.423 1.00 0.00 O +HETATM 2653 H1 HOH A 656 36.219 26.135 55.277 1.00 0.00 H +HETATM 2654 H2 HOH A 656 35.567 27.486 55.480 1.00 0.00 H +HETATM 2655 O HOH A 657 41.337 27.925 58.654 1.00 0.00 O +HETATM 2656 H1 HOH A 657 41.555 28.852 58.745 1.00 0.00 H +HETATM 2657 H2 HOH A 657 41.153 27.633 59.547 1.00 0.00 H +HETATM 2658 O HOH A 658 43.634 33.085 66.073 1.00 0.00 O +HETATM 2659 H1 HOH A 658 44.446 33.049 65.567 1.00 0.00 H +HETATM 2660 H2 HOH A 658 43.895 33.447 66.920 1.00 0.00 H +HETATM 2661 O HOH A 659 36.881 17.033 59.038 1.00 0.00 O +HETATM 2662 H1 HOH A 659 36.256 16.962 59.760 1.00 0.00 H +HETATM 2663 H2 HOH A 659 36.547 17.752 58.502 1.00 0.00 H +HETATM 2664 O HOH A 660 45.881 33.080 64.611 1.00 0.00 O +HETATM 2665 H1 HOH A 660 46.185 32.243 64.260 1.00 0.00 H +HETATM 2666 H2 HOH A 660 46.407 33.737 64.154 1.00 0.00 H +HETATM 2667 O HOH A 661 35.319 35.016 54.851 1.00 0.00 O +HETATM 2668 H1 HOH A 661 35.825 35.700 54.412 1.00 0.00 H +HETATM 2669 H2 HOH A 661 34.483 35.433 55.060 1.00 0.00 H +HETATM 2670 O HOH A 662 41.381 33.026 55.489 1.00 0.00 O +HETATM 2671 H1 HOH A 662 41.259 33.528 54.683 1.00 0.00 H +HETATM 2672 H2 HOH A 662 40.514 32.671 55.684 1.00 0.00 H +HETATM 2673 O HOH A 663 38.218 28.506 56.226 1.00 0.00 O +HETATM 2674 H1 HOH A 663 37.349 28.733 55.896 1.00 0.00 H +HETATM 2675 H2 HOH A 663 38.753 28.401 55.439 1.00 0.00 H +HETATM 2676 O HOH A 664 47.617 21.108 65.325 1.00 0.00 O +HETATM 2677 H1 HOH A 664 48.560 21.225 65.443 1.00 0.00 H +HETATM 2678 H2 HOH A 664 47.253 21.989 65.413 1.00 0.00 H +HETATM 2679 O HOH A 665 43.370 31.310 56.108 1.00 0.00 O +HETATM 2680 H1 HOH A 665 43.361 30.744 55.336 1.00 0.00 H +HETATM 2681 H2 HOH A 665 42.723 31.989 55.915 1.00 0.00 H +HETATM 2682 O HOH A 666 41.542 24.497 59.411 1.00 0.00 O +HETATM 2683 H1 HOH A 666 40.671 24.823 59.639 1.00 0.00 H +HETATM 2684 H2 HOH A 666 41.622 23.672 59.891 1.00 0.00 H +HETATM 2685 O HOH A 667 41.922 23.111 67.257 1.00 0.00 O +HETATM 2686 H1 HOH A 667 42.831 23.365 67.096 1.00 0.00 H +HETATM 2687 H2 HOH A 667 41.896 22.176 67.052 1.00 0.00 H +HETATM 2688 O HOH A 668 46.466 19.678 59.159 1.00 0.00 O +HETATM 2689 H1 HOH A 668 45.807 19.664 58.465 1.00 0.00 H +HETATM 2690 H2 HOH A 668 47.237 19.270 58.767 1.00 0.00 H +HETATM 2691 O HOH A 669 42.178 34.872 59.796 1.00 0.00 O +HETATM 2692 H1 HOH A 669 42.439 34.803 58.878 1.00 0.00 H +HETATM 2693 H2 HOH A 669 41.252 34.628 59.801 1.00 0.00 H +HETATM 2694 O HOH A 670 39.780 21.072 56.931 1.00 0.00 O +HETATM 2695 H1 HOH A 670 40.415 21.787 56.888 1.00 0.00 H +HETATM 2696 H2 HOH A 670 40.013 20.592 57.726 1.00 0.00 H +HETATM 2697 O HOH A 671 39.924 28.398 54.102 1.00 0.00 O +HETATM 2698 H1 HOH A 671 40.624 28.220 54.730 1.00 0.00 H +HETATM 2699 H2 HOH A 671 40.000 27.699 53.453 1.00 0.00 H +HETATM 2700 O HOH A 672 37.715 25.101 55.069 1.00 0.00 O +HETATM 2701 H1 HOH A 672 37.288 24.611 54.366 1.00 0.00 H +HETATM 2702 H2 HOH A 672 38.639 24.864 54.999 1.00 0.00 H +HETATM 2703 O HOH A 673 38.290 35.983 63.390 1.00 0.00 O +HETATM 2704 H1 HOH A 673 38.751 35.197 63.096 1.00 0.00 H +HETATM 2705 H2 HOH A 673 38.504 36.645 62.733 1.00 0.00 H +HETATM 2706 O HOH A 674 35.694 31.246 57.099 1.00 0.00 O +HETATM 2707 H1 HOH A 674 34.753 31.412 57.036 1.00 0.00 H +HETATM 2708 H2 HOH A 674 36.101 32.072 56.841 1.00 0.00 H +HETATM 2709 O HOH A 675 40.960 34.315 53.150 1.00 0.00 O +HETATM 2710 H1 HOH A 675 41.543 34.987 52.798 1.00 0.00 H +HETATM 2711 H2 HOH A 675 41.043 33.582 52.540 1.00 0.00 H +HETATM 2712 O HOH A 676 42.988 29.602 54.023 1.00 0.00 O +HETATM 2713 H1 HOH A 676 42.651 28.907 54.589 1.00 0.00 H +HETATM 2714 H2 HOH A 676 42.906 29.250 53.137 1.00 0.00 H +HETATM 2715 O HOH A 677 45.808 26.523 56.493 1.00 0.00 O +HETATM 2716 H1 HOH A 677 45.395 27.307 56.856 1.00 0.00 H +HETATM 2717 H2 HOH A 677 46.620 26.842 56.097 1.00 0.00 H +HETATM 2718 O HOH A 678 41.920 27.797 55.977 1.00 0.00 O +HETATM 2719 H1 HOH A 678 41.602 27.812 56.880 1.00 0.00 H +HETATM 2720 H2 HOH A 678 41.888 26.873 55.728 1.00 0.00 H +HETATM 2721 O HOH A 679 44.321 25.298 54.512 1.00 0.00 O +HETATM 2722 H1 HOH A 679 44.531 25.845 53.755 1.00 0.00 H +HETATM 2723 H2 HOH A 679 44.889 25.626 55.209 1.00 0.00 H +HETATM 2724 O HOH A 680 41.902 20.452 66.409 1.00 0.00 O +HETATM 2725 H1 HOH A 680 41.853 20.491 65.454 1.00 0.00 H +HETATM 2726 H2 HOH A 680 41.170 19.891 66.664 1.00 0.00 H +HETATM 2727 O HOH A 681 41.165 27.387 67.563 1.00 0.00 O +HETATM 2728 H1 HOH A 681 41.382 27.794 68.402 1.00 0.00 H +HETATM 2729 H2 HOH A 681 40.695 28.067 67.081 1.00 0.00 H +HETATM 2730 O HOH A 682 44.477 24.067 66.870 1.00 0.00 O +HETATM 2731 H1 HOH A 682 45.131 23.879 66.197 1.00 0.00 H +HETATM 2732 H2 HOH A 682 44.968 24.061 67.691 1.00 0.00 H +HETATM 2733 O HOH A 683 40.004 23.613 53.845 1.00 0.00 O +HETATM 2734 H1 HOH A 683 40.213 22.682 53.767 1.00 0.00 H +HETATM 2735 H2 HOH A 683 39.655 23.853 52.987 1.00 0.00 H +HETATM 2736 O HOH A 684 46.495 17.697 56.476 1.00 0.00 O +HETATM 2737 H1 HOH A 684 46.254 17.043 57.132 1.00 0.00 H +HETATM 2738 H2 HOH A 684 45.842 18.390 56.576 1.00 0.00 H +HETATM 2739 O HOH A 685 40.678 21.056 53.176 1.00 0.00 O +HETATM 2740 H1 HOH A 685 40.289 20.496 52.505 1.00 0.00 H +HETATM 2741 H2 HOH A 685 41.067 20.445 53.802 1.00 0.00 H +HETATM 2742 O HOH A 686 42.170 19.488 54.848 1.00 0.00 O +HETATM 2743 H1 HOH A 686 42.400 18.586 54.625 1.00 0.00 H +HETATM 2744 H2 HOH A 686 42.092 19.487 55.802 1.00 0.00 H +HETATM 2745 O HOH A 687 42.673 34.711 57.144 1.00 0.00 O +HETATM 2746 H1 HOH A 687 43.570 34.407 57.008 1.00 0.00 H +HETATM 2747 H2 HOH A 687 42.145 34.167 56.559 1.00 0.00 H +HETATM 2748 O HOH A 688 39.307 31.033 53.358 1.00 0.00 O +HETATM 2749 H1 HOH A 688 39.226 31.359 54.254 1.00 0.00 H +HETATM 2750 H2 HOH A 688 39.468 30.095 53.457 1.00 0.00 H +HETATM 2751 O HOH A 689 35.919 32.330 61.246 1.00 0.00 O +HETATM 2752 H1 HOH A 689 36.187 31.580 60.715 1.00 0.00 H +HETATM 2753 H2 HOH A 689 36.477 32.286 62.022 1.00 0.00 H +HETATM 2754 O HOH A 690 39.154 31.715 60.383 1.00 0.00 O +HETATM 2755 H1 HOH A 690 39.303 30.984 60.983 1.00 0.00 H +HETATM 2756 H2 HOH A 690 39.101 31.308 59.519 1.00 0.00 H +HETATM 2757 O HOH A 691 34.081 34.698 64.099 1.00 0.00 O +HETATM 2758 H1 HOH A 691 33.800 34.757 65.012 1.00 0.00 H +HETATM 2759 H2 HOH A 691 34.700 35.421 63.992 1.00 0.00 H +HETATM 2760 O HOH A 692 35.505 26.447 59.593 1.00 0.00 O +HETATM 2761 H1 HOH A 692 34.679 26.416 59.111 1.00 0.00 H +HETATM 2762 H2 HOH A 692 36.151 26.090 58.984 1.00 0.00 H +HETATM 2763 O HOH A 693 36.839 26.928 63.845 1.00 0.00 O +HETATM 2764 H1 HOH A 693 37.438 26.345 64.310 1.00 0.00 H +HETATM 2765 H2 HOH A 693 36.337 26.349 63.272 1.00 0.00 H +HETATM 2766 O HOH A 694 34.575 24.149 56.520 1.00 0.00 O +HETATM 2767 H1 HOH A 694 34.224 24.220 57.408 1.00 0.00 H +HETATM 2768 H2 HOH A 694 34.839 25.041 56.294 1.00 0.00 H +HETATM 2769 O HOH A 695 36.587 23.764 52.956 1.00 0.00 O +HETATM 2770 H1 HOH A 695 36.741 22.969 52.446 1.00 0.00 H +HETATM 2771 H2 HOH A 695 35.674 23.697 53.235 1.00 0.00 H +HETATM 2772 O HOH A 696 37.352 19.604 53.313 1.00 0.00 O +HETATM 2773 H1 HOH A 696 37.988 19.408 54.002 1.00 0.00 H +HETATM 2774 H2 HOH A 696 37.386 18.844 52.733 1.00 0.00 H +HETATM 2775 O HOH A 697 35.678 18.152 63.644 1.00 0.00 O +HETATM 2776 H1 HOH A 697 36.452 17.653 63.385 1.00 0.00 H +HETATM 2777 H2 HOH A 697 35.492 17.861 64.536 1.00 0.00 H +HETATM 2778 O HOH A 698 37.453 18.368 66.432 1.00 0.00 O +HETATM 2779 H1 HOH A 698 38.218 17.797 66.505 1.00 0.00 H +HETATM 2780 H2 HOH A 698 36.705 17.776 66.503 1.00 0.00 H +HETATM 2781 O HOH A 699 42.179 30.864 65.357 1.00 0.00 O +HETATM 2782 H1 HOH A 699 42.950 30.304 65.258 1.00 0.00 H +HETATM 2783 H2 HOH A 699 42.526 31.692 65.688 1.00 0.00 H +HETATM 2784 O HOH A 700 46.927 18.360 65.459 1.00 0.00 O +HETATM 2785 H1 HOH A 700 46.001 18.449 65.684 1.00 0.00 H +HETATM 2786 H2 HOH A 700 47.290 19.237 65.583 1.00 0.00 H +HETATM 2787 O HOH A 701 36.397 32.124 65.965 1.00 0.00 O +HETATM 2788 H1 HOH A 701 35.622 31.563 65.930 1.00 0.00 H +HETATM 2789 H2 HOH A 701 36.701 32.168 65.058 1.00 0.00 H +HETATM 2790 O HOH A 702 39.863 33.649 62.942 1.00 0.00 O +HETATM 2791 H1 HOH A 702 40.236 32.915 62.453 1.00 0.00 H +HETATM 2792 H2 HOH A 702 40.603 34.015 63.426 1.00 0.00 H +HETATM 2793 O HOH A 703 42.337 34.306 63.978 1.00 0.00 O +HETATM 2794 H1 HOH A 703 42.878 34.049 63.232 1.00 0.00 H +HETATM 2795 H2 HOH A 703 42.712 33.832 64.720 1.00 0.00 H +HETATM 2796 O HOH A 704 44.244 19.064 65.741 1.00 0.00 O +HETATM 2797 H1 HOH A 704 43.632 19.661 66.172 1.00 0.00 H +HETATM 2798 H2 HOH A 704 43.763 18.239 65.671 1.00 0.00 H +HETATM 2799 O HOH A 705 35.860 34.088 59.079 1.00 0.00 O +HETATM 2800 H1 HOH A 705 35.790 33.497 59.829 1.00 0.00 H +HETATM 2801 H2 HOH A 705 34.959 34.200 58.777 1.00 0.00 H +HETATM 2802 O HOH A 706 35.733 18.913 57.424 1.00 0.00 O +HETATM 2803 H1 HOH A 706 35.901 18.333 56.681 1.00 0.00 H +HETATM 2804 H2 HOH A 706 35.455 19.737 57.025 1.00 0.00 H +HETATM 2805 O HOH A 707 41.562 22.054 60.609 1.00 0.00 O +HETATM 2806 H1 HOH A 707 40.653 21.875 60.368 1.00 0.00 H +HETATM 2807 H2 HOH A 707 41.964 21.189 60.686 1.00 0.00 H +HETATM 2808 O HOH A 708 45.331 18.701 61.477 1.00 0.00 O +HETATM 2809 H1 HOH A 708 45.531 19.298 62.199 1.00 0.00 H +HETATM 2810 H2 HOH A 708 45.761 19.092 60.717 1.00 0.00 H +HETATM 2811 O HOH A 709 36.899 33.689 56.594 1.00 0.00 O +HETATM 2812 H1 HOH A 709 36.349 34.166 55.972 1.00 0.00 H +HETATM 2813 H2 HOH A 709 36.563 33.943 57.454 1.00 0.00 H +HETATM 2814 O HOH A 710 38.961 18.912 55.477 1.00 0.00 O +HETATM 2815 H1 HOH A 710 39.526 18.245 55.866 1.00 0.00 H +HETATM 2816 H2 HOH A 710 39.234 19.730 55.893 1.00 0.00 H +HETATM 2817 O HOH A 711 40.105 19.503 59.251 1.00 0.00 O +HETATM 2818 H1 HOH A 711 39.765 18.656 59.538 1.00 0.00 H +HETATM 2819 H2 HOH A 711 39.556 20.146 59.699 1.00 0.00 H +HETATM 2820 O HOH A 712 39.246 35.176 57.044 1.00 0.00 O +HETATM 2821 H1 HOH A 712 38.575 34.562 56.748 1.00 0.00 H +HETATM 2822 H2 HOH A 712 39.491 34.863 57.915 1.00 0.00 H +HETATM 2823 O HOH A 713 38.911 31.969 55.929 1.00 0.00 O +HETATM 2824 H1 HOH A 713 38.169 32.558 56.065 1.00 0.00 H +HETATM 2825 H2 HOH A 713 38.881 31.369 56.675 1.00 0.00 H +HETATM 2826 O HOH A 714 44.059 25.753 42.845 1.00 0.00 O +HETATM 2827 H1 HOH A 714 44.650 25.018 43.007 1.00 0.00 H +HETATM 2828 H2 HOH A 714 44.126 25.911 41.904 1.00 0.00 H +HETATM 2829 O HOH A 715 45.020 27.290 44.822 1.00 0.00 O +HETATM 2830 H1 HOH A 715 45.210 26.597 45.454 1.00 0.00 H +HETATM 2831 H2 HOH A 715 44.583 26.840 44.098 1.00 0.00 H +HETATM 2832 O HOH A 716 34.529 21.637 39.110 1.00 0.00 O +HETATM 2833 H1 HOH A 716 33.913 22.368 39.056 1.00 0.00 H +HETATM 2834 H2 HOH A 716 35.018 21.675 38.288 1.00 0.00 H +HETATM 2835 O HOH A 717 42.838 33.017 42.801 1.00 0.00 O +HETATM 2836 H1 HOH A 717 42.281 33.738 42.506 1.00 0.00 H +HETATM 2837 H2 HOH A 717 43.722 33.274 42.540 1.00 0.00 H +HETATM 2838 O HOH A 718 43.611 29.602 44.958 1.00 0.00 O +HETATM 2839 H1 HOH A 718 44.085 28.772 44.915 1.00 0.00 H +HETATM 2840 H2 HOH A 718 44.286 30.253 45.150 1.00 0.00 H +HETATM 2841 O HOH A 719 35.934 22.003 47.910 1.00 0.00 O +HETATM 2842 H1 HOH A 719 35.610 21.107 48.003 1.00 0.00 H +HETATM 2843 H2 HOH A 719 35.235 22.549 48.269 1.00 0.00 H +HETATM 2844 O HOH A 720 45.411 23.547 43.892 1.00 0.00 O +HETATM 2845 H1 HOH A 720 45.225 22.812 44.476 1.00 0.00 H +HETATM 2846 H2 HOH A 720 45.410 23.163 43.015 1.00 0.00 H +HETATM 2847 O HOH A 721 38.502 21.844 41.773 1.00 0.00 O +HETATM 2848 H1 HOH A 721 37.558 21.970 41.677 1.00 0.00 H +HETATM 2849 H2 HOH A 721 38.887 22.646 41.420 1.00 0.00 H +HETATM 2850 O HOH A 722 36.907 22.893 45.486 1.00 0.00 O +HETATM 2851 H1 HOH A 722 37.854 22.846 45.614 1.00 0.00 H +HETATM 2852 H2 HOH A 722 36.538 22.709 46.349 1.00 0.00 H +HETATM 2853 O HOH A 723 40.060 25.512 44.816 1.00 0.00 O +HETATM 2854 H1 HOH A 723 40.828 25.780 45.321 1.00 0.00 H +HETATM 2855 H2 HOH A 723 39.354 25.469 45.461 1.00 0.00 H +HETATM 2856 O HOH A 724 39.704 18.470 48.499 1.00 0.00 O +HETATM 2857 H1 HOH A 724 39.112 19.027 47.995 1.00 0.00 H +HETATM 2858 H2 HOH A 724 39.878 17.724 47.925 1.00 0.00 H +HETATM 2859 O HOH A 725 46.150 29.998 42.018 1.00 0.00 O +HETATM 2860 H1 HOH A 725 46.379 30.307 41.142 1.00 0.00 H +HETATM 2861 H2 HOH A 725 45.198 30.088 42.063 1.00 0.00 H +HETATM 2862 O HOH A 726 42.461 28.685 47.266 1.00 0.00 O +HETATM 2863 H1 HOH A 726 41.530 28.904 47.294 1.00 0.00 H +HETATM 2864 H2 HOH A 726 42.784 29.116 46.475 1.00 0.00 H +HETATM 2865 O HOH A 727 38.186 20.329 47.241 1.00 0.00 O +HETATM 2866 H1 HOH A 727 38.736 20.963 46.781 1.00 0.00 H +HETATM 2867 H2 HOH A 727 37.432 20.837 47.538 1.00 0.00 H +HETATM 2868 O HOH A 728 39.694 29.178 46.707 1.00 0.00 O +HETATM 2869 H1 HOH A 728 40.040 30.069 46.660 1.00 0.00 H +HETATM 2870 H2 HOH A 728 39.350 29.008 45.830 1.00 0.00 H +HETATM 2871 O HOH A 729 35.138 30.006 38.543 1.00 0.00 O +HETATM 2872 H1 HOH A 729 34.332 30.194 38.064 1.00 0.00 H +HETATM 2873 H2 HOH A 729 35.568 30.857 38.632 1.00 0.00 H +HETATM 2874 O HOH A 730 40.830 19.755 45.367 1.00 0.00 O +HETATM 2875 H1 HOH A 730 39.980 19.908 44.953 1.00 0.00 H +HETATM 2876 H2 HOH A 730 41.352 20.522 45.132 1.00 0.00 H +HETATM 2877 O HOH A 731 46.996 33.540 44.461 1.00 0.00 O +HETATM 2878 H1 HOH A 731 46.671 34.054 45.200 1.00 0.00 H +HETATM 2879 H2 HOH A 731 47.920 33.779 44.391 1.00 0.00 H +HETATM 2880 O HOH A 732 48.095 28.390 46.869 1.00 0.00 O +HETATM 2881 H1 HOH A 732 47.792 28.662 46.003 1.00 0.00 H +HETATM 2882 H2 HOH A 732 48.989 28.727 46.928 1.00 0.00 H +HETATM 2883 O HOH A 733 43.771 26.396 40.178 1.00 0.00 O +HETATM 2884 H1 HOH A 733 42.887 26.631 40.462 1.00 0.00 H +HETATM 2885 H2 HOH A 733 43.965 27.007 39.468 1.00 0.00 H +HETATM 2886 O HOH A 734 44.361 22.832 37.424 1.00 0.00 O +HETATM 2887 H1 HOH A 734 43.433 23.062 37.462 1.00 0.00 H +HETATM 2888 H2 HOH A 734 44.770 23.371 38.100 1.00 0.00 H +HETATM 2889 O HOH A 735 39.430 26.022 42.249 1.00 0.00 O +HETATM 2890 H1 HOH A 735 38.532 26.352 42.280 1.00 0.00 H +HETATM 2891 H2 HOH A 735 39.655 25.855 43.164 1.00 0.00 H +HETATM 2892 O HOH A 736 40.835 31.576 44.006 1.00 0.00 O +HETATM 2893 H1 HOH A 736 40.627 30.850 43.418 1.00 0.00 H +HETATM 2894 H2 HOH A 736 41.516 32.068 43.548 1.00 0.00 H +HETATM 2895 O HOH A 737 39.571 22.497 46.183 1.00 0.00 O +HETATM 2896 H1 HOH A 737 40.392 22.366 45.711 1.00 0.00 H +HETATM 2897 H2 HOH A 737 39.777 23.160 46.842 1.00 0.00 H +HETATM 2898 O HOH A 738 40.410 28.316 50.213 1.00 0.00 O +HETATM 2899 H1 HOH A 738 39.597 28.818 50.268 1.00 0.00 H +HETATM 2900 H2 HOH A 738 40.306 27.778 49.428 1.00 0.00 H +HETATM 2901 O HOH A 739 46.577 25.652 37.102 1.00 0.00 O +HETATM 2902 H1 HOH A 739 46.607 24.872 36.549 1.00 0.00 H +HETATM 2903 H2 HOH A 739 46.748 26.378 36.501 1.00 0.00 H +HETATM 2904 O HOH A 740 39.224 26.874 48.089 1.00 0.00 O +HETATM 2905 H1 HOH A 740 39.351 27.656 47.552 1.00 0.00 H +HETATM 2906 H2 HOH A 740 38.324 26.947 48.408 1.00 0.00 H +HETATM 2907 O HOH A 741 43.408 30.383 42.305 1.00 0.00 O +HETATM 2908 H1 HOH A 741 43.216 31.305 42.475 1.00 0.00 H +HETATM 2909 H2 HOH A 741 43.287 29.953 43.152 1.00 0.00 H +HETATM 2910 O HOH A 742 41.074 32.198 51.454 1.00 0.00 O +HETATM 2911 H1 HOH A 742 40.765 32.394 50.569 1.00 0.00 H +HETATM 2912 H2 HOH A 742 40.364 31.693 51.849 1.00 0.00 H +HETATM 2913 O HOH A 743 35.540 28.359 40.696 1.00 0.00 O +HETATM 2914 H1 HOH A 743 35.303 29.003 40.028 1.00 0.00 H +HETATM 2915 H2 HOH A 743 34.768 27.798 40.772 1.00 0.00 H +HETATM 2916 O HOH A 744 44.779 34.169 48.878 1.00 0.00 O +HETATM 2917 H1 HOH A 744 45.178 33.977 49.726 1.00 0.00 H +HETATM 2918 H2 HOH A 744 43.941 34.578 49.094 1.00 0.00 H +HETATM 2919 O HOH A 745 45.295 33.958 39.397 1.00 0.00 O +HETATM 2920 H1 HOH A 745 45.461 33.740 40.314 1.00 0.00 H +HETATM 2921 H2 HOH A 745 45.327 33.116 38.942 1.00 0.00 H +HETATM 2922 O HOH A 746 39.240 34.356 40.280 1.00 0.00 O +HETATM 2923 H1 HOH A 746 38.984 33.438 40.192 1.00 0.00 H +HETATM 2924 H2 HOH A 746 38.453 34.795 40.602 1.00 0.00 H +HETATM 2925 O HOH A 747 45.388 33.746 42.186 1.00 0.00 O +HETATM 2926 H1 HOH A 747 45.983 33.536 42.905 1.00 0.00 H +HETATM 2927 H2 HOH A 747 45.281 34.696 42.233 1.00 0.00 H +HETATM 2928 O HOH A 748 38.399 20.168 43.944 1.00 0.00 O +HETATM 2929 H1 HOH A 748 38.614 20.767 43.229 1.00 0.00 H +HETATM 2930 H2 HOH A 748 37.470 20.320 44.113 1.00 0.00 H +HETATM 2931 O HOH A 749 43.311 21.954 49.043 1.00 0.00 O +HETATM 2932 H1 HOH A 749 43.101 21.910 49.976 1.00 0.00 H +HETATM 2933 H2 HOH A 749 42.898 21.176 48.668 1.00 0.00 H +HETATM 2934 O HOH A 750 46.850 23.616 50.535 1.00 0.00 O +HETATM 2935 H1 HOH A 750 46.623 22.878 51.101 1.00 0.00 H +HETATM 2936 H2 HOH A 750 47.741 23.852 50.794 1.00 0.00 H +HETATM 2937 O HOH A 751 41.856 19.522 38.762 1.00 0.00 O +HETATM 2938 H1 HOH A 751 41.181 19.570 39.439 1.00 0.00 H +HETATM 2939 H2 HOH A 751 42.172 18.619 38.801 1.00 0.00 H +HETATM 2940 O HOH A 752 42.130 22.091 45.027 1.00 0.00 O +HETATM 2941 H1 HOH A 752 42.118 22.770 44.352 1.00 0.00 H +HETATM 2942 H2 HOH A 752 43.046 22.041 45.299 1.00 0.00 H +HETATM 2943 O HOH A 753 36.896 26.956 42.663 1.00 0.00 O +HETATM 2944 H1 HOH A 753 36.359 26.164 42.664 1.00 0.00 H +HETATM 2945 H2 HOH A 753 36.450 27.548 42.057 1.00 0.00 H +HETATM 2946 O HOH A 754 45.485 24.452 39.305 1.00 0.00 O +HETATM 2947 H1 HOH A 754 44.873 25.104 39.647 1.00 0.00 H +HETATM 2948 H2 HOH A 754 45.997 24.924 38.649 1.00 0.00 H +HETATM 2949 O HOH A 755 42.505 24.891 51.529 1.00 0.00 O +HETATM 2950 H1 HOH A 755 43.315 25.142 51.086 1.00 0.00 H +HETATM 2951 H2 HOH A 755 42.570 23.941 51.627 1.00 0.00 H +HETATM 2952 O HOH A 756 45.172 22.628 41.354 1.00 0.00 O +HETATM 2953 H1 HOH A 756 45.432 23.184 40.619 1.00 0.00 H +HETATM 2954 H2 HOH A 756 45.527 21.766 41.138 1.00 0.00 H +HETATM 2955 O HOH A 757 37.127 21.551 51.456 1.00 0.00 O +HETATM 2956 H1 HOH A 757 37.900 21.491 50.894 1.00 0.00 H +HETATM 2957 H2 HOH A 757 37.252 20.861 52.108 1.00 0.00 H +HETATM 2958 O HOH A 758 44.175 21.167 54.020 1.00 0.00 O +HETATM 2959 H1 HOH A 758 43.408 20.658 54.282 1.00 0.00 H +HETATM 2960 H2 HOH A 758 44.351 21.737 54.768 1.00 0.00 H +HETATM 2961 O HOH A 759 34.155 19.221 44.856 1.00 0.00 O +HETATM 2962 H1 HOH A 759 34.820 18.744 45.353 1.00 0.00 H +HETATM 2963 H2 HOH A 759 34.626 19.965 44.480 1.00 0.00 H +HETATM 2964 O HOH A 760 34.331 23.774 35.702 1.00 0.00 O +HETATM 2965 H1 HOH A 760 34.281 24.474 36.353 1.00 0.00 H +HETATM 2966 H2 HOH A 760 34.148 24.209 34.869 1.00 0.00 H +HETATM 2967 O HOH A 761 45.677 25.016 46.269 1.00 0.00 O +HETATM 2968 H1 HOH A 761 45.670 24.574 45.420 1.00 0.00 H +HETATM 2969 H2 HOH A 761 45.682 24.305 46.910 1.00 0.00 H +HETATM 2970 O HOH A 762 41.888 24.141 43.264 1.00 0.00 O +HETATM 2971 H1 HOH A 762 41.168 24.575 43.724 1.00 0.00 H +HETATM 2972 H2 HOH A 762 42.574 24.806 43.212 1.00 0.00 H +HETATM 2973 O HOH A 763 35.729 21.171 43.806 1.00 0.00 O +HETATM 2974 H1 HOH A 763 36.060 21.875 44.364 1.00 0.00 H +HETATM 2975 H2 HOH A 763 35.700 21.555 42.929 1.00 0.00 H +HETATM 2976 O HOH A 764 41.795 23.529 38.161 1.00 0.00 O +HETATM 2977 H1 HOH A 764 42.000 23.468 39.094 1.00 0.00 H +HETATM 2978 H2 HOH A 764 41.206 22.792 37.997 1.00 0.00 H +HETATM 2979 O HOH A 765 44.807 21.718 45.830 1.00 0.00 O +HETATM 2980 H1 HOH A 765 45.183 22.172 46.584 1.00 0.00 H +HETATM 2981 H2 HOH A 765 44.848 20.791 46.065 1.00 0.00 H +HETATM 2982 O HOH A 766 40.287 25.501 37.017 1.00 0.00 O +HETATM 2983 H1 HOH A 766 39.712 25.079 36.379 1.00 0.00 H +HETATM 2984 H2 HOH A 766 40.779 24.779 37.410 1.00 0.00 H +HETATM 2985 O HOH A 767 37.874 29.224 49.953 1.00 0.00 O +HETATM 2986 H1 HOH A 767 37.565 29.836 49.286 1.00 0.00 H +HETATM 2987 H2 HOH A 767 37.347 28.436 49.818 1.00 0.00 H +HETATM 2988 O HOH A 768 42.235 26.124 46.239 1.00 0.00 O +HETATM 2989 H1 HOH A 768 42.606 25.528 46.890 1.00 0.00 H +HETATM 2990 H2 HOH A 768 42.396 26.998 46.595 1.00 0.00 H +HETATM 2991 O HOH A 769 35.874 22.419 41.387 1.00 0.00 O +HETATM 2992 H1 HOH A 769 35.435 22.099 40.598 1.00 0.00 H +HETATM 2993 H2 HOH A 769 35.637 23.345 41.434 1.00 0.00 H +HETATM 2994 O HOH A 770 40.257 24.322 48.052 1.00 0.00 O +HETATM 2995 H1 HOH A 770 39.854 25.189 48.098 1.00 0.00 H +HETATM 2996 H2 HOH A 770 41.193 24.487 48.166 1.00 0.00 H +HETATM 2997 O HOH A 771 38.196 29.155 40.377 1.00 0.00 O +HETATM 2998 H1 HOH A 771 37.306 28.826 40.505 1.00 0.00 H +HETATM 2999 H2 HOH A 771 38.586 28.550 39.746 1.00 0.00 H +HETATM 3000 O HOH A 772 44.485 20.284 38.387 1.00 0.00 O +HETATM 3001 H1 HOH A 772 43.562 20.042 38.465 1.00 0.00 H +HETATM 3002 H2 HOH A 772 44.473 21.127 37.932 1.00 0.00 H +HETATM 3003 O HOH A 773 44.777 26.990 52.401 1.00 0.00 O +HETATM 3004 H1 HOH A 773 44.917 26.468 51.611 1.00 0.00 H +HETATM 3005 H2 HOH A 773 44.045 27.566 52.181 1.00 0.00 H +HETATM 3006 O HOH A 774 43.985 28.265 38.219 1.00 0.00 O +HETATM 3007 H1 HOH A 774 44.787 28.648 37.865 1.00 0.00 H +HETATM 3008 H2 HOH A 774 43.571 28.981 38.702 1.00 0.00 H +HETATM 3009 O HOH A 775 36.646 26.854 49.214 1.00 0.00 O +HETATM 3010 H1 HOH A 775 35.801 26.850 49.664 1.00 0.00 H +HETATM 3011 H2 HOH A 775 36.849 25.929 49.077 1.00 0.00 H +HETATM 3012 O HOH A 776 40.426 26.495 52.200 1.00 0.00 O +HETATM 3013 H1 HOH A 776 40.453 27.146 51.499 1.00 0.00 H +HETATM 3014 H2 HOH A 776 41.192 25.943 52.044 1.00 0.00 H +HETATM 3015 O HOH A 777 45.726 30.382 51.166 1.00 0.00 O +HETATM 3016 H1 HOH A 777 45.373 29.929 50.400 1.00 0.00 H +HETATM 3017 H2 HOH A 777 44.969 30.818 51.556 1.00 0.00 H +HETATM 3018 O HOH A 778 47.024 29.100 44.442 1.00 0.00 O +HETATM 3019 H1 HOH A 778 46.924 29.401 43.539 1.00 0.00 H +HETATM 3020 H2 HOH A 778 46.396 28.382 44.526 1.00 0.00 H +HETATM 3021 O HOH A 779 43.012 30.354 39.606 1.00 0.00 O +HETATM 3022 H1 HOH A 779 43.072 30.284 40.559 1.00 0.00 H +HETATM 3023 H2 HOH A 779 42.339 31.017 39.456 1.00 0.00 H +HETATM 3024 O HOH A 780 34.199 25.838 37.479 1.00 0.00 O +HETATM 3025 H1 HOH A 780 35.034 26.287 37.608 1.00 0.00 H +HETATM 3026 H2 HOH A 780 33.546 26.538 37.492 1.00 0.00 H +HETATM 3027 O HOH A 781 41.314 27.426 40.904 1.00 0.00 O +HETATM 3028 H1 HOH A 781 41.266 28.247 41.392 1.00 0.00 H +HETATM 3029 H2 HOH A 781 40.713 26.839 41.362 1.00 0.00 H +HETATM 3030 O HOH A 782 43.739 32.392 47.044 1.00 0.00 O +HETATM 3031 H1 HOH A 782 44.134 32.903 47.751 1.00 0.00 H +HETATM 3032 H2 HOH A 782 44.480 31.965 46.614 1.00 0.00 H +HETATM 3033 O HOH A 783 36.866 17.157 41.133 1.00 0.00 O +HETATM 3034 H1 HOH A 783 36.108 17.359 41.681 1.00 0.00 H +HETATM 3035 H2 HOH A 783 36.993 17.942 40.601 1.00 0.00 H +HETATM 3036 O HOH A 784 45.709 31.307 45.416 1.00 0.00 O +HETATM 3037 H1 HOH A 784 46.303 30.588 45.196 1.00 0.00 H +HETATM 3038 H2 HOH A 784 46.135 32.086 45.059 1.00 0.00 H +HETATM 3039 O HOH A 785 45.714 33.287 51.314 1.00 0.00 O +HETATM 3040 H1 HOH A 785 46.241 32.497 51.193 1.00 0.00 H +HETATM 3041 H2 HOH A 785 44.950 32.991 51.810 1.00 0.00 H +HETATM 3042 O HOH A 786 35.099 34.883 38.117 1.00 0.00 O +HETATM 3043 H1 HOH A 786 35.241 35.761 38.471 1.00 0.00 H +HETATM 3044 H2 HOH A 786 34.177 34.875 37.860 1.00 0.00 H +HETATM 3045 O HOH A 787 34.565 21.093 50.576 1.00 0.00 O +HETATM 3046 H1 HOH A 787 34.296 21.953 50.253 1.00 0.00 H +HETATM 3047 H2 HOH A 787 35.421 21.245 50.977 1.00 0.00 H +HETATM 3048 O HOH A 788 35.365 33.136 50.811 1.00 0.00 O +HETATM 3049 H1 HOH A 788 35.924 32.922 51.558 1.00 0.00 H +HETATM 3050 H2 HOH A 788 34.483 33.192 51.180 1.00 0.00 H +HETATM 3051 O HOH A 789 43.625 31.757 52.335 1.00 0.00 O +HETATM 3052 H1 HOH A 789 43.425 31.145 53.043 1.00 0.00 H +HETATM 3053 H2 HOH A 789 42.773 31.962 51.949 1.00 0.00 H +HETATM 3054 O HOH A 790 41.283 32.356 39.043 1.00 0.00 O +HETATM 3055 H1 HOH A 790 41.169 32.703 38.158 1.00 0.00 H +HETATM 3056 H2 HOH A 790 40.395 32.143 39.332 1.00 0.00 H +HETATM 3057 O HOH A 791 36.317 27.622 37.700 1.00 0.00 O +HETATM 3058 H1 HOH A 791 35.910 28.441 37.981 1.00 0.00 H +HETATM 3059 H2 HOH A 791 37.050 27.895 37.148 1.00 0.00 H +HETATM 3060 O HOH A 792 45.671 22.952 48.118 1.00 0.00 O +HETATM 3061 H1 HOH A 792 46.248 23.125 48.862 1.00 0.00 H +HETATM 3062 H2 HOH A 792 44.902 22.533 48.504 1.00 0.00 H +HETATM 3063 O HOH A 793 44.964 31.555 38.124 1.00 0.00 O +HETATM 3064 H1 HOH A 793 44.658 31.605 37.219 1.00 0.00 H +HETATM 3065 H2 HOH A 793 44.247 31.132 38.597 1.00 0.00 H +HETATM 3066 O HOH A 794 39.091 24.080 40.313 1.00 0.00 O +HETATM 3067 H1 HOH A 794 38.325 24.509 39.932 1.00 0.00 H +HETATM 3068 H2 HOH A 794 39.426 24.711 40.951 1.00 0.00 H +HETATM 3069 O HOH A 795 42.959 24.586 48.365 1.00 0.00 O +HETATM 3070 H1 HOH A 795 43.609 24.994 48.937 1.00 0.00 H +HETATM 3071 H2 HOH A 795 43.070 23.646 48.508 1.00 0.00 H +HETATM 3072 O HOH A 796 45.976 20.079 40.638 1.00 0.00 O +HETATM 3073 H1 HOH A 796 45.356 20.130 39.911 1.00 0.00 H +HETATM 3074 H2 HOH A 796 46.784 19.754 40.242 1.00 0.00 H +HETATM 3075 O HOH A 797 41.292 35.072 41.895 1.00 0.00 O +HETATM 3076 H1 HOH A 797 41.941 35.137 41.194 1.00 0.00 H +HETATM 3077 H2 HOH A 797 40.483 34.818 41.450 1.00 0.00 H +HETATM 3078 O HOH A 798 39.510 21.955 38.582 1.00 0.00 O +HETATM 3079 H1 HOH A 798 39.699 21.252 39.202 1.00 0.00 H +HETATM 3080 H2 HOH A 798 39.332 22.718 39.131 1.00 0.00 H +HETATM 3081 O HOH A 799 38.888 28.673 36.251 1.00 0.00 O +HETATM 3082 H1 HOH A 799 39.207 28.412 37.115 1.00 0.00 H +HETATM 3083 H2 HOH A 799 39.288 28.046 35.649 1.00 0.00 H +HETATM 3084 O HOH A 800 36.940 25.503 39.574 1.00 0.00 O +HETATM 3085 H1 HOH A 800 36.235 25.373 40.209 1.00 0.00 H +HETATM 3086 H2 HOH A 800 36.652 26.249 39.047 1.00 0.00 H +HETATM 3087 O HOH A 801 37.531 35.152 43.815 1.00 0.00 O +HETATM 3088 H1 HOH A 801 37.936 34.377 44.205 1.00 0.00 H +HETATM 3089 H2 HOH A 801 37.990 35.890 44.217 1.00 0.00 H +HETATM 3090 O HOH A 802 34.960 32.315 41.116 1.00 0.00 O +HETATM 3091 H1 HOH A 802 35.105 32.298 42.062 1.00 0.00 H +HETATM 3092 H2 HOH A 802 35.822 32.507 40.745 1.00 0.00 H +HETATM 3093 O HOH A 803 38.384 35.130 52.517 1.00 0.00 O +HETATM 3094 H1 HOH A 803 39.278 34.996 52.832 1.00 0.00 H +HETATM 3095 H2 HOH A 803 38.012 35.773 53.121 1.00 0.00 H +HETATM 3096 O HOH A 804 40.841 33.482 36.615 1.00 0.00 O +HETATM 3097 H1 HOH A 804 41.190 34.023 35.906 1.00 0.00 H +HETATM 3098 H2 HOH A 804 40.504 32.701 36.176 1.00 0.00 H +HETATM 3099 O HOH A 805 46.956 28.574 52.908 1.00 0.00 O +HETATM 3100 H1 HOH A 805 46.744 29.307 52.330 1.00 0.00 H +HETATM 3101 H2 HOH A 805 46.226 27.965 52.800 1.00 0.00 H +HETATM 3102 O HOH A 806 34.354 26.238 50.568 1.00 0.00 O +HETATM 3103 H1 HOH A 806 33.468 25.988 50.308 1.00 0.00 H +HETATM 3104 H2 HOH A 806 34.261 26.546 51.470 1.00 0.00 H +HETATM 3105 O HOH A 807 43.194 28.977 34.631 1.00 0.00 O +HETATM 3106 H1 HOH A 807 42.984 28.249 35.216 1.00 0.00 H +HETATM 3107 H2 HOH A 807 42.560 28.901 33.917 1.00 0.00 H +HETATM 3108 O HOH A 808 42.832 28.672 51.432 1.00 0.00 O +HETATM 3109 H1 HOH A 808 41.952 28.630 51.058 1.00 0.00 H +HETATM 3110 H2 HOH A 808 43.406 28.815 50.680 1.00 0.00 H +HETATM 3111 O HOH A 809 42.547 26.943 36.293 1.00 0.00 O +HETATM 3112 H1 HOH A 809 42.960 27.283 37.087 1.00 0.00 H +HETATM 3113 H2 HOH A 809 41.736 26.539 36.600 1.00 0.00 H +HETATM 3114 O HOH A 810 38.784 24.457 51.477 1.00 0.00 O +HETATM 3115 H1 HOH A 810 37.956 24.477 51.958 1.00 0.00 H +HETATM 3116 H2 HOH A 810 39.197 25.297 51.677 1.00 0.00 H +HETATM 3117 O HOH A 811 39.724 27.619 38.648 1.00 0.00 O +HETATM 3118 H1 HOH A 811 40.367 27.552 39.355 1.00 0.00 H +HETATM 3119 H2 HOH A 811 39.806 26.793 38.172 1.00 0.00 H +HETATM 3120 O HOH A 812 39.606 22.398 49.942 1.00 0.00 O +HETATM 3121 H1 HOH A 812 39.463 23.088 50.590 1.00 0.00 H +HETATM 3122 H2 HOH A 812 39.894 22.862 49.156 1.00 0.00 H +HETATM 3123 O HOH A 813 43.418 24.859 34.782 1.00 0.00 O +HETATM 3124 H1 HOH A 813 44.273 25.101 34.426 1.00 0.00 H +HETATM 3125 H2 HOH A 813 43.193 25.577 35.374 1.00 0.00 H +HETATM 3126 O HOH A 814 39.868 19.867 50.818 1.00 0.00 O +HETATM 3127 H1 HOH A 814 39.678 19.306 50.066 1.00 0.00 H +HETATM 3128 H2 HOH A 814 39.864 20.755 50.462 1.00 0.00 H +HETATM 3129 O HOH A 815 42.125 19.715 47.822 1.00 0.00 O +HETATM 3130 H1 HOH A 815 41.725 19.760 46.954 1.00 0.00 H +HETATM 3131 H2 HOH A 815 41.467 19.283 48.367 1.00 0.00 H +HETATM 3132 O HOH A 816 44.413 28.854 49.212 1.00 0.00 O +HETATM 3133 H1 HOH A 816 45.070 28.265 48.840 1.00 0.00 H +HETATM 3134 H2 HOH A 816 43.723 28.891 48.550 1.00 0.00 H +HETATM 3135 O HOH A 817 44.943 25.511 50.103 1.00 0.00 O +HETATM 3136 H1 HOH A 817 45.594 24.832 50.283 1.00 0.00 H +HETATM 3137 H2 HOH A 817 45.367 26.087 49.467 1.00 0.00 H +HETATM 3138 O HOH A 818 46.137 26.977 48.127 1.00 0.00 O +HETATM 3139 H1 HOH A 818 46.006 26.319 47.445 1.00 0.00 H +HETATM 3140 H2 HOH A 818 46.879 27.498 47.819 1.00 0.00 H +HETATM 3141 O HOH A 819 38.588 24.172 35.114 1.00 0.00 O +HETATM 3142 H1 HOH A 819 38.524 23.274 35.437 1.00 0.00 H +HETATM 3143 H2 HOH A 819 38.701 24.079 34.168 1.00 0.00 H +HETATM 3144 O HOH A 820 40.285 33.106 48.921 1.00 0.00 O +HETATM 3145 H1 HOH A 820 39.329 33.139 48.938 1.00 0.00 H +HETATM 3146 H2 HOH A 820 40.493 32.570 48.156 1.00 0.00 H +HETATM 3147 O HOH A 821 42.789 22.152 51.763 1.00 0.00 O +HETATM 3148 H1 HOH A 821 43.467 21.929 52.401 1.00 0.00 H +HETATM 3149 H2 HOH A 821 41.977 21.830 52.155 1.00 0.00 H +HETATM 3150 O HOH A 822 46.321 21.528 52.128 1.00 0.00 O +HETATM 3151 H1 HOH A 822 46.743 20.672 52.056 1.00 0.00 H +HETATM 3152 H2 HOH A 822 45.693 21.427 52.844 1.00 0.00 H +HETATM 3153 O HOH A 823 46.757 18.791 38.003 1.00 0.00 O +HETATM 3154 H1 HOH A 823 46.460 17.889 38.121 1.00 0.00 H +HETATM 3155 H2 HOH A 823 45.952 19.310 37.997 1.00 0.00 H +HETATM 3156 O HOH A 824 38.497 21.595 36.060 1.00 0.00 O +HETATM 3157 H1 HOH A 824 38.981 20.888 35.634 1.00 0.00 H +HETATM 3158 H2 HOH A 824 38.906 21.680 36.921 1.00 0.00 H +HETATM 3159 O HOH A 825 42.243 35.141 49.300 1.00 0.00 O +HETATM 3160 H1 HOH A 825 42.019 35.912 48.779 1.00 0.00 H +HETATM 3161 H2 HOH A 825 41.545 34.514 49.114 1.00 0.00 H +HETATM 3162 O HOH A 826 41.680 20.959 36.461 1.00 0.00 O +HETATM 3163 H1 HOH A 826 41.128 20.454 35.864 1.00 0.00 H +HETATM 3164 H2 HOH A 826 41.690 20.447 37.270 1.00 0.00 H +HETATM 3165 O HOH A 827 42.673 34.717 39.589 1.00 0.00 O +HETATM 3166 H1 HOH A 827 43.602 34.541 39.444 1.00 0.00 H +HETATM 3167 H2 HOH A 827 42.237 33.892 39.372 1.00 0.00 H +HETATM 3168 O HOH A 828 39.628 31.284 35.567 1.00 0.00 O +HETATM 3169 H1 HOH A 828 39.859 31.175 34.645 1.00 0.00 H +HETATM 3170 H2 HOH A 828 39.436 30.397 35.872 1.00 0.00 H +HETATM 3171 O HOH A 829 40.048 29.507 42.394 1.00 0.00 O +HETATM 3172 H1 HOH A 829 39.573 29.119 43.129 1.00 0.00 H +HETATM 3173 H2 HOH A 829 39.427 29.478 41.666 1.00 0.00 H +HETATM 3174 O HOH A 830 37.170 24.229 49.079 1.00 0.00 O +HETATM 3175 H1 HOH A 830 36.953 23.366 48.727 1.00 0.00 H +HETATM 3176 H2 HOH A 830 37.820 24.054 49.759 1.00 0.00 H +HETATM 3177 O HOH A 831 32.933 23.871 39.066 1.00 0.00 O +HETATM 3178 H1 HOH A 831 32.833 24.270 39.930 1.00 0.00 H +HETATM 3179 H2 HOH A 831 33.327 24.558 38.528 1.00 0.00 H +HETATM 3180 O HOH A 832 35.805 21.682 36.669 1.00 0.00 O +HETATM 3181 H1 HOH A 832 36.720 21.770 36.401 1.00 0.00 H +HETATM 3182 H2 HOH A 832 35.362 22.421 36.252 1.00 0.00 H +HETATM 3183 O HOH A 833 35.711 18.991 36.887 1.00 0.00 O +HETATM 3184 H1 HOH A 833 34.978 18.908 37.497 1.00 0.00 H +HETATM 3185 H2 HOH A 833 35.755 19.927 36.691 1.00 0.00 H +HETATM 3186 O HOH A 834 36.230 18.043 46.216 1.00 0.00 O +HETATM 3187 H1 HOH A 834 37.134 17.952 45.916 1.00 0.00 H +HETATM 3188 H2 HOH A 834 36.292 18.579 47.007 1.00 0.00 H +HETATM 3189 O HOH A 835 35.219 19.430 48.486 1.00 0.00 O +HETATM 3190 H1 HOH A 835 35.024 19.817 49.340 1.00 0.00 H +HETATM 3191 H2 HOH A 835 34.558 18.748 48.376 1.00 0.00 H +HETATM 3192 O HOH A 836 37.198 32.685 52.759 1.00 0.00 O +HETATM 3193 H1 HOH A 836 37.902 32.044 52.853 1.00 0.00 H +HETATM 3194 H2 HOH A 836 37.649 33.525 52.671 1.00 0.00 H +HETATM 3195 O HOH A 837 41.121 31.564 46.728 1.00 0.00 O +HETATM 3196 H1 HOH A 837 41.043 31.651 45.778 1.00 0.00 H +HETATM 3197 H2 HOH A 837 42.033 31.787 46.915 1.00 0.00 H +HETATM 3198 O HOH A 838 44.880 18.632 53.150 1.00 0.00 O +HETATM 3199 H1 HOH A 838 45.780 18.702 52.832 1.00 0.00 H +HETATM 3200 H2 HOH A 838 44.670 19.509 53.471 1.00 0.00 H +HETATM 3201 O HOH A 839 47.312 18.940 52.015 1.00 0.00 O +HETATM 3202 H1 HOH A 839 47.268 18.268 51.334 1.00 0.00 H +HETATM 3203 H2 HOH A 839 47.755 18.511 52.746 1.00 0.00 H +HETATM 3204 O HOH A 840 37.499 17.364 51.810 1.00 0.00 O +HETATM 3205 H1 HOH A 840 37.273 16.849 51.035 1.00 0.00 H +HETATM 3206 H2 HOH A 840 37.822 16.720 52.440 1.00 0.00 H +HETATM 3207 O HOH A 841 37.508 33.019 49.132 1.00 0.00 O +HETATM 3208 H1 HOH A 841 36.749 33.012 49.715 1.00 0.00 H +HETATM 3209 H2 HOH A 841 37.431 32.208 48.629 1.00 0.00 H +HETATM 3210 O HOH A 842 46.075 16.889 47.645 1.00 0.00 O +HETATM 3211 H1 HOH A 842 45.857 17.796 47.430 1.00 0.00 H +HETATM 3212 H2 HOH A 842 46.435 16.933 48.531 1.00 0.00 H +HETATM 3213 O HOH A 843 37.134 30.701 47.758 1.00 0.00 O +HETATM 3214 H1 HOH A 843 37.721 30.305 47.114 1.00 0.00 H +HETATM 3215 H2 HOH A 843 36.373 30.979 47.249 1.00 0.00 H +HETATM 3216 O HOH A 844 38.503 32.814 44.746 1.00 0.00 O +HETATM 3217 H1 HOH A 844 37.893 32.079 44.797 1.00 0.00 H +HETATM 3218 H2 HOH A 844 39.338 32.417 44.498 1.00 0.00 H +HETATM 3219 O HOH A 845 43.165 34.385 45.228 1.00 0.00 O +HETATM 3220 H1 HOH A 845 42.984 33.847 44.457 1.00 0.00 H +HETATM 3221 H2 HOH A 845 43.311 33.754 45.932 1.00 0.00 H +HETATM 3222 O HOH A 846 44.654 19.160 46.832 1.00 0.00 O +HETATM 3223 H1 HOH A 846 43.841 19.320 47.311 1.00 0.00 H +HETATM 3224 H2 HOH A 846 44.395 18.595 46.104 1.00 0.00 H +HETATM 3225 O HOH A 847 34.535 35.794 41.191 1.00 0.00 O +HETATM 3226 H1 HOH A 847 34.545 35.322 42.024 1.00 0.00 H +HETATM 3227 H2 HOH A 847 33.698 35.558 40.792 1.00 0.00 H +HETATM 3228 O HOH A 848 33.671 18.995 38.665 1.00 0.00 O +HETATM 3229 H1 HOH A 848 33.860 19.859 39.031 1.00 0.00 H +HETATM 3230 H2 HOH A 848 32.719 18.976 38.573 1.00 0.00 H +HETATM 3231 O HOH A 849 42.471 23.086 40.771 1.00 0.00 O +HETATM 3232 H1 HOH A 849 42.101 23.423 41.587 1.00 0.00 H +HETATM 3233 H2 HOH A 849 43.371 22.850 40.996 1.00 0.00 H +HETATM 3234 O HOH A 850 45.181 17.975 42.336 1.00 0.00 O +HETATM 3235 H1 HOH A 850 44.964 18.180 43.246 1.00 0.00 H +HETATM 3236 H2 HOH A 850 45.432 18.815 41.954 1.00 0.00 H +HETATM 3237 O HOH A 851 36.356 32.492 38.468 1.00 0.00 O +HETATM 3238 H1 HOH A 851 36.574 32.361 37.546 1.00 0.00 H +HETATM 3239 H2 HOH A 851 35.863 33.312 38.483 1.00 0.00 H +HETATM 3240 O HOH A 852 37.648 18.832 39.046 1.00 0.00 O +HETATM 3241 H1 HOH A 852 38.189 18.186 38.591 1.00 0.00 H +HETATM 3242 H2 HOH A 852 36.983 19.081 38.405 1.00 0.00 H +HETATM 3243 O HOH A 853 39.726 19.793 40.528 1.00 0.00 O +HETATM 3244 H1 HOH A 853 38.977 19.416 40.067 1.00 0.00 H +HETATM 3245 H2 HOH A 853 39.348 20.486 41.070 1.00 0.00 H +HETATM 3246 O HOH A 854 42.446 36.124 51.825 1.00 0.00 O +HETATM 3247 H1 HOH A 854 42.441 35.769 50.936 1.00 0.00 H +HETATM 3248 H2 HOH A 854 43.289 36.571 51.900 1.00 0.00 H +HETATM 3249 O HOH A 855 41.217 17.597 51.606 1.00 0.00 O +HETATM 3250 H1 HOH A 855 40.739 18.412 51.452 1.00 0.00 H +HETATM 3251 H2 HOH A 855 40.658 16.916 51.231 1.00 0.00 H +HETATM 3252 O HOH A 856 39.183 35.362 37.697 1.00 0.00 O +HETATM 3253 H1 HOH A 856 39.809 34.766 37.285 1.00 0.00 H +HETATM 3254 H2 HOH A 856 39.236 35.157 38.630 1.00 0.00 H +HETATM 3255 O HOH A 857 38.644 31.766 39.738 1.00 0.00 O +HETATM 3256 H1 HOH A 857 37.848 31.968 39.245 1.00 0.00 H +HETATM 3257 H2 HOH A 857 38.527 30.859 40.021 1.00 0.00 H +HETATM 3258 O HOH A 858 48.088 17.646 54.261 1.00 0.00 O +HETATM 3259 H1 HOH A 858 47.487 17.685 55.006 1.00 0.00 H +HETATM 3260 H2 HOH A 858 48.843 17.158 54.589 1.00 0.00 H +HETATM 3261 O HOH A 859 43.853 24.592 23.502 1.00 0.00 O +HETATM 3262 H1 HOH A 859 44.640 24.075 23.328 1.00 0.00 H +HETATM 3263 H2 HOH A 859 43.129 23.982 23.362 1.00 0.00 H +HETATM 3264 O HOH A 860 44.214 26.705 25.268 1.00 0.00 O +HETATM 3265 H1 HOH A 860 43.906 26.405 26.123 1.00 0.00 H +HETATM 3266 H2 HOH A 860 44.022 25.978 24.676 1.00 0.00 H +HETATM 3267 O HOH A 861 37.011 28.067 24.811 1.00 0.00 O +HETATM 3268 H1 HOH A 861 36.444 27.339 24.557 1.00 0.00 H +HETATM 3269 H2 HOH A 861 36.547 28.492 25.532 1.00 0.00 H +HETATM 3270 O HOH A 862 39.471 32.500 26.755 1.00 0.00 O +HETATM 3271 H1 HOH A 862 39.972 31.727 26.498 1.00 0.00 H +HETATM 3272 H2 HOH A 862 39.990 33.239 26.438 1.00 0.00 H +HETATM 3273 O HOH A 863 36.051 23.361 20.707 1.00 0.00 O +HETATM 3274 H1 HOH A 863 35.095 23.399 20.668 1.00 0.00 H +HETATM 3275 H2 HOH A 863 36.322 23.234 19.798 1.00 0.00 H +HETATM 3276 O HOH A 864 34.110 27.307 25.138 1.00 0.00 O +HETATM 3277 H1 HOH A 864 33.632 26.856 25.834 1.00 0.00 H +HETATM 3278 H2 HOH A 864 34.435 28.108 25.551 1.00 0.00 H +HETATM 3279 O HOH A 865 44.001 32.890 24.084 1.00 0.00 O +HETATM 3280 H1 HOH A 865 43.573 33.437 23.426 1.00 0.00 H +HETATM 3281 H2 HOH A 865 44.929 33.115 24.017 1.00 0.00 H +HETATM 3282 O HOH A 866 43.448 29.376 25.843 1.00 0.00 O +HETATM 3283 H1 HOH A 866 43.720 28.463 25.748 1.00 0.00 H +HETATM 3284 H2 HOH A 866 44.066 29.745 26.474 1.00 0.00 H +HETATM 3285 O HOH A 867 35.997 22.171 28.519 1.00 0.00 O +HETATM 3286 H1 HOH A 867 35.631 21.289 28.577 1.00 0.00 H +HETATM 3287 H2 HOH A 867 35.282 22.746 28.792 1.00 0.00 H +HETATM 3288 O HOH A 868 45.954 23.160 25.575 1.00 0.00 O +HETATM 3289 H1 HOH A 868 46.248 22.288 25.838 1.00 0.00 H +HETATM 3290 H2 HOH A 868 46.176 23.218 24.645 1.00 0.00 H +HETATM 3291 O HOH A 869 37.516 21.337 21.896 1.00 0.00 O +HETATM 3292 H1 HOH A 869 37.215 21.312 22.804 1.00 0.00 H +HETATM 3293 H2 HOH A 869 37.049 22.077 21.508 1.00 0.00 H +HETATM 3294 O HOH A 870 37.188 23.436 26.217 1.00 0.00 O +HETATM 3295 H1 HOH A 870 37.956 23.723 26.710 1.00 0.00 H +HETATM 3296 H2 HOH A 870 36.552 23.187 26.887 1.00 0.00 H +HETATM 3297 O HOH A 871 41.547 24.725 26.281 1.00 0.00 O +HETATM 3298 H1 HOH A 871 42.088 25.295 26.827 1.00 0.00 H +HETATM 3299 H2 HOH A 871 42.069 23.930 26.173 1.00 0.00 H +HETATM 3300 O HOH A 872 39.693 19.360 29.629 1.00 0.00 O +HETATM 3301 H1 HOH A 872 39.416 20.075 29.056 1.00 0.00 H +HETATM 3302 H2 HOH A 872 39.064 18.659 29.459 1.00 0.00 H +HETATM 3303 O HOH A 873 45.877 28.954 22.579 1.00 0.00 O +HETATM 3304 H1 HOH A 873 45.950 29.116 21.639 1.00 0.00 H +HETATM 3305 H2 HOH A 873 45.165 29.525 22.866 1.00 0.00 H +HETATM 3306 O HOH A 874 40.468 29.328 28.821 1.00 0.00 O +HETATM 3307 H1 HOH A 874 40.277 30.144 29.284 1.00 0.00 H +HETATM 3308 H2 HOH A 874 40.492 29.576 27.897 1.00 0.00 H +HETATM 3309 O HOH A 875 38.617 21.291 27.990 1.00 0.00 O +HETATM 3310 H1 HOH A 875 39.038 22.149 27.928 1.00 0.00 H +HETATM 3311 H2 HOH A 875 37.697 21.488 28.167 1.00 0.00 H +HETATM 3312 O HOH A 876 39.853 31.670 30.040 1.00 0.00 O +HETATM 3313 H1 HOH A 876 40.420 32.349 29.674 1.00 0.00 H +HETATM 3314 H2 HOH A 876 39.010 31.802 29.606 1.00 0.00 H +HETATM 3315 O HOH A 877 34.683 28.975 19.031 1.00 0.00 O +HETATM 3316 H1 HOH A 877 35.263 29.212 18.308 1.00 0.00 H +HETATM 3317 H2 HOH A 877 34.842 29.646 19.696 1.00 0.00 H +HETATM 3318 O HOH A 878 41.403 19.856 24.776 1.00 0.00 O +HETATM 3319 H1 HOH A 878 41.594 19.097 24.224 1.00 0.00 H +HETATM 3320 H2 HOH A 878 40.461 19.804 24.937 1.00 0.00 H +HETATM 3321 O HOH A 879 47.176 32.745 26.632 1.00 0.00 O +HETATM 3322 H1 HOH A 879 48.108 32.668 26.836 1.00 0.00 H +HETATM 3323 H2 HOH A 879 46.816 33.266 27.350 1.00 0.00 H +HETATM 3324 O HOH A 880 47.324 28.564 27.626 1.00 0.00 O +HETATM 3325 H1 HOH A 880 47.102 28.336 26.723 1.00 0.00 H +HETATM 3326 H2 HOH A 880 48.280 28.520 27.655 1.00 0.00 H +HETATM 3327 O HOH A 881 45.023 26.450 21.803 1.00 0.00 O +HETATM 3328 H1 HOH A 881 45.264 27.271 22.233 1.00 0.00 H +HETATM 3329 H2 HOH A 881 44.484 25.991 22.447 1.00 0.00 H +HETATM 3330 O HOH A 882 45.080 23.098 19.464 1.00 0.00 O +HETATM 3331 H1 HOH A 882 44.220 23.480 19.640 1.00 0.00 H +HETATM 3332 H2 HOH A 882 45.698 23.699 19.879 1.00 0.00 H +HETATM 3333 O HOH A 883 40.583 25.901 23.989 1.00 0.00 O +HETATM 3334 H1 HOH A 883 39.801 25.370 23.840 1.00 0.00 H +HETATM 3335 H2 HOH A 883 40.983 25.525 24.773 1.00 0.00 H +HETATM 3336 O HOH A 884 40.849 30.160 26.224 1.00 0.00 O +HETATM 3337 H1 HOH A 884 40.416 29.593 25.586 1.00 0.00 H +HETATM 3338 H2 HOH A 884 41.781 29.969 26.121 1.00 0.00 H +HETATM 3339 O HOH A 885 39.400 23.906 27.773 1.00 0.00 O +HETATM 3340 H1 HOH A 885 40.123 24.239 27.242 1.00 0.00 H +HETATM 3341 H2 HOH A 885 39.558 24.265 28.646 1.00 0.00 H +HETATM 3342 O HOH A 886 40.044 31.151 32.701 1.00 0.00 O +HETATM 3343 H1 HOH A 886 39.222 30.705 32.904 1.00 0.00 H +HETATM 3344 H2 HOH A 886 39.953 31.417 31.786 1.00 0.00 H +HETATM 3345 O HOH A 887 48.700 26.732 19.726 1.00 0.00 O +HETATM 3346 H1 HOH A 887 49.474 26.746 19.164 1.00 0.00 H +HETATM 3347 H2 HOH A 887 48.933 27.291 20.468 1.00 0.00 H +HETATM 3348 O HOH A 888 39.654 27.595 30.793 1.00 0.00 O +HETATM 3349 H1 HOH A 888 39.784 28.114 29.998 1.00 0.00 H +HETATM 3350 H2 HOH A 888 38.704 27.578 30.914 1.00 0.00 H +HETATM 3351 O HOH A 889 43.615 30.325 23.345 1.00 0.00 O +HETATM 3352 H1 HOH A 889 43.699 31.262 23.518 1.00 0.00 H +HETATM 3353 H2 HOH A 889 43.464 29.935 24.207 1.00 0.00 H +HETATM 3354 O HOH A 890 42.083 32.610 33.885 1.00 0.00 O +HETATM 3355 H1 HOH A 890 42.385 33.272 33.263 1.00 0.00 H +HETATM 3356 H2 HOH A 890 41.376 32.156 33.427 1.00 0.00 H +HETATM 3357 O HOH A 891 36.331 25.525 22.328 1.00 0.00 O +HETATM 3358 H1 HOH A 891 36.488 26.259 21.734 1.00 0.00 H +HETATM 3359 H2 HOH A 891 36.278 24.760 21.754 1.00 0.00 H +HETATM 3360 O HOH A 892 36.844 30.354 23.286 1.00 0.00 O +HETATM 3361 H1 HOH A 892 37.760 30.571 23.110 1.00 0.00 H +HETATM 3362 H2 HOH A 892 36.883 29.529 23.771 1.00 0.00 H +HETATM 3363 O HOH A 893 44.891 33.193 31.003 1.00 0.00 O +HETATM 3364 H1 HOH A 893 45.309 32.857 31.796 1.00 0.00 H +HETATM 3365 H2 HOH A 893 44.135 33.686 31.320 1.00 0.00 H +HETATM 3366 O HOH A 894 46.621 34.680 21.446 1.00 0.00 O +HETATM 3367 H1 HOH A 894 45.836 34.360 21.001 1.00 0.00 H +HETATM 3368 H2 HOH A 894 46.650 34.185 22.264 1.00 0.00 H +HETATM 3369 O HOH A 895 40.535 32.943 21.903 1.00 0.00 O +HETATM 3370 H1 HOH A 895 40.250 32.101 22.258 1.00 0.00 H +HETATM 3371 H2 HOH A 895 39.866 33.563 22.192 1.00 0.00 H +HETATM 3372 O HOH A 896 46.542 33.773 24.101 1.00 0.00 O +HETATM 3373 H1 HOH A 896 46.842 33.379 24.920 1.00 0.00 H +HETATM 3374 H2 HOH A 896 46.469 34.707 24.296 1.00 0.00 H +HETATM 3375 O HOH A 897 38.741 19.903 25.600 1.00 0.00 O +HETATM 3376 H1 HOH A 897 38.042 20.369 25.141 1.00 0.00 H +HETATM 3377 H2 HOH A 897 38.768 20.306 26.468 1.00 0.00 H +HETATM 3378 O HOH A 898 43.389 21.983 30.353 1.00 0.00 O +HETATM 3379 H1 HOH A 898 42.805 22.163 31.090 1.00 0.00 H +HETATM 3380 H2 HOH A 898 43.231 21.063 30.142 1.00 0.00 H +HETATM 3381 O HOH A 899 45.929 25.479 33.856 1.00 0.00 O +HETATM 3382 H1 HOH A 899 46.206 24.694 34.328 1.00 0.00 H +HETATM 3383 H2 HOH A 899 46.430 26.189 34.258 1.00 0.00 H +HETATM 3384 O HOH A 900 41.923 20.356 21.277 1.00 0.00 O +HETATM 3385 H1 HOH A 900 41.135 19.971 21.660 1.00 0.00 H +HETATM 3386 H2 HOH A 900 42.420 19.607 20.949 1.00 0.00 H +HETATM 3387 O HOH A 901 42.737 20.223 27.176 1.00 0.00 O +HETATM 3388 H1 HOH A 901 42.971 21.139 27.025 1.00 0.00 H +HETATM 3389 H2 HOH A 901 42.242 19.971 26.397 1.00 0.00 H +HETATM 3390 O HOH A 902 38.339 24.350 23.766 1.00 0.00 O +HETATM 3391 H1 HOH A 902 37.938 24.002 24.562 1.00 0.00 H +HETATM 3392 H2 HOH A 902 37.623 24.794 23.311 1.00 0.00 H +HETATM 3393 O HOH A 903 46.881 24.809 20.713 1.00 0.00 O +HETATM 3394 H1 HOH A 903 46.306 25.478 21.084 1.00 0.00 H +HETATM 3395 H2 HOH A 903 47.604 25.302 20.326 1.00 0.00 H +HETATM 3396 O HOH A 904 41.175 24.959 33.287 1.00 0.00 O +HETATM 3397 H1 HOH A 904 41.159 24.134 32.801 1.00 0.00 H +HETATM 3398 H2 HOH A 904 41.980 24.918 33.803 1.00 0.00 H +HETATM 3399 O HOH A 905 46.132 23.175 22.832 1.00 0.00 O +HETATM 3400 H1 HOH A 905 46.541 23.691 22.137 1.00 0.00 H +HETATM 3401 H2 HOH A 905 46.234 22.266 22.547 1.00 0.00 H +HETATM 3402 O HOH A 906 37.253 21.757 31.085 1.00 0.00 O +HETATM 3403 H1 HOH A 906 36.888 21.997 30.233 1.00 0.00 H +HETATM 3404 H2 HOH A 906 36.660 21.084 31.419 1.00 0.00 H +HETATM 3405 O HOH A 907 43.088 22.148 34.503 1.00 0.00 O +HETATM 3406 H1 HOH A 907 42.672 21.787 35.285 1.00 0.00 H +HETATM 3407 H2 HOH A 907 43.255 23.065 34.722 1.00 0.00 H +HETATM 3408 O HOH A 908 34.176 23.014 16.579 1.00 0.00 O +HETATM 3409 H1 HOH A 908 33.694 23.377 15.836 1.00 0.00 H +HETATM 3410 H2 HOH A 908 34.072 23.665 17.273 1.00 0.00 H +HETATM 3411 O HOH A 909 45.864 24.759 27.805 1.00 0.00 O +HETATM 3412 H1 HOH A 909 45.021 25.196 27.684 1.00 0.00 H +HETATM 3413 H2 HOH A 909 46.008 24.287 26.985 1.00 0.00 H +HETATM 3414 O HOH A 910 43.279 22.669 25.955 1.00 0.00 O +HETATM 3415 H1 HOH A 910 43.061 22.435 25.053 1.00 0.00 H +HETATM 3416 H2 HOH A 910 44.216 22.863 25.932 1.00 0.00 H +HETATM 3417 O HOH A 911 36.661 21.321 24.507 1.00 0.00 O +HETATM 3418 H1 HOH A 911 36.754 22.105 25.048 1.00 0.00 H +HETATM 3419 H2 HOH A 911 35.716 21.179 24.450 1.00 0.00 H +HETATM 3420 O HOH A 912 42.412 24.012 19.735 1.00 0.00 O +HETATM 3421 H1 HOH A 912 42.706 24.923 19.725 1.00 0.00 H +HETATM 3422 H2 HOH A 912 41.704 23.996 20.379 1.00 0.00 H +HETATM 3423 O HOH A 913 46.335 20.624 26.608 1.00 0.00 O +HETATM 3424 H1 HOH A 913 46.288 21.147 27.408 1.00 0.00 H +HETATM 3425 H2 HOH A 913 45.939 19.786 26.846 1.00 0.00 H +HETATM 3426 O HOH A 914 42.337 26.883 17.410 1.00 0.00 O +HETATM 3427 H1 HOH A 914 42.324 26.338 16.623 1.00 0.00 H +HETATM 3428 H2 HOH A 914 43.059 26.533 17.932 1.00 0.00 H +HETATM 3429 O HOH A 915 37.978 29.737 33.605 1.00 0.00 O +HETATM 3430 H1 HOH A 915 37.070 29.849 33.323 1.00 0.00 H +HETATM 3431 H2 HOH A 915 37.913 29.309 34.459 1.00 0.00 H +HETATM 3432 O HOH A 916 43.382 26.041 27.795 1.00 0.00 O +HETATM 3433 H1 HOH A 916 43.181 25.527 28.577 1.00 0.00 H +HETATM 3434 H2 HOH A 916 43.330 26.951 28.086 1.00 0.00 H +HETATM 3435 O HOH A 917 40.106 24.910 30.262 1.00 0.00 O +HETATM 3436 H1 HOH A 917 39.999 25.823 30.528 1.00 0.00 H +HETATM 3437 H2 HOH A 917 41.052 24.766 30.276 1.00 0.00 H +HETATM 3438 O HOH A 918 38.766 29.129 20.451 1.00 0.00 O +HETATM 3439 H1 HOH A 918 37.986 28.579 20.532 1.00 0.00 H +HETATM 3440 H2 HOH A 918 39.408 28.571 20.011 1.00 0.00 H +HETATM 3441 O HOH A 919 44.821 20.433 19.659 1.00 0.00 O +HETATM 3442 H1 HOH A 919 44.051 20.210 19.137 1.00 0.00 H +HETATM 3443 H2 HOH A 919 44.913 21.381 19.558 1.00 0.00 H +HETATM 3444 O HOH A 920 43.928 28.623 31.413 1.00 0.00 O +HETATM 3445 H1 HOH A 920 44.157 27.694 31.437 1.00 0.00 H +HETATM 3446 H2 HOH A 920 43.066 28.668 31.826 1.00 0.00 H +HETATM 3447 O HOH A 921 39.699 28.457 24.427 1.00 0.00 O +HETATM 3448 H1 HOH A 921 40.084 27.597 24.258 1.00 0.00 H +HETATM 3449 H2 HOH A 921 38.779 28.273 24.616 1.00 0.00 H +HETATM 3450 O HOH A 922 45.270 29.125 19.851 1.00 0.00 O +HETATM 3451 H1 HOH A 922 45.131 29.978 19.441 1.00 0.00 H +HETATM 3452 H2 HOH A 922 44.406 28.871 20.175 1.00 0.00 H +HETATM 3453 O HOH A 923 36.937 27.164 31.504 1.00 0.00 O +HETATM 3454 H1 HOH A 923 37.052 27.181 32.454 1.00 0.00 H +HETATM 3455 H2 HOH A 923 36.565 26.301 31.323 1.00 0.00 H +HETATM 3456 O HOH A 924 39.906 27.164 34.199 1.00 0.00 O +HETATM 3457 H1 HOH A 924 40.409 27.771 33.656 1.00 0.00 H +HETATM 3458 H2 HOH A 924 40.256 26.301 33.979 1.00 0.00 H +HETATM 3459 O HOH A 925 45.660 29.372 33.501 1.00 0.00 O +HETATM 3460 H1 HOH A 925 45.407 29.211 32.591 1.00 0.00 H +HETATM 3461 H2 HOH A 925 44.844 29.288 33.994 1.00 0.00 H +HETATM 3462 O HOH A 926 46.625 28.010 25.084 1.00 0.00 O +HETATM 3463 H1 HOH A 926 46.575 28.400 24.211 1.00 0.00 H +HETATM 3464 H2 HOH A 926 45.834 27.475 25.153 1.00 0.00 H +HETATM 3465 O HOH A 927 42.713 29.073 21.127 1.00 0.00 O +HETATM 3466 H1 HOH A 927 42.970 29.520 21.933 1.00 0.00 H +HETATM 3467 H2 HOH A 927 42.232 29.734 20.629 1.00 0.00 H +HETATM 3468 O HOH A 928 33.879 25.275 18.206 1.00 0.00 O +HETATM 3469 H1 HOH A 928 34.810 25.496 18.214 1.00 0.00 H +HETATM 3470 H2 HOH A 928 33.433 26.118 18.289 1.00 0.00 H +HETATM 3471 O HOH A 929 41.731 26.463 21.454 1.00 0.00 O +HETATM 3472 H1 HOH A 929 42.133 27.330 21.496 1.00 0.00 H +HETATM 3473 H2 HOH A 929 41.414 26.303 22.343 1.00 0.00 H +HETATM 3474 O HOH A 930 43.673 32.240 28.700 1.00 0.00 O +HETATM 3475 H1 HOH A 930 44.121 32.471 29.514 1.00 0.00 H +HETATM 3476 H2 HOH A 930 44.197 31.528 28.333 1.00 0.00 H +HETATM 3477 O HOH A 931 37.173 18.190 23.124 1.00 0.00 O +HETATM 3478 H1 HOH A 931 36.879 18.532 23.968 1.00 0.00 H +HETATM 3479 H2 HOH A 931 36.529 18.517 22.496 1.00 0.00 H +HETATM 3480 O HOH A 932 45.457 30.622 27.348 1.00 0.00 O +HETATM 3481 H1 HOH A 932 46.044 29.908 27.595 1.00 0.00 H +HETATM 3482 H2 HOH A 932 46.036 31.293 26.985 1.00 0.00 H +HETATM 3483 O HOH A 933 45.703 32.248 33.574 1.00 0.00 O +HETATM 3484 H1 HOH A 933 45.124 32.199 34.335 1.00 0.00 H +HETATM 3485 H2 HOH A 933 46.002 31.348 33.442 1.00 0.00 H +HETATM 3486 O HOH A 934 34.999 34.134 18.277 1.00 0.00 O +HETATM 3487 H1 HOH A 934 35.146 35.001 17.900 1.00 0.00 H +HETATM 3488 H2 HOH A 934 34.048 34.031 18.281 1.00 0.00 H +HETATM 3489 O HOH A 935 35.703 19.655 31.841 1.00 0.00 O +HETATM 3490 H1 HOH A 935 34.816 19.340 32.015 1.00 0.00 H +HETATM 3491 H2 HOH A 935 36.267 19.084 32.362 1.00 0.00 H +HETATM 3492 O HOH A 936 35.307 32.595 32.316 1.00 0.00 O +HETATM 3493 H1 HOH A 936 35.476 31.678 32.533 1.00 0.00 H +HETATM 3494 H2 HOH A 936 34.490 32.577 31.818 1.00 0.00 H +HETATM 3495 O HOH A 937 43.846 31.467 35.588 1.00 0.00 O +HETATM 3496 H1 HOH A 937 43.625 30.567 35.347 1.00 0.00 H +HETATM 3497 H2 HOH A 937 43.201 32.004 35.127 1.00 0.00 H +HETATM 3498 O HOH A 938 41.685 31.384 19.897 1.00 0.00 O +HETATM 3499 H1 HOH A 938 41.505 31.924 19.128 1.00 0.00 H +HETATM 3500 H2 HOH A 938 41.308 31.874 20.628 1.00 0.00 H +HETATM 3501 O HOH A 939 36.588 27.418 20.375 1.00 0.00 O +HETATM 3502 H1 HOH A 939 35.854 27.981 20.126 1.00 0.00 H +HETATM 3503 H2 HOH A 939 36.659 26.786 19.659 1.00 0.00 H +HETATM 3504 O HOH A 940 45.736 22.144 28.798 1.00 0.00 O +HETATM 3505 H1 HOH A 940 45.864 23.086 28.685 1.00 0.00 H +HETATM 3506 H2 HOH A 940 45.013 22.073 29.421 1.00 0.00 H +HETATM 3507 O HOH A 941 44.243 31.417 18.803 1.00 0.00 O +HETATM 3508 H1 HOH A 941 44.159 31.354 17.851 1.00 0.00 H +HETATM 3509 H2 HOH A 941 43.347 31.337 19.128 1.00 0.00 H +HETATM 3510 O HOH A 942 40.278 23.387 21.817 1.00 0.00 O +HETATM 3511 H1 HOH A 942 39.530 23.682 22.337 1.00 0.00 H +HETATM 3512 H2 HOH A 942 40.873 22.994 22.455 1.00 0.00 H +HETATM 3513 O HOH A 943 42.866 24.670 30.039 1.00 0.00 O +HETATM 3514 H1 HOH A 943 43.459 25.103 30.653 1.00 0.00 H +HETATM 3515 H2 HOH A 943 43.093 23.742 30.100 1.00 0.00 H +HETATM 3516 O HOH A 944 46.410 20.611 21.910 1.00 0.00 O +HETATM 3517 H1 HOH A 944 47.143 20.181 21.471 1.00 0.00 H +HETATM 3518 H2 HOH A 944 45.678 20.520 21.299 1.00 0.00 H +HETATM 3519 O HOH A 945 42.924 34.382 22.125 1.00 0.00 O +HETATM 3520 H1 HOH A 945 43.398 34.278 21.300 1.00 0.00 H +HETATM 3521 H2 HOH A 945 42.075 33.968 21.967 1.00 0.00 H +HETATM 3522 O HOH A 946 40.182 21.753 19.604 1.00 0.00 O +HETATM 3523 H1 HOH A 946 40.952 21.259 19.886 1.00 0.00 H +HETATM 3524 H2 HOH A 946 40.067 22.423 20.278 1.00 0.00 H +HETATM 3525 O HOH A 947 38.434 27.462 17.429 1.00 0.00 O +HETATM 3526 H1 HOH A 947 39.117 27.360 18.092 1.00 0.00 H +HETATM 3527 H2 HOH A 947 38.901 27.423 16.595 1.00 0.00 H +HETATM 3528 O HOH A 948 36.550 25.705 18.274 1.00 0.00 O +HETATM 3529 H1 HOH A 948 36.769 24.788 18.110 1.00 0.00 H +HETATM 3530 H2 HOH A 948 37.217 26.200 17.799 1.00 0.00 H +HETATM 3531 O HOH A 949 38.703 35.713 25.361 1.00 0.00 O +HETATM 3532 H1 HOH A 949 39.510 35.483 25.822 1.00 0.00 H +HETATM 3533 H2 HOH A 949 38.647 36.665 25.437 1.00 0.00 H +HETATM 3534 O HOH A 950 35.471 30.650 20.936 1.00 0.00 O +HETATM 3535 H1 HOH A 950 35.857 30.470 21.793 1.00 0.00 H +HETATM 3536 H2 HOH A 950 35.758 31.539 20.727 1.00 0.00 H +HETATM 3537 O HOH A 951 36.948 34.970 36.136 1.00 0.00 O +HETATM 3538 H1 HOH A 951 37.749 35.235 36.588 1.00 0.00 H +HETATM 3539 H2 HOH A 951 36.277 34.971 36.819 1.00 0.00 H +HETATM 3540 O HOH A 952 41.654 33.275 17.924 1.00 0.00 O +HETATM 3541 H1 HOH A 952 42.405 33.865 17.872 1.00 0.00 H +HETATM 3542 H2 HOH A 952 41.468 33.042 17.014 1.00 0.00 H +HETATM 3543 O HOH A 953 47.087 27.629 35.113 1.00 0.00 O +HETATM 3544 H1 HOH A 953 47.945 28.030 35.251 1.00 0.00 H +HETATM 3545 H2 HOH A 953 46.613 28.259 34.570 1.00 0.00 H +HETATM 3546 O HOH A 954 34.994 28.125 34.768 1.00 0.00 O +HETATM 3547 H1 HOH A 954 35.693 27.473 34.712 1.00 0.00 H +HETATM 3548 H2 HOH A 954 34.491 27.870 35.542 1.00 0.00 H +HETATM 3549 O HOH A 955 41.804 29.164 16.062 1.00 0.00 O +HETATM 3550 H1 HOH A 955 42.155 28.475 16.626 1.00 0.00 H +HETATM 3551 H2 HOH A 955 40.932 28.852 15.818 1.00 0.00 H +HETATM 3552 O HOH A 956 41.400 28.778 32.514 1.00 0.00 O +HETATM 3553 H1 HOH A 956 41.016 29.655 32.532 1.00 0.00 H +HETATM 3554 H2 HOH A 956 40.873 28.298 31.876 1.00 0.00 H +HETATM 3555 O HOH A 957 46.500 27.248 18.181 1.00 0.00 O +HETATM 3556 H1 HOH A 957 46.167 28.021 18.636 1.00 0.00 H +HETATM 3557 H2 HOH A 957 47.319 27.039 18.631 1.00 0.00 H +HETATM 3558 O HOH A 958 37.263 26.553 34.316 1.00 0.00 O +HETATM 3559 H1 HOH A 958 37.357 25.680 34.697 1.00 0.00 H +HETATM 3560 H2 HOH A 958 38.161 26.873 34.227 1.00 0.00 H +HETATM 3561 O HOH A 959 40.413 27.308 19.243 1.00 0.00 O +HETATM 3562 H1 HOH A 959 40.783 26.909 20.031 1.00 0.00 H +HETATM 3563 H2 HOH A 959 41.100 27.215 18.583 1.00 0.00 H +HETATM 3564 O HOH A 960 38.386 23.881 32.327 1.00 0.00 O +HETATM 3565 H1 HOH A 960 38.076 23.086 31.893 1.00 0.00 H +HETATM 3566 H2 HOH A 960 39.041 24.240 31.729 1.00 0.00 H +HETATM 3567 O HOH A 961 44.218 26.117 19.217 1.00 0.00 O +HETATM 3568 H1 HOH A 961 44.377 26.292 20.144 1.00 0.00 H +HETATM 3569 H2 HOH A 961 45.013 26.418 18.777 1.00 0.00 H +HETATM 3570 O HOH A 962 39.526 20.544 32.108 1.00 0.00 O +HETATM 3571 H1 HOH A 962 39.692 19.974 31.357 1.00 0.00 H +HETATM 3572 H2 HOH A 962 38.708 20.992 31.893 1.00 0.00 H +HETATM 3573 O HOH A 963 42.420 19.412 29.783 1.00 0.00 O +HETATM 3574 H1 HOH A 963 42.585 19.612 28.861 1.00 0.00 H +HETATM 3575 H2 HOH A 963 41.470 19.315 29.840 1.00 0.00 H +HETATM 3576 O HOH A 964 43.115 28.490 28.791 1.00 0.00 O +HETATM 3577 H1 HOH A 964 43.518 28.719 29.629 1.00 0.00 H +HETATM 3578 H2 HOH A 964 42.223 28.831 28.853 1.00 0.00 H +HETATM 3579 O HOH A 965 44.734 26.019 31.487 1.00 0.00 O +HETATM 3580 H1 HOH A 965 45.170 25.764 32.300 1.00 0.00 H +HETATM 3581 H2 HOH A 965 45.449 26.224 30.886 1.00 0.00 H +HETATM 3582 O HOH A 966 46.550 26.696 29.606 1.00 0.00 O +HETATM 3583 H1 HOH A 966 46.479 25.960 28.998 1.00 0.00 H +HETATM 3584 H2 HOH A 966 46.765 27.446 29.052 1.00 0.00 H +HETATM 3585 O HOH A 967 38.678 24.500 15.964 1.00 0.00 O +HETATM 3586 H1 HOH A 967 38.817 23.691 16.457 1.00 0.00 H +HETATM 3587 H2 HOH A 967 39.237 24.410 15.192 1.00 0.00 H +HETATM 3588 O HOH A 968 40.029 34.632 31.159 1.00 0.00 O +HETATM 3589 H1 HOH A 968 39.169 34.214 31.115 1.00 0.00 H +HETATM 3590 H2 HOH A 968 40.452 34.396 30.333 1.00 0.00 H +HETATM 3591 O HOH A 969 41.542 22.393 32.304 1.00 0.00 O +HETATM 3592 H1 HOH A 969 42.044 22.194 33.095 1.00 0.00 H +HETATM 3593 H2 HOH A 969 40.840 21.742 32.296 1.00 0.00 H +HETATM 3594 O HOH A 970 46.307 23.360 35.517 1.00 0.00 O +HETATM 3595 H1 HOH A 970 46.607 22.569 35.069 1.00 0.00 H +HETATM 3596 H2 HOH A 970 45.594 23.061 36.080 1.00 0.00 H +HETATM 3597 O HOH A 971 46.889 18.720 19.602 1.00 0.00 O +HETATM 3598 H1 HOH A 971 46.546 18.006 20.141 1.00 0.00 H +HETATM 3599 H2 HOH A 971 46.157 19.331 19.521 1.00 0.00 H +HETATM 3600 O HOH A 972 39.012 22.109 17.185 1.00 0.00 O +HETATM 3601 H1 HOH A 972 39.271 21.329 16.694 1.00 0.00 H +HETATM 3602 H2 HOH A 972 39.524 22.065 17.993 1.00 0.00 H +HETATM 3603 O HOH A 973 42.718 34.493 32.001 1.00 0.00 O +HETATM 3604 H1 HOH A 973 43.012 35.283 32.453 1.00 0.00 H +HETATM 3605 H2 HOH A 973 41.838 34.707 31.691 1.00 0.00 H +HETATM 3606 O HOH A 974 42.756 20.106 17.916 1.00 0.00 O +HETATM 3607 H1 HOH A 974 42.574 21.010 17.660 1.00 0.00 H +HETATM 3608 H2 HOH A 974 42.541 19.589 17.139 1.00 0.00 H +HETATM 3609 O HOH A 975 44.473 33.905 19.926 1.00 0.00 O +HETATM 3610 H1 HOH A 975 44.279 34.462 19.172 1.00 0.00 H +HETATM 3611 H2 HOH A 975 44.531 33.022 19.563 1.00 0.00 H +HETATM 3612 O HOH A 976 36.814 29.610 17.394 1.00 0.00 O +HETATM 3613 H1 HOH A 976 37.274 30.222 17.969 1.00 0.00 H +HETATM 3614 H2 HOH A 976 37.351 28.818 17.409 1.00 0.00 H +HETATM 3615 O HOH A 977 34.950 32.089 24.199 1.00 0.00 O +HETATM 3616 H1 HOH A 977 35.540 31.409 23.874 1.00 0.00 H +HETATM 3617 H2 HOH A 977 35.029 32.039 25.152 1.00 0.00 H +HETATM 3618 O HOH A 978 39.560 30.513 22.629 1.00 0.00 O +HETATM 3619 H1 HOH A 978 39.780 29.836 23.270 1.00 0.00 H +HETATM 3620 H2 HOH A 978 39.360 30.028 21.829 1.00 0.00 H +HETATM 3621 O HOH A 979 35.355 32.223 26.945 1.00 0.00 O +HETATM 3622 H1 HOH A 979 34.705 32.495 27.593 1.00 0.00 H +HETATM 3623 H2 HOH A 979 35.812 33.031 26.711 1.00 0.00 H +HETATM 3624 O HOH A 980 33.612 26.226 22.724 1.00 0.00 O +HETATM 3625 H1 HOH A 980 33.708 26.674 23.565 1.00 0.00 H +HETATM 3626 H2 HOH A 980 34.474 25.846 22.556 1.00 0.00 H +HETATM 3627 O HOH A 981 35.779 24.684 31.698 1.00 0.00 O +HETATM 3628 H1 HOH A 981 35.122 24.707 32.394 1.00 0.00 H +HETATM 3629 H2 HOH A 981 36.566 24.343 32.122 1.00 0.00 H +HETATM 3630 O HOH A 982 33.360 23.496 20.211 1.00 0.00 O +HETATM 3631 H1 HOH A 982 32.425 23.425 20.399 1.00 0.00 H +HETATM 3632 H2 HOH A 982 33.416 24.160 19.523 1.00 0.00 H +HETATM 3633 O HOH A 983 36.566 22.950 18.065 1.00 0.00 O +HETATM 3634 H1 HOH A 983 37.359 22.563 17.694 1.00 0.00 H +HETATM 3635 H2 HOH A 983 35.872 22.711 17.450 1.00 0.00 H +HETATM 3636 O HOH A 984 36.076 19.351 17.722 1.00 0.00 O +HETATM 3637 H1 HOH A 984 36.755 19.750 18.267 1.00 0.00 H +HETATM 3638 H2 HOH A 984 36.546 19.022 16.956 1.00 0.00 H +HETATM 3639 O HOH A 985 37.603 17.747 28.939 1.00 0.00 O +HETATM 3640 H1 HOH A 985 37.146 16.909 29.006 1.00 0.00 H +HETATM 3641 H2 HOH A 985 36.904 18.399 28.893 1.00 0.00 H +HETATM 3642 O HOH A 986 35.462 19.545 29.156 1.00 0.00 O +HETATM 3643 H1 HOH A 986 35.560 19.568 30.108 1.00 0.00 H +HETATM 3644 H2 HOH A 986 34.587 19.185 29.014 1.00 0.00 H +HETATM 3645 O HOH A 987 37.061 32.294 35.855 1.00 0.00 O +HETATM 3646 H1 HOH A 987 37.944 31.958 35.699 1.00 0.00 H +HETATM 3647 H2 HOH A 987 37.142 33.241 35.742 1.00 0.00 H +HETATM 3648 O HOH A 988 41.323 33.697 28.978 1.00 0.00 O +HETATM 3649 H1 HOH A 988 41.218 34.221 28.184 1.00 0.00 H +HETATM 3650 H2 HOH A 988 42.160 33.248 28.860 1.00 0.00 H +HETATM 3651 O HOH A 989 44.631 20.231 33.312 1.00 0.00 O +HETATM 3652 H1 HOH A 989 44.060 20.890 33.708 1.00 0.00 H +HETATM 3653 H2 HOH A 989 45.513 20.481 33.588 1.00 0.00 H +HETATM 3654 O HOH A 990 47.156 21.087 34.178 1.00 0.00 O +HETATM 3655 H1 HOH A 990 47.726 21.038 33.411 1.00 0.00 H +HETATM 3656 H2 HOH A 990 47.566 20.505 34.818 1.00 0.00 H +HETATM 3657 O HOH A 991 37.188 17.832 33.199 1.00 0.00 O +HETATM 3658 H1 HOH A 991 37.124 17.022 32.693 1.00 0.00 H +HETATM 3659 H2 HOH A 991 37.315 17.541 34.102 1.00 0.00 H +HETATM 3660 O HOH A 992 37.372 33.660 30.950 1.00 0.00 O +HETATM 3661 H1 HOH A 992 36.657 33.303 31.477 1.00 0.00 H +HETATM 3662 H2 HOH A 992 37.406 33.095 30.178 1.00 0.00 H +HETATM 3663 O HOH A 993 46.854 16.879 28.534 1.00 0.00 O +HETATM 3664 H1 HOH A 993 46.308 17.618 28.267 1.00 0.00 H +HETATM 3665 H2 HOH A 993 46.538 16.651 29.408 1.00 0.00 H +HETATM 3666 O HOH A 994 37.594 32.215 28.653 1.00 0.00 O +HETATM 3667 H1 HOH A 994 36.765 32.011 28.221 1.00 0.00 H +HETATM 3668 H2 HOH A 994 38.208 32.367 27.934 1.00 0.00 H +HETATM 3669 O HOH A 995 41.119 35.056 26.499 1.00 0.00 O +HETATM 3670 H1 HOH A 995 41.315 35.988 26.399 1.00 0.00 H +HETATM 3671 H2 HOH A 995 41.963 34.620 26.379 1.00 0.00 H +HETATM 3672 O HOH A 996 43.544 33.932 26.564 1.00 0.00 O +HETATM 3673 H1 HOH A 996 43.738 33.485 25.740 1.00 0.00 H +HETATM 3674 H2 HOH A 996 43.707 33.273 27.238 1.00 0.00 H +HETATM 3675 O HOH A 997 44.857 18.524 27.521 1.00 0.00 O +HETATM 3676 H1 HOH A 997 44.129 19.140 27.428 1.00 0.00 H +HETATM 3677 H2 HOH A 997 44.438 17.665 27.578 1.00 0.00 H +HETATM 3678 O HOH A 998 35.835 34.282 22.774 1.00 0.00 O +HETATM 3679 H1 HOH A 998 35.564 33.442 23.146 1.00 0.00 H +HETATM 3680 H2 HOH A 998 35.419 34.937 23.334 1.00 0.00 H +HETATM 3681 O HOH A 999 35.331 18.849 21.333 1.00 0.00 O +HETATM 3682 H1 HOH A 999 34.915 19.693 21.155 1.00 0.00 H +HETATM 3683 H2 HOH A 999 34.669 18.201 21.091 1.00 0.00 H +HETATM 3684 O HOH A1000 42.281 22.070 23.400 1.00 0.00 O +HETATM 3685 H1 HOH A1000 42.413 21.647 22.552 1.00 0.00 H +HETATM 3686 H2 HOH A1000 41.925 21.379 23.959 1.00 0.00 H +HETATM 3687 O HOH A1001 46.573 19.103 24.225 1.00 0.00 O +HETATM 3688 H1 HOH A1001 46.610 19.675 24.992 1.00 0.00 H +HETATM 3689 H2 HOH A1001 46.457 19.700 23.486 1.00 0.00 H +HETATM 3690 O HOH A1002 36.425 33.133 20.368 1.00 0.00 O +HETATM 3691 H1 HOH A1002 35.919 33.544 19.667 1.00 0.00 H +HETATM 3692 H2 HOH A1002 36.232 33.659 21.144 1.00 0.00 H +HETATM 3693 O HOH A1003 38.035 20.072 19.444 1.00 0.00 O +HETATM 3694 H1 HOH A1003 37.621 20.309 20.274 1.00 0.00 H +HETATM 3695 H2 HOH A1003 38.785 20.662 19.373 1.00 0.00 H +HETATM 3696 O HOH A1004 39.497 19.425 22.174 1.00 0.00 O +HETATM 3697 H1 HOH A1004 38.915 18.786 22.584 1.00 0.00 H +HETATM 3698 H2 HOH A1004 38.954 20.205 22.058 1.00 0.00 H +HETATM 3699 O HOH A1005 41.384 35.664 34.964 1.00 0.00 O +HETATM 3700 H1 HOH A1005 42.217 35.833 34.524 1.00 0.00 H +HETATM 3701 H2 HOH A1005 41.307 36.366 35.610 1.00 0.00 H +HETATM 3702 O HOH A1006 40.085 19.661 34.651 1.00 0.00 O +HETATM 3703 H1 HOH A1006 39.792 19.964 33.792 1.00 0.00 H +HETATM 3704 H2 HOH A1006 40.505 18.818 34.478 1.00 0.00 H +HETATM 3705 O HOH A1007 40.076 35.238 19.152 1.00 0.00 O +HETATM 3706 H1 HOH A1007 40.498 34.408 18.928 1.00 0.00 H +HETATM 3707 H2 HOH A1007 40.258 35.355 20.085 1.00 0.00 H +HETATM 3708 O HOH A1008 38.088 31.422 19.019 1.00 0.00 O +HETATM 3709 H1 HOH A1008 37.644 32.011 19.630 1.00 0.00 H +HETATM 3710 H2 HOH A1008 38.466 30.741 19.575 1.00 0.00 H +HETATM 3711 O HOH A1009 48.382 19.433 35.921 1.00 0.00 O +HETATM 3712 H1 HOH A1009 47.808 19.246 36.664 1.00 0.00 H +HETATM 3713 H2 HOH A1009 49.124 18.839 36.037 1.00 0.00 H +HETATM 3714 O HOH A1010 44.669 26.461 5.845 1.00 0.00 O +HETATM 3715 H1 HOH A1010 44.934 25.571 5.610 1.00 0.00 H +HETATM 3716 H2 HOH A1010 44.520 26.896 5.005 1.00 0.00 H +HETATM 3717 O HOH A1011 42.562 28.241 6.611 1.00 0.00 O +HETATM 3718 H1 HOH A1011 42.298 28.065 7.514 1.00 0.00 H +HETATM 3719 H2 HOH A1011 43.188 27.548 6.405 1.00 0.00 H +HETATM 3720 O HOH A1012 37.926 28.420 8.315 1.00 0.00 O +HETATM 3721 H1 HOH A1012 37.337 27.760 8.679 1.00 0.00 H +HETATM 3722 H2 HOH A1012 38.207 28.934 9.071 1.00 0.00 H +HETATM 3723 O HOH A1013 37.217 33.167 7.715 1.00 0.00 O +HETATM 3724 H1 HOH A1013 38.109 32.862 7.882 1.00 0.00 H +HETATM 3725 H2 HOH A1013 37.126 33.949 8.259 1.00 0.00 H +HETATM 3726 O HOH A1014 34.159 25.326 7.647 1.00 0.00 O +HETATM 3727 H1 HOH A1014 34.841 24.658 7.717 1.00 0.00 H +HETATM 3728 H2 HOH A1014 34.241 25.658 6.753 1.00 0.00 H +HETATM 3729 O HOH A1015 44.777 35.549 5.540 1.00 0.00 O +HETATM 3730 H1 HOH A1015 43.995 35.708 5.012 1.00 0.00 H +HETATM 3731 H2 HOH A1015 44.443 35.199 6.365 1.00 0.00 H +HETATM 3732 O HOH A1016 42.479 32.020 7.633 1.00 0.00 O +HETATM 3733 H1 HOH A1016 42.481 31.579 6.783 1.00 0.00 H +HETATM 3734 H2 HOH A1016 43.253 31.680 8.080 1.00 0.00 H +HETATM 3735 O HOH A1017 35.622 21.674 10.224 1.00 0.00 O +HETATM 3736 H1 HOH A1017 35.472 21.099 10.975 1.00 0.00 H +HETATM 3737 H2 HOH A1017 34.863 22.258 10.213 1.00 0.00 H +HETATM 3738 O HOH A1018 45.185 23.315 7.497 1.00 0.00 O +HETATM 3739 H1 HOH A1018 45.485 22.440 7.742 1.00 0.00 H +HETATM 3740 H2 HOH A1018 45.521 23.444 6.610 1.00 0.00 H +HETATM 3741 O HOH A1019 38.180 20.348 3.236 1.00 0.00 O +HETATM 3742 H1 HOH A1019 38.141 20.248 2.285 1.00 0.00 H +HETATM 3743 H2 HOH A1019 38.793 21.070 3.376 1.00 0.00 H +HETATM 3744 O HOH A1020 36.308 23.627 8.351 1.00 0.00 O +HETATM 3745 H1 HOH A1020 37.082 24.108 8.643 1.00 0.00 H +HETATM 3746 H2 HOH A1020 36.197 22.934 9.002 1.00 0.00 H +HETATM 3747 O HOH A1021 40.763 25.624 7.643 1.00 0.00 O +HETATM 3748 H1 HOH A1021 41.224 26.243 8.209 1.00 0.00 H +HETATM 3749 H2 HOH A1021 41.383 24.905 7.519 1.00 0.00 H +HETATM 3750 O HOH A1022 39.795 19.131 11.664 1.00 0.00 O +HETATM 3751 H1 HOH A1022 39.059 19.401 11.114 1.00 0.00 H +HETATM 3752 H2 HOH A1022 39.538 18.274 12.003 1.00 0.00 H +HETATM 3753 O HOH A1023 44.917 30.413 4.573 1.00 0.00 O +HETATM 3754 H1 HOH A1023 43.995 30.570 4.775 1.00 0.00 H +HETATM 3755 H2 HOH A1023 45.342 31.259 4.720 1.00 0.00 H +HETATM 3756 O HOH A1024 38.989 30.255 10.154 1.00 0.00 O +HETATM 3757 H1 HOH A1024 38.726 30.919 10.791 1.00 0.00 H +HETATM 3758 H2 HOH A1024 39.278 30.756 9.391 1.00 0.00 H +HETATM 3759 O HOH A1025 37.800 20.031 10.080 1.00 0.00 O +HETATM 3760 H1 HOH A1025 38.243 20.256 9.261 1.00 0.00 H +HETATM 3761 H2 HOH A1025 37.151 20.724 10.199 1.00 0.00 H +HETATM 3762 O HOH A1026 38.591 32.646 11.504 1.00 0.00 O +HETATM 3763 H1 HOH A1026 39.199 33.286 11.134 1.00 0.00 H +HETATM 3764 H2 HOH A1026 37.724 32.974 11.265 1.00 0.00 H +HETATM 3765 O HOH A1027 41.984 19.872 5.932 1.00 0.00 O +HETATM 3766 H1 HOH A1027 42.731 19.298 5.759 1.00 0.00 H +HETATM 3767 H2 HOH A1027 41.251 19.454 5.480 1.00 0.00 H +HETATM 3768 O HOH A1028 46.657 33.602 7.983 1.00 0.00 O +HETATM 3769 H1 HOH A1028 47.377 34.089 7.582 1.00 0.00 H +HETATM 3770 H2 HOH A1028 46.313 34.193 8.653 1.00 0.00 H +HETATM 3771 O HOH A1029 46.531 29.517 9.050 1.00 0.00 O +HETATM 3772 H1 HOH A1029 46.397 29.256 8.138 1.00 0.00 H +HETATM 3773 H2 HOH A1029 47.482 29.539 9.155 1.00 0.00 H +HETATM 3774 O HOH A1030 44.361 27.909 3.552 1.00 0.00 O +HETATM 3775 H1 HOH A1030 43.412 27.929 3.428 1.00 0.00 H +HETATM 3776 H2 HOH A1030 44.597 28.815 3.749 1.00 0.00 H +HETATM 3777 O HOH A1031 39.973 26.554 5.176 1.00 0.00 O +HETATM 3778 H1 HOH A1031 39.454 25.815 4.862 1.00 0.00 H +HETATM 3779 H2 HOH A1031 40.280 26.282 6.041 1.00 0.00 H +HETATM 3780 O HOH A1032 39.794 32.286 8.418 1.00 0.00 O +HETATM 3781 H1 HOH A1032 40.602 32.096 7.941 1.00 0.00 H +HETATM 3782 H2 HOH A1032 40.065 32.869 9.127 1.00 0.00 H +HETATM 3783 O HOH A1033 38.638 24.730 9.166 1.00 0.00 O +HETATM 3784 H1 HOH A1033 39.259 25.039 8.507 1.00 0.00 H +HETATM 3785 H2 HOH A1033 39.079 24.884 10.002 1.00 0.00 H +HETATM 3786 O HOH A1034 39.733 31.604 13.736 1.00 0.00 O +HETATM 3787 H1 HOH A1034 38.990 31.356 14.285 1.00 0.00 H +HETATM 3788 H2 HOH A1034 39.336 31.995 12.957 1.00 0.00 H +HETATM 3789 O HOH A1035 38.191 27.297 12.988 1.00 0.00 O +HETATM 3790 H1 HOH A1035 37.602 28.050 12.939 1.00 0.00 H +HETATM 3791 H2 HOH A1035 38.762 27.389 12.225 1.00 0.00 H +HETATM 3792 O HOH A1036 45.788 32.877 5.402 1.00 0.00 O +HETATM 3793 H1 HOH A1036 45.523 33.769 5.175 1.00 0.00 H +HETATM 3794 H2 HOH A1036 46.175 32.957 6.273 1.00 0.00 H +HETATM 3795 O HOH A1037 41.758 32.878 15.211 1.00 0.00 O +HETATM 3796 H1 HOH A1037 42.170 33.589 14.720 1.00 0.00 H +HETATM 3797 H2 HOH A1037 41.068 32.554 14.632 1.00 0.00 H +HETATM 3798 O HOH A1038 35.742 24.416 3.737 1.00 0.00 O +HETATM 3799 H1 HOH A1038 35.415 24.430 2.838 1.00 0.00 H +HETATM 3800 H2 HOH A1038 35.150 23.822 4.198 1.00 0.00 H +HETATM 3801 O HOH A1039 34.705 29.228 9.415 1.00 0.00 O +HETATM 3802 H1 HOH A1039 35.077 29.801 8.745 1.00 0.00 H +HETATM 3803 H2 HOH A1039 35.201 28.412 9.333 1.00 0.00 H +HETATM 3804 O HOH A1040 36.237 29.999 5.215 1.00 0.00 O +HETATM 3805 H1 HOH A1040 36.495 30.614 4.528 1.00 0.00 H +HETATM 3806 H2 HOH A1040 37.027 29.484 5.384 1.00 0.00 H +HETATM 3807 O HOH A1041 45.060 34.154 12.329 1.00 0.00 O +HETATM 3808 H1 HOH A1041 45.755 33.738 12.839 1.00 0.00 H +HETATM 3809 H2 HOH A1041 44.433 34.460 12.984 1.00 0.00 H +HETATM 3810 O HOH A1042 40.525 33.852 5.528 1.00 0.00 O +HETATM 3811 H1 HOH A1042 40.381 32.930 5.319 1.00 0.00 H +HETATM 3812 H2 HOH A1042 39.738 34.296 5.211 1.00 0.00 H +HETATM 3813 O HOH A1043 48.418 35.292 6.763 1.00 0.00 O +HETATM 3814 H1 HOH A1043 49.324 35.406 6.477 1.00 0.00 H +HETATM 3815 H2 HOH A1043 47.963 36.067 6.434 1.00 0.00 H +HETATM 3816 O HOH A1044 35.002 30.810 11.525 1.00 0.00 O +HETATM 3817 H1 HOH A1044 34.820 30.229 10.786 1.00 0.00 H +HETATM 3818 H2 HOH A1044 35.578 30.300 12.094 1.00 0.00 H +HETATM 3819 O HOH A1045 39.049 20.556 7.760 1.00 0.00 O +HETATM 3820 H1 HOH A1045 38.692 21.222 7.173 1.00 0.00 H +HETATM 3821 H2 HOH A1045 39.940 20.853 7.946 1.00 0.00 H +HETATM 3822 O HOH A1046 43.582 22.199 11.990 1.00 0.00 O +HETATM 3823 H1 HOH A1046 43.251 22.154 12.887 1.00 0.00 H +HETATM 3824 H2 HOH A1046 43.131 21.489 11.532 1.00 0.00 H +HETATM 3825 O HOH A1047 45.466 25.855 15.962 1.00 0.00 O +HETATM 3826 H1 HOH A1047 45.435 24.944 16.253 1.00 0.00 H +HETATM 3827 H2 HOH A1047 45.889 26.322 16.683 1.00 0.00 H +HETATM 3828 O HOH A1048 41.642 21.216 8.265 1.00 0.00 O +HETATM 3829 H1 HOH A1048 41.902 22.112 8.052 1.00 0.00 H +HETATM 3830 H2 HOH A1048 41.858 20.711 7.481 1.00 0.00 H +HETATM 3831 O HOH A1049 38.420 24.395 4.501 1.00 0.00 O +HETATM 3832 H1 HOH A1049 38.288 23.752 5.198 1.00 0.00 H +HETATM 3833 H2 HOH A1049 37.547 24.530 4.132 1.00 0.00 H +HETATM 3834 O HOH A1050 46.120 25.901 3.000 1.00 0.00 O +HETATM 3835 H1 HOH A1050 45.470 26.600 3.069 1.00 0.00 H +HETATM 3836 H2 HOH A1050 46.868 26.311 2.566 1.00 0.00 H +HETATM 3837 O HOH A1051 41.933 25.758 14.915 1.00 0.00 O +HETATM 3838 H1 HOH A1051 41.451 25.054 14.480 1.00 0.00 H +HETATM 3839 H2 HOH A1051 42.735 25.852 14.401 1.00 0.00 H +HETATM 3840 O HOH A1052 45.599 23.990 4.856 1.00 0.00 O +HETATM 3841 H1 HOH A1052 45.869 24.583 4.155 1.00 0.00 H +HETATM 3842 H2 HOH A1052 45.448 23.153 4.417 1.00 0.00 H +HETATM 3843 O HOH A1053 37.243 21.814 13.152 1.00 0.00 O +HETATM 3844 H1 HOH A1053 36.660 22.548 13.345 1.00 0.00 H +HETATM 3845 H2 HOH A1053 36.656 21.105 12.890 1.00 0.00 H +HETATM 3846 O HOH A1054 42.532 22.745 17.115 1.00 0.00 O +HETATM 3847 H1 HOH A1054 42.285 23.184 17.928 1.00 0.00 H +HETATM 3848 H2 HOH A1054 43.422 23.051 16.938 1.00 0.00 H +HETATM 3849 O HOH A1055 34.189 19.566 6.942 1.00 0.00 O +HETATM 3850 H1 HOH A1055 34.025 20.430 7.321 1.00 0.00 H +HETATM 3851 H2 HOH A1055 34.811 19.155 7.541 1.00 0.00 H +HETATM 3852 O HOH A1056 45.113 25.873 8.535 1.00 0.00 O +HETATM 3853 H1 HOH A1056 44.974 26.230 7.658 1.00 0.00 H +HETATM 3854 H2 HOH A1056 45.169 24.927 8.402 1.00 0.00 H +HETATM 3855 O HOH A1057 42.500 23.589 7.144 1.00 0.00 O +HETATM 3856 H1 HOH A1057 42.462 23.306 6.231 1.00 0.00 H +HETATM 3857 H2 HOH A1057 43.434 23.595 7.354 1.00 0.00 H +HETATM 3858 O HOH A1058 37.667 22.462 6.286 1.00 0.00 O +HETATM 3859 H1 HOH A1058 37.154 22.900 6.965 1.00 0.00 H +HETATM 3860 H2 HOH A1058 37.035 21.910 5.827 1.00 0.00 H +HETATM 3861 O HOH A1059 45.727 20.701 8.611 1.00 0.00 O +HETATM 3862 H1 HOH A1059 45.948 21.333 9.295 1.00 0.00 H +HETATM 3863 H2 HOH A1059 45.368 19.951 9.085 1.00 0.00 H +HETATM 3864 O HOH A1060 36.475 29.364 13.234 1.00 0.00 O +HETATM 3865 H1 HOH A1060 35.792 28.871 13.687 1.00 0.00 H +HETATM 3866 H2 HOH A1060 36.798 29.983 13.889 1.00 0.00 H +HETATM 3867 O HOH A1061 42.035 27.520 9.204 1.00 0.00 O +HETATM 3868 H1 HOH A1061 42.908 27.617 9.585 1.00 0.00 H +HETATM 3869 H2 HOH A1061 41.437 27.773 9.907 1.00 0.00 H +HETATM 3870 O HOH A1062 35.993 20.775 4.927 1.00 0.00 O +HETATM 3871 H1 HOH A1062 35.635 19.972 5.308 1.00 0.00 H +HETATM 3872 H2 HOH A1062 36.673 20.472 4.325 1.00 0.00 H +HETATM 3873 O HOH A1063 40.308 25.481 11.282 1.00 0.00 O +HETATM 3874 H1 HOH A1063 40.340 26.437 11.259 1.00 0.00 H +HETATM 3875 H2 HOH A1063 41.227 25.211 11.279 1.00 0.00 H +HETATM 3876 O HOH A1064 44.274 28.872 12.777 1.00 0.00 O +HETATM 3877 H1 HOH A1064 44.392 28.613 11.864 1.00 0.00 H +HETATM 3878 H2 HOH A1064 43.383 29.221 12.815 1.00 0.00 H +HETATM 3879 O HOH A1065 38.695 28.897 5.786 1.00 0.00 O +HETATM 3880 H1 HOH A1065 39.156 28.105 5.511 1.00 0.00 H +HETATM 3881 H2 HOH A1065 38.468 28.736 6.702 1.00 0.00 H +HETATM 3882 O HOH A1066 34.964 25.359 11.420 1.00 0.00 O +HETATM 3883 H1 HOH A1066 34.303 25.897 11.857 1.00 0.00 H +HETATM 3884 H2 HOH A1066 35.326 24.812 12.117 1.00 0.00 H +HETATM 3885 O HOH A1067 39.840 27.537 15.138 1.00 0.00 O +HETATM 3886 H1 HOH A1067 39.297 27.408 14.360 1.00 0.00 H +HETATM 3887 H2 HOH A1067 40.535 26.884 15.057 1.00 0.00 H +HETATM 3888 O HOH A1068 45.846 30.057 14.754 1.00 0.00 O +HETATM 3889 H1 HOH A1068 45.374 29.641 14.033 1.00 0.00 H +HETATM 3890 H2 HOH A1068 45.163 30.485 15.272 1.00 0.00 H +HETATM 3891 O HOH A1069 46.076 28.816 6.522 1.00 0.00 O +HETATM 3892 H1 HOH A1069 45.710 27.962 6.292 1.00 0.00 H +HETATM 3893 H2 HOH A1069 45.759 29.406 5.838 1.00 0.00 H +HETATM 3894 O HOH A1070 42.315 30.612 5.322 1.00 0.00 O +HETATM 3895 H1 HOH A1070 42.296 29.723 5.676 1.00 0.00 H +HETATM 3896 H2 HOH A1070 41.421 30.767 5.015 1.00 0.00 H +HETATM 3897 O HOH A1071 41.650 27.930 3.447 1.00 0.00 O +HETATM 3898 H1 HOH A1071 40.961 28.416 2.995 1.00 0.00 H +HETATM 3899 H2 HOH A1071 41.186 27.412 4.104 1.00 0.00 H +HETATM 3900 O HOH A1072 43.170 33.025 10.669 1.00 0.00 O +HETATM 3901 H1 HOH A1072 43.809 33.367 11.294 1.00 0.00 H +HETATM 3902 H2 HOH A1072 43.680 32.454 10.094 1.00 0.00 H +HETATM 3903 O HOH A1073 38.720 16.420 5.354 1.00 0.00 O +HETATM 3904 H1 HOH A1073 38.688 16.803 6.231 1.00 0.00 H +HETATM 3905 H2 HOH A1073 37.809 16.208 5.151 1.00 0.00 H +HETATM 3906 O HOH A1074 44.886 31.702 8.941 1.00 0.00 O +HETATM 3907 H1 HOH A1074 45.376 30.892 9.080 1.00 0.00 H +HETATM 3908 H2 HOH A1074 45.528 32.312 8.576 1.00 0.00 H +HETATM 3909 O HOH A1075 50.749 29.842 15.024 1.00 0.00 O +HETATM 3910 H1 HOH A1075 49.931 29.512 15.396 1.00 0.00 H +HETATM 3911 H2 HOH A1075 50.490 30.240 14.192 1.00 0.00 H +HETATM 3912 O HOH A1076 34.240 20.752 14.824 1.00 0.00 O +HETATM 3913 H1 HOH A1076 33.413 20.313 15.023 1.00 0.00 H +HETATM 3914 H2 HOH A1076 34.347 21.391 15.529 1.00 0.00 H +HETATM 3915 O HOH A1077 34.317 33.428 15.027 1.00 0.00 O +HETATM 3916 H1 HOH A1077 33.850 32.937 14.351 1.00 0.00 H +HETATM 3917 H2 HOH A1077 34.058 33.012 15.849 1.00 0.00 H +HETATM 3918 O HOH A1078 43.647 31.126 16.140 1.00 0.00 O +HETATM 3919 H1 HOH A1078 43.037 30.388 16.148 1.00 0.00 H +HETATM 3920 H2 HOH A1078 43.133 31.858 15.799 1.00 0.00 H +HETATM 3921 O HOH A1079 45.942 22.517 10.622 1.00 0.00 O +HETATM 3922 H1 HOH A1079 45.165 22.384 11.164 1.00 0.00 H +HETATM 3923 H2 HOH A1079 46.089 23.462 10.641 1.00 0.00 H +HETATM 3924 O HOH A1080 39.988 22.324 3.528 1.00 0.00 O +HETATM 3925 H1 HOH A1080 39.582 23.161 3.754 1.00 0.00 H +HETATM 3926 H2 HOH A1080 40.887 22.401 3.846 1.00 0.00 H +HETATM 3927 O HOH A1081 42.891 24.852 11.647 1.00 0.00 O +HETATM 3928 H1 HOH A1081 43.480 25.326 12.234 1.00 0.00 H +HETATM 3929 H2 HOH A1081 43.207 23.949 11.669 1.00 0.00 H +HETATM 3930 O HOH A1082 45.100 21.452 3.926 1.00 0.00 O +HETATM 3931 H1 HOH A1082 45.162 20.881 3.161 1.00 0.00 H +HETATM 3932 H2 HOH A1082 45.551 20.972 4.621 1.00 0.00 H +HETATM 3933 O HOH A1083 42.189 35.985 4.715 1.00 0.00 O +HETATM 3934 H1 HOH A1083 41.562 36.346 4.088 1.00 0.00 H +HETATM 3935 H2 HOH A1083 41.795 35.159 4.999 1.00 0.00 H +HETATM 3936 O HOH A1084 38.727 36.764 7.383 1.00 0.00 O +HETATM 3937 H1 HOH A1084 39.564 36.367 7.626 1.00 0.00 H +HETATM 3938 H2 HOH A1084 38.937 37.684 7.221 1.00 0.00 H +HETATM 3939 O HOH A1085 37.290 31.976 3.559 1.00 0.00 O +HETATM 3940 H1 HOH A1085 37.046 32.201 2.662 1.00 0.00 H +HETATM 3941 H2 HOH A1085 36.920 32.681 4.092 1.00 0.00 H +HETATM 3942 O HOH A1086 37.207 33.088 16.951 1.00 0.00 O +HETATM 3943 H1 HOH A1086 37.691 32.602 17.618 1.00 0.00 H +HETATM 3944 H2 HOH A1086 36.407 33.371 17.393 1.00 0.00 H +HETATM 3945 O HOH A1087 48.204 29.050 15.724 1.00 0.00 O +HETATM 3946 H1 HOH A1087 47.443 29.481 15.335 1.00 0.00 H +HETATM 3947 H2 HOH A1087 47.834 28.368 16.283 1.00 0.00 H +HETATM 3948 O HOH A1088 34.650 27.723 14.428 1.00 0.00 O +HETATM 3949 H1 HOH A1088 35.254 27.088 14.814 1.00 0.00 H +HETATM 3950 H2 HOH A1088 34.050 27.945 15.139 1.00 0.00 H +HETATM 3951 O HOH A1089 41.651 29.673 13.308 1.00 0.00 O +HETATM 3952 H1 HOH A1089 41.044 30.410 13.377 1.00 0.00 H +HETATM 3953 H2 HOH A1089 41.839 29.432 14.216 1.00 0.00 H +HETATM 3954 O HOH A1090 36.696 25.916 14.846 1.00 0.00 O +HETATM 3955 H1 HOH A1090 37.339 25.456 15.386 1.00 0.00 H +HETATM 3956 H2 HOH A1090 37.217 26.347 14.168 1.00 0.00 H +HETATM 3957 O HOH A1091 40.127 24.095 13.657 1.00 0.00 O +HETATM 3958 H1 HOH A1091 40.005 23.173 13.429 1.00 0.00 H +HETATM 3959 H2 HOH A1091 40.054 24.559 12.824 1.00 0.00 H +HETATM 3960 O HOH A1092 39.861 21.317 13.337 1.00 0.00 O +HETATM 3961 H1 HOH A1092 39.970 20.603 12.708 1.00 0.00 H +HETATM 3962 H2 HOH A1092 38.928 21.529 13.299 1.00 0.00 H +HETATM 3963 O HOH A1093 42.196 20.158 10.722 1.00 0.00 O +HETATM 3964 H1 HOH A1093 41.938 20.537 9.882 1.00 0.00 H +HETATM 3965 H2 HOH A1093 41.400 19.739 11.050 1.00 0.00 H +HETATM 3966 O HOH A1094 40.377 28.236 11.325 1.00 0.00 O +HETATM 3967 H1 HOH A1094 40.868 28.678 12.018 1.00 0.00 H +HETATM 3968 H2 HOH A1094 39.897 28.939 10.886 1.00 0.00 H +HETATM 3969 O HOH A1095 44.292 26.206 13.564 1.00 0.00 O +HETATM 3970 H1 HOH A1095 44.804 26.075 14.361 1.00 0.00 H +HETATM 3971 H2 HOH A1095 44.422 27.128 13.344 1.00 0.00 H +HETATM 3972 O HOH A1096 44.584 27.958 10.199 1.00 0.00 O +HETATM 3973 H1 HOH A1096 44.792 27.125 9.776 1.00 0.00 H +HETATM 3974 H2 HOH A1096 45.247 28.565 9.869 1.00 0.00 H +HETATM 3975 O HOH A1097 40.871 35.568 12.698 1.00 0.00 O +HETATM 3976 H1 HOH A1097 40.327 36.271 12.344 1.00 0.00 H +HETATM 3977 H2 HOH A1097 40.891 34.908 12.006 1.00 0.00 H +HETATM 3978 O HOH A1098 42.388 21.899 14.449 1.00 0.00 O +HETATM 3979 H1 HOH A1098 42.306 22.283 15.322 1.00 0.00 H +HETATM 3980 H2 HOH A1098 41.486 21.787 14.150 1.00 0.00 H +HETATM 3981 O HOH A1099 45.246 23.219 16.751 1.00 0.00 O +HETATM 3982 H1 HOH A1099 45.733 22.497 16.354 1.00 0.00 H +HETATM 3983 H2 HOH A1099 45.354 23.091 17.694 1.00 0.00 H +HETATM 3984 O HOH A1100 43.171 34.994 14.066 1.00 0.00 O +HETATM 3985 H1 HOH A1100 43.549 35.709 14.578 1.00 0.00 H +HETATM 3986 H2 HOH A1100 42.418 35.388 13.625 1.00 0.00 H +HETATM 3987 O HOH A1101 35.455 31.082 7.583 1.00 0.00 O +HETATM 3988 H1 HOH A1101 35.731 30.682 6.759 1.00 0.00 H +HETATM 3989 H2 HOH A1101 36.082 31.791 7.727 1.00 0.00 H +HETATM 3990 O HOH A1102 39.658 31.252 4.801 1.00 0.00 O +HETATM 3991 H1 HOH A1102 39.360 30.447 5.225 1.00 0.00 H +HETATM 3992 H2 HOH A1102 38.916 31.528 4.264 1.00 0.00 H +HETATM 3993 O HOH A1103 34.262 34.444 9.089 1.00 0.00 O +HETATM 3994 H1 HOH A1103 33.572 34.995 9.458 1.00 0.00 H +HETATM 3995 H2 HOH A1103 34.963 35.056 8.866 1.00 0.00 H +HETATM 3996 O HOH A1104 34.347 26.344 5.130 1.00 0.00 O +HETATM 3997 H1 HOH A1104 33.612 26.242 4.527 1.00 0.00 H +HETATM 3998 H2 HOH A1104 35.069 25.878 4.709 1.00 0.00 H +HETATM 3999 O HOH A1105 35.881 26.812 9.277 1.00 0.00 O +HETATM 4000 H1 HOH A1105 35.794 26.305 10.084 1.00 0.00 H +HETATM 4001 H2 HOH A1105 35.326 26.353 8.646 1.00 0.00 H +HETATM 4002 O HOH A1106 35.401 23.853 13.648 1.00 0.00 O +HETATM 4003 H1 HOH A1106 34.513 23.811 14.004 1.00 0.00 H +HETATM 4004 H2 HOH A1106 35.843 24.509 14.187 1.00 0.00 H +HETATM 4005 O HOH A1107 36.061 18.383 8.622 1.00 0.00 O +HETATM 4006 H1 HOH A1107 36.764 17.945 8.142 1.00 0.00 H +HETATM 4007 H2 HOH A1107 36.512 18.888 9.299 1.00 0.00 H +HETATM 4008 O HOH A1108 35.150 20.095 12.370 1.00 0.00 O +HETATM 4009 H1 HOH A1108 34.826 20.331 13.239 1.00 0.00 H +HETATM 4010 H2 HOH A1108 34.734 19.255 12.179 1.00 0.00 H +HETATM 4011 O HOH A1109 37.389 31.042 15.155 1.00 0.00 O +HETATM 4012 H1 HOH A1109 37.166 30.430 15.856 1.00 0.00 H +HETATM 4013 H2 HOH A1109 37.277 31.908 15.549 1.00 0.00 H +HETATM 4014 O HOH A1110 40.709 34.057 10.350 1.00 0.00 O +HETATM 4015 H1 HOH A1110 40.813 34.645 9.602 1.00 0.00 H +HETATM 4016 H2 HOH A1110 41.572 33.658 10.463 1.00 0.00 H +HETATM 4017 O HOH A1111 44.315 19.943 14.613 1.00 0.00 O +HETATM 4018 H1 HOH A1111 43.729 20.692 14.507 1.00 0.00 H +HETATM 4019 H2 HOH A1111 45.116 20.316 14.982 1.00 0.00 H +HETATM 4020 O HOH A1112 46.633 21.090 15.618 1.00 0.00 O +HETATM 4021 H1 HOH A1112 47.322 21.296 14.986 1.00 0.00 H +HETATM 4022 H2 HOH A1112 47.011 20.404 16.169 1.00 0.00 H +HETATM 4023 O HOH A1113 37.753 18.210 15.898 1.00 0.00 O +HETATM 4024 H1 HOH A1113 38.375 18.923 15.749 1.00 0.00 H +HETATM 4025 H2 HOH A1113 38.266 17.535 16.342 1.00 0.00 H +HETATM 4026 O HOH A1114 35.917 34.622 13.171 1.00 0.00 O +HETATM 4027 H1 HOH A1114 35.289 34.269 13.801 1.00 0.00 H +HETATM 4028 H2 HOH A1114 35.882 34.014 12.432 1.00 0.00 H +HETATM 4029 O HOH A1115 46.590 16.655 10.166 1.00 0.00 O +HETATM 4030 H1 HOH A1115 46.095 17.462 10.308 1.00 0.00 H +HETATM 4031 H2 HOH A1115 46.481 16.161 10.979 1.00 0.00 H +HETATM 4032 O HOH A1116 35.986 33.208 10.829 1.00 0.00 O +HETATM 4033 H1 HOH A1116 35.637 32.336 11.013 1.00 0.00 H +HETATM 4034 H2 HOH A1116 35.375 33.583 10.195 1.00 0.00 H +HETATM 4035 O HOH A1117 40.974 35.254 7.851 1.00 0.00 O +HETATM 4036 H1 HOH A1117 40.740 34.702 7.105 1.00 0.00 H +HETATM 4037 H2 HOH A1117 41.931 35.259 7.855 1.00 0.00 H +HETATM 4038 O HOH A1118 43.574 34.551 7.730 1.00 0.00 O +HETATM 4039 H1 HOH A1118 44.154 34.589 8.491 1.00 0.00 H +HETATM 4040 H2 HOH A1118 43.254 33.649 7.718 1.00 0.00 H +HETATM 4041 O HOH A1119 44.454 18.716 10.195 1.00 0.00 O +HETATM 4042 H1 HOH A1119 43.693 19.253 10.414 1.00 0.00 H +HETATM 4043 H2 HOH A1119 44.121 18.074 9.567 1.00 0.00 H +HETATM 4044 O HOH A1120 36.185 33.817 5.216 1.00 0.00 O +HETATM 4045 H1 HOH A1120 36.368 33.552 6.117 1.00 0.00 H +HETATM 4046 H2 HOH A1120 35.241 33.974 5.199 1.00 0.00 H +HETATM 4047 O HOH A1121 42.527 22.252 4.724 1.00 0.00 O +HETATM 4048 H1 HOH A1121 42.303 21.413 5.125 1.00 0.00 H +HETATM 4049 H2 HOH A1121 43.387 22.107 4.328 1.00 0.00 H +HETATM 4050 O HOH A1122 46.126 19.948 6.001 1.00 0.00 O +HETATM 4051 H1 HOH A1122 46.006 20.205 6.915 1.00 0.00 H +HETATM 4052 H2 HOH A1122 45.379 19.379 5.812 1.00 0.00 H +HETATM 4053 O HOH A1123 39.999 18.659 4.457 1.00 0.00 O +HETATM 4054 H1 HOH A1123 39.524 17.877 4.739 1.00 0.00 H +HETATM 4055 H2 HOH A1123 39.328 19.220 4.069 1.00 0.00 H +HETATM 4056 O HOH A1124 43.612 35.161 17.617 1.00 0.00 O +HETATM 4057 H1 HOH A1124 42.938 35.840 17.646 1.00 0.00 H +HETATM 4058 H2 HOH A1124 44.235 35.470 16.959 1.00 0.00 H +HETATM 4059 O HOH A1125 39.825 19.971 15.710 1.00 0.00 O +HETATM 4060 H1 HOH A1125 39.858 20.401 14.856 1.00 0.00 H +HETATM 4061 H2 HOH A1125 40.636 19.464 15.755 1.00 0.00 H +HETATM 4062 O HOH A1126 47.772 19.106 17.051 1.00 0.00 O +HETATM 4063 H1 HOH A1126 47.515 18.996 17.967 1.00 0.00 H +HETATM 4064 H2 HOH A1126 48.229 18.294 16.831 1.00 0.00 H +HETATM 4065 O HOH A1127 45.466 8.822 61.012 1.00 0.00 O +HETATM 4066 H1 HOH A1127 45.692 7.892 61.031 1.00 0.00 H +HETATM 4067 H2 HOH A1127 45.192 8.985 60.110 1.00 0.00 H +HETATM 4068 O HOH A1128 45.094 10.722 62.957 1.00 0.00 O +HETATM 4069 H1 HOH A1128 44.558 10.242 63.589 1.00 0.00 H +HETATM 4070 H2 HOH A1128 45.212 10.110 62.230 1.00 0.00 H +HETATM 4071 O HOH A1129 37.778 11.914 63.204 1.00 0.00 O +HETATM 4072 H1 HOH A1129 37.320 11.090 63.038 1.00 0.00 H +HETATM 4073 H2 HOH A1129 37.687 12.053 64.147 1.00 0.00 H +HETATM 4074 O HOH A1130 36.774 14.578 63.228 1.00 0.00 O +HETATM 4075 H1 HOH A1130 37.364 13.825 63.223 1.00 0.00 H +HETATM 4076 H2 HOH A1130 37.348 15.333 63.098 1.00 0.00 H +HETATM 4077 O HOH A1131 37.509 4.462 58.331 1.00 0.00 O +HETATM 4078 H1 HOH A1131 36.630 4.828 58.430 1.00 0.00 H +HETATM 4079 H2 HOH A1131 37.609 4.332 57.388 1.00 0.00 H +HETATM 4080 O HOH A1132 33.989 6.955 62.172 1.00 0.00 O +HETATM 4081 H1 HOH A1132 34.743 6.776 62.733 1.00 0.00 H +HETATM 4082 H2 HOH A1132 34.359 7.397 61.407 1.00 0.00 H +HETATM 4083 O HOH A1133 43.497 16.918 62.873 1.00 0.00 O +HETATM 4084 H1 HOH A1133 42.876 16.817 62.151 1.00 0.00 H +HETATM 4085 H2 HOH A1133 44.194 17.467 62.514 1.00 0.00 H +HETATM 4086 O HOH A1134 43.936 13.137 63.596 1.00 0.00 O +HETATM 4087 H1 HOH A1134 44.284 12.262 63.423 1.00 0.00 H +HETATM 4088 H2 HOH A1134 44.609 13.563 64.126 1.00 0.00 H +HETATM 4089 O HOH A1135 45.094 5.427 62.801 1.00 0.00 O +HETATM 4090 H1 HOH A1135 45.739 4.960 63.333 1.00 0.00 H +HETATM 4091 H2 HOH A1135 45.572 5.676 62.010 1.00 0.00 H +HETATM 4092 O HOH A1136 39.966 3.221 58.454 1.00 0.00 O +HETATM 4093 H1 HOH A1136 39.968 2.734 59.278 1.00 0.00 H +HETATM 4094 H2 HOH A1136 39.136 3.699 58.461 1.00 0.00 H +HETATM 4095 O HOH A1137 36.318 6.557 63.588 1.00 0.00 O +HETATM 4096 H1 HOH A1137 36.264 5.917 64.297 1.00 0.00 H +HETATM 4097 H2 HOH A1137 37.198 6.443 63.228 1.00 0.00 H +HETATM 4098 O HOH A1138 41.983 8.955 62.372 1.00 0.00 O +HETATM 4099 H1 HOH A1138 42.573 9.201 63.085 1.00 0.00 H +HETATM 4100 H2 HOH A1138 42.244 8.063 62.142 1.00 0.00 H +HETATM 4101 O HOH A1139 47.426 12.242 60.617 1.00 0.00 O +HETATM 4102 H1 HOH A1139 47.602 12.432 59.696 1.00 0.00 H +HETATM 4103 H2 HOH A1139 46.596 12.683 60.798 1.00 0.00 H +HETATM 4104 O HOH A1140 39.992 11.122 65.575 1.00 0.00 O +HETATM 4105 H1 HOH A1140 39.134 11.469 65.819 1.00 0.00 H +HETATM 4106 H2 HOH A1140 40.464 11.876 65.223 1.00 0.00 H +HETATM 4107 O HOH A1141 40.999 5.132 63.930 1.00 0.00 O +HETATM 4108 H1 HOH A1141 41.334 5.680 64.640 1.00 0.00 H +HETATM 4109 H2 HOH A1141 41.068 4.238 64.266 1.00 0.00 H +HETATM 4110 O HOH A1142 37.515 12.366 65.865 1.00 0.00 O +HETATM 4111 H1 HOH A1142 37.931 13.224 65.955 1.00 0.00 H +HETATM 4112 H2 HOH A1142 36.601 12.517 66.107 1.00 0.00 H +HETATM 4113 O HOH A1143 34.892 10.827 55.729 1.00 0.00 O +HETATM 4114 H1 HOH A1143 34.731 11.250 54.885 1.00 0.00 H +HETATM 4115 H2 HOH A1143 34.856 11.541 56.366 1.00 0.00 H +HETATM 4116 O HOH A1144 47.666 16.370 63.756 1.00 0.00 O +HETATM 4117 H1 HOH A1144 48.617 16.390 63.862 1.00 0.00 H +HETATM 4118 H2 HOH A1144 47.345 17.053 64.345 1.00 0.00 H +HETATM 4119 O HOH A1145 47.402 12.044 63.463 1.00 0.00 O +HETATM 4120 H1 HOH A1145 47.757 12.168 62.583 1.00 0.00 H +HETATM 4121 H2 HOH A1145 46.601 11.537 63.329 1.00 0.00 H +HETATM 4122 O HOH A1146 44.938 9.259 58.358 1.00 0.00 O +HETATM 4123 H1 HOH A1146 44.080 9.657 58.211 1.00 0.00 H +HETATM 4124 H2 HOH A1146 45.541 9.789 57.837 1.00 0.00 H +HETATM 4125 O HOH A1147 44.728 6.459 55.612 1.00 0.00 O +HETATM 4126 H1 HOH A1147 43.949 6.388 56.163 1.00 0.00 H +HETATM 4127 H2 HOH A1147 44.612 5.784 54.943 1.00 0.00 H +HETATM 4128 O HOH A1148 40.555 10.028 60.323 1.00 0.00 O +HETATM 4129 H1 HOH A1148 39.999 9.254 60.227 1.00 0.00 H +HETATM 4130 H2 HOH A1148 41.204 9.776 60.980 1.00 0.00 H +HETATM 4131 O HOH A1149 41.245 13.238 64.289 1.00 0.00 O +HETATM 4132 H1 HOH A1149 40.922 13.010 63.417 1.00 0.00 H +HETATM 4133 H2 HOH A1149 42.191 13.326 64.178 1.00 0.00 H +HETATM 4134 O HOH A1150 39.610 9.081 63.753 1.00 0.00 O +HETATM 4135 H1 HOH A1150 39.739 9.747 64.429 1.00 0.00 H +HETATM 4136 H2 HOH A1150 40.425 9.089 63.251 1.00 0.00 H +HETATM 4137 O HOH A1151 49.513 10.703 55.974 1.00 0.00 O +HETATM 4138 H1 HOH A1151 50.306 10.170 56.014 1.00 0.00 H +HETATM 4139 H2 HOH A1151 49.731 11.411 55.367 1.00 0.00 H +HETATM 4140 O HOH A1152 45.129 13.714 61.157 1.00 0.00 O +HETATM 4141 H1 HOH A1152 45.502 14.592 61.233 1.00 0.00 H +HETATM 4142 H2 HOH A1152 44.610 13.604 61.954 1.00 0.00 H +HETATM 4143 O HOH A1153 37.229 8.078 58.327 1.00 0.00 O +HETATM 4144 H1 HOH A1153 37.203 8.900 57.837 1.00 0.00 H +HETATM 4145 H2 HOH A1153 37.564 7.437 57.700 1.00 0.00 H +HETATM 4146 O HOH A1154 34.506 10.512 64.203 1.00 0.00 O +HETATM 4147 H1 HOH A1154 34.259 10.629 63.286 1.00 0.00 H +HETATM 4148 H2 HOH A1154 35.366 10.092 64.168 1.00 0.00 H +HETATM 4149 O HOH A1155 36.032 12.048 59.981 1.00 0.00 O +HETATM 4150 H1 HOH A1155 35.683 12.224 59.108 1.00 0.00 H +HETATM 4151 H2 HOH A1155 36.962 11.872 59.837 1.00 0.00 H +HETATM 4152 O HOH A1156 45.844 15.890 58.474 1.00 0.00 O +HETATM 4153 H1 HOH A1156 46.085 15.964 59.397 1.00 0.00 H +HETATM 4154 H2 HOH A1156 46.072 14.991 58.237 1.00 0.00 H +HETATM 4155 O HOH A1157 39.487 16.648 59.509 1.00 0.00 O +HETATM 4156 H1 HOH A1157 39.510 15.713 59.714 1.00 0.00 H +HETATM 4157 H2 HOH A1157 38.556 16.854 59.435 1.00 0.00 H +HETATM 4158 O HOH A1158 46.375 16.155 61.274 1.00 0.00 O +HETATM 4159 H1 HOH A1158 46.909 16.118 62.068 1.00 0.00 H +HETATM 4160 H2 HOH A1158 45.969 17.021 61.298 1.00 0.00 H +HETATM 4161 O HOH A1159 34.709 12.599 66.071 1.00 0.00 O +HETATM 4162 H1 HOH A1159 34.543 11.835 65.518 1.00 0.00 H +HETATM 4163 H2 HOH A1159 33.880 12.751 66.525 1.00 0.00 H +HETATM 4164 O HOH A1160 39.154 7.716 60.284 1.00 0.00 O +HETATM 4165 H1 HOH A1160 38.882 7.207 61.048 1.00 0.00 H +HETATM 4166 H2 HOH A1160 38.392 7.704 59.705 1.00 0.00 H +HETATM 4167 O HOH A1161 45.997 6.748 58.100 1.00 0.00 O +HETATM 4168 H1 HOH A1161 45.610 7.618 58.198 1.00 0.00 H +HETATM 4169 H2 HOH A1161 45.756 6.477 57.214 1.00 0.00 H +HETATM 4170 O HOH A1162 46.560 6.282 60.683 1.00 0.00 O +HETATM 4171 H1 HOH A1162 46.348 6.304 59.750 1.00 0.00 H +HETATM 4172 H2 HOH A1162 47.513 6.204 60.711 1.00 0.00 H +HETATM 4173 O HOH A1163 35.441 4.026 54.602 1.00 0.00 O +HETATM 4174 H1 HOH A1163 34.892 3.308 54.919 1.00 0.00 H +HETATM 4175 H2 HOH A1163 35.022 4.308 53.789 1.00 0.00 H +HETATM 4176 O HOH A1164 48.240 9.350 64.138 1.00 0.00 O +HETATM 4177 H1 HOH A1164 48.315 9.275 63.187 1.00 0.00 H +HETATM 4178 H2 HOH A1164 48.143 10.288 64.298 1.00 0.00 H +HETATM 4179 O HOH A1165 42.602 6.300 61.996 1.00 0.00 O +HETATM 4180 H1 HOH A1165 42.014 5.817 62.576 1.00 0.00 H +HETATM 4181 H2 HOH A1165 43.472 5.957 62.197 1.00 0.00 H +HETATM 4182 O HOH A1166 38.927 6.578 62.868 1.00 0.00 O +HETATM 4183 H1 HOH A1166 39.610 5.970 63.152 1.00 0.00 H +HETATM 4184 H2 HOH A1166 39.196 7.424 63.229 1.00 0.00 H +HETATM 4185 O HOH A1167 42.441 6.243 57.020 1.00 0.00 O +HETATM 4186 H1 HOH A1167 42.228 6.530 57.908 1.00 0.00 H +HETATM 4187 H2 HOH A1167 41.838 6.730 56.459 1.00 0.00 H +HETATM 4188 O HOH A1168 41.041 7.362 54.915 1.00 0.00 O +HETATM 4189 H1 HOH A1168 40.629 6.634 54.449 1.00 0.00 H +HETATM 4190 H2 HOH A1168 41.650 7.739 54.279 1.00 0.00 H +HETATM 4191 O HOH A1169 43.506 9.330 64.607 1.00 0.00 O +HETATM 4192 H1 HOH A1169 43.995 8.529 64.794 1.00 0.00 H +HETATM 4193 H2 HOH A1169 42.934 9.444 65.367 1.00 0.00 H +HETATM 4194 O HOH A1170 42.092 6.683 65.822 1.00 0.00 O +HETATM 4195 H1 HOH A1170 41.868 7.541 66.182 1.00 0.00 H +HETATM 4196 H2 HOH A1170 43.043 6.710 65.713 1.00 0.00 H +HETATM 4197 O HOH A1171 38.646 11.585 58.780 1.00 0.00 O +HETATM 4198 H1 HOH A1171 38.236 11.043 58.106 1.00 0.00 H +HETATM 4199 H2 HOH A1171 39.289 11.009 59.193 1.00 0.00 H +HETATM 4200 O HOH A1172 40.150 12.287 61.969 1.00 0.00 O +HETATM 4201 H1 HOH A1172 40.312 11.504 61.444 1.00 0.00 H +HETATM 4202 H2 HOH A1172 39.302 12.126 62.384 1.00 0.00 H +HETATM 4203 O HOH A1173 45.829 13.183 57.507 1.00 0.00 O +HETATM 4204 H1 HOH A1173 45.449 13.620 56.746 1.00 0.00 H +HETATM 4205 H2 HOH A1173 45.075 12.930 58.040 1.00 0.00 H +HETATM 4206 O HOH A1174 48.068 9.645 61.419 1.00 0.00 O +HETATM 4207 H1 HOH A1174 48.039 10.531 61.057 1.00 0.00 H +HETATM 4208 H2 HOH A1174 47.202 9.283 61.234 1.00 0.00 H +HETATM 4209 O HOH A1175 43.557 12.908 59.078 1.00 0.00 O +HETATM 4210 H1 HOH A1175 44.058 13.034 59.884 1.00 0.00 H +HETATM 4211 H2 HOH A1175 43.131 13.752 58.926 1.00 0.00 H +HETATM 4212 O HOH A1176 35.627 6.722 55.438 1.00 0.00 O +HETATM 4213 H1 HOH A1176 35.616 5.849 55.045 1.00 0.00 H +HETATM 4214 H2 HOH A1176 36.555 6.953 55.481 1.00 0.00 H +HETATM 4215 O HOH A1177 42.441 10.557 58.266 1.00 0.00 O +HETATM 4216 H1 HOH A1177 42.787 11.409 58.533 1.00 0.00 H +HETATM 4217 H2 HOH A1177 41.835 10.315 58.966 1.00 0.00 H +HETATM 4218 O HOH A1178 44.404 14.911 66.591 1.00 0.00 O +HETATM 4219 H1 HOH A1178 45.097 14.662 65.980 1.00 0.00 H +HETATM 4220 H2 HOH A1178 44.690 14.558 67.433 1.00 0.00 H +HETATM 4221 O HOH A1179 46.256 14.181 64.724 1.00 0.00 O +HETATM 4222 H1 HOH A1179 46.774 13.437 64.419 1.00 0.00 H +HETATM 4223 H2 HOH A1179 46.723 14.949 64.394 1.00 0.00 H +HETATM 4224 O HOH A1180 36.860 17.196 55.440 1.00 0.00 O +HETATM 4225 H1 HOH A1180 37.090 16.643 54.693 1.00 0.00 H +HETATM 4226 H2 HOH A1180 37.569 17.838 55.490 1.00 0.00 H +HETATM 4227 O HOH A1181 41.478 14.480 56.270 1.00 0.00 O +HETATM 4228 H1 HOH A1181 41.349 14.693 55.346 1.00 0.00 H +HETATM 4229 H2 HOH A1181 40.696 13.983 56.513 1.00 0.00 H +HETATM 4230 O HOH A1182 37.424 10.277 56.686 1.00 0.00 O +HETATM 4231 H1 HOH A1182 36.535 10.424 56.363 1.00 0.00 H +HETATM 4232 H2 HOH A1182 37.960 10.215 55.895 1.00 0.00 H +HETATM 4233 O HOH A1183 47.147 4.695 64.442 1.00 0.00 O +HETATM 4234 H1 HOH A1183 47.346 5.543 64.841 1.00 0.00 H +HETATM 4235 H2 HOH A1183 47.754 4.085 64.861 1.00 0.00 H +HETATM 4236 O HOH A1184 44.236 14.468 55.638 1.00 0.00 O +HETATM 4237 H1 HOH A1184 44.385 14.200 54.731 1.00 0.00 H +HETATM 4238 H2 HOH A1184 43.328 14.221 55.815 1.00 0.00 H +HETATM 4239 O HOH A1185 41.681 7.005 59.473 1.00 0.00 O +HETATM 4240 H1 HOH A1185 40.777 7.193 59.721 1.00 0.00 H +HETATM 4241 H2 HOH A1185 42.095 6.705 60.282 1.00 0.00 H +HETATM 4242 O HOH A1186 44.750 6.979 65.063 1.00 0.00 O +HETATM 4243 H1 HOH A1186 45.660 7.035 65.355 1.00 0.00 H +HETATM 4244 H2 HOH A1186 44.783 6.426 64.283 1.00 0.00 H +HETATM 4245 O HOH A1187 42.012 17.013 60.524 1.00 0.00 O +HETATM 4246 H1 HOH A1187 42.451 16.503 59.843 1.00 0.00 H +HETATM 4247 H2 HOH A1187 41.079 16.913 60.334 1.00 0.00 H +HETATM 4248 O HOH A1188 41.764 3.677 56.475 1.00 0.00 O +HETATM 4249 H1 HOH A1188 42.074 4.541 56.746 1.00 0.00 H +HETATM 4250 H2 HOH A1188 41.191 3.394 57.188 1.00 0.00 H +HETATM 4251 O HOH A1189 39.122 10.331 54.446 1.00 0.00 O +HETATM 4252 H1 HOH A1189 39.954 10.362 54.919 1.00 0.00 H +HETATM 4253 H2 HOH A1189 39.323 9.860 53.638 1.00 0.00 H +HETATM 4254 O HOH A1190 38.382 6.852 56.132 1.00 0.00 O +HETATM 4255 H1 HOH A1190 38.389 5.904 56.000 1.00 0.00 H +HETATM 4256 H2 HOH A1190 39.231 7.146 55.803 1.00 0.00 H +HETATM 4257 O HOH A1191 38.078 16.928 62.749 1.00 0.00 O +HETATM 4258 H1 HOH A1191 38.845 17.280 63.202 1.00 0.00 H +HETATM 4259 H2 HOH A1191 37.994 17.470 61.965 1.00 0.00 H +HETATM 4260 O HOH A1192 35.108 12.886 57.570 1.00 0.00 O +HETATM 4261 H1 HOH A1192 34.297 13.241 57.933 1.00 0.00 H +HETATM 4262 H2 HOH A1192 35.622 13.657 57.333 1.00 0.00 H +HETATM 4263 O HOH A1193 41.181 15.321 53.742 1.00 0.00 O +HETATM 4264 H1 HOH A1193 41.780 16.063 53.825 1.00 0.00 H +HETATM 4265 H2 HOH A1193 41.440 14.893 52.926 1.00 0.00 H +HETATM 4266 O HOH A1194 43.530 11.368 54.291 1.00 0.00 O +HETATM 4267 H1 HOH A1194 42.707 11.071 54.680 1.00 0.00 H +HETATM 4268 H2 HOH A1194 44.155 10.672 54.492 1.00 0.00 H +HETATM 4269 O HOH A1195 46.776 10.604 56.758 1.00 0.00 O +HETATM 4270 H1 HOH A1195 46.632 11.535 56.932 1.00 0.00 H +HETATM 4271 H2 HOH A1195 47.708 10.540 56.553 1.00 0.00 H +HETATM 4272 O HOH A1196 41.501 10.083 55.749 1.00 0.00 O +HETATM 4273 H1 HOH A1196 41.837 10.263 56.627 1.00 0.00 H +HETATM 4274 H2 HOH A1196 41.427 9.129 55.711 1.00 0.00 H +HETATM 4275 O HOH A1197 45.120 9.167 55.048 1.00 0.00 O +HETATM 4276 H1 HOH A1197 45.762 9.558 55.641 1.00 0.00 H +HETATM 4277 H2 HOH A1197 45.054 8.256 55.332 1.00 0.00 H +HETATM 4278 O HOH A1198 41.706 9.325 66.695 1.00 0.00 O +HETATM 4279 H1 HOH A1198 41.693 9.487 67.639 1.00 0.00 H +HETATM 4280 H2 HOH A1198 41.062 9.936 66.339 1.00 0.00 H +HETATM 4281 O HOH A1199 47.484 7.190 65.575 1.00 0.00 O +HETATM 4282 H1 HOH A1199 47.741 7.908 64.997 1.00 0.00 H +HETATM 4283 H2 HOH A1199 47.892 7.401 66.415 1.00 0.00 H +HETATM 4284 O HOH A1200 39.889 5.421 53.396 1.00 0.00 O +HETATM 4285 H1 HOH A1200 39.898 4.530 53.748 1.00 0.00 H +HETATM 4286 H2 HOH A1200 39.997 5.307 52.452 1.00 0.00 H +HETATM 4287 O HOH A1201 40.077 2.909 54.469 1.00 0.00 O +HETATM 4288 H1 HOH A1201 40.279 2.002 54.239 1.00 0.00 H +HETATM 4289 H2 HOH A1201 40.677 3.114 55.187 1.00 0.00 H +HETATM 4290 O HOH A1202 43.001 15.551 58.418 1.00 0.00 O +HETATM 4291 H1 HOH A1202 43.896 15.801 58.189 1.00 0.00 H +HETATM 4292 H2 HOH A1202 42.601 15.300 57.586 1.00 0.00 H +HETATM 4293 O HOH A1203 38.355 12.918 54.086 1.00 0.00 O +HETATM 4294 H1 HOH A1203 38.539 13.160 54.993 1.00 0.00 H +HETATM 4295 H2 HOH A1203 38.517 11.976 54.051 1.00 0.00 H +HETATM 4296 O HOH A1204 34.869 14.099 61.409 1.00 0.00 O +HETATM 4297 H1 HOH A1204 35.227 13.374 60.898 1.00 0.00 H +HETATM 4298 H2 HOH A1204 35.520 14.254 62.094 1.00 0.00 H +HETATM 4299 O HOH A1205 39.477 14.011 59.972 1.00 0.00 O +HETATM 4300 H1 HOH A1205 39.846 13.623 60.766 1.00 0.00 H +HETATM 4301 H2 HOH A1205 39.111 13.269 59.491 1.00 0.00 H +HETATM 4302 O HOH A1206 33.050 16.697 63.018 1.00 0.00 O +HETATM 4303 H1 HOH A1206 33.843 17.034 62.600 1.00 0.00 H +HETATM 4304 H2 HOH A1206 33.366 16.030 63.627 1.00 0.00 H +HETATM 4305 O HOH A1207 34.988 8.252 59.974 1.00 0.00 O +HETATM 4306 H1 HOH A1207 34.285 7.915 59.419 1.00 0.00 H +HETATM 4307 H2 HOH A1207 35.779 8.159 59.442 1.00 0.00 H +HETATM 4308 O HOH A1208 36.876 9.288 63.538 1.00 0.00 O +HETATM 4309 H1 HOH A1208 37.825 9.192 63.620 1.00 0.00 H +HETATM 4310 H2 HOH A1208 36.546 8.390 63.509 1.00 0.00 H +HETATM 4311 O HOH A1209 34.969 5.618 57.852 1.00 0.00 O +HETATM 4312 H1 HOH A1209 34.267 6.156 58.219 1.00 0.00 H +HETATM 4313 H2 HOH A1209 35.201 6.055 57.032 1.00 0.00 H +HETATM 4314 O HOH A1210 37.932 4.198 55.643 1.00 0.00 O +HETATM 4315 H1 HOH A1210 38.547 3.612 55.201 1.00 0.00 H +HETATM 4316 H2 HOH A1210 37.093 4.033 55.213 1.00 0.00 H +HETATM 4317 O HOH A1211 40.042 17.102 66.023 1.00 0.00 O +HETATM 4318 H1 HOH A1211 39.940 17.653 65.247 1.00 0.00 H +HETATM 4319 H2 HOH A1211 40.981 16.927 66.071 1.00 0.00 H +HETATM 4320 O HOH A1212 34.488 14.931 64.635 1.00 0.00 O +HETATM 4321 H1 HOH A1212 34.421 14.147 65.180 1.00 0.00 H +HETATM 4322 H2 HOH A1212 35.300 14.812 64.143 1.00 0.00 H +HETATM 4323 O HOH A1213 39.187 14.504 65.676 1.00 0.00 O +HETATM 4324 H1 HOH A1213 39.966 14.173 65.228 1.00 0.00 H +HETATM 4325 H2 HOH A1213 39.403 15.411 65.892 1.00 0.00 H +HETATM 4326 O HOH A1214 42.745 16.764 65.515 1.00 0.00 O +HETATM 4327 H1 HOH A1214 42.945 16.696 64.582 1.00 0.00 H +HETATM 4328 H2 HOH A1214 43.256 16.064 65.922 1.00 0.00 H +HETATM 4329 O HOH A1215 34.754 16.714 60.663 1.00 0.00 O +HETATM 4330 H1 HOH A1215 34.744 15.784 60.892 1.00 0.00 H +HETATM 4331 H2 HOH A1215 34.139 16.787 59.932 1.00 0.00 H +HETATM 4332 O HOH A1216 36.760 15.062 57.179 1.00 0.00 O +HETATM 4333 H1 HOH A1216 36.656 15.683 56.459 1.00 0.00 H +HETATM 4334 H2 HOH A1216 36.833 15.610 57.960 1.00 0.00 H +HETATM 4335 O HOH A1217 40.367 16.971 56.925 1.00 0.00 O +HETATM 4336 H1 HOH A1217 40.694 16.111 56.663 1.00 0.00 H +HETATM 4337 H2 HOH A1217 40.012 16.835 57.804 1.00 0.00 H +HETATM 4338 O HOH A1218 38.941 13.489 56.730 1.00 0.00 O +HETATM 4339 H1 HOH A1218 38.194 14.065 56.892 1.00 0.00 H +HETATM 4340 H2 HOH A1218 38.873 12.813 57.404 1.00 0.00 H +HETATM 4341 O HOH A1219 44.520 9.342 41.683 1.00 0.00 O +HETATM 4342 H1 HOH A1219 44.763 8.437 41.877 1.00 0.00 H +HETATM 4343 H2 HOH A1219 45.230 9.667 41.128 1.00 0.00 H +HETATM 4344 O HOH A1220 44.500 10.823 44.075 1.00 0.00 O +HETATM 4345 H1 HOH A1220 44.666 10.137 44.721 1.00 0.00 H +HETATM 4346 H2 HOH A1220 44.400 10.354 43.246 1.00 0.00 H +HETATM 4347 O HOH A1221 38.253 10.816 45.048 1.00 0.00 O +HETATM 4348 H1 HOH A1221 38.003 10.129 45.666 1.00 0.00 H +HETATM 4349 H2 HOH A1221 37.438 11.044 44.602 1.00 0.00 H +HETATM 4350 O HOH A1222 37.841 15.105 44.604 1.00 0.00 O +HETATM 4351 H1 HOH A1222 38.697 14.729 44.398 1.00 0.00 H +HETATM 4352 H2 HOH A1222 38.007 16.043 44.698 1.00 0.00 H +HETATM 4353 O HOH A1223 36.353 7.157 39.495 1.00 0.00 O +HETATM 4354 H1 HOH A1223 36.143 6.820 40.366 1.00 0.00 H +HETATM 4355 H2 HOH A1223 35.822 6.628 38.899 1.00 0.00 H +HETATM 4356 O HOH A1224 34.544 8.427 43.883 1.00 0.00 O +HETATM 4357 H1 HOH A1224 35.227 7.814 44.154 1.00 0.00 H +HETATM 4358 H2 HOH A1224 34.924 8.894 43.139 1.00 0.00 H +HETATM 4359 O HOH A1225 43.070 16.425 41.582 1.00 0.00 O +HETATM 4360 H1 HOH A1225 42.276 16.871 41.878 1.00 0.00 H +HETATM 4361 H2 HOH A1225 43.786 16.964 41.918 1.00 0.00 H +HETATM 4362 O HOH A1226 42.953 13.075 44.369 1.00 0.00 O +HETATM 4363 H1 HOH A1226 43.318 12.195 44.278 1.00 0.00 H +HETATM 4364 H2 HOH A1226 43.122 13.310 45.282 1.00 0.00 H +HETATM 4365 O HOH A1227 44.107 6.238 46.022 1.00 0.00 O +HETATM 4366 H1 HOH A1227 44.654 5.521 46.344 1.00 0.00 H +HETATM 4367 H2 HOH A1227 43.578 6.494 46.778 1.00 0.00 H +HETATM 4368 O HOH A1228 40.614 3.890 39.482 1.00 0.00 O +HETATM 4369 H1 HOH A1228 40.725 4.391 40.290 1.00 0.00 H +HETATM 4370 H2 HOH A1228 40.278 3.041 39.771 1.00 0.00 H +HETATM 4371 O HOH A1229 36.279 6.371 44.710 1.00 0.00 O +HETATM 4372 H1 HOH A1229 37.124 6.365 45.161 1.00 0.00 H +HETATM 4373 H2 HOH A1229 35.643 6.151 45.391 1.00 0.00 H +HETATM 4374 O HOH A1230 40.694 7.762 44.607 1.00 0.00 O +HETATM 4375 H1 HOH A1230 41.144 8.213 45.322 1.00 0.00 H +HETATM 4376 H2 HOH A1230 41.377 7.239 44.187 1.00 0.00 H +HETATM 4377 O HOH A1231 46.714 12.885 41.588 1.00 0.00 O +HETATM 4378 H1 HOH A1231 47.097 13.697 41.257 1.00 0.00 H +HETATM 4379 H2 HOH A1231 45.783 13.083 41.691 1.00 0.00 H +HETATM 4380 O HOH A1232 40.566 11.666 46.178 1.00 0.00 O +HETATM 4381 H1 HOH A1232 40.216 12.403 46.679 1.00 0.00 H +HETATM 4382 H2 HOH A1232 39.807 11.306 45.720 1.00 0.00 H +HETATM 4383 O HOH A1233 36.963 5.571 48.178 1.00 0.00 O +HETATM 4384 H1 HOH A1233 37.619 5.743 47.503 1.00 0.00 H +HETATM 4385 H2 HOH A1233 37.333 4.854 48.694 1.00 0.00 H +HETATM 4386 O HOH A1234 39.661 13.700 47.708 1.00 0.00 O +HETATM 4387 H1 HOH A1234 40.151 14.509 47.558 1.00 0.00 H +HETATM 4388 H2 HOH A1234 38.751 13.934 47.524 1.00 0.00 H +HETATM 4389 O HOH A1235 36.140 11.501 37.037 1.00 0.00 O +HETATM 4390 H1 HOH A1235 35.382 11.811 36.542 1.00 0.00 H +HETATM 4391 H2 HOH A1235 36.671 12.285 37.179 1.00 0.00 H +HETATM 4392 O HOH A1236 45.502 15.240 45.420 1.00 0.00 O +HETATM 4393 H1 HOH A1236 46.058 14.545 45.067 1.00 0.00 H +HETATM 4394 H2 HOH A1236 46.046 15.669 46.080 1.00 0.00 H +HETATM 4395 O HOH A1237 47.918 11.828 46.543 1.00 0.00 O +HETATM 4396 H1 HOH A1237 48.840 11.984 46.338 1.00 0.00 H +HETATM 4397 H2 HOH A1237 47.443 12.175 45.789 1.00 0.00 H +HETATM 4398 O HOH A1238 46.442 10.590 40.060 1.00 0.00 O +HETATM 4399 H1 HOH A1238 45.742 10.974 39.532 1.00 0.00 H +HETATM 4400 H2 HOH A1238 46.723 11.299 40.638 1.00 0.00 H +HETATM 4401 O HOH A1239 45.580 7.520 37.673 1.00 0.00 O +HETATM 4402 H1 HOH A1239 44.895 8.140 37.421 1.00 0.00 H +HETATM 4403 H2 HOH A1239 46.367 8.057 37.764 1.00 0.00 H +HETATM 4404 O HOH A1240 40.193 9.069 42.217 1.00 0.00 O +HETATM 4405 H1 HOH A1240 39.562 8.443 41.862 1.00 0.00 H +HETATM 4406 H2 HOH A1240 40.360 8.761 43.108 1.00 0.00 H +HETATM 4407 O HOH A1241 40.412 14.034 44.003 1.00 0.00 O +HETATM 4408 H1 HOH A1241 39.989 13.313 43.537 1.00 0.00 H +HETATM 4409 H2 HOH A1241 41.294 13.714 44.191 1.00 0.00 H +HETATM 4410 O HOH A1242 38.822 6.626 46.290 1.00 0.00 O +HETATM 4411 H1 HOH A1242 39.392 6.924 45.581 1.00 0.00 H +HETATM 4412 H2 HOH A1242 39.404 6.545 47.046 1.00 0.00 H +HETATM 4413 O HOH A1243 39.709 11.791 49.685 1.00 0.00 O +HETATM 4414 H1 HOH A1243 39.058 12.114 50.308 1.00 0.00 H +HETATM 4415 H2 HOH A1243 39.693 12.427 48.970 1.00 0.00 H +HETATM 4416 O HOH A1244 50.430 9.285 38.151 1.00 0.00 O +HETATM 4417 H1 HOH A1244 51.242 9.568 37.730 1.00 0.00 H +HETATM 4418 H2 HOH A1244 50.715 8.680 38.837 1.00 0.00 H +HETATM 4419 O HOH A1245 39.610 9.057 49.586 1.00 0.00 O +HETATM 4420 H1 HOH A1245 39.663 10.006 49.476 1.00 0.00 H +HETATM 4421 H2 HOH A1245 38.685 8.852 49.452 1.00 0.00 H +HETATM 4422 O HOH A1246 44.273 13.996 42.141 1.00 0.00 O +HETATM 4423 H1 HOH A1246 43.643 14.617 41.774 1.00 0.00 H +HETATM 4424 H2 HOH A1246 43.829 13.628 42.905 1.00 0.00 H +HETATM 4425 O HOH A1247 42.002 14.240 51.367 1.00 0.00 O +HETATM 4426 H1 HOH A1247 41.306 14.706 50.905 1.00 0.00 H +HETATM 4427 H2 HOH A1247 42.206 13.493 50.804 1.00 0.00 H +HETATM 4428 O HOH A1248 36.921 9.848 39.207 1.00 0.00 O +HETATM 4429 H1 HOH A1248 36.491 10.235 38.444 1.00 0.00 H +HETATM 4430 H2 HOH A1248 36.739 8.911 39.134 1.00 0.00 H +HETATM 4431 O HOH A1249 35.136 10.550 46.259 1.00 0.00 O +HETATM 4432 H1 HOH A1249 35.283 10.796 45.345 1.00 0.00 H +HETATM 4433 H2 HOH A1249 35.795 9.879 46.435 1.00 0.00 H +HETATM 4434 O HOH A1250 35.584 14.002 43.428 1.00 0.00 O +HETATM 4435 H1 HOH A1250 35.743 13.875 42.493 1.00 0.00 H +HETATM 4436 H2 HOH A1250 36.356 14.476 43.739 1.00 0.00 H +HETATM 4437 O HOH A1251 46.470 16.784 50.395 1.00 0.00 O +HETATM 4438 H1 HOH A1251 46.660 15.918 50.756 1.00 0.00 H +HETATM 4439 H2 HOH A1251 45.544 16.927 50.588 1.00 0.00 H +HETATM 4440 O HOH A1252 45.707 16.309 38.503 1.00 0.00 O +HETATM 4441 H1 HOH A1252 45.995 15.996 39.360 1.00 0.00 H +HETATM 4442 H2 HOH A1252 45.662 15.520 37.963 1.00 0.00 H +HETATM 4443 O HOH A1253 39.374 16.125 40.587 1.00 0.00 O +HETATM 4444 H1 HOH A1253 39.451 15.174 40.670 1.00 0.00 H +HETATM 4445 H2 HOH A1253 38.479 16.318 40.868 1.00 0.00 H +HETATM 4446 O HOH A1254 46.184 15.675 41.123 1.00 0.00 O +HETATM 4447 H1 HOH A1254 45.516 15.109 41.511 1.00 0.00 H +HETATM 4448 H2 HOH A1254 46.055 16.523 41.548 1.00 0.00 H +HETATM 4449 O HOH A1255 35.272 12.515 48.144 1.00 0.00 O +HETATM 4450 H1 HOH A1255 35.124 11.890 47.434 1.00 0.00 H +HETATM 4451 H2 HOH A1255 35.542 11.975 48.886 1.00 0.00 H +HETATM 4452 O HOH A1256 44.810 5.254 50.052 1.00 0.00 O +HETATM 4453 H1 HOH A1256 45.538 5.722 50.462 1.00 0.00 H +HETATM 4454 H2 HOH A1256 44.160 5.165 50.749 1.00 0.00 H +HETATM 4455 O HOH A1257 45.248 9.007 52.364 1.00 0.00 O +HETATM 4456 H1 HOH A1257 45.192 9.030 53.320 1.00 0.00 H +HETATM 4457 H2 HOH A1257 45.824 9.738 52.141 1.00 0.00 H +HETATM 4458 O HOH A1258 38.596 7.002 41.325 1.00 0.00 O +HETATM 4459 H1 HOH A1258 37.836 6.626 41.770 1.00 0.00 H +HETATM 4460 H2 HOH A1258 38.292 7.168 40.432 1.00 0.00 H +HETATM 4461 O HOH A1259 45.011 5.772 39.720 1.00 0.00 O +HETATM 4462 H1 HOH A1259 44.301 5.277 39.311 1.00 0.00 H +HETATM 4463 H2 HOH A1259 45.321 6.360 39.032 1.00 0.00 H +HETATM 4464 O HOH A1260 42.594 7.986 52.701 1.00 0.00 O +HETATM 4465 H1 HOH A1260 42.740 7.095 52.384 1.00 0.00 H +HETATM 4466 H2 HOH A1260 43.412 8.445 52.509 1.00 0.00 H +HETATM 4467 O HOH A1261 45.181 6.715 42.197 1.00 0.00 O +HETATM 4468 H1 HOH A1261 45.087 6.353 41.316 1.00 0.00 H +HETATM 4469 H2 HOH A1261 45.928 6.246 42.570 1.00 0.00 H +HETATM 4470 O HOH A1262 38.036 3.589 49.871 1.00 0.00 O +HETATM 4471 H1 HOH A1262 37.597 4.132 50.526 1.00 0.00 H +HETATM 4472 H2 HOH A1262 37.645 2.722 49.977 1.00 0.00 H +HETATM 4473 O HOH A1263 43.514 4.023 54.347 1.00 0.00 O +HETATM 4474 H1 HOH A1263 42.917 3.871 55.079 1.00 0.00 H +HETATM 4475 H2 HOH A1263 44.126 3.287 54.380 1.00 0.00 H +HETATM 4476 O HOH A1264 35.283 4.468 35.567 1.00 0.00 O +HETATM 4477 H1 HOH A1264 34.962 4.671 36.446 1.00 0.00 H +HETATM 4478 H2 HOH A1264 34.509 4.531 35.008 1.00 0.00 H +HETATM 4479 O HOH A1265 45.309 8.805 45.807 1.00 0.00 O +HETATM 4480 H1 HOH A1265 44.715 8.054 45.834 1.00 0.00 H +HETATM 4481 H2 HOH A1265 46.181 8.418 45.733 1.00 0.00 H +HETATM 4482 O HOH A1266 42.792 6.367 43.575 1.00 0.00 O +HETATM 4483 H1 HOH A1266 43.186 6.225 44.436 1.00 0.00 H +HETATM 4484 H2 HOH A1266 43.536 6.527 42.995 1.00 0.00 H +HETATM 4485 O HOH A1267 35.999 5.985 42.008 1.00 0.00 O +HETATM 4486 H1 HOH A1267 36.073 6.088 42.957 1.00 0.00 H +HETATM 4487 H2 HOH A1267 35.192 5.486 41.884 1.00 0.00 H +HETATM 4488 O HOH A1268 41.859 7.398 38.038 1.00 0.00 O +HETATM 4489 H1 HOH A1268 41.849 7.909 38.847 1.00 0.00 H +HETATM 4490 H2 HOH A1268 42.220 7.994 37.382 1.00 0.00 H +HETATM 4491 O HOH A1269 43.636 9.138 36.258 1.00 0.00 O +HETATM 4492 H1 HOH A1269 43.434 8.806 35.383 1.00 0.00 H +HETATM 4493 H2 HOH A1269 44.464 9.606 36.151 1.00 0.00 H +HETATM 4494 O HOH A1270 35.883 11.089 50.411 1.00 0.00 O +HETATM 4495 H1 HOH A1270 35.953 10.254 50.873 1.00 0.00 H +HETATM 4496 H2 HOH A1270 36.563 11.637 50.802 1.00 0.00 H +HETATM 4497 O HOH A1271 42.198 8.674 46.647 1.00 0.00 O +HETATM 4498 H1 HOH A1271 42.489 8.175 47.410 1.00 0.00 H +HETATM 4499 H2 HOH A1271 42.517 9.563 46.806 1.00 0.00 H +HETATM 4500 O HOH A1272 40.420 6.661 48.588 1.00 0.00 O +HETATM 4501 H1 HOH A1272 40.172 7.521 48.928 1.00 0.00 H +HETATM 4502 H2 HOH A1272 41.374 6.696 48.523 1.00 0.00 H +HETATM 4503 O HOH A1273 39.068 11.590 38.860 1.00 0.00 O +HETATM 4504 H1 HOH A1273 38.407 10.922 39.039 1.00 0.00 H +HETATM 4505 H2 HOH A1273 39.794 11.108 38.462 1.00 0.00 H +HETATM 4506 O HOH A1274 45.251 12.402 49.863 1.00 0.00 O +HETATM 4507 H1 HOH A1274 45.468 11.851 49.111 1.00 0.00 H +HETATM 4508 H2 HOH A1274 44.298 12.349 49.932 1.00 0.00 H +HETATM 4509 O HOH A1275 39.532 11.704 42.816 1.00 0.00 O +HETATM 4510 H1 HOH A1275 39.858 10.890 42.432 1.00 0.00 H +HETATM 4511 H2 HOH A1275 39.061 11.427 43.601 1.00 0.00 H +HETATM 4512 O HOH A1276 44.508 11.836 38.671 1.00 0.00 O +HETATM 4513 H1 HOH A1276 44.691 12.541 38.049 1.00 0.00 H +HETATM 4514 H2 HOH A1276 43.712 12.116 39.123 1.00 0.00 H +HETATM 4515 O HOH A1277 37.075 8.110 49.287 1.00 0.00 O +HETATM 4516 H1 HOH A1277 36.568 8.271 50.083 1.00 0.00 H +HETATM 4517 H2 HOH A1277 36.926 7.185 49.090 1.00 0.00 H +HETATM 4518 O HOH A1278 40.050 8.943 52.261 1.00 0.00 O +HETATM 4519 H1 HOH A1278 39.956 9.025 51.312 1.00 0.00 H +HETATM 4520 H2 HOH A1278 40.964 8.693 52.391 1.00 0.00 H +HETATM 4521 O HOH A1279 46.586 14.213 51.421 1.00 0.00 O +HETATM 4522 H1 HOH A1279 46.154 13.677 50.756 1.00 0.00 H +HETATM 4523 H2 HOH A1279 45.998 14.177 52.176 1.00 0.00 H +HETATM 4524 O HOH A1280 46.520 12.723 44.371 1.00 0.00 O +HETATM 4525 H1 HOH A1280 46.788 12.796 43.456 1.00 0.00 H +HETATM 4526 H2 HOH A1280 45.777 12.118 44.356 1.00 0.00 H +HETATM 4527 O HOH A1281 42.265 13.063 39.659 1.00 0.00 O +HETATM 4528 H1 HOH A1281 42.238 13.692 38.938 1.00 0.00 H +HETATM 4529 H2 HOH A1281 41.439 13.198 40.125 1.00 0.00 H +HETATM 4530 O HOH A1282 33.961 7.286 35.874 1.00 0.00 O +HETATM 4531 H1 HOH A1282 34.823 7.162 35.476 1.00 0.00 H +HETATM 4532 H2 HOH A1282 33.784 8.221 35.773 1.00 0.00 H +HETATM 4533 O HOH A1283 42.098 9.187 40.209 1.00 0.00 O +HETATM 4534 H1 HOH A1283 42.923 9.310 40.679 1.00 0.00 H +HETATM 4535 H2 HOH A1283 41.430 9.192 40.894 1.00 0.00 H +HETATM 4536 O HOH A1284 43.492 16.152 48.492 1.00 0.00 O +HETATM 4537 H1 HOH A1284 43.530 16.451 49.401 1.00 0.00 H +HETATM 4538 H2 HOH A1284 44.340 16.399 48.123 1.00 0.00 H +HETATM 4539 O HOH A1285 43.705 13.857 46.894 1.00 0.00 O +HETATM 4540 H1 HOH A1285 44.365 14.324 46.382 1.00 0.00 H +HETATM 4541 H2 HOH A1285 43.497 14.452 47.615 1.00 0.00 H +HETATM 4542 O HOH A1286 49.424 13.768 51.007 1.00 0.00 O +HETATM 4543 H1 HOH A1286 48.584 14.054 51.367 1.00 0.00 H +HETATM 4544 H2 HOH A1286 49.259 13.661 50.071 1.00 0.00 H +HETATM 4545 O HOH A1287 34.108 16.287 38.170 1.00 0.00 O +HETATM 4546 H1 HOH A1287 33.889 17.186 38.414 1.00 0.00 H +HETATM 4547 H2 HOH A1287 33.309 15.790 38.344 1.00 0.00 H +HETATM 4548 O HOH A1288 34.489 14.578 49.803 1.00 0.00 O +HETATM 4549 H1 HOH A1288 34.639 13.898 49.146 1.00 0.00 H +HETATM 4550 H2 HOH A1288 33.615 14.914 49.604 1.00 0.00 H +HETATM 4551 O HOH A1289 44.250 13.682 53.004 1.00 0.00 O +HETATM 4552 H1 HOH A1289 44.021 12.807 53.317 1.00 0.00 H +HETATM 4553 H2 HOH A1289 43.529 13.926 52.425 1.00 0.00 H +HETATM 4554 O HOH A1290 42.460 14.894 37.632 1.00 0.00 O +HETATM 4555 H1 HOH A1290 41.830 15.088 36.937 1.00 0.00 H +HETATM 4556 H2 HOH A1290 42.599 15.733 38.071 1.00 0.00 H +HETATM 4557 O HOH A1291 37.634 9.672 35.694 1.00 0.00 O +HETATM 4558 H1 HOH A1291 37.046 10.275 36.148 1.00 0.00 H +HETATM 4559 H2 HOH A1291 38.454 10.157 35.606 1.00 0.00 H +HETATM 4560 O HOH A1292 45.448 4.380 47.534 1.00 0.00 O +HETATM 4561 H1 HOH A1292 45.924 3.556 47.629 1.00 0.00 H +HETATM 4562 H2 HOH A1292 45.255 4.651 48.431 1.00 0.00 H +HETATM 4563 O HOH A1293 44.945 14.025 36.970 1.00 0.00 O +HETATM 4564 H1 HOH A1293 44.886 13.899 36.022 1.00 0.00 H +HETATM 4565 H2 HOH A1293 44.073 14.327 37.225 1.00 0.00 H +HETATM 4566 O HOH A1294 40.857 5.341 41.730 1.00 0.00 O +HETATM 4567 H1 HOH A1294 41.478 5.668 42.381 1.00 0.00 H +HETATM 4568 H2 HOH A1294 40.155 5.991 41.720 1.00 0.00 H +HETATM 4569 O HOH A1295 43.159 6.931 48.600 1.00 0.00 O +HETATM 4570 H1 HOH A1295 43.543 7.713 48.996 1.00 0.00 H +HETATM 4571 H2 HOH A1295 43.638 6.203 48.995 1.00 0.00 H +HETATM 4572 O HOH A1296 40.785 17.755 42.203 1.00 0.00 O +HETATM 4573 H1 HOH A1296 40.280 17.152 41.658 1.00 0.00 H +HETATM 4574 H2 HOH A1296 40.555 18.624 41.875 1.00 0.00 H +HETATM 4575 O HOH A1297 42.862 4.881 38.234 1.00 0.00 O +HETATM 4576 H1 HOH A1297 42.479 5.756 38.169 1.00 0.00 H +HETATM 4577 H2 HOH A1297 42.168 4.344 38.615 1.00 0.00 H +HETATM 4578 O HOH A1298 40.001 11.122 35.598 1.00 0.00 O +HETATM 4579 H1 HOH A1298 40.530 10.943 36.375 1.00 0.00 H +HETATM 4580 H2 HOH A1298 40.461 10.677 34.886 1.00 0.00 H +HETATM 4581 O HOH A1299 36.449 7.452 34.764 1.00 0.00 O +HETATM 4582 H1 HOH A1299 37.063 6.723 34.843 1.00 0.00 H +HETATM 4583 H2 HOH A1299 36.938 8.213 35.078 1.00 0.00 H +HETATM 4584 O HOH A1300 38.679 17.684 45.047 1.00 0.00 O +HETATM 4585 H1 HOH A1300 39.630 17.629 45.140 1.00 0.00 H +HETATM 4586 H2 HOH A1300 38.532 18.496 44.561 1.00 0.00 H +HETATM 4587 O HOH A1301 35.888 13.285 40.845 1.00 0.00 O +HETATM 4588 H1 HOH A1301 35.079 12.940 40.466 1.00 0.00 H +HETATM 4589 H2 HOH A1301 36.196 13.928 40.207 1.00 0.00 H +HETATM 4590 O HOH A1302 38.426 15.616 53.656 1.00 0.00 O +HETATM 4591 H1 HOH A1302 39.381 15.669 53.702 1.00 0.00 H +HETATM 4592 H2 HOH A1302 38.233 14.683 53.754 1.00 0.00 H +HETATM 4593 O HOH A1303 40.658 15.799 35.854 1.00 0.00 O +HETATM 4594 H1 HOH A1303 40.947 16.356 35.131 1.00 0.00 H +HETATM 4595 H2 HOH A1303 40.144 15.109 35.435 1.00 0.00 H +HETATM 4596 O HOH A1304 46.815 11.043 51.666 1.00 0.00 O +HETATM 4597 H1 HOH A1304 47.611 11.559 51.792 1.00 0.00 H +HETATM 4598 H2 HOH A1304 46.285 11.563 51.062 1.00 0.00 H +HETATM 4599 O HOH A1305 35.889 8.635 51.668 1.00 0.00 O +HETATM 4600 H1 HOH A1305 36.492 8.257 52.308 1.00 0.00 H +HETATM 4601 H2 HOH A1305 35.032 8.287 51.912 1.00 0.00 H +HETATM 4602 O HOH A1306 44.892 10.951 33.564 1.00 0.00 O +HETATM 4603 H1 HOH A1306 45.480 10.648 34.256 1.00 0.00 H +HETATM 4604 H2 HOH A1306 44.281 10.226 33.434 1.00 0.00 H +HETATM 4605 O HOH A1307 42.470 12.047 49.771 1.00 0.00 O +HETATM 4606 H1 HOH A1307 41.552 11.820 49.920 1.00 0.00 H +HETATM 4607 H2 HOH A1307 42.687 11.633 48.936 1.00 0.00 H +HETATM 4608 O HOH A1308 47.669 9.403 37.869 1.00 0.00 O +HETATM 4609 H1 HOH A1308 47.388 9.799 38.694 1.00 0.00 H +HETATM 4610 H2 HOH A1308 48.624 9.376 37.930 1.00 0.00 H +HETATM 4611 O HOH A1309 37.958 7.341 52.980 1.00 0.00 O +HETATM 4612 H1 HOH A1309 38.489 6.632 53.344 1.00 0.00 H +HETATM 4613 H2 HOH A1309 38.595 8.007 52.719 1.00 0.00 H +HETATM 4614 O HOH A1310 41.532 10.441 37.787 1.00 0.00 O +HETATM 4615 H1 HOH A1310 41.715 10.196 38.694 1.00 0.00 H +HETATM 4616 H2 HOH A1310 42.353 10.276 37.324 1.00 0.00 H +HETATM 4617 O HOH A1311 40.340 4.890 50.738 1.00 0.00 O +HETATM 4618 H1 HOH A1311 39.665 4.272 50.458 1.00 0.00 H +HETATM 4619 H2 HOH A1311 40.400 5.521 50.021 1.00 0.00 H +HETATM 4620 O HOH A1312 46.298 9.758 35.540 1.00 0.00 O +HETATM 4621 H1 HOH A1312 46.715 9.202 34.882 1.00 0.00 H +HETATM 4622 H2 HOH A1312 46.859 9.677 36.312 1.00 0.00 H +HETATM 4623 O HOH A1313 42.958 11.251 47.197 1.00 0.00 O +HETATM 4624 H1 HOH A1313 43.390 12.098 47.088 1.00 0.00 H +HETATM 4625 H2 HOH A1313 42.105 11.362 46.779 1.00 0.00 H +HETATM 4626 O HOH A1314 44.389 9.019 49.675 1.00 0.00 O +HETATM 4627 H1 HOH A1314 44.683 9.103 50.582 1.00 0.00 H +HETATM 4628 H2 HOH A1314 44.973 9.593 49.179 1.00 0.00 H +HETATM 4629 O HOH A1315 45.935 10.586 47.945 1.00 0.00 O +HETATM 4630 H1 HOH A1315 45.528 10.088 47.236 1.00 0.00 H +HETATM 4631 H2 HOH A1315 46.701 10.994 47.542 1.00 0.00 H +HETATM 4632 O HOH A1316 40.200 5.685 33.817 1.00 0.00 O +HETATM 4633 H1 HOH A1316 39.445 5.425 34.346 1.00 0.00 H +HETATM 4634 H2 HOH A1316 40.043 5.281 32.964 1.00 0.00 H +HETATM 4635 O HOH A1317 39.924 15.654 50.148 1.00 0.00 O +HETATM 4636 H1 HOH A1317 38.974 15.532 50.143 1.00 0.00 H +HETATM 4637 H2 HOH A1317 40.134 15.927 49.255 1.00 0.00 H +HETATM 4638 O HOH A1318 42.858 5.334 51.978 1.00 0.00 O +HETATM 4639 H1 HOH A1318 43.005 4.824 52.775 1.00 0.00 H +HETATM 4640 H2 HOH A1318 42.021 5.017 51.641 1.00 0.00 H +HETATM 4641 O HOH A1319 46.583 6.749 51.462 1.00 0.00 O +HETATM 4642 H1 HOH A1319 47.495 6.933 51.687 1.00 0.00 H +HETATM 4643 H2 HOH A1319 46.098 7.508 51.787 1.00 0.00 H +HETATM 4644 O HOH A1320 39.599 5.586 37.515 1.00 0.00 O +HETATM 4645 H1 HOH A1320 39.870 4.946 38.173 1.00 0.00 H +HETATM 4646 H2 HOH A1320 40.223 6.306 37.610 1.00 0.00 H +HETATM 4647 O HOH A1321 43.828 17.259 51.037 1.00 0.00 O +HETATM 4648 H1 HOH A1321 44.209 17.754 51.762 1.00 0.00 H +HETATM 4649 H2 HOH A1321 42.885 17.288 51.197 1.00 0.00 H +HETATM 4650 O HOH A1322 43.114 17.128 38.987 1.00 0.00 O +HETATM 4651 H1 HOH A1322 43.067 16.825 39.894 1.00 0.00 H +HETATM 4652 H2 HOH A1322 44.037 17.035 38.752 1.00 0.00 H +HETATM 4653 O HOH A1323 39.051 13.654 35.126 1.00 0.00 O +HETATM 4654 H1 HOH A1323 38.525 13.752 35.920 1.00 0.00 H +HETATM 4655 H2 HOH A1323 39.468 12.797 35.220 1.00 0.00 H +HETATM 4656 O HOH A1324 33.289 14.401 44.792 1.00 0.00 O +HETATM 4657 H1 HOH A1324 34.014 14.175 44.209 1.00 0.00 H +HETATM 4658 H2 HOH A1324 33.686 14.956 45.463 1.00 0.00 H +HETATM 4659 O HOH A1325 39.655 13.423 40.716 1.00 0.00 O +HETATM 4660 H1 HOH A1325 39.564 12.913 41.520 1.00 0.00 H +HETATM 4661 H2 HOH A1325 39.390 12.822 40.020 1.00 0.00 H +HETATM 4662 O HOH A1326 34.467 15.996 46.554 1.00 0.00 O +HETATM 4663 H1 HOH A1326 33.969 16.468 47.221 1.00 0.00 H +HETATM 4664 H2 HOH A1326 35.182 16.590 46.324 1.00 0.00 H +HETATM 4665 O HOH A1327 35.360 9.813 41.600 1.00 0.00 O +HETATM 4666 H1 HOH A1327 34.521 9.600 41.193 1.00 0.00 H +HETATM 4667 H2 HOH A1327 35.960 9.932 40.863 1.00 0.00 H +HETATM 4668 O HOH A1328 37.300 8.894 46.724 1.00 0.00 O +HETATM 4669 H1 HOH A1328 37.152 8.764 47.661 1.00 0.00 H +HETATM 4670 H2 HOH A1328 37.811 8.131 46.455 1.00 0.00 H +HETATM 4671 O HOH A1329 36.879 5.220 51.603 1.00 0.00 O +HETATM 4672 H1 HOH A1329 35.968 5.132 51.882 1.00 0.00 H +HETATM 4673 H2 HOH A1329 37.189 6.013 52.040 1.00 0.00 H +HETATM 4674 O HOH A1330 34.440 5.765 38.039 1.00 0.00 O +HETATM 4675 H1 HOH A1330 33.717 5.932 38.644 1.00 0.00 H +HETATM 4676 H2 HOH A1330 34.269 6.343 37.296 1.00 0.00 H +HETATM 4677 O HOH A1331 37.972 5.209 35.343 1.00 0.00 O +HETATM 4678 H1 HOH A1331 38.463 5.306 36.159 1.00 0.00 H +HETATM 4679 H2 HOH A1331 37.145 4.807 35.608 1.00 0.00 H +HETATM 4680 O HOH A1332 37.784 12.858 51.344 1.00 0.00 O +HETATM 4681 H1 HOH A1332 37.921 12.937 52.288 1.00 0.00 H +HETATM 4682 H2 HOH A1332 37.537 13.739 51.063 1.00 0.00 H +HETATM 4683 O HOH A1333 40.959 16.167 47.401 1.00 0.00 O +HETATM 4684 H1 HOH A1333 41.100 16.328 46.468 1.00 0.00 H +HETATM 4685 H2 HOH A1333 41.836 16.189 47.783 1.00 0.00 H +HETATM 4686 O HOH A1334 37.134 15.275 49.877 1.00 0.00 O +HETATM 4687 H1 HOH A1334 36.194 15.187 50.035 1.00 0.00 H +HETATM 4688 H2 HOH A1334 37.238 15.089 48.944 1.00 0.00 H +HETATM 4689 O HOH A1335 37.127 14.429 47.262 1.00 0.00 O +HETATM 4690 H1 HOH A1335 37.089 14.672 46.337 1.00 0.00 H +HETATM 4691 H2 HOH A1335 36.367 13.861 47.392 1.00 0.00 H +HETATM 4692 O HOH A1336 41.288 16.557 44.628 1.00 0.00 O +HETATM 4693 H1 HOH A1336 41.003 15.678 44.380 1.00 0.00 H +HETATM 4694 H2 HOH A1336 41.139 17.087 43.846 1.00 0.00 H +HETATM 4695 O HOH A1337 43.932 17.439 44.870 1.00 0.00 O +HETATM 4696 H1 HOH A1337 43.021 17.152 44.799 1.00 0.00 H +HETATM 4697 H2 HOH A1337 44.431 16.629 44.972 1.00 0.00 H +HETATM 4698 O HOH A1338 34.594 17.833 42.451 1.00 0.00 O +HETATM 4699 H1 HOH A1338 34.384 18.274 43.274 1.00 0.00 H +HETATM 4700 H2 HOH A1338 33.744 17.673 42.041 1.00 0.00 H +HETATM 4701 O HOH A1339 36.449 15.338 39.162 1.00 0.00 O +HETATM 4702 H1 HOH A1339 35.636 15.629 38.748 1.00 0.00 H +HETATM 4703 H2 HOH A1339 36.605 15.977 39.858 1.00 0.00 H +HETATM 4704 O HOH A1340 43.285 16.965 54.553 1.00 0.00 O +HETATM 4705 H1 HOH A1340 43.792 16.284 54.995 1.00 0.00 H +HETATM 4706 H2 HOH A1340 43.934 17.459 54.053 1.00 0.00 H +HETATM 4707 O HOH A1341 39.206 16.940 37.889 1.00 0.00 O +HETATM 4708 H1 HOH A1341 39.829 16.558 37.271 1.00 0.00 H +HETATM 4709 H2 HOH A1341 39.419 16.531 38.728 1.00 0.00 H +HETATM 4710 O HOH A1342 37.804 13.635 37.522 1.00 0.00 O +HETATM 4711 H1 HOH A1342 37.384 14.273 38.099 1.00 0.00 H +HETATM 4712 H2 HOH A1342 38.282 13.055 38.114 1.00 0.00 H +HETATM 4713 O HOH A1343 44.902 8.223 23.769 1.00 0.00 O +HETATM 4714 H1 HOH A1343 45.362 7.447 23.449 1.00 0.00 H +HETATM 4715 H2 HOH A1343 44.546 8.632 22.980 1.00 0.00 H +HETATM 4716 O HOH A1344 43.775 10.035 25.660 1.00 0.00 O +HETATM 4717 H1 HOH A1344 44.112 9.337 25.097 1.00 0.00 H +HETATM 4718 H2 HOH A1344 43.287 9.576 26.344 1.00 0.00 H +HETATM 4719 O HOH A1345 39.368 10.171 27.249 1.00 0.00 O +HETATM 4720 H1 HOH A1345 39.267 9.863 28.150 1.00 0.00 H +HETATM 4721 H2 HOH A1345 39.718 11.058 27.337 1.00 0.00 H +HETATM 4722 O HOH A1346 37.829 14.884 26.529 1.00 0.00 O +HETATM 4723 H1 HOH A1346 38.267 14.127 26.139 1.00 0.00 H +HETATM 4724 H2 HOH A1346 38.249 15.641 26.121 1.00 0.00 H +HETATM 4725 O HOH A1347 36.699 5.741 20.695 1.00 0.00 O +HETATM 4726 H1 HOH A1347 35.799 5.466 20.521 1.00 0.00 H +HETATM 4727 H2 HOH A1347 37.240 5.081 20.261 1.00 0.00 H +HETATM 4728 O HOH A1348 34.776 8.585 26.006 1.00 0.00 O +HETATM 4729 H1 HOH A1348 34.508 7.749 26.386 1.00 0.00 H +HETATM 4730 H2 HOH A1348 34.564 8.505 25.076 1.00 0.00 H +HETATM 4731 O HOH A1349 43.701 16.559 24.906 1.00 0.00 O +HETATM 4732 H1 HOH A1349 43.103 16.979 24.288 1.00 0.00 H +HETATM 4733 H2 HOH A1349 44.559 16.617 24.485 1.00 0.00 H +HETATM 4734 O HOH A1350 43.058 12.622 24.951 1.00 0.00 O +HETATM 4735 H1 HOH A1350 43.274 11.723 25.198 1.00 0.00 H +HETATM 4736 H2 HOH A1350 43.902 13.026 24.750 1.00 0.00 H +HETATM 4737 O HOH A1351 44.401 5.831 26.758 1.00 0.00 O +HETATM 4738 H1 HOH A1351 44.372 5.240 27.511 1.00 0.00 H +HETATM 4739 H2 HOH A1351 44.939 5.370 26.114 1.00 0.00 H +HETATM 4740 O HOH A1352 37.671 4.344 22.958 1.00 0.00 O +HETATM 4741 H1 HOH A1352 37.281 4.951 22.329 1.00 0.00 H +HETATM 4742 H2 HOH A1352 37.373 4.659 23.811 1.00 0.00 H +HETATM 4743 O HOH A1353 37.459 7.963 25.557 1.00 0.00 O +HETATM 4744 H1 HOH A1353 36.603 8.318 25.796 1.00 0.00 H +HETATM 4745 H2 HOH A1353 38.061 8.335 26.202 1.00 0.00 H +HETATM 4746 O HOH A1354 40.612 7.583 26.263 1.00 0.00 O +HETATM 4747 H1 HOH A1354 41.150 8.148 26.819 1.00 0.00 H +HETATM 4748 H2 HOH A1354 41.230 7.203 25.638 1.00 0.00 H +HETATM 4749 O HOH A1355 45.417 11.844 21.883 1.00 0.00 O +HETATM 4750 H1 HOH A1355 45.677 11.966 20.970 1.00 0.00 H +HETATM 4751 H2 HOH A1355 44.633 12.384 21.983 1.00 0.00 H +HETATM 4752 O HOH A1356 40.386 12.687 27.568 1.00 0.00 O +HETATM 4753 H1 HOH A1356 40.013 13.372 28.123 1.00 0.00 H +HETATM 4754 H2 HOH A1356 40.584 13.130 26.742 1.00 0.00 H +HETATM 4755 O HOH A1357 36.646 5.305 28.150 1.00 0.00 O +HETATM 4756 H1 HOH A1357 37.389 5.906 28.089 1.00 0.00 H +HETATM 4757 H2 HOH A1357 36.838 4.765 28.917 1.00 0.00 H +HETATM 4758 O HOH A1358 39.621 14.794 29.171 1.00 0.00 O +HETATM 4759 H1 HOH A1358 40.536 15.012 29.350 1.00 0.00 H +HETATM 4760 H2 HOH A1358 39.314 15.500 28.603 1.00 0.00 H +HETATM 4761 O HOH A1359 35.028 11.793 19.493 1.00 0.00 O +HETATM 4762 H1 HOH A1359 34.675 12.505 18.959 1.00 0.00 H +HETATM 4763 H2 HOH A1359 35.295 12.216 20.309 1.00 0.00 H +HETATM 4764 O HOH A1360 47.565 15.555 26.313 1.00 0.00 O +HETATM 4765 H1 HOH A1360 48.506 15.398 26.394 1.00 0.00 H +HETATM 4766 H2 HOH A1360 47.343 16.079 27.083 1.00 0.00 H +HETATM 4767 O HOH A1361 45.950 11.391 26.661 1.00 0.00 O +HETATM 4768 H1 HOH A1361 46.464 11.249 25.866 1.00 0.00 H +HETATM 4769 H2 HOH A1361 45.122 10.942 26.493 1.00 0.00 H +HETATM 4770 O HOH A1362 44.018 9.540 21.597 1.00 0.00 O +HETATM 4771 H1 HOH A1362 43.098 9.784 21.698 1.00 0.00 H +HETATM 4772 H2 HOH A1362 44.494 10.368 21.666 1.00 0.00 H +HETATM 4773 O HOH A1363 44.962 5.713 19.566 1.00 0.00 O +HETATM 4774 H1 HOH A1363 44.044 5.845 19.804 1.00 0.00 H +HETATM 4775 H2 HOH A1363 45.375 6.561 19.727 1.00 0.00 H +HETATM 4776 O HOH A1364 39.900 10.274 24.434 1.00 0.00 O +HETATM 4777 H1 HOH A1364 39.615 9.487 23.969 1.00 0.00 H +HETATM 4778 H2 HOH A1364 39.985 9.995 25.346 1.00 0.00 H +HETATM 4779 O HOH A1365 40.857 14.071 25.281 1.00 0.00 O +HETATM 4780 H1 HOH A1365 40.366 13.942 24.470 1.00 0.00 H +HETATM 4781 H2 HOH A1365 41.677 13.598 25.142 1.00 0.00 H +HETATM 4782 O HOH A1366 38.747 6.994 28.125 1.00 0.00 O +HETATM 4783 H1 HOH A1366 39.318 7.103 27.365 1.00 0.00 H +HETATM 4784 H2 HOH A1366 39.335 7.061 28.878 1.00 0.00 H +HETATM 4785 O HOH A1367 39.146 12.503 30.664 1.00 0.00 O +HETATM 4786 H1 HOH A1367 38.611 12.752 31.417 1.00 0.00 H +HETATM 4787 H2 HOH A1367 39.159 13.284 30.110 1.00 0.00 H +HETATM 4788 O HOH A1368 49.632 10.975 17.558 1.00 0.00 O +HETATM 4789 H1 HOH A1368 50.582 10.868 17.597 1.00 0.00 H +HETATM 4790 H2 HOH A1368 49.502 11.791 17.075 1.00 0.00 H +HETATM 4791 O HOH A1369 39.166 9.840 30.054 1.00 0.00 O +HETATM 4792 H1 HOH A1369 39.194 10.785 30.207 1.00 0.00 H +HETATM 4793 H2 HOH A1369 38.408 9.539 30.554 1.00 0.00 H +HETATM 4794 O HOH A1370 45.300 13.829 23.999 1.00 0.00 O +HETATM 4795 H1 HOH A1370 45.945 13.293 23.537 1.00 0.00 H +HETATM 4796 H2 HOH A1370 45.680 14.708 24.007 1.00 0.00 H +HETATM 4797 O HOH A1371 42.074 13.628 33.314 1.00 0.00 O +HETATM 4798 H1 HOH A1371 41.453 14.290 33.010 1.00 0.00 H +HETATM 4799 H2 HOH A1371 41.928 12.879 32.736 1.00 0.00 H +HETATM 4800 O HOH A1372 36.631 8.346 21.580 1.00 0.00 O +HETATM 4801 H1 HOH A1372 36.805 8.895 20.815 1.00 0.00 H +HETATM 4802 H2 HOH A1372 36.640 7.452 21.240 1.00 0.00 H +HETATM 4803 O HOH A1373 36.238 10.765 27.059 1.00 0.00 O +HETATM 4804 H1 HOH A1373 35.573 10.315 26.538 1.00 0.00 H +HETATM 4805 H2 HOH A1373 36.501 10.122 27.718 1.00 0.00 H +HETATM 4806 O HOH A1374 35.381 12.737 24.255 1.00 0.00 O +HETATM 4807 H1 HOH A1374 35.188 13.542 24.736 1.00 0.00 H +HETATM 4808 H2 HOH A1374 36.224 12.446 24.604 1.00 0.00 H +HETATM 4809 O HOH A1375 45.647 16.411 30.956 1.00 0.00 O +HETATM 4810 H1 HOH A1375 46.017 15.857 31.643 1.00 0.00 H +HETATM 4811 H2 HOH A1375 44.947 16.897 31.392 1.00 0.00 H +HETATM 4812 O HOH A1376 45.566 16.887 21.160 1.00 0.00 O +HETATM 4813 H1 HOH A1376 45.858 16.592 22.023 1.00 0.00 H +HETATM 4814 H2 HOH A1376 45.419 16.079 20.668 1.00 0.00 H +HETATM 4815 O HOH A1377 39.675 16.291 23.033 1.00 0.00 O +HETATM 4816 H1 HOH A1377 39.465 15.357 23.028 1.00 0.00 H +HETATM 4817 H2 HOH A1377 39.272 16.623 23.836 1.00 0.00 H +HETATM 4818 O HOH A1378 46.359 16.435 23.981 1.00 0.00 O +HETATM 4819 H1 HOH A1378 46.833 16.126 24.753 1.00 0.00 H +HETATM 4820 H2 HOH A1378 46.470 17.386 23.996 1.00 0.00 H +HETATM 4821 O HOH A1379 35.639 12.691 29.055 1.00 0.00 O +HETATM 4822 H1 HOH A1379 35.754 12.014 28.387 1.00 0.00 H +HETATM 4823 H2 HOH A1379 35.635 12.212 29.883 1.00 0.00 H +HETATM 4824 O HOH A1380 42.804 4.980 31.165 1.00 0.00 O +HETATM 4825 H1 HOH A1380 42.918 5.165 32.097 1.00 0.00 H +HETATM 4826 H2 HOH A1380 41.870 4.793 31.071 1.00 0.00 H +HETATM 4827 O HOH A1381 47.240 8.157 33.467 1.00 0.00 O +HETATM 4828 H1 HOH A1381 46.833 7.305 33.627 1.00 0.00 H +HETATM 4829 H2 HOH A1381 48.172 7.963 33.373 1.00 0.00 H +HETATM 4830 O HOH A1382 38.844 8.030 23.219 1.00 0.00 O +HETATM 4831 H1 HOH A1382 38.396 7.874 24.051 1.00 0.00 H +HETATM 4832 H2 HOH A1382 38.137 8.199 22.595 1.00 0.00 H +HETATM 4833 O HOH A1383 46.004 6.122 22.243 1.00 0.00 O +HETATM 4834 H1 HOH A1383 46.341 6.831 21.694 1.00 0.00 H +HETATM 4835 H2 HOH A1383 45.635 5.494 21.622 1.00 0.00 H +HETATM 4836 O HOH A1384 43.562 8.387 33.460 1.00 0.00 O +HETATM 4837 H1 HOH A1384 43.348 7.461 33.573 1.00 0.00 H +HETATM 4838 H2 HOH A1384 44.155 8.406 32.709 1.00 0.00 H +HETATM 4839 O HOH A1385 45.839 4.786 24.674 1.00 0.00 O +HETATM 4840 H1 HOH A1385 45.952 5.265 23.853 1.00 0.00 H +HETATM 4841 H2 HOH A1385 46.108 3.890 24.468 1.00 0.00 H +HETATM 4842 O HOH A1386 37.464 3.933 30.429 1.00 0.00 O +HETATM 4843 H1 HOH A1386 36.968 4.191 31.205 1.00 0.00 H +HETATM 4844 H2 HOH A1386 37.377 2.980 30.395 1.00 0.00 H +HETATM 4845 O HOH A1387 44.493 5.498 36.139 1.00 0.00 O +HETATM 4846 H1 HOH A1387 43.957 5.050 36.793 1.00 0.00 H +HETATM 4847 H2 HOH A1387 44.985 6.150 36.638 1.00 0.00 H +HETATM 4848 O HOH A1388 36.501 3.199 16.868 1.00 0.00 O +HETATM 4849 H1 HOH A1388 35.910 3.941 16.995 1.00 0.00 H +HETATM 4850 H2 HOH A1388 35.920 2.455 16.710 1.00 0.00 H +HETATM 4851 O HOH A1389 45.832 7.980 27.758 1.00 0.00 O +HETATM 4852 H1 HOH A1389 46.539 7.843 27.126 1.00 0.00 H +HETATM 4853 H2 HOH A1389 45.181 7.314 27.537 1.00 0.00 H +HETATM 4854 O HOH A1390 42.756 6.781 24.767 1.00 0.00 O +HETATM 4855 H1 HOH A1390 43.160 6.340 25.514 1.00 0.00 H +HETATM 4856 H2 HOH A1390 43.465 7.292 24.378 1.00 0.00 H +HETATM 4857 O HOH A1391 36.627 5.322 25.322 1.00 0.00 O +HETATM 4858 H1 HOH A1391 36.961 6.219 25.337 1.00 0.00 H +HETATM 4859 H2 HOH A1391 36.576 5.070 26.244 1.00 0.00 H +HETATM 4860 O HOH A1392 42.378 6.292 20.160 1.00 0.00 O +HETATM 4861 H1 HOH A1392 41.937 6.337 21.008 1.00 0.00 H +HETATM 4862 H2 HOH A1392 42.042 7.045 19.675 1.00 0.00 H +HETATM 4863 O HOH A1393 41.379 8.124 18.341 1.00 0.00 O +HETATM 4864 H1 HOH A1393 40.639 7.575 18.081 1.00 0.00 H +HETATM 4865 H2 HOH A1393 41.888 8.234 17.538 1.00 0.00 H +HETATM 4866 O HOH A1394 35.977 11.537 31.555 1.00 0.00 O +HETATM 4867 H1 HOH A1394 36.379 10.669 31.606 1.00 0.00 H +HETATM 4868 H2 HOH A1394 36.552 12.097 32.076 1.00 0.00 H +HETATM 4869 O HOH A1395 42.477 8.916 27.795 1.00 0.00 O +HETATM 4870 H1 HOH A1395 42.818 8.334 28.475 1.00 0.00 H +HETATM 4871 H2 HOH A1395 42.407 9.769 28.223 1.00 0.00 H +HETATM 4872 O HOH A1396 40.474 7.423 30.154 1.00 0.00 O +HETATM 4873 H1 HOH A1396 40.125 8.309 30.252 1.00 0.00 H +HETATM 4874 H2 HOH A1396 41.423 7.544 30.102 1.00 0.00 H +HETATM 4875 O HOH A1397 38.339 11.982 21.172 1.00 0.00 O +HETATM 4876 H1 HOH A1397 37.467 12.366 21.269 1.00 0.00 H +HETATM 4877 H2 HOH A1397 38.190 11.169 20.689 1.00 0.00 H +HETATM 4878 O HOH A1398 45.892 12.168 31.315 1.00 0.00 O +HETATM 4879 H1 HOH A1398 46.098 11.478 30.684 1.00 0.00 H +HETATM 4880 H2 HOH A1398 45.548 11.702 32.077 1.00 0.00 H +HETATM 4881 O HOH A1399 37.924 12.089 25.244 1.00 0.00 O +HETATM 4882 H1 HOH A1399 38.597 11.458 24.988 1.00 0.00 H +HETATM 4883 H2 HOH A1399 37.476 11.675 25.982 1.00 0.00 H +HETATM 4884 O HOH A1400 45.674 12.218 19.210 1.00 0.00 O +HETATM 4885 H1 HOH A1400 45.602 13.169 19.286 1.00 0.00 H +HETATM 4886 H2 HOH A1400 44.953 11.969 18.632 1.00 0.00 H +HETATM 4887 O HOH A1401 36.990 8.926 31.544 1.00 0.00 O +HETATM 4888 H1 HOH A1401 36.172 8.729 32.000 1.00 0.00 H +HETATM 4889 H2 HOH A1401 37.673 8.579 32.118 1.00 0.00 H +HETATM 4890 O HOH A1402 41.257 9.820 33.577 1.00 0.00 O +HETATM 4891 H1 HOH A1402 41.348 10.459 32.871 1.00 0.00 H +HETATM 4892 H2 HOH A1402 42.049 9.285 33.520 1.00 0.00 H +HETATM 4893 O HOH A1403 46.655 14.436 32.765 1.00 0.00 O +HETATM 4894 H1 HOH A1403 46.548 13.707 32.155 1.00 0.00 H +HETATM 4895 H2 HOH A1403 45.980 14.294 33.429 1.00 0.00 H +HETATM 4896 O HOH A1404 46.582 10.586 24.075 1.00 0.00 O +HETATM 4897 H1 HOH A1404 46.286 11.013 23.271 1.00 0.00 H +HETATM 4898 H2 HOH A1404 46.161 9.726 24.058 1.00 0.00 H +HETATM 4899 O HOH A1405 43.017 13.196 21.975 1.00 0.00 O +HETATM 4900 H1 HOH A1405 43.088 13.706 22.782 1.00 0.00 H +HETATM 4901 H2 HOH A1405 42.634 13.803 21.341 1.00 0.00 H +HETATM 4902 O HOH A1406 35.055 5.484 17.191 1.00 0.00 O +HETATM 4903 H1 HOH A1406 35.753 6.086 17.447 1.00 0.00 H +HETATM 4904 H2 HOH A1406 34.606 5.929 16.472 1.00 0.00 H +HETATM 4905 O HOH A1407 41.624 10.791 22.107 1.00 0.00 O +HETATM 4906 H1 HOH A1407 42.004 11.665 22.197 1.00 0.00 H +HETATM 4907 H2 HOH A1407 41.036 10.706 22.857 1.00 0.00 H +HETATM 4908 O HOH A1408 44.083 13.362 29.650 1.00 0.00 O +HETATM 4909 H1 HOH A1408 44.700 13.071 30.321 1.00 0.00 H +HETATM 4910 H2 HOH A1408 44.637 13.644 28.922 1.00 0.00 H +HETATM 4911 O HOH A1409 45.521 13.973 27.429 1.00 0.00 O +HETATM 4912 H1 HOH A1409 45.657 13.080 27.112 1.00 0.00 H +HETATM 4913 H2 HOH A1409 46.225 14.480 27.025 1.00 0.00 H +HETATM 4914 O HOH A1410 49.191 13.957 34.128 1.00 0.00 O +HETATM 4915 H1 HOH A1410 48.769 13.664 34.936 1.00 0.00 H +HETATM 4916 H2 HOH A1410 48.468 14.239 33.568 1.00 0.00 H +HETATM 4917 O HOH A1411 36.114 16.946 19.196 1.00 0.00 O +HETATM 4918 H1 HOH A1411 36.291 17.835 18.887 1.00 0.00 H +HETATM 4919 H2 HOH A1411 35.197 16.965 19.468 1.00 0.00 H +HETATM 4920 O HOH A1412 34.308 15.619 33.026 1.00 0.00 O +HETATM 4921 H1 HOH A1412 33.378 15.395 33.046 1.00 0.00 H +HETATM 4922 H2 HOH A1412 34.434 16.189 33.785 1.00 0.00 H +HETATM 4923 O HOH A1413 44.555 13.541 34.349 1.00 0.00 O +HETATM 4924 H1 HOH A1413 44.694 12.631 34.085 1.00 0.00 H +HETATM 4925 H2 HOH A1413 43.671 13.745 34.045 1.00 0.00 H +HETATM 4926 O HOH A1414 41.981 14.873 20.064 1.00 0.00 O +HETATM 4927 H1 HOH A1414 42.043 15.556 19.395 1.00 0.00 H +HETATM 4928 H2 HOH A1414 41.040 14.755 20.198 1.00 0.00 H +HETATM 4929 O HOH A1415 37.205 10.073 19.469 1.00 0.00 O +HETATM 4930 H1 HOH A1415 36.417 10.598 19.327 1.00 0.00 H +HETATM 4931 H2 HOH A1415 37.804 10.347 18.775 1.00 0.00 H +HETATM 4932 O HOH A1416 44.404 4.271 29.013 1.00 0.00 O +HETATM 4933 H1 HOH A1416 43.794 4.488 29.719 1.00 0.00 H +HETATM 4934 H2 HOH A1416 44.947 3.569 29.372 1.00 0.00 H +HETATM 4935 O HOH A1417 44.751 14.838 19.514 1.00 0.00 O +HETATM 4936 H1 HOH A1417 44.765 14.881 18.558 1.00 0.00 H +HETATM 4937 H2 HOH A1417 43.823 14.770 19.738 1.00 0.00 H +HETATM 4938 O HOH A1418 41.068 6.496 22.580 1.00 0.00 O +HETATM 4939 H1 HOH A1418 40.309 7.045 22.779 1.00 0.00 H +HETATM 4940 H2 HOH A1418 41.615 6.552 23.364 1.00 0.00 H +HETATM 4941 O HOH A1419 43.219 7.503 30.043 1.00 0.00 O +HETATM 4942 H1 HOH A1419 44.013 7.862 30.438 1.00 0.00 H +HETATM 4943 H2 HOH A1419 43.212 6.584 30.312 1.00 0.00 H +HETATM 4944 O HOH A1420 42.001 17.669 23.110 1.00 0.00 O +HETATM 4945 H1 HOH A1420 42.336 17.750 22.217 1.00 0.00 H +HETATM 4946 H2 HOH A1420 41.189 17.171 23.018 1.00 0.00 H +HETATM 4947 O HOH A1421 40.179 3.935 21.941 1.00 0.00 O +HETATM 4948 H1 HOH A1421 40.554 4.779 22.190 1.00 0.00 H +HETATM 4949 H2 HOH A1421 39.310 3.931 22.343 1.00 0.00 H +HETATM 4950 O HOH A1422 39.221 11.095 17.818 1.00 0.00 O +HETATM 4951 H1 HOH A1422 40.005 11.056 18.367 1.00 0.00 H +HETATM 4952 H2 HOH A1422 39.466 10.629 17.018 1.00 0.00 H +HETATM 4953 O HOH A1423 37.237 6.891 18.173 1.00 0.00 O +HETATM 4954 H1 HOH A1423 37.077 6.641 19.084 1.00 0.00 H +HETATM 4955 H2 HOH A1423 38.119 6.569 17.989 1.00 0.00 H +HETATM 4956 O HOH A1424 38.919 17.172 25.532 1.00 0.00 O +HETATM 4957 H1 HOH A1424 39.676 17.020 26.098 1.00 0.00 H +HETATM 4958 H2 HOH A1424 38.768 18.116 25.581 1.00 0.00 H +HETATM 4959 O HOH A1425 35.957 13.212 21.617 1.00 0.00 O +HETATM 4960 H1 HOH A1425 35.638 13.035 22.502 1.00 0.00 H +HETATM 4961 H2 HOH A1425 36.209 14.136 21.634 1.00 0.00 H +HETATM 4962 O HOH A1426 37.269 17.005 35.868 1.00 0.00 O +HETATM 4963 H1 HOH A1426 37.984 16.887 36.493 1.00 0.00 H +HETATM 4964 H2 HOH A1426 36.764 17.739 36.218 1.00 0.00 H +HETATM 4965 O HOH A1427 42.307 16.705 18.036 1.00 0.00 O +HETATM 4966 H1 HOH A1427 42.192 17.550 17.603 1.00 0.00 H +HETATM 4967 H2 HOH A1427 42.254 16.063 17.327 1.00 0.00 H +HETATM 4968 O HOH A1428 47.579 13.136 36.252 1.00 0.00 O +HETATM 4969 H1 HOH A1428 47.588 12.245 36.601 1.00 0.00 H +HETATM 4970 H2 HOH A1428 46.753 13.507 36.562 1.00 0.00 H +HETATM 4971 O HOH A1429 34.716 8.671 33.093 1.00 0.00 O +HETATM 4972 H1 HOH A1429 35.295 8.195 33.688 1.00 0.00 H +HETATM 4973 H2 HOH A1429 34.289 9.325 33.647 1.00 0.00 H +HETATM 4974 O HOH A1430 43.492 11.785 17.621 1.00 0.00 O +HETATM 4975 H1 HOH A1430 42.788 11.484 18.196 1.00 0.00 H +HETATM 4976 H2 HOH A1430 43.242 11.472 16.752 1.00 0.00 H +HETATM 4977 O HOH A1431 41.521 11.564 31.540 1.00 0.00 O +HETATM 4978 H1 HOH A1431 40.661 11.893 31.276 1.00 0.00 H +HETATM 4979 H2 HOH A1431 41.961 11.357 30.716 1.00 0.00 H +HETATM 4980 O HOH A1432 47.191 9.997 18.599 1.00 0.00 O +HETATM 4981 H1 HOH A1432 46.743 10.817 18.806 1.00 0.00 H +HETATM 4982 H2 HOH A1432 48.082 10.263 18.369 1.00 0.00 H +HETATM 4983 O HOH A1433 39.133 8.163 33.005 1.00 0.00 O +HETATM 4984 H1 HOH A1433 39.483 7.331 33.324 1.00 0.00 H +HETATM 4985 H2 HOH A1433 39.795 8.810 33.248 1.00 0.00 H +HETATM 4986 O HOH A1434 41.509 10.700 19.284 1.00 0.00 O +HETATM 4987 H1 HOH A1434 41.457 10.758 20.238 1.00 0.00 H +HETATM 4988 H2 HOH A1434 41.497 9.761 19.100 1.00 0.00 H +HETATM 4989 O HOH A1435 39.989 4.937 31.176 1.00 0.00 O +HETATM 4990 H1 HOH A1435 39.168 4.583 30.834 1.00 0.00 H +HETATM 4991 H2 HOH A1435 40.047 5.814 30.797 1.00 0.00 H +HETATM 4992 O HOH A1436 46.004 8.130 20.296 1.00 0.00 O +HETATM 4993 H1 HOH A1436 46.494 8.724 19.727 1.00 0.00 H +HETATM 4994 H2 HOH A1436 45.275 8.658 20.622 1.00 0.00 H +HETATM 4995 O HOH A1437 42.358 11.385 28.926 1.00 0.00 O +HETATM 4996 H1 HOH A1437 43.017 12.059 29.090 1.00 0.00 H +HETATM 4997 H2 HOH A1437 41.691 11.825 28.399 1.00 0.00 H +HETATM 4998 O HOH A1438 45.365 8.599 31.430 1.00 0.00 O +HETATM 4999 H1 HOH A1438 46.119 8.516 32.013 1.00 0.00 H +HETATM 5000 H2 HOH A1438 45.668 9.175 30.728 1.00 0.00 H +HETATM 5001 O HOH A1439 46.083 10.208 29.275 1.00 0.00 O +HETATM 5002 H1 HOH A1439 45.986 9.372 28.819 1.00 0.00 H +HETATM 5003 H2 HOH A1439 46.166 10.855 28.574 1.00 0.00 H +HETATM 5004 O HOH A1440 39.727 6.127 17.348 1.00 0.00 O +HETATM 5005 H1 HOH A1440 40.422 5.535 17.633 1.00 0.00 H +HETATM 5006 H2 HOH A1440 39.304 5.669 16.622 1.00 0.00 H +HETATM 5007 O HOH A1441 40.492 15.509 32.002 1.00 0.00 O +HETATM 5008 H1 HOH A1441 39.638 15.508 31.571 1.00 0.00 H +HETATM 5009 H2 HOH A1441 41.124 15.515 31.282 1.00 0.00 H +HETATM 5010 O HOH A1442 42.922 5.746 33.834 1.00 0.00 O +HETATM 5011 H1 HOH A1442 43.312 5.550 34.686 1.00 0.00 H +HETATM 5012 H2 HOH A1442 41.978 5.695 33.986 1.00 0.00 H +HETATM 5013 O HOH A1443 45.991 5.821 33.856 1.00 0.00 O +HETATM 5014 H1 HOH A1443 45.459 5.338 33.224 1.00 0.00 H +HETATM 5015 H2 HOH A1443 45.580 5.642 34.701 1.00 0.00 H +HETATM 5016 O HOH A1444 40.444 2.683 19.601 1.00 0.00 O +HETATM 5017 H1 HOH A1444 40.627 1.770 19.822 1.00 0.00 H +HETATM 5018 H2 HOH A1444 40.393 3.128 20.447 1.00 0.00 H +HETATM 5019 O HOH A1445 43.559 18.117 32.002 1.00 0.00 O +HETATM 5020 H1 HOH A1445 43.995 18.828 32.472 1.00 0.00 H +HETATM 5021 H2 HOH A1445 43.221 18.527 31.206 1.00 0.00 H +HETATM 5022 O HOH A1446 43.017 17.920 20.576 1.00 0.00 O +HETATM 5023 H1 HOH A1446 43.935 17.682 20.704 1.00 0.00 H +HETATM 5024 H2 HOH A1446 42.805 17.595 19.701 1.00 0.00 H +HETATM 5025 O HOH A1447 38.589 13.784 17.854 1.00 0.00 O +HETATM 5026 H1 HOH A1447 38.752 14.078 18.751 1.00 0.00 H +HETATM 5027 H2 HOH A1447 38.767 12.844 17.874 1.00 0.00 H +HETATM 5028 O HOH A1448 35.348 15.196 25.491 1.00 0.00 O +HETATM 5029 H1 HOH A1448 36.225 15.093 25.859 1.00 0.00 H +HETATM 5030 H2 HOH A1448 34.867 15.693 26.153 1.00 0.00 H +HETATM 5031 O HOH A1449 39.123 13.586 23.222 1.00 0.00 O +HETATM 5032 H1 HOH A1449 38.614 13.097 23.868 1.00 0.00 H +HETATM 5033 H2 HOH A1449 39.052 13.069 22.420 1.00 0.00 H +HETATM 5034 O HOH A1450 34.235 16.493 27.605 1.00 0.00 O +HETATM 5035 H1 HOH A1450 33.822 17.226 28.061 1.00 0.00 H +HETATM 5036 H2 HOH A1450 34.873 16.151 28.231 1.00 0.00 H +HETATM 5037 O HOH A1451 34.407 8.568 23.297 1.00 0.00 O +HETATM 5038 H1 HOH A1451 33.824 7.918 22.904 1.00 0.00 H +HETATM 5039 H2 HOH A1451 35.179 8.570 22.732 1.00 0.00 H +HETATM 5040 O HOH A1452 36.649 8.694 28.771 1.00 0.00 O +HETATM 5041 H1 HOH A1452 36.616 8.709 29.727 1.00 0.00 H +HETATM 5042 H2 HOH A1452 37.345 8.070 28.565 1.00 0.00 H +HETATM 5043 O HOH A1453 36.045 4.414 32.663 1.00 0.00 O +HETATM 5044 H1 HOH A1453 35.098 4.545 32.723 1.00 0.00 H +HETATM 5045 H2 HOH A1453 36.354 4.481 33.566 1.00 0.00 H +HETATM 5046 O HOH A1454 34.313 4.938 19.781 1.00 0.00 O +HETATM 5047 H1 HOH A1454 33.365 4.969 19.906 1.00 0.00 H +HETATM 5048 H2 HOH A1454 34.434 5.056 18.838 1.00 0.00 H +HETATM 5049 O HOH A1455 37.993 3.965 19.128 1.00 0.00 O +HETATM 5050 H1 HOH A1455 38.816 3.485 19.220 1.00 0.00 H +HETATM 5051 H2 HOH A1455 37.575 3.579 18.359 1.00 0.00 H +HETATM 5052 O HOH A1456 37.693 13.291 32.786 1.00 0.00 O +HETATM 5053 H1 HOH A1456 38.127 13.438 33.626 1.00 0.00 H +HETATM 5054 H2 HOH A1456 37.304 14.137 32.565 1.00 0.00 H +HETATM 5055 O HOH A1457 42.196 15.320 29.867 1.00 0.00 O +HETATM 5056 H1 HOH A1457 42.659 15.960 29.326 1.00 0.00 H +HETATM 5057 H2 HOH A1457 42.810 14.591 29.953 1.00 0.00 H +HETATM 5058 O HOH A1458 36.659 15.562 31.708 1.00 0.00 O +HETATM 5059 H1 HOH A1458 35.782 15.548 32.091 1.00 0.00 H +HETATM 5060 H2 HOH A1458 36.510 15.486 30.765 1.00 0.00 H +HETATM 5061 O HOH A1459 36.380 15.238 28.856 1.00 0.00 O +HETATM 5062 H1 HOH A1459 36.019 14.366 29.016 1.00 0.00 H +HETATM 5063 H2 HOH A1459 36.962 15.122 28.105 1.00 0.00 H +HETATM 5064 O HOH A1460 40.974 16.210 26.946 1.00 0.00 O +HETATM 5065 H1 HOH A1460 40.996 15.484 26.322 1.00 0.00 H +HETATM 5066 H2 HOH A1460 41.881 16.301 27.238 1.00 0.00 H +HETATM 5067 O HOH A1461 43.680 16.033 27.489 1.00 0.00 O +HETATM 5068 H1 HOH A1461 43.677 16.186 26.544 1.00 0.00 H +HETATM 5069 H2 HOH A1461 44.294 15.309 27.612 1.00 0.00 H +HETATM 5070 O HOH A1462 34.496 15.872 23.031 1.00 0.00 O +HETATM 5071 H1 HOH A1462 34.738 15.638 23.927 1.00 0.00 H +HETATM 5072 H2 HOH A1462 35.330 15.940 22.567 1.00 0.00 H +HETATM 5073 O HOH A1463 36.851 15.853 21.619 1.00 0.00 O +HETATM 5074 H1 HOH A1463 37.215 16.567 22.142 1.00 0.00 H +HETATM 5075 H2 HOH A1463 36.698 16.241 20.757 1.00 0.00 H +HETATM 5076 O HOH A1464 41.433 17.384 33.721 1.00 0.00 O +HETATM 5077 H1 HOH A1464 41.030 16.771 33.106 1.00 0.00 H +HETATM 5078 H2 HOH A1464 42.248 17.650 33.294 1.00 0.00 H +HETATM 5079 O HOH A1465 39.511 17.758 19.832 1.00 0.00 O +HETATM 5080 H1 HOH A1465 39.836 18.082 20.672 1.00 0.00 H +HETATM 5081 H2 HOH A1465 38.940 18.456 19.511 1.00 0.00 H +HETATM 5082 O HOH A1466 39.223 15.089 20.187 1.00 0.00 O +HETATM 5083 H1 HOH A1466 39.326 16.036 20.096 1.00 0.00 H +HETATM 5084 H2 HOH A1466 38.547 14.985 20.857 1.00 0.00 H +HETATM 5085 O HOH A1467 45.233 8.640 6.392 1.00 0.00 O +HETATM 5086 H1 HOH A1467 45.302 7.690 6.298 1.00 0.00 H +HETATM 5087 H2 HOH A1467 45.061 8.957 5.505 1.00 0.00 H +HETATM 5088 O HOH A1468 43.086 10.082 7.336 1.00 0.00 O +HETATM 5089 H1 HOH A1468 42.654 9.672 8.086 1.00 0.00 H +HETATM 5090 H2 HOH A1468 43.838 9.518 7.157 1.00 0.00 H +HETATM 5091 O HOH A1469 38.625 11.756 9.262 1.00 0.00 O +HETATM 5092 H1 HOH A1469 37.820 11.312 9.528 1.00 0.00 H +HETATM 5093 H2 HOH A1469 38.340 12.631 8.998 1.00 0.00 H +HETATM 5094 O HOH A1470 38.312 14.188 7.911 1.00 0.00 O +HETATM 5095 H1 HOH A1470 39.248 14.230 7.718 1.00 0.00 H +HETATM 5096 H2 HOH A1470 37.899 14.035 7.061 1.00 0.00 H +HETATM 5097 O HOH A1471 35.319 8.656 8.130 1.00 0.00 O +HETATM 5098 H1 HOH A1471 35.485 7.716 8.202 1.00 0.00 H +HETATM 5099 H2 HOH A1471 35.301 8.824 7.187 1.00 0.00 H +HETATM 5100 O HOH A1472 44.104 18.334 5.162 1.00 0.00 O +HETATM 5101 H1 HOH A1472 43.570 18.062 4.416 1.00 0.00 H +HETATM 5102 H2 HOH A1472 44.408 17.514 5.551 1.00 0.00 H +HETATM 5103 O HOH A1473 43.487 12.778 7.106 1.00 0.00 O +HETATM 5104 H1 HOH A1473 43.368 11.832 7.184 1.00 0.00 H +HETATM 5105 H2 HOH A1473 44.274 12.964 7.617 1.00 0.00 H +HETATM 5106 O HOH A1474 44.214 6.205 8.627 1.00 0.00 O +HETATM 5107 H1 HOH A1474 44.639 5.704 9.323 1.00 0.00 H +HETATM 5108 H2 HOH A1474 44.742 6.028 7.848 1.00 0.00 H +HETATM 5109 O HOH A1475 40.420 6.577 4.182 1.00 0.00 O +HETATM 5110 H1 HOH A1475 40.528 7.412 4.638 1.00 0.00 H +HETATM 5111 H2 HOH A1475 39.472 6.473 4.094 1.00 0.00 H +HETATM 5112 O HOH A1476 35.944 5.975 8.587 1.00 0.00 O +HETATM 5113 H1 HOH A1476 36.729 6.081 9.124 1.00 0.00 H +HETATM 5114 H2 HOH A1476 35.250 5.776 9.215 1.00 0.00 H +HETATM 5115 O HOH A1477 39.952 7.532 8.178 1.00 0.00 O +HETATM 5116 H1 HOH A1477 40.533 8.126 8.654 1.00 0.00 H +HETATM 5117 H2 HOH A1477 40.528 6.836 7.862 1.00 0.00 H +HETATM 5118 O HOH A1478 44.935 12.080 3.272 1.00 0.00 O +HETATM 5119 H1 HOH A1478 45.668 12.560 2.887 1.00 0.00 H +HETATM 5120 H2 HOH A1478 44.418 12.750 3.719 1.00 0.00 H +HETATM 5121 O HOH A1479 40.755 11.358 10.871 1.00 0.00 O +HETATM 5122 H1 HOH A1479 40.754 12.224 11.279 1.00 0.00 H +HETATM 5123 H2 HOH A1479 40.025 11.384 10.253 1.00 0.00 H +HETATM 5124 O HOH A1480 36.227 6.386 11.906 1.00 0.00 O +HETATM 5125 H1 HOH A1480 36.999 6.396 11.341 1.00 0.00 H +HETATM 5126 H2 HOH A1480 36.581 6.335 12.794 1.00 0.00 H +HETATM 5127 O HOH A1481 40.365 13.830 11.915 1.00 0.00 O +HETATM 5128 H1 HOH A1481 40.900 14.606 11.749 1.00 0.00 H +HETATM 5129 H2 HOH A1481 39.502 14.054 11.568 1.00 0.00 H +HETATM 5130 O HOH A1482 47.105 15.639 7.701 1.00 0.00 O +HETATM 5131 H1 HOH A1482 47.541 16.326 7.196 1.00 0.00 H +HETATM 5132 H2 HOH A1482 47.024 16.004 8.582 1.00 0.00 H +HETATM 5133 O HOH A1483 47.178 11.688 10.035 1.00 0.00 O +HETATM 5134 H1 HOH A1483 47.142 10.956 9.419 1.00 0.00 H +HETATM 5135 H2 HOH A1483 48.109 11.790 10.232 1.00 0.00 H +HETATM 5136 O HOH A1484 44.303 9.511 3.917 1.00 0.00 O +HETATM 5137 H1 HOH A1484 43.379 9.644 4.130 1.00 0.00 H +HETATM 5138 H2 HOH A1484 44.610 10.371 3.631 1.00 0.00 H +HETATM 5139 O HOH A1485 39.447 8.789 5.840 1.00 0.00 O +HETATM 5140 H1 HOH A1485 38.739 8.327 5.391 1.00 0.00 H +HETATM 5141 H2 HOH A1485 39.549 8.323 6.670 1.00 0.00 H +HETATM 5142 O HOH A1486 40.998 13.760 7.549 1.00 0.00 O +HETATM 5143 H1 HOH A1486 40.598 12.917 7.337 1.00 0.00 H +HETATM 5144 H2 HOH A1486 41.938 13.610 7.451 1.00 0.00 H +HETATM 5145 O HOH A1487 38.252 6.489 10.056 1.00 0.00 O +HETATM 5146 H1 HOH A1487 38.742 6.825 9.306 1.00 0.00 H +HETATM 5147 H2 HOH A1487 38.834 6.625 10.803 1.00 0.00 H +HETATM 5148 O HOH A1488 40.688 13.130 14.535 1.00 0.00 O +HETATM 5149 H1 HOH A1488 39.791 13.237 14.853 1.00 0.00 H +HETATM 5150 H2 HOH A1488 40.633 13.318 13.598 1.00 0.00 H +HETATM 5151 O HOH A1489 39.591 9.821 12.947 1.00 0.00 O +HETATM 5152 H1 HOH A1489 38.856 10.410 13.120 1.00 0.00 H +HETATM 5153 H2 HOH A1489 40.092 10.259 12.259 1.00 0.00 H +HETATM 5154 O HOH A1490 44.821 15.964 6.192 1.00 0.00 O +HETATM 5155 H1 HOH A1490 45.675 15.705 6.539 1.00 0.00 H +HETATM 5156 H2 HOH A1490 44.577 15.253 5.600 1.00 0.00 H +HETATM 5157 O HOH A1491 42.192 15.123 15.721 1.00 0.00 O +HETATM 5158 H1 HOH A1491 41.959 15.788 15.074 1.00 0.00 H +HETATM 5159 H2 HOH A1491 41.702 14.346 15.453 1.00 0.00 H +HETATM 5160 O HOH A1492 35.781 8.071 2.854 1.00 0.00 O +HETATM 5161 H1 HOH A1492 35.835 8.152 1.902 1.00 0.00 H +HETATM 5162 H2 HOH A1492 34.866 8.262 3.059 1.00 0.00 H +HETATM 5163 O HOH A1493 34.233 12.091 10.173 1.00 0.00 O +HETATM 5164 H1 HOH A1493 33.614 11.541 9.694 1.00 0.00 H +HETATM 5165 H2 HOH A1493 35.071 11.636 10.091 1.00 0.00 H +HETATM 5166 O HOH A1494 37.660 13.195 5.315 1.00 0.00 O +HETATM 5167 H1 HOH A1494 37.031 13.400 4.624 1.00 0.00 H +HETATM 5168 H2 HOH A1494 38.480 13.026 4.850 1.00 0.00 H +HETATM 5169 O HOH A1495 45.740 15.325 12.492 1.00 0.00 O +HETATM 5170 H1 HOH A1495 46.134 14.935 13.273 1.00 0.00 H +HETATM 5171 H2 HOH A1495 45.357 16.146 12.802 1.00 0.00 H +HETATM 5172 O HOH A1496 40.978 15.080 4.340 1.00 0.00 O +HETATM 5173 H1 HOH A1496 40.681 14.173 4.272 1.00 0.00 H +HETATM 5174 H2 HOH A1496 40.227 15.552 4.701 1.00 0.00 H +HETATM 5175 O HOH A1497 47.976 17.868 6.341 1.00 0.00 O +HETATM 5176 H1 HOH A1497 48.844 18.231 6.165 1.00 0.00 H +HETATM 5177 H2 HOH A1497 47.374 18.592 6.172 1.00 0.00 H +HETATM 5178 O HOH A1498 35.463 14.541 10.130 1.00 0.00 O +HETATM 5179 H1 HOH A1498 34.929 13.757 10.253 1.00 0.00 H +HETATM 5180 H2 HOH A1498 34.828 15.253 10.049 1.00 0.00 H +HETATM 5181 O HOH A1499 44.188 6.033 13.235 1.00 0.00 O +HETATM 5182 H1 HOH A1499 44.527 6.851 13.600 1.00 0.00 H +HETATM 5183 H2 HOH A1499 43.798 5.581 13.983 1.00 0.00 H +HETATM 5184 O HOH A1500 46.378 8.659 16.281 1.00 0.00 O +HETATM 5185 H1 HOH A1500 46.044 7.793 16.516 1.00 0.00 H +HETATM 5186 H2 HOH A1500 46.578 9.074 17.120 1.00 0.00 H +HETATM 5187 O HOH A1501 37.643 7.127 4.593 1.00 0.00 O +HETATM 5188 H1 HOH A1501 37.157 6.448 5.062 1.00 0.00 H +HETATM 5189 H2 HOH A1501 37.058 7.394 3.884 1.00 0.00 H +HETATM 5190 O HOH A1502 44.638 6.955 3.043 1.00 0.00 O +HETATM 5191 H1 HOH A1502 44.549 7.866 3.323 1.00 0.00 H +HETATM 5192 H2 HOH A1502 45.016 7.010 2.165 1.00 0.00 H +HETATM 5193 O HOH A1503 42.466 8.146 15.789 1.00 0.00 O +HETATM 5194 H1 HOH A1503 42.576 7.198 15.727 1.00 0.00 H +HETATM 5195 H2 HOH A1503 43.200 8.505 15.290 1.00 0.00 H +HETATM 5196 O HOH A1504 45.290 5.884 6.115 1.00 0.00 O +HETATM 5197 H1 HOH A1504 45.951 5.493 5.545 1.00 0.00 H +HETATM 5198 H2 HOH A1504 44.461 5.726 5.664 1.00 0.00 H +HETATM 5199 O HOH A1505 38.362 4.679 15.462 1.00 0.00 O +HETATM 5200 H1 HOH A1505 37.750 5.305 15.076 1.00 0.00 H +HETATM 5201 H2 HOH A1505 37.803 4.026 15.884 1.00 0.00 H +HETATM 5202 O HOH A1506 41.812 4.529 18.096 1.00 0.00 O +HETATM 5203 H1 HOH A1506 41.398 3.765 18.499 1.00 0.00 H +HETATM 5204 H2 HOH A1506 42.145 5.038 18.835 1.00 0.00 H +HETATM 5205 O HOH A1507 45.398 8.060 10.344 1.00 0.00 O +HETATM 5206 H1 HOH A1507 44.705 7.769 9.752 1.00 0.00 H +HETATM 5207 H2 HOH A1507 45.739 7.253 10.730 1.00 0.00 H +HETATM 5208 O HOH A1508 41.840 5.873 7.311 1.00 0.00 O +HETATM 5209 H1 HOH A1508 42.175 5.659 6.440 1.00 0.00 H +HETATM 5210 H2 HOH A1508 42.623 5.960 7.854 1.00 0.00 H +HETATM 5211 O HOH A1509 36.305 5.174 6.023 1.00 0.00 O +HETATM 5212 H1 HOH A1509 36.131 5.494 6.908 1.00 0.00 H +HETATM 5213 H2 HOH A1509 36.923 4.453 6.146 1.00 0.00 H +HETATM 5214 O HOH A1510 37.738 11.657 13.501 1.00 0.00 O +HETATM 5215 H1 HOH A1510 36.929 11.240 13.795 1.00 0.00 H +HETATM 5216 H2 HOH A1510 37.806 12.450 14.033 1.00 0.00 H +HETATM 5217 O HOH A1511 41.750 9.095 9.542 1.00 0.00 O +HETATM 5218 H1 HOH A1511 42.036 8.522 10.253 1.00 0.00 H +HETATM 5219 H2 HOH A1511 41.422 9.879 9.983 1.00 0.00 H +HETATM 5220 O HOH A1512 39.808 7.181 12.189 1.00 0.00 O +HETATM 5221 H1 HOH A1512 39.551 8.036 12.533 1.00 0.00 H +HETATM 5222 H2 HOH A1512 40.740 7.274 11.988 1.00 0.00 H +HETATM 5223 O HOH A1513 45.269 11.908 14.141 1.00 0.00 O +HETATM 5224 H1 HOH A1513 45.335 11.389 13.339 1.00 0.00 H +HETATM 5225 H2 HOH A1513 44.405 11.694 14.494 1.00 0.00 H +HETATM 5226 O HOH A1514 39.818 11.322 6.895 1.00 0.00 O +HETATM 5227 H1 HOH A1514 39.610 10.448 6.566 1.00 0.00 H +HETATM 5228 H2 HOH A1514 39.377 11.370 7.744 1.00 0.00 H +HETATM 5229 O HOH A1515 35.778 9.166 12.115 1.00 0.00 O +HETATM 5230 H1 HOH A1515 35.806 8.214 12.203 1.00 0.00 H +HETATM 5231 H2 HOH A1515 35.678 9.487 13.011 1.00 0.00 H +HETATM 5232 O HOH A1516 40.022 9.492 15.685 1.00 0.00 O +HETATM 5233 H1 HOH A1516 39.901 9.647 14.749 1.00 0.00 H +HETATM 5234 H2 HOH A1516 40.872 9.058 15.749 1.00 0.00 H +HETATM 5235 O HOH A1517 46.657 14.059 14.931 1.00 0.00 O +HETATM 5236 H1 HOH A1517 46.248 13.257 14.606 1.00 0.00 H +HETATM 5237 H2 HOH A1517 46.111 14.324 15.671 1.00 0.00 H +HETATM 5238 O HOH A1518 46.809 9.540 8.486 1.00 0.00 O +HETATM 5239 H1 HOH A1518 46.415 8.934 9.113 1.00 0.00 H +HETATM 5240 H2 HOH A1518 46.398 9.320 7.650 1.00 0.00 H +HETATM 5241 O HOH A1519 43.558 14.004 4.680 1.00 0.00 O +HETATM 5242 H1 HOH A1519 43.434 13.531 5.503 1.00 0.00 H +HETATM 5243 H2 HOH A1519 42.712 14.418 4.511 1.00 0.00 H +HETATM 5244 O HOH A1520 41.787 9.987 4.905 1.00 0.00 O +HETATM 5245 H1 HOH A1520 42.198 10.130 5.757 1.00 0.00 H +HETATM 5246 H2 HOH A1520 40.941 9.589 5.111 1.00 0.00 H +HETATM 5247 O HOH A1521 44.084 14.784 10.362 1.00 0.00 O +HETATM 5248 H1 HOH A1521 44.640 14.871 11.136 1.00 0.00 H +HETATM 5249 H2 HOH A1521 44.577 14.208 9.777 1.00 0.00 H +HETATM 5250 O HOH A1522 45.671 13.449 8.581 1.00 0.00 O +HETATM 5251 H1 HOH A1522 46.232 12.853 9.079 1.00 0.00 H +HETATM 5252 H2 HOH A1522 46.271 14.106 8.230 1.00 0.00 H +HETATM 5253 O HOH A1523 49.207 12.816 15.404 1.00 0.00 O +HETATM 5254 H1 HOH A1523 48.923 11.971 15.054 1.00 0.00 H +HETATM 5255 H2 HOH A1523 48.466 13.401 15.248 1.00 0.00 H +HETATM 5256 O HOH A1524 36.718 16.102 14.502 1.00 0.00 O +HETATM 5257 H1 HOH A1524 35.820 16.154 14.175 1.00 0.00 H +HETATM 5258 H2 HOH A1524 36.896 16.975 14.851 1.00 0.00 H +HETATM 5259 O HOH A1525 44.539 14.236 16.825 1.00 0.00 O +HETATM 5260 H1 HOH A1525 44.238 13.351 17.031 1.00 0.00 H +HETATM 5261 H2 HOH A1525 43.806 14.635 16.356 1.00 0.00 H +HETATM 5262 O HOH A1526 45.479 5.294 10.944 1.00 0.00 O +HETATM 5263 H1 HOH A1526 45.961 4.487 11.128 1.00 0.00 H +HETATM 5264 H2 HOH A1526 44.978 5.460 11.743 1.00 0.00 H +HETATM 5265 O HOH A1527 42.934 5.673 4.731 1.00 0.00 O +HETATM 5266 H1 HOH A1527 43.472 6.033 4.026 1.00 0.00 H +HETATM 5267 H2 HOH A1527 42.033 5.829 4.448 1.00 0.00 H +HETATM 5268 O HOH A1528 42.444 7.716 11.821 1.00 0.00 O +HETATM 5269 H1 HOH A1528 42.672 8.516 12.294 1.00 0.00 H +HETATM 5270 H2 HOH A1528 43.014 7.045 12.196 1.00 0.00 H +HETATM 5271 O HOH A1529 42.235 17.411 3.462 1.00 0.00 O +HETATM 5272 H1 HOH A1529 41.456 17.943 3.624 1.00 0.00 H +HETATM 5273 H2 HOH A1529 41.939 16.509 3.585 1.00 0.00 H +HETATM 5274 O HOH A1530 38.660 17.788 7.703 1.00 0.00 O +HETATM 5275 H1 HOH A1530 39.400 17.369 8.142 1.00 0.00 H +HETATM 5276 H2 HOH A1530 38.881 18.720 7.698 1.00 0.00 H +HETATM 5277 O HOH A1531 35.779 13.455 3.368 1.00 0.00 O +HETATM 5278 H1 HOH A1531 35.200 14.217 3.389 1.00 0.00 H +HETATM 5279 H2 HOH A1531 35.416 12.899 2.678 1.00 0.00 H +HETATM 5280 O HOH A1532 39.238 16.438 17.235 1.00 0.00 O +HETATM 5281 H1 HOH A1532 39.580 16.781 18.060 1.00 0.00 H +HETATM 5282 H2 HOH A1532 39.098 15.506 17.402 1.00 0.00 H +HETATM 5283 O HOH A1533 48.457 10.144 15.161 1.00 0.00 O +HETATM 5284 H1 HOH A1533 47.684 9.605 15.331 1.00 0.00 H +HETATM 5285 H2 HOH A1533 48.937 10.142 15.989 1.00 0.00 H +HETATM 5286 O HOH A1534 35.722 10.210 14.668 1.00 0.00 O +HETATM 5287 H1 HOH A1534 36.290 9.706 15.252 1.00 0.00 H +HETATM 5288 H2 HOH A1534 35.080 10.616 15.251 1.00 0.00 H +HETATM 5289 O HOH A1535 42.673 11.306 15.024 1.00 0.00 O +HETATM 5290 H1 HOH A1535 41.941 11.920 14.971 1.00 0.00 H +HETATM 5291 H2 HOH A1535 42.629 10.809 14.208 1.00 0.00 H +HETATM 5292 O HOH A1536 37.417 8.737 16.170 1.00 0.00 O +HETATM 5293 H1 HOH A1536 37.343 8.241 16.986 1.00 0.00 H +HETATM 5294 H2 HOH A1536 38.342 8.980 16.121 1.00 0.00 H +HETATM 5295 O HOH A1537 40.623 5.303 14.085 1.00 0.00 O +HETATM 5296 H1 HOH A1537 39.841 4.954 14.512 1.00 0.00 H +HETATM 5297 H2 HOH A1537 40.285 5.855 13.379 1.00 0.00 H +HETATM 5298 O HOH A1538 42.784 10.395 12.455 1.00 0.00 O +HETATM 5299 H1 HOH A1538 43.659 10.535 12.094 1.00 0.00 H +HETATM 5300 H2 HOH A1538 42.198 10.840 11.844 1.00 0.00 H +HETATM 5301 O HOH A1539 44.816 8.557 14.069 1.00 0.00 O +HETATM 5302 H1 HOH A1539 45.157 9.179 13.426 1.00 0.00 H +HETATM 5303 H2 HOH A1539 45.395 8.652 14.825 1.00 0.00 H +HETATM 5304 O HOH A1540 45.426 10.387 11.779 1.00 0.00 O +HETATM 5305 H1 HOH A1540 45.439 9.572 11.277 1.00 0.00 H +HETATM 5306 H2 HOH A1540 46.011 10.973 11.298 1.00 0.00 H +HETATM 5307 O HOH A1541 41.297 16.859 13.768 1.00 0.00 O +HETATM 5308 H1 HOH A1541 40.363 16.811 13.565 1.00 0.00 H +HETATM 5309 H2 HOH A1541 41.734 16.692 12.933 1.00 0.00 H +HETATM 5310 O HOH A1542 42.793 5.367 15.647 1.00 0.00 O +HETATM 5311 H1 HOH A1542 42.518 4.939 16.458 1.00 0.00 H +HETATM 5312 H2 HOH A1542 42.047 5.266 15.057 1.00 0.00 H +HETATM 5313 O HOH A1543 45.173 6.290 16.857 1.00 0.00 O +HETATM 5314 H1 HOH A1543 44.440 5.853 16.423 1.00 0.00 H +HETATM 5315 H2 HOH A1543 45.182 5.921 17.741 1.00 0.00 H +HETATM 5316 O HOH A1544 44.709 17.804 12.891 1.00 0.00 O +HETATM 5317 H1 HOH A1544 44.619 18.524 13.515 1.00 0.00 H +HETATM 5318 H2 HOH A1544 44.594 18.215 12.033 1.00 0.00 H +HETATM 5319 O HOH A1545 35.272 14.371 7.294 1.00 0.00 O +HETATM 5320 H1 HOH A1545 35.398 13.444 7.092 1.00 0.00 H +HETATM 5321 H2 HOH A1545 35.628 14.474 8.176 1.00 0.00 H +HETATM 5322 O HOH A1546 40.266 12.449 4.461 1.00 0.00 O +HETATM 5323 H1 HOH A1546 40.125 12.092 5.338 1.00 0.00 H +HETATM 5324 H2 HOH A1546 40.853 11.821 4.039 1.00 0.00 H +HETATM 5325 O HOH A1547 33.987 16.810 9.489 1.00 0.00 O +HETATM 5326 H1 HOH A1547 33.800 17.183 10.351 1.00 0.00 H +HETATM 5327 H2 HOH A1547 34.681 17.366 9.133 1.00 0.00 H +HETATM 5328 O HOH A1548 35.298 9.265 5.453 1.00 0.00 O +HETATM 5329 H1 HOH A1548 34.445 9.180 5.028 1.00 0.00 H +HETATM 5330 H2 HOH A1548 35.920 8.918 4.814 1.00 0.00 H +HETATM 5331 O HOH A1549 36.380 10.453 9.872 1.00 0.00 O +HETATM 5332 H1 HOH A1549 36.240 10.018 10.714 1.00 0.00 H +HETATM 5333 H2 HOH A1549 36.084 9.816 9.222 1.00 0.00 H +HETATM 5334 O HOH A1550 36.758 6.650 14.558 1.00 0.00 O +HETATM 5335 H1 HOH A1550 35.811 6.649 14.696 1.00 0.00 H +HETATM 5336 H2 HOH A1550 37.067 7.427 15.025 1.00 0.00 H +HETATM 5337 O HOH A1551 38.083 13.794 15.165 1.00 0.00 O +HETATM 5338 H1 HOH A1551 38.142 13.834 16.119 1.00 0.00 H +HETATM 5339 H2 HOH A1551 37.622 14.595 14.919 1.00 0.00 H +HETATM 5340 O HOH A1552 41.814 16.026 11.195 1.00 0.00 O +HETATM 5341 H1 HOH A1552 41.395 16.301 10.380 1.00 0.00 H +HETATM 5342 H2 HOH A1552 42.630 15.611 10.917 1.00 0.00 H +HETATM 5343 O HOH A1553 38.768 16.674 12.630 1.00 0.00 O +HETATM 5344 H1 HOH A1553 38.075 16.454 13.253 1.00 0.00 H +HETATM 5345 H2 HOH A1553 38.587 16.126 11.867 1.00 0.00 H +HETATM 5346 O HOH A1554 38.123 14.897 10.618 1.00 0.00 O +HETATM 5347 H1 HOH A1554 37.178 14.749 10.664 1.00 0.00 H +HETATM 5348 H2 HOH A1554 38.326 14.861 9.684 1.00 0.00 H +HETATM 5349 O HOH A1555 40.891 16.371 8.578 1.00 0.00 O +HETATM 5350 H1 HOH A1555 40.877 15.488 8.211 1.00 0.00 H +HETATM 5351 H2 HOH A1555 41.780 16.686 8.411 1.00 0.00 H +HETATM 5352 O HOH A1556 43.603 16.762 8.493 1.00 0.00 O +HETATM 5353 H1 HOH A1556 44.019 16.546 7.659 1.00 0.00 H +HETATM 5354 H2 HOH A1556 43.859 16.051 9.081 1.00 0.00 H +HETATM 5355 O HOH A1557 36.014 16.069 5.249 1.00 0.00 O +HETATM 5356 H1 HOH A1557 35.754 15.524 5.991 1.00 0.00 H +HETATM 5357 H2 HOH A1557 35.306 15.964 4.614 1.00 0.00 H +HETATM 5358 O HOH A1558 42.206 18.577 15.682 1.00 0.00 O +HETATM 5359 H1 HOH A1558 41.886 17.947 15.036 1.00 0.00 H +HETATM 5360 H2 HOH A1558 43.017 18.917 15.303 1.00 0.00 H +HETATM 5361 O HOH A1559 27.561 43.502 60.982 1.00 0.00 O +HETATM 5362 H1 HOH A1559 27.394 42.560 61.015 1.00 0.00 H +HETATM 5363 H2 HOH A1559 27.442 43.734 60.061 1.00 0.00 H +HETATM 5364 O HOH A1560 25.924 45.025 62.651 1.00 0.00 O +HETATM 5365 H1 HOH A1560 25.734 44.441 63.386 1.00 0.00 H +HETATM 5366 H2 HOH A1560 26.494 44.512 62.078 1.00 0.00 H +HETATM 5367 O HOH A1561 20.159 45.641 63.352 1.00 0.00 O +HETATM 5368 H1 HOH A1561 19.401 45.099 63.570 1.00 0.00 H +HETATM 5369 H2 HOH A1561 20.516 45.906 64.200 1.00 0.00 H +HETATM 5370 O HOH A1562 30.900 49.234 61.148 1.00 0.00 O +HETATM 5371 H1 HOH A1562 30.049 48.818 61.284 1.00 0.00 H +HETATM 5372 H2 HOH A1562 31.215 49.431 62.030 1.00 0.00 H +HETATM 5373 O HOH A1563 20.268 49.141 61.985 1.00 0.00 O +HETATM 5374 H1 HOH A1563 20.908 48.920 62.662 1.00 0.00 H +HETATM 5375 H2 HOH A1563 20.743 49.026 61.162 1.00 0.00 H +HETATM 5376 O HOH A1564 19.967 40.710 56.126 1.00 0.00 O +HETATM 5377 H1 HOH A1564 19.119 41.000 56.462 1.00 0.00 H +HETATM 5378 H2 HOH A1564 19.789 40.442 55.225 1.00 0.00 H +HETATM 5379 O HOH A1565 17.003 42.801 61.805 1.00 0.00 O +HETATM 5380 H1 HOH A1565 16.993 41.888 61.517 1.00 0.00 H +HETATM 5381 H2 HOH A1565 17.181 43.302 61.009 1.00 0.00 H +HETATM 5382 O HOH A1566 25.279 47.634 62.542 1.00 0.00 O +HETATM 5383 H1 HOH A1566 25.418 46.687 62.545 1.00 0.00 H +HETATM 5384 H2 HOH A1566 25.984 47.981 63.088 1.00 0.00 H +HETATM 5385 O HOH A1567 18.289 39.583 66.451 1.00 0.00 O +HETATM 5386 H1 HOH A1567 18.257 38.700 66.819 1.00 0.00 H +HETATM 5387 H2 HOH A1567 17.540 40.033 66.841 1.00 0.00 H +HETATM 5388 O HOH A1568 26.285 40.914 63.479 1.00 0.00 O +HETATM 5389 H1 HOH A1568 26.793 40.241 63.931 1.00 0.00 H +HETATM 5390 H2 HOH A1568 26.616 40.902 62.581 1.00 0.00 H +HETATM 5391 O HOH A1569 22.002 39.323 57.175 1.00 0.00 O +HETATM 5392 H1 HOH A1569 22.722 39.942 57.295 1.00 0.00 H +HETATM 5393 H2 HOH A1569 21.289 39.851 56.817 1.00 0.00 H +HETATM 5394 O HOH A1570 30.788 38.928 59.042 1.00 0.00 O +HETATM 5395 H1 HOH A1570 30.940 38.212 59.659 1.00 0.00 H +HETATM 5396 H2 HOH A1570 31.337 39.642 59.364 1.00 0.00 H +HETATM 5397 O HOH A1571 18.502 40.585 63.856 1.00 0.00 O +HETATM 5398 H1 HOH A1571 19.182 41.222 64.076 1.00 0.00 H +HETATM 5399 H2 HOH A1571 18.277 40.177 64.692 1.00 0.00 H +HETATM 5400 O HOH A1572 22.901 42.879 63.200 1.00 0.00 O +HETATM 5401 H1 HOH A1572 23.599 43.302 63.701 1.00 0.00 H +HETATM 5402 H2 HOH A1572 23.068 41.942 63.301 1.00 0.00 H +HETATM 5403 O HOH A1573 34.039 39.880 67.142 1.00 0.00 O +HETATM 5404 H1 HOH A1573 34.099 40.352 67.973 1.00 0.00 H +HETATM 5405 H2 HOH A1573 33.388 40.368 66.637 1.00 0.00 H +HETATM 5406 O HOH A1574 20.420 36.823 66.095 1.00 0.00 O +HETATM 5407 H1 HOH A1574 20.726 37.706 65.887 1.00 0.00 H +HETATM 5408 H2 HOH A1574 20.271 36.414 65.242 1.00 0.00 H +HETATM 5409 O HOH A1575 28.100 46.939 59.029 1.00 0.00 O +HETATM 5410 H1 HOH A1575 27.494 47.472 58.516 1.00 0.00 H +HETATM 5411 H2 HOH A1575 28.142 47.375 59.880 1.00 0.00 H +HETATM 5412 O HOH A1576 21.526 46.748 65.522 1.00 0.00 O +HETATM 5413 H1 HOH A1576 20.794 47.284 65.828 1.00 0.00 H +HETATM 5414 H2 HOH A1576 21.982 47.303 64.891 1.00 0.00 H +HETATM 5415 O HOH A1577 30.285 41.090 62.756 1.00 0.00 O +HETATM 5416 H1 HOH A1577 29.948 41.434 63.583 1.00 0.00 H +HETATM 5417 H2 HOH A1577 30.861 41.779 62.426 1.00 0.00 H +HETATM 5418 O HOH A1578 20.898 39.505 65.629 1.00 0.00 O +HETATM 5419 H1 HOH A1578 21.355 40.256 66.006 1.00 0.00 H +HETATM 5420 H2 HOH A1578 19.995 39.597 65.933 1.00 0.00 H +HETATM 5421 O HOH A1579 19.297 48.216 65.967 1.00 0.00 O +HETATM 5422 H1 HOH A1579 18.489 48.042 66.450 1.00 0.00 H +HETATM 5423 H2 HOH A1579 19.027 48.785 65.247 1.00 0.00 H +HETATM 5424 O HOH A1580 17.173 47.336 55.724 1.00 0.00 O +HETATM 5425 H1 HOH A1580 16.930 47.923 55.008 1.00 0.00 H +HETATM 5426 H2 HOH A1580 17.413 47.920 56.442 1.00 0.00 H +HETATM 5427 O HOH A1581 32.365 39.525 63.719 1.00 0.00 O +HETATM 5428 H1 HOH A1581 31.630 39.913 63.244 1.00 0.00 H +HETATM 5429 H2 HOH A1581 32.431 40.043 64.522 1.00 0.00 H +HETATM 5430 O HOH A1582 23.561 37.860 62.267 1.00 0.00 O +HETATM 5431 H1 HOH A1582 23.650 37.131 61.654 1.00 0.00 H +HETATM 5432 H2 HOH A1582 22.621 37.920 62.434 1.00 0.00 H +HETATM 5433 O HOH A1583 31.886 48.475 58.758 1.00 0.00 O +HETATM 5434 H1 HOH A1583 32.831 48.623 58.788 1.00 0.00 H +HETATM 5435 H2 HOH A1583 31.555 48.877 59.562 1.00 0.00 H +HETATM 5436 O HOH A1584 29.198 46.557 65.499 1.00 0.00 O +HETATM 5437 H1 HOH A1584 29.837 46.252 64.855 1.00 0.00 H +HETATM 5438 H2 HOH A1584 29.727 46.858 66.237 1.00 0.00 H +HETATM 5439 O HOH A1585 27.225 44.423 58.411 1.00 0.00 O +HETATM 5440 H1 HOH A1585 26.281 44.577 58.402 1.00 0.00 H +HETATM 5441 H2 HOH A1585 27.608 45.290 58.548 1.00 0.00 H +HETATM 5442 O HOH A1586 27.530 40.446 56.689 1.00 0.00 O +HETATM 5443 H1 HOH A1586 26.768 40.818 56.245 1.00 0.00 H +HETATM 5444 H2 HOH A1586 28.045 41.205 56.960 1.00 0.00 H +HETATM 5445 O HOH A1587 32.668 43.699 64.708 1.00 0.00 O +HETATM 5446 H1 HOH A1587 32.058 44.427 64.588 1.00 0.00 H +HETATM 5447 H2 HOH A1587 33.425 44.090 65.145 1.00 0.00 H +HETATM 5448 O HOH A1588 30.669 46.062 59.228 1.00 0.00 O +HETATM 5449 H1 HOH A1588 31.168 46.868 59.099 1.00 0.00 H +HETATM 5450 H2 HOH A1588 29.768 46.301 59.010 1.00 0.00 H +HETATM 5451 O HOH A1589 29.542 41.783 65.307 1.00 0.00 O +HETATM 5452 H1 HOH A1589 29.035 42.580 65.464 1.00 0.00 H +HETATM 5453 H2 HOH A1589 29.220 41.162 65.960 1.00 0.00 H +HETATM 5454 O HOH A1590 23.043 43.866 60.616 1.00 0.00 O +HETATM 5455 H1 HOH A1590 22.563 43.303 60.008 1.00 0.00 H +HETATM 5456 H2 HOH A1590 22.988 43.411 61.457 1.00 0.00 H +HETATM 5457 O HOH A1591 22.609 48.052 63.284 1.00 0.00 O +HETATM 5458 H1 HOH A1591 22.374 47.338 62.692 1.00 0.00 H +HETATM 5459 H2 HOH A1591 23.558 48.138 63.192 1.00 0.00 H +HETATM 5460 O HOH A1592 20.449 42.426 64.459 1.00 0.00 O +HETATM 5461 H1 HOH A1592 21.169 42.698 63.890 1.00 0.00 H +HETATM 5462 H2 HOH A1592 20.858 42.286 65.313 1.00 0.00 H +HETATM 5463 O HOH A1593 28.816 45.806 55.486 1.00 0.00 O +HETATM 5464 H1 HOH A1593 29.543 45.197 55.359 1.00 0.00 H +HETATM 5465 H2 HOH A1593 29.226 46.598 55.835 1.00 0.00 H +HETATM 5466 O HOH A1594 32.274 35.028 53.036 1.00 0.00 O +HETATM 5467 H1 HOH A1594 32.673 35.846 52.741 1.00 0.00 H +HETATM 5468 H2 HOH A1594 32.164 34.513 52.237 1.00 0.00 H +HETATM 5469 O HOH A1595 19.521 44.561 58.042 1.00 0.00 O +HETATM 5470 H1 HOH A1595 20.070 45.290 58.331 1.00 0.00 H +HETATM 5471 H2 HOH A1595 19.320 44.760 57.127 1.00 0.00 H +HETATM 5472 O HOH A1596 16.448 45.922 64.112 1.00 0.00 O +HETATM 5473 H1 HOH A1596 16.379 46.074 63.169 1.00 0.00 H +HETATM 5474 H2 HOH A1596 17.138 45.265 64.199 1.00 0.00 H +HETATM 5475 O HOH A1597 17.872 48.181 60.540 1.00 0.00 O +HETATM 5476 H1 HOH A1597 18.673 48.507 60.950 1.00 0.00 H +HETATM 5477 H2 HOH A1597 17.941 48.457 59.626 1.00 0.00 H +HETATM 5478 O HOH A1598 33.773 52.969 55.260 1.00 0.00 O +HETATM 5479 H1 HOH A1598 33.394 52.289 54.702 1.00 0.00 H +HETATM 5480 H2 HOH A1598 34.286 52.488 55.908 1.00 0.00 H +HETATM 5481 O HOH A1599 16.329 48.337 65.346 1.00 0.00 O +HETATM 5482 H1 HOH A1599 16.369 47.465 64.953 1.00 0.00 H +HETATM 5483 H2 HOH A1599 16.900 48.874 64.796 1.00 0.00 H +HETATM 5484 O HOH A1600 21.028 38.447 63.052 1.00 0.00 O +HETATM 5485 H1 HOH A1600 20.539 39.002 62.445 1.00 0.00 H +HETATM 5486 H2 HOH A1600 20.990 38.914 63.887 1.00 0.00 H +HETATM 5487 O HOH A1601 23.819 37.273 57.760 1.00 0.00 O +HETATM 5488 H1 HOH A1601 23.141 37.944 57.678 1.00 0.00 H +HETATM 5489 H2 HOH A1601 23.643 36.666 57.041 1.00 0.00 H +HETATM 5490 O HOH A1602 23.693 37.961 65.108 1.00 0.00 O +HETATM 5491 H1 HOH A1602 23.322 38.820 64.904 1.00 0.00 H +HETATM 5492 H2 HOH A1602 23.910 37.586 64.255 1.00 0.00 H +HETATM 5493 O HOH A1603 21.886 42.938 58.261 1.00 0.00 O +HETATM 5494 H1 HOH A1603 20.934 43.028 58.291 1.00 0.00 H +HETATM 5495 H2 HOH A1603 22.170 43.596 57.628 1.00 0.00 H +HETATM 5496 O HOH A1604 28.980 42.650 57.293 1.00 0.00 O +HETATM 5497 H1 HOH A1604 28.397 43.304 57.678 1.00 0.00 H +HETATM 5498 H2 HOH A1604 29.024 42.884 56.366 1.00 0.00 H +HETATM 5499 O HOH A1605 26.853 40.856 60.813 1.00 0.00 O +HETATM 5500 H1 HOH A1605 25.954 40.574 60.640 1.00 0.00 H +HETATM 5501 H2 HOH A1605 27.393 40.273 60.280 1.00 0.00 H +HETATM 5502 O HOH A1606 16.303 37.029 62.485 1.00 0.00 O +HETATM 5503 H1 HOH A1606 15.986 37.759 63.015 1.00 0.00 H +HETATM 5504 H2 HOH A1606 16.627 36.393 63.123 1.00 0.00 H +HETATM 5505 O HOH A1607 17.030 40.752 52.337 1.00 0.00 O +HETATM 5506 H1 HOH A1607 16.758 41.269 53.096 1.00 0.00 H +HETATM 5507 H2 HOH A1607 16.234 40.657 51.814 1.00 0.00 H +HETATM 5508 O HOH A1608 25.451 43.195 64.664 1.00 0.00 O +HETATM 5509 H1 HOH A1608 25.127 42.831 65.488 1.00 0.00 H +HETATM 5510 H2 HOH A1608 25.835 42.447 64.207 1.00 0.00 H +HETATM 5511 O HOH A1609 23.639 40.326 63.582 1.00 0.00 O +HETATM 5512 H1 HOH A1609 23.587 39.582 62.982 1.00 0.00 H +HETATM 5513 H2 HOH A1609 24.572 40.535 63.625 1.00 0.00 H +HETATM 5514 O HOH A1610 19.472 40.009 61.413 1.00 0.00 O +HETATM 5515 H1 HOH A1610 19.002 40.311 62.190 1.00 0.00 H +HETATM 5516 H2 HOH A1610 18.884 39.371 61.010 1.00 0.00 H +HETATM 5517 O HOH A1611 25.230 41.358 55.608 1.00 0.00 O +HETATM 5518 H1 HOH A1611 24.787 41.213 56.444 1.00 0.00 H +HETATM 5519 H2 HOH A1611 24.697 42.020 55.166 1.00 0.00 H +HETATM 5520 O HOH A1612 27.639 38.933 64.751 1.00 0.00 O +HETATM 5521 H1 HOH A1612 28.113 39.356 65.467 1.00 0.00 H +HETATM 5522 H2 HOH A1612 27.267 38.143 65.143 1.00 0.00 H +HETATM 5523 O HOH A1613 23.517 43.173 54.504 1.00 0.00 O +HETATM 5524 H1 HOH A1613 22.842 42.700 54.017 1.00 0.00 H +HETATM 5525 H2 HOH A1613 23.972 43.691 53.840 1.00 0.00 H +HETATM 5526 O HOH A1614 24.545 41.709 66.732 1.00 0.00 O +HETATM 5527 H1 HOH A1614 24.939 40.859 66.930 1.00 0.00 H +HETATM 5528 H2 HOH A1614 23.607 41.576 66.868 1.00 0.00 H +HETATM 5529 O HOH A1615 17.860 38.107 60.441 1.00 0.00 O +HETATM 5530 H1 HOH A1615 17.436 37.450 60.994 1.00 0.00 H +HETATM 5531 H2 HOH A1615 18.199 37.609 59.697 1.00 0.00 H +HETATM 5532 O HOH A1616 21.681 41.888 66.931 1.00 0.00 O +HETATM 5533 H1 HOH A1616 21.315 41.834 67.814 1.00 0.00 H +HETATM 5534 H2 HOH A1616 21.966 42.798 66.846 1.00 0.00 H +HETATM 5535 O HOH A1617 21.258 46.724 57.614 1.00 0.00 O +HETATM 5536 H1 HOH A1617 20.701 46.982 56.880 1.00 0.00 H +HETATM 5537 H2 HOH A1617 21.892 46.117 57.232 1.00 0.00 H +HETATM 5538 O HOH A1618 31.155 45.813 63.762 1.00 0.00 O +HETATM 5539 H1 HOH A1618 32.000 46.069 63.393 1.00 0.00 H +HETATM 5540 H2 HOH A1618 30.630 45.558 63.003 1.00 0.00 H +HETATM 5541 O HOH A1619 26.054 38.017 56.310 1.00 0.00 O +HETATM 5542 H1 HOH A1619 25.340 37.740 56.884 1.00 0.00 H +HETATM 5543 H2 HOH A1619 26.356 38.844 56.685 1.00 0.00 H +HETATM 5544 O HOH A1620 29.317 42.183 54.460 1.00 0.00 O +HETATM 5545 H1 HOH A1620 30.124 42.692 54.532 1.00 0.00 H +HETATM 5546 H2 HOH A1620 29.608 41.271 54.461 1.00 0.00 H +HETATM 5547 O HOH A1621 21.901 46.196 61.435 1.00 0.00 O +HETATM 5548 H1 HOH A1621 22.333 45.382 61.179 1.00 0.00 H +HETATM 5549 H2 HOH A1621 21.204 45.921 62.030 1.00 0.00 H +HETATM 5550 O HOH A1622 26.072 48.213 57.660 1.00 0.00 O +HETATM 5551 H1 HOH A1622 25.940 49.117 57.374 1.00 0.00 H +HETATM 5552 H2 HOH A1622 25.488 48.112 58.411 1.00 0.00 H +HETATM 5553 O HOH A1623 31.015 44.313 54.856 1.00 0.00 O +HETATM 5554 H1 HOH A1623 31.199 44.711 54.006 1.00 0.00 H +HETATM 5555 H2 HOH A1623 31.680 44.677 55.440 1.00 0.00 H +HETATM 5556 O HOH A1624 28.605 47.803 61.653 1.00 0.00 O +HETATM 5557 H1 HOH A1624 28.908 46.903 61.777 1.00 0.00 H +HETATM 5558 H2 HOH A1624 28.147 48.016 62.466 1.00 0.00 H +HETATM 5559 O HOH A1625 24.531 47.830 59.860 1.00 0.00 O +HETATM 5560 H1 HOH A1625 24.835 47.823 60.768 1.00 0.00 H +HETATM 5561 H2 HOH A1625 23.618 48.109 59.915 1.00 0.00 H +HETATM 5562 O HOH A1626 16.714 42.592 54.364 1.00 0.00 O +HETATM 5563 H1 HOH A1626 17.645 42.807 54.317 1.00 0.00 H +HETATM 5564 H2 HOH A1626 16.279 43.301 53.890 1.00 0.00 H +HETATM 5565 O HOH A1627 24.614 45.211 58.792 1.00 0.00 O +HETATM 5566 H1 HOH A1627 24.637 46.101 59.144 1.00 0.00 H +HETATM 5567 H2 HOH A1627 24.143 44.703 59.453 1.00 0.00 H +HETATM 5568 O HOH A1628 20.855 35.980 59.783 1.00 0.00 O +HETATM 5569 H1 HOH A1628 20.256 35.258 59.972 1.00 0.00 H +HETATM 5570 H2 HOH A1628 20.360 36.556 59.201 1.00 0.00 H +HETATM 5571 O HOH A1629 27.493 48.230 64.153 1.00 0.00 O +HETATM 5572 H1 HOH A1629 28.004 47.571 64.622 1.00 0.00 H +HETATM 5573 H2 HOH A1629 27.449 48.973 64.756 1.00 0.00 H +HETATM 5574 O HOH A1630 32.820 50.811 53.812 1.00 0.00 O +HETATM 5575 H1 HOH A1630 32.006 50.350 54.018 1.00 0.00 H +HETATM 5576 H2 HOH A1630 32.785 50.946 52.865 1.00 0.00 H +HETATM 5577 O HOH A1631 30.706 47.703 56.350 1.00 0.00 O +HETATM 5578 H1 HOH A1631 30.942 48.156 57.159 1.00 0.00 H +HETATM 5579 H2 HOH A1631 31.381 47.032 56.244 1.00 0.00 H +HETATM 5580 O HOH A1632 19.333 45.660 55.502 1.00 0.00 O +HETATM 5581 H1 HOH A1632 18.559 46.223 55.504 1.00 0.00 H +HETATM 5582 H2 HOH A1632 19.990 46.158 55.016 1.00 0.00 H +HETATM 5583 O HOH A1633 29.000 39.727 67.002 1.00 0.00 O +HETATM 5584 H1 HOH A1633 29.532 38.943 66.863 1.00 0.00 H +HETATM 5585 H2 HOH A1633 28.654 39.628 67.888 1.00 0.00 H +HETATM 5586 O HOH A1634 31.434 38.108 56.489 1.00 0.00 O +HETATM 5587 H1 HOH A1634 30.821 38.550 55.902 1.00 0.00 H +HETATM 5588 H2 HOH A1634 31.110 38.306 57.367 1.00 0.00 H +HETATM 5589 O HOH A1635 23.944 41.114 57.965 1.00 0.00 O +HETATM 5590 H1 HOH A1635 23.250 41.731 58.197 1.00 0.00 H +HETATM 5591 H2 HOH A1635 24.224 40.743 58.802 1.00 0.00 H +HETATM 5592 O HOH A1636 25.313 39.055 67.029 1.00 0.00 O +HETATM 5593 H1 HOH A1636 24.664 38.689 66.428 1.00 0.00 H +HETATM 5594 H2 HOH A1636 25.993 38.383 67.085 1.00 0.00 H +HETATM 5595 O HOH A1637 28.103 39.201 59.041 1.00 0.00 O +HETATM 5596 H1 HOH A1637 27.891 39.565 58.181 1.00 0.00 H +HETATM 5597 H2 HOH A1637 29.057 39.131 59.043 1.00 0.00 H +HETATM 5598 O HOH A1638 32.773 37.383 67.486 1.00 0.00 O +HETATM 5599 H1 HOH A1638 31.904 37.520 67.109 1.00 0.00 H +HETATM 5600 H2 HOH A1638 33.230 38.211 67.340 1.00 0.00 H +HETATM 5601 O HOH A1639 29.605 45.231 61.646 1.00 0.00 O +HETATM 5602 H1 HOH A1639 28.948 44.550 61.507 1.00 0.00 H +HETATM 5603 H2 HOH A1639 30.049 45.312 60.802 1.00 0.00 H +HETATM 5604 O HOH A1640 21.823 46.609 54.610 1.00 0.00 O +HETATM 5605 H1 HOH A1640 22.422 46.031 55.083 1.00 0.00 H +HETATM 5606 H2 HOH A1640 21.852 46.297 53.706 1.00 0.00 H +HETATM 5607 O HOH A1641 19.318 43.245 54.273 1.00 0.00 O +HETATM 5608 H1 HOH A1641 20.155 42.791 54.365 1.00 0.00 H +HETATM 5609 H2 HOH A1641 19.417 44.039 54.799 1.00 0.00 H +HETATM 5610 O HOH A1642 18.033 49.125 57.835 1.00 0.00 O +HETATM 5611 H1 HOH A1642 17.483 49.901 57.722 1.00 0.00 H +HETATM 5612 H2 HOH A1642 18.927 49.445 57.715 1.00 0.00 H +HETATM 5613 O HOH A1643 25.794 48.758 53.830 1.00 0.00 O +HETATM 5614 H1 HOH A1643 25.826 47.942 54.330 1.00 0.00 H +HETATM 5615 H2 HOH A1643 25.178 48.580 53.119 1.00 0.00 H +HETATM 5616 O HOH A1644 26.129 46.521 55.468 1.00 0.00 O +HETATM 5617 H1 HOH A1644 26.027 47.027 56.274 1.00 0.00 H +HETATM 5618 H2 HOH A1644 27.028 46.193 55.503 1.00 0.00 H +HETATM 5619 O HOH A1645 23.000 44.883 56.539 1.00 0.00 O +HETATM 5620 H1 HOH A1645 23.749 44.968 57.128 1.00 0.00 H +HETATM 5621 H2 HOH A1645 23.278 44.238 55.888 1.00 0.00 H +HETATM 5622 O HOH A1646 25.269 44.999 53.321 1.00 0.00 O +HETATM 5623 H1 HOH A1646 26.138 44.625 53.175 1.00 0.00 H +HETATM 5624 H2 HOH A1646 25.385 45.592 54.064 1.00 0.00 H +HETATM 5625 O HOH A1647 22.943 35.878 66.731 1.00 0.00 O +HETATM 5626 H1 HOH A1647 23.316 36.644 66.295 1.00 0.00 H +HETATM 5627 H2 HOH A1647 22.006 36.065 66.787 1.00 0.00 H +HETATM 5628 O HOH A1648 22.455 44.427 66.641 1.00 0.00 O +HETATM 5629 H1 HOH A1648 23.360 44.675 66.827 1.00 0.00 H +HETATM 5630 H2 HOH A1648 22.061 45.216 66.270 1.00 0.00 H +HETATM 5631 O HOH A1649 28.047 43.991 65.723 1.00 0.00 O +HETATM 5632 H1 HOH A1649 27.138 44.002 65.421 1.00 0.00 H +HETATM 5633 H2 HOH A1649 28.314 44.910 65.710 1.00 0.00 H +HETATM 5634 O HOH A1650 21.542 41.725 53.227 1.00 0.00 O +HETATM 5635 H1 HOH A1650 20.871 41.057 53.369 1.00 0.00 H +HETATM 5636 H2 HOH A1650 21.860 41.561 52.339 1.00 0.00 H +HETATM 5637 O HOH A1651 28.036 36.905 54.891 1.00 0.00 O +HETATM 5638 H1 HOH A1651 28.330 36.160 55.415 1.00 0.00 H +HETATM 5639 H2 HOH A1651 27.261 37.229 55.348 1.00 0.00 H +HETATM 5640 O HOH A1652 20.300 48.716 55.603 1.00 0.00 O +HETATM 5641 H1 HOH A1652 20.626 49.267 56.314 1.00 0.00 H +HETATM 5642 H2 HOH A1652 21.081 48.280 55.261 1.00 0.00 H +HETATM 5643 O HOH A1653 21.701 48.226 59.753 1.00 0.00 O +HETATM 5644 H1 HOH A1653 21.746 47.547 60.427 1.00 0.00 H +HETATM 5645 H2 HOH A1653 21.538 47.746 58.941 1.00 0.00 H +HETATM 5646 O HOH A1654 34.523 48.678 53.356 1.00 0.00 O +HETATM 5647 H1 HOH A1654 34.006 49.452 53.580 1.00 0.00 H +HETATM 5648 H2 HOH A1654 34.463 48.619 52.402 1.00 0.00 H +HETATM 5649 O HOH A1655 32.732 45.821 56.326 1.00 0.00 O +HETATM 5650 H1 HOH A1655 33.501 46.357 56.132 1.00 0.00 H +HETATM 5651 H2 HOH A1655 32.950 45.379 57.147 1.00 0.00 H +HETATM 5652 O HOH A1656 17.274 44.351 59.586 1.00 0.00 O +HETATM 5653 H1 HOH A1656 16.592 44.351 58.914 1.00 0.00 H +HETATM 5654 H2 HOH A1656 18.094 44.377 59.094 1.00 0.00 H +HETATM 5655 O HOH A1657 33.724 46.237 62.958 1.00 0.00 O +HETATM 5656 H1 HOH A1657 34.272 45.456 63.029 1.00 0.00 H +HETATM 5657 H2 HOH A1657 34.127 46.749 62.256 1.00 0.00 H +HETATM 5658 O HOH A1658 31.271 47.318 67.134 1.00 0.00 O +HETATM 5659 H1 HOH A1658 32.069 47.219 66.615 1.00 0.00 H +HETATM 5660 H2 HOH A1658 31.581 47.532 68.013 1.00 0.00 H +HETATM 5661 O HOH A1659 34.256 45.896 53.157 1.00 0.00 O +HETATM 5662 H1 HOH A1659 34.351 46.834 53.320 1.00 0.00 H +HETATM 5663 H2 HOH A1659 33.323 45.776 52.982 1.00 0.00 H +HETATM 5664 O HOH A1660 29.407 39.320 55.026 1.00 0.00 O +HETATM 5665 H1 HOH A1660 29.062 38.457 54.800 1.00 0.00 H +HETATM 5666 H2 HOH A1660 28.744 39.698 55.605 1.00 0.00 H +HETATM 5667 O HOH A1661 32.828 44.505 58.727 1.00 0.00 O +HETATM 5668 H1 HOH A1661 32.460 43.693 58.378 1.00 0.00 H +HETATM 5669 H2 HOH A1661 32.067 45.012 59.006 1.00 0.00 H +HETATM 5670 O HOH A1662 18.185 43.870 64.016 1.00 0.00 O +HETATM 5671 H1 HOH A1662 18.918 43.303 64.255 1.00 0.00 H +HETATM 5672 H2 HOH A1662 17.760 43.418 63.288 1.00 0.00 H +HETATM 5673 O HOH A1663 17.376 41.375 56.757 1.00 0.00 O +HETATM 5674 H1 HOH A1663 16.810 41.667 57.472 1.00 0.00 H +HETATM 5675 H2 HOH A1663 17.023 41.807 55.980 1.00 0.00 H +HETATM 5676 O HOH A1664 32.502 42.727 62.084 1.00 0.00 O +HETATM 5677 H1 HOH A1664 33.251 43.095 61.614 1.00 0.00 H +HETATM 5678 H2 HOH A1664 32.612 43.031 62.985 1.00 0.00 H +HETATM 5679 O HOH A1665 32.190 41.312 65.816 1.00 0.00 O +HETATM 5680 H1 HOH A1665 31.235 41.362 65.787 1.00 0.00 H +HETATM 5681 H2 HOH A1665 32.485 42.144 65.447 1.00 0.00 H +HETATM 5682 O HOH A1666 19.400 39.944 53.558 1.00 0.00 O +HETATM 5683 H1 HOH A1666 19.355 38.990 53.620 1.00 0.00 H +HETATM 5684 H2 HOH A1666 18.599 40.192 53.097 1.00 0.00 H +HETATM 5685 O HOH A1667 19.017 37.275 53.892 1.00 0.00 O +HETATM 5686 H1 HOH A1667 19.553 37.063 54.656 1.00 0.00 H +HETATM 5687 H2 HOH A1667 19.081 36.500 53.333 1.00 0.00 H +HETATM 5688 O HOH A1668 31.674 42.254 57.782 1.00 0.00 O +HETATM 5689 H1 HOH A1668 31.849 41.693 58.537 1.00 0.00 H +HETATM 5690 H2 HOH A1668 30.719 42.279 57.718 1.00 0.00 H +HETATM 5691 O HOH A1669 17.522 35.389 64.333 1.00 0.00 O +HETATM 5692 H1 HOH A1669 18.369 35.646 63.969 1.00 0.00 H +HETATM 5693 H2 HOH A1669 17.703 34.580 64.811 1.00 0.00 H +HETATM 5694 O HOH A1670 32.424 40.886 60.021 1.00 0.00 O +HETATM 5695 H1 HOH A1670 32.365 41.477 60.771 1.00 0.00 H +HETATM 5696 H2 HOH A1670 33.258 40.432 60.138 1.00 0.00 H +HETATM 5697 O HOH A1671 33.319 34.840 66.716 1.00 0.00 O +HETATM 5698 H1 HOH A1671 33.109 35.707 67.062 1.00 0.00 H +HETATM 5699 H2 HOH A1671 32.496 34.355 66.769 1.00 0.00 H +HETATM 5700 O HOH A1672 33.537 37.373 52.303 1.00 0.00 O +HETATM 5701 H1 HOH A1672 34.160 37.374 51.576 1.00 0.00 H +HETATM 5702 H2 HOH A1672 33.648 38.231 52.714 1.00 0.00 H +HETATM 5703 O HOH A1673 33.819 39.263 57.114 1.00 0.00 O +HETATM 5704 H1 HOH A1673 33.046 38.731 56.923 1.00 0.00 H +HETATM 5705 H2 HOH A1673 33.709 40.047 56.575 1.00 0.00 H +HETATM 5706 O HOH A1674 18.131 37.050 67.538 1.00 0.00 O +HETATM 5707 H1 HOH A1674 18.982 36.908 67.122 1.00 0.00 H +HETATM 5708 H2 HOH A1674 17.870 36.183 67.849 1.00 0.00 H +HETATM 5709 O HOH A1675 28.908 35.085 67.072 1.00 0.00 O +HETATM 5710 H1 HOH A1675 29.489 34.539 67.601 1.00 0.00 H +HETATM 5711 H2 HOH A1675 28.748 34.569 66.282 1.00 0.00 H +HETATM 5712 O HOH A1676 30.264 37.395 66.382 1.00 0.00 O +HETATM 5713 H1 HOH A1676 29.790 36.630 66.709 1.00 0.00 H +HETATM 5714 H2 HOH A1676 30.413 37.206 65.455 1.00 0.00 H +HETATM 5715 O HOH A1677 18.265 49.673 63.838 1.00 0.00 O +HETATM 5716 H1 HOH A1677 18.869 49.396 63.148 1.00 0.00 H +HETATM 5717 H2 HOH A1677 18.036 50.574 63.608 1.00 0.00 H +HETATM 5718 O HOH A1678 26.857 36.806 66.340 1.00 0.00 O +HETATM 5719 H1 HOH A1678 27.527 36.286 66.786 1.00 0.00 H +HETATM 5720 H2 HOH A1678 26.426 36.186 65.752 1.00 0.00 H +HETATM 5721 O HOH A1679 29.090 38.620 62.478 1.00 0.00 O +HETATM 5722 H1 HOH A1679 29.522 39.470 62.398 1.00 0.00 H +HETATM 5723 H2 HOH A1679 28.540 38.702 63.257 1.00 0.00 H +HETATM 5724 O HOH A1680 31.441 37.008 60.801 1.00 0.00 O +HETATM 5725 H1 HOH A1680 31.598 36.127 60.462 1.00 0.00 H +HETATM 5726 H2 HOH A1680 32.188 37.182 61.374 1.00 0.00 H +HETATM 5727 O HOH A1681 18.980 37.209 58.064 1.00 0.00 O +HETATM 5728 H1 HOH A1681 19.499 37.004 57.286 1.00 0.00 H +HETATM 5729 H2 HOH A1681 18.212 37.669 57.725 1.00 0.00 H +HETATM 5730 O HOH A1682 24.343 39.859 60.443 1.00 0.00 O +HETATM 5731 H1 HOH A1682 23.405 40.016 60.337 1.00 0.00 H +HETATM 5732 H2 HOH A1682 24.395 39.042 60.939 1.00 0.00 H +HETATM 5733 O HOH A1683 28.004 36.968 60.608 1.00 0.00 O +HETATM 5734 H1 HOH A1683 28.450 37.429 61.318 1.00 0.00 H +HETATM 5735 H2 HOH A1683 27.863 37.638 59.938 1.00 0.00 H +HETATM 5736 O HOH A1684 32.845 35.919 55.589 1.00 0.00 O +HETATM 5737 H1 HOH A1684 32.324 36.671 55.871 1.00 0.00 H +HETATM 5738 H2 HOH A1684 32.462 35.663 54.750 1.00 0.00 H +HETATM 5739 O HOH A1685 20.826 37.119 55.991 1.00 0.00 O +HETATM 5740 H1 HOH A1685 21.583 36.564 55.803 1.00 0.00 H +HETATM 5741 H2 HOH A1685 21.201 37.920 56.358 1.00 0.00 H +HETATM 5742 O HOH A1686 21.741 40.111 59.969 1.00 0.00 O +HETATM 5743 H1 HOH A1686 20.933 40.175 60.477 1.00 0.00 H +HETATM 5744 H2 HOH A1686 21.469 39.733 59.133 1.00 0.00 H +HETATM 5745 O HOH A1687 20.686 50.112 57.999 1.00 0.00 O +HETATM 5746 H1 HOH A1687 21.066 49.548 58.673 1.00 0.00 H +HETATM 5747 H2 HOH A1687 20.989 50.991 58.224 1.00 0.00 H +HETATM 5748 O HOH A1688 27.671 44.072 43.058 1.00 0.00 O +HETATM 5749 H1 HOH A1688 27.513 43.166 42.791 1.00 0.00 H +HETATM 5750 H2 HOH A1688 27.381 44.596 42.311 1.00 0.00 H +HETATM 5751 O HOH A1689 26.452 45.485 45.104 1.00 0.00 O +HETATM 5752 H1 HOH A1689 26.014 44.871 45.693 1.00 0.00 H +HETATM 5753 H2 HOH A1689 26.903 44.928 44.470 1.00 0.00 H +HETATM 5754 O HOH A1690 21.680 45.188 46.595 1.00 0.00 O +HETATM 5755 H1 HOH A1690 20.959 44.995 47.195 1.00 0.00 H +HETATM 5756 H2 HOH A1690 22.406 45.439 47.166 1.00 0.00 H +HETATM 5757 O HOH A1691 31.527 48.592 42.374 1.00 0.00 O +HETATM 5758 H1 HOH A1691 30.726 48.414 42.868 1.00 0.00 H +HETATM 5759 H2 HOH A1691 32.207 48.102 42.837 1.00 0.00 H +HETATM 5760 O HOH A1692 22.332 50.133 47.588 1.00 0.00 O +HETATM 5761 H1 HOH A1692 22.380 49.547 46.832 1.00 0.00 H +HETATM 5762 H2 HOH A1692 22.246 51.007 47.209 1.00 0.00 H +HETATM 5763 O HOH A1693 19.539 39.996 38.061 1.00 0.00 O +HETATM 5764 H1 HOH A1693 18.781 40.383 38.501 1.00 0.00 H +HETATM 5765 H2 HOH A1693 19.215 39.755 37.193 1.00 0.00 H +HETATM 5766 O HOH A1694 16.537 43.181 45.102 1.00 0.00 O +HETATM 5767 H1 HOH A1694 17.297 42.599 45.101 1.00 0.00 H +HETATM 5768 H2 HOH A1694 16.573 43.623 44.253 1.00 0.00 H +HETATM 5769 O HOH A1695 25.174 47.874 44.568 1.00 0.00 O +HETATM 5770 H1 HOH A1695 25.452 46.963 44.663 1.00 0.00 H +HETATM 5771 H2 HOH A1695 25.919 48.385 44.885 1.00 0.00 H +HETATM 5772 O HOH A1696 18.324 39.548 46.429 1.00 0.00 O +HETATM 5773 H1 HOH A1696 18.687 38.777 46.865 1.00 0.00 H +HETATM 5774 H2 HOH A1696 17.996 40.095 47.142 1.00 0.00 H +HETATM 5775 O HOH A1697 27.689 41.148 44.943 1.00 0.00 O +HETATM 5776 H1 HOH A1697 28.624 40.993 44.806 1.00 0.00 H +HETATM 5777 H2 HOH A1697 27.368 41.447 44.092 1.00 0.00 H +HETATM 5778 O HOH A1698 21.592 38.112 38.605 1.00 0.00 O +HETATM 5779 H1 HOH A1698 20.850 38.716 38.566 1.00 0.00 H +HETATM 5780 H2 HOH A1698 21.192 37.244 38.658 1.00 0.00 H +HETATM 5781 O HOH A1699 30.208 39.559 41.843 1.00 0.00 O +HETATM 5782 H1 HOH A1699 30.783 38.807 41.982 1.00 0.00 H +HETATM 5783 H2 HOH A1699 30.172 39.994 42.695 1.00 0.00 H +HETATM 5784 O HOH A1700 18.870 41.749 44.944 1.00 0.00 O +HETATM 5785 H1 HOH A1700 19.749 42.009 45.217 1.00 0.00 H +HETATM 5786 H2 HOH A1700 18.731 40.899 45.360 1.00 0.00 H +HETATM 5787 O HOH A1701 23.938 42.462 44.842 1.00 0.00 O +HETATM 5788 H1 HOH A1701 24.389 42.938 45.540 1.00 0.00 H +HETATM 5789 H2 HOH A1701 24.315 41.583 44.870 1.00 0.00 H +HETATM 5790 O HOH A1702 34.223 40.846 49.322 1.00 0.00 O +HETATM 5791 H1 HOH A1702 33.308 40.628 49.499 1.00 0.00 H +HETATM 5792 H2 HOH A1702 34.374 41.658 49.807 1.00 0.00 H +HETATM 5793 O HOH A1703 27.437 48.359 40.961 1.00 0.00 O +HETATM 5794 H1 HOH A1703 26.858 48.523 40.217 1.00 0.00 H +HETATM 5795 H2 HOH A1703 28.312 48.571 40.635 1.00 0.00 H +HETATM 5796 O HOH A1704 24.085 48.471 48.953 1.00 0.00 O +HETATM 5797 H1 HOH A1704 23.468 49.075 48.540 1.00 0.00 H +HETATM 5798 H2 HOH A1704 24.945 48.757 48.643 1.00 0.00 H +HETATM 5799 O HOH A1705 30.308 40.974 44.228 1.00 0.00 O +HETATM 5800 H1 HOH A1705 30.958 40.458 44.706 1.00 0.00 H +HETATM 5801 H2 HOH A1705 30.746 41.807 44.053 1.00 0.00 H +HETATM 5802 O HOH A1706 20.490 49.267 49.428 1.00 0.00 O +HETATM 5803 H1 HOH A1706 21.101 49.604 48.772 1.00 0.00 H +HETATM 5804 H2 HOH A1706 19.697 49.790 49.308 1.00 0.00 H +HETATM 5805 O HOH A1707 18.955 48.031 37.712 1.00 0.00 O +HETATM 5806 H1 HOH A1707 18.212 48.416 37.248 1.00 0.00 H +HETATM 5807 H2 HOH A1707 19.042 48.558 38.506 1.00 0.00 H +HETATM 5808 O HOH A1708 32.418 39.669 45.267 1.00 0.00 O +HETATM 5809 H1 HOH A1708 32.216 38.775 45.544 1.00 0.00 H +HETATM 5810 H2 HOH A1708 33.177 39.918 45.794 1.00 0.00 H +HETATM 5811 O HOH A1709 30.062 48.384 40.117 1.00 0.00 O +HETATM 5812 H1 HOH A1709 29.995 47.431 40.172 1.00 0.00 H +HETATM 5813 H2 HOH A1709 30.637 48.626 40.842 1.00 0.00 H +HETATM 5814 O HOH A1710 30.079 47.173 47.186 1.00 0.00 O +HETATM 5815 H1 HOH A1710 30.459 46.823 46.380 1.00 0.00 H +HETATM 5816 H2 HOH A1710 30.714 47.823 47.487 1.00 0.00 H +HETATM 5817 O HOH A1711 26.931 45.691 40.940 1.00 0.00 O +HETATM 5818 H1 HOH A1711 25.986 45.559 41.022 1.00 0.00 H +HETATM 5819 H2 HOH A1711 27.047 46.638 41.014 1.00 0.00 H +HETATM 5820 O HOH A1712 27.081 39.666 36.712 1.00 0.00 O +HETATM 5821 H1 HOH A1712 26.376 39.927 37.304 1.00 0.00 H +HETATM 5822 H2 HOH A1712 27.353 40.480 36.288 1.00 0.00 H +HETATM 5823 O HOH A1713 32.416 44.731 46.966 1.00 0.00 O +HETATM 5824 H1 HOH A1713 31.994 45.202 46.247 1.00 0.00 H +HETATM 5825 H2 HOH A1713 33.346 44.731 46.740 1.00 0.00 H +HETATM 5826 O HOH A1714 29.602 45.671 40.388 1.00 0.00 O +HETATM 5827 H1 HOH A1714 28.671 45.567 40.582 1.00 0.00 H +HETATM 5828 H2 HOH A1714 30.047 45.379 41.184 1.00 0.00 H +HETATM 5829 O HOH A1715 22.787 44.060 42.962 1.00 0.00 O +HETATM 5830 H1 HOH A1715 22.263 43.497 42.391 1.00 0.00 H +HETATM 5831 H2 HOH A1715 23.211 43.455 43.571 1.00 0.00 H +HETATM 5832 O HOH A1716 22.677 48.508 45.510 1.00 0.00 O +HETATM 5833 H1 HOH A1716 22.153 47.825 45.091 1.00 0.00 H +HETATM 5834 H2 HOH A1716 23.574 48.330 45.226 1.00 0.00 H +HETATM 5835 O HOH A1717 21.358 42.592 45.698 1.00 0.00 O +HETATM 5836 H1 HOH A1717 21.440 43.526 45.889 1.00 0.00 H +HETATM 5837 H2 HOH A1717 22.206 42.347 45.328 1.00 0.00 H +HETATM 5838 O HOH A1718 21.430 48.312 51.789 1.00 0.00 O +HETATM 5839 H1 HOH A1718 20.644 48.409 52.326 1.00 0.00 H +HETATM 5840 H2 HOH A1718 21.201 48.718 50.953 1.00 0.00 H +HETATM 5841 O HOH A1719 29.937 45.760 37.682 1.00 0.00 O +HETATM 5842 H1 HOH A1719 30.874 45.947 37.745 1.00 0.00 H +HETATM 5843 H2 HOH A1719 29.641 45.712 38.591 1.00 0.00 H +HETATM 5844 O HOH A1720 19.703 44.403 48.305 1.00 0.00 O +HETATM 5845 H1 HOH A1720 19.824 45.185 48.844 1.00 0.00 H +HETATM 5846 H2 HOH A1720 18.832 44.084 48.539 1.00 0.00 H +HETATM 5847 O HOH A1721 32.568 35.461 37.162 1.00 0.00 O +HETATM 5848 H1 HOH A1721 31.785 35.620 37.689 1.00 0.00 H +HETATM 5849 H2 HOH A1721 32.784 36.315 36.789 1.00 0.00 H +HETATM 5850 O HOH A1722 21.071 42.274 38.566 1.00 0.00 O +HETATM 5851 H1 HOH A1722 20.627 41.462 38.320 1.00 0.00 H +HETATM 5852 H2 HOH A1722 21.788 42.355 37.936 1.00 0.00 H +HETATM 5853 O HOH A1723 16.821 47.648 46.026 1.00 0.00 O +HETATM 5854 H1 HOH A1723 16.489 47.618 45.129 1.00 0.00 H +HETATM 5855 H2 HOH A1723 17.516 46.990 46.046 1.00 0.00 H +HETATM 5856 O HOH A1724 17.451 48.239 41.717 1.00 0.00 O +HETATM 5857 H1 HOH A1724 17.827 48.820 41.056 1.00 0.00 H +HETATM 5858 H2 HOH A1724 18.175 47.668 41.974 1.00 0.00 H +HETATM 5859 O HOH A1725 34.237 48.387 50.644 1.00 0.00 O +HETATM 5860 H1 HOH A1725 34.826 48.662 49.941 1.00 0.00 H +HETATM 5861 H2 HOH A1725 33.806 47.603 50.303 1.00 0.00 H +HETATM 5862 O HOH A1726 29.480 49.361 34.564 1.00 0.00 O +HETATM 5863 H1 HOH A1726 29.251 48.490 34.889 1.00 0.00 H +HETATM 5864 H2 HOH A1726 29.008 49.963 35.140 1.00 0.00 H +HETATM 5865 O HOH A1727 32.589 41.988 51.867 1.00 0.00 O +HETATM 5866 H1 HOH A1727 32.305 42.848 51.557 1.00 0.00 H +HETATM 5867 H2 HOH A1727 32.081 41.366 51.347 1.00 0.00 H +HETATM 5868 O HOH A1728 16.042 49.056 48.262 1.00 0.00 O +HETATM 5869 H1 HOH A1728 15.087 49.038 48.215 1.00 0.00 H +HETATM 5870 H2 HOH A1728 16.330 48.670 47.434 1.00 0.00 H +HETATM 5871 O HOH A1729 27.907 44.260 53.299 1.00 0.00 O +HETATM 5872 H1 HOH A1729 28.286 43.425 53.575 1.00 0.00 H +HETATM 5873 H2 HOH A1729 28.219 44.890 53.949 1.00 0.00 H +HETATM 5874 O HOH A1730 21.353 42.554 41.235 1.00 0.00 O +HETATM 5875 H1 HOH A1730 20.468 42.541 41.601 1.00 0.00 H +HETATM 5876 H2 HOH A1730 21.221 42.525 40.287 1.00 0.00 H +HETATM 5877 O HOH A1731 26.829 41.988 39.531 1.00 0.00 O +HETATM 5878 H1 HOH A1731 26.214 41.370 39.135 1.00 0.00 H +HETATM 5879 H2 HOH A1731 27.686 41.714 39.205 1.00 0.00 H +HETATM 5880 O HOH A1732 24.038 44.674 50.888 1.00 0.00 O +HETATM 5881 H1 HOH A1732 24.253 43.743 50.830 1.00 0.00 H +HETATM 5882 H2 HOH A1732 24.535 44.987 51.644 1.00 0.00 H +HETATM 5883 O HOH A1733 27.218 41.521 42.209 1.00 0.00 O +HETATM 5884 H1 HOH A1733 26.989 41.749 41.308 1.00 0.00 H +HETATM 5885 H2 HOH A1733 27.317 40.569 42.197 1.00 0.00 H +HETATM 5886 O HOH A1734 20.324 39.108 50.431 1.00 0.00 O +HETATM 5887 H1 HOH A1734 19.661 38.421 50.502 1.00 0.00 H +HETATM 5888 H2 HOH A1734 19.822 39.919 50.357 1.00 0.00 H +HETATM 5889 O HOH A1735 18.034 37.889 43.196 1.00 0.00 O +HETATM 5890 H1 HOH A1735 17.107 37.683 43.072 1.00 0.00 H +HETATM 5891 H2 HOH A1735 18.391 37.123 43.645 1.00 0.00 H +HETATM 5892 O HOH A1736 16.061 41.475 34.890 1.00 0.00 O +HETATM 5893 H1 HOH A1736 16.283 42.207 35.465 1.00 0.00 H +HETATM 5894 H2 HOH A1736 15.892 41.880 34.039 1.00 0.00 H +HETATM 5895 O HOH A1737 28.452 42.259 47.398 1.00 0.00 O +HETATM 5896 H1 HOH A1737 27.699 42.472 47.949 1.00 0.00 H +HETATM 5897 H2 HOH A1737 28.070 41.891 46.602 1.00 0.00 H +HETATM 5898 O HOH A1738 25.097 40.027 44.907 1.00 0.00 O +HETATM 5899 H1 HOH A1738 24.997 39.659 44.029 1.00 0.00 H +HETATM 5900 H2 HOH A1738 26.041 40.146 45.010 1.00 0.00 H +HETATM 5901 O HOH A1739 18.829 42.422 42.308 1.00 0.00 O +HETATM 5902 H1 HOH A1739 18.903 42.199 43.236 1.00 0.00 H +HETATM 5903 H2 HOH A1739 18.569 41.603 41.885 1.00 0.00 H +HETATM 5904 O HOH A1740 24.909 40.339 38.349 1.00 0.00 O +HETATM 5905 H1 HOH A1740 24.429 40.717 39.086 1.00 0.00 H +HETATM 5906 H2 HOH A1740 24.236 40.145 37.698 1.00 0.00 H +HETATM 5907 O HOH A1741 23.199 42.997 36.801 1.00 0.00 O +HETATM 5908 H1 HOH A1741 22.822 42.412 36.144 1.00 0.00 H +HETATM 5909 H2 HOH A1741 24.100 43.135 36.509 1.00 0.00 H +HETATM 5910 O HOH A1742 19.776 46.660 49.696 1.00 0.00 O +HETATM 5911 H1 HOH A1742 19.089 46.728 50.358 1.00 0.00 H +HETATM 5912 H2 HOH A1742 20.051 47.564 49.542 1.00 0.00 H +HETATM 5913 O HOH A1743 25.070 43.935 46.888 1.00 0.00 O +HETATM 5914 H1 HOH A1743 25.552 43.506 47.595 1.00 0.00 H +HETATM 5915 H2 HOH A1743 24.526 44.587 47.330 1.00 0.00 H +HETATM 5916 O HOH A1744 18.077 39.972 41.504 1.00 0.00 O +HETATM 5917 H1 HOH A1744 18.289 39.273 42.123 1.00 0.00 H +HETATM 5918 H2 HOH A1744 17.786 39.514 40.716 1.00 0.00 H +HETATM 5919 O HOH A1745 21.547 42.355 48.508 1.00 0.00 O +HETATM 5920 H1 HOH A1745 20.887 43.045 48.581 1.00 0.00 H +HETATM 5921 H2 HOH A1745 21.577 42.152 47.573 1.00 0.00 H +HETATM 5922 O HOH A1746 20.832 45.805 40.065 1.00 0.00 O +HETATM 5923 H1 HOH A1746 20.144 45.500 39.473 1.00 0.00 H +HETATM 5924 H2 HOH A1746 21.639 45.442 39.701 1.00 0.00 H +HETATM 5925 O HOH A1747 31.426 46.274 44.965 1.00 0.00 O +HETATM 5926 H1 HOH A1747 32.191 46.625 44.508 1.00 0.00 H +HETATM 5927 H2 HOH A1747 30.895 45.878 44.274 1.00 0.00 H +HETATM 5928 O HOH A1748 26.727 47.670 50.615 1.00 0.00 O +HETATM 5929 H1 HOH A1748 26.907 46.733 50.540 1.00 0.00 H +HETATM 5930 H2 HOH A1748 25.894 47.717 51.084 1.00 0.00 H +HETATM 5931 O HOH A1749 29.303 41.400 38.670 1.00 0.00 O +HETATM 5932 H1 HOH A1749 29.631 42.006 38.006 1.00 0.00 H +HETATM 5933 H2 HOH A1749 29.950 40.695 38.692 1.00 0.00 H +HETATM 5934 O HOH A1750 21.714 46.257 44.105 1.00 0.00 O +HETATM 5935 H1 HOH A1750 22.069 45.503 43.634 1.00 0.00 H +HETATM 5936 H2 HOH A1750 21.564 45.935 44.994 1.00 0.00 H +HETATM 5937 O HOH A1751 26.049 48.368 38.587 1.00 0.00 O +HETATM 5938 H1 HOH A1751 26.484 48.513 37.746 1.00 0.00 H +HETATM 5939 H2 HOH A1751 25.183 48.032 38.353 1.00 0.00 H +HETATM 5940 O HOH A1752 17.094 44.127 48.871 1.00 0.00 O +HETATM 5941 H1 HOH A1752 16.416 44.533 48.330 1.00 0.00 H +HETATM 5942 H2 HOH A1752 17.077 44.623 49.689 1.00 0.00 H +HETATM 5943 O HOH A1753 21.726 45.566 52.039 1.00 0.00 O +HETATM 5944 H1 HOH A1753 21.584 46.457 51.720 1.00 0.00 H +HETATM 5945 H2 HOH A1753 22.493 45.258 51.556 1.00 0.00 H +HETATM 5946 O HOH A1754 28.612 49.601 50.847 1.00 0.00 O +HETATM 5947 H1 HOH A1754 27.944 48.951 50.628 1.00 0.00 H +HETATM 5948 H2 HOH A1754 28.373 49.904 51.723 1.00 0.00 H +HETATM 5949 O HOH A1755 30.355 43.186 36.982 1.00 0.00 O +HETATM 5950 H1 HOH A1755 30.253 43.140 36.031 1.00 0.00 H +HETATM 5951 H2 HOH A1755 30.141 44.092 37.202 1.00 0.00 H +HETATM 5952 O HOH A1756 32.895 46.455 49.077 1.00 0.00 O +HETATM 5953 H1 HOH A1756 32.574 47.299 48.759 1.00 0.00 H +HETATM 5954 H2 HOH A1756 32.784 45.862 48.335 1.00 0.00 H +HETATM 5955 O HOH A1757 29.028 48.113 43.352 1.00 0.00 O +HETATM 5956 H1 HOH A1757 28.340 48.227 42.697 1.00 0.00 H +HETATM 5957 H2 HOH A1757 28.562 48.081 44.187 1.00 0.00 H +HETATM 5958 O HOH A1758 23.403 47.738 42.408 1.00 0.00 O +HETATM 5959 H1 HOH A1758 24.104 48.001 43.004 1.00 0.00 H +HETATM 5960 H2 HOH A1758 22.718 47.394 42.982 1.00 0.00 H +HETATM 5961 O HOH A1759 17.557 43.340 36.740 1.00 0.00 O +HETATM 5962 H1 HOH A1759 18.235 42.863 36.262 1.00 0.00 H +HETATM 5963 H2 HOH A1759 18.036 44.005 37.236 1.00 0.00 H +HETATM 5964 O HOH A1760 24.301 45.455 41.223 1.00 0.00 O +HETATM 5965 H1 HOH A1760 24.012 46.334 41.469 1.00 0.00 H +HETATM 5966 H2 HOH A1760 23.831 44.872 41.820 1.00 0.00 H +HETATM 5967 O HOH A1761 27.764 47.797 45.800 1.00 0.00 O +HETATM 5968 H1 HOH A1761 28.484 47.661 46.415 1.00 0.00 H +HETATM 5969 H2 HOH A1761 27.374 46.930 45.692 1.00 0.00 H +HETATM 5970 O HOH A1762 32.180 49.404 35.385 1.00 0.00 O +HETATM 5971 H1 HOH A1762 31.986 49.191 36.298 1.00 0.00 H +HETATM 5972 H2 HOH A1762 31.321 49.491 34.971 1.00 0.00 H +HETATM 5973 O HOH A1763 30.573 50.799 49.360 1.00 0.00 O +HETATM 5974 H1 HOH A1763 30.160 51.574 48.978 1.00 0.00 H +HETATM 5975 H2 HOH A1763 29.870 50.370 49.848 1.00 0.00 H +HETATM 5976 O HOH A1764 18.316 37.194 50.549 1.00 0.00 O +HETATM 5977 H1 HOH A1764 17.388 37.260 50.774 1.00 0.00 H +HETATM 5978 H2 HOH A1764 18.651 36.498 51.113 1.00 0.00 H +HETATM 5979 O HOH A1765 31.585 48.580 37.860 1.00 0.00 O +HETATM 5980 H1 HOH A1765 30.996 48.746 38.595 1.00 0.00 H +HETATM 5981 H2 HOH A1765 32.001 47.744 38.070 1.00 0.00 H +HETATM 5982 O HOH A1766 28.014 50.214 53.498 1.00 0.00 O +HETATM 5983 H1 HOH A1766 27.245 49.658 53.616 1.00 0.00 H +HETATM 5984 H2 HOH A1766 27.741 51.073 53.821 1.00 0.00 H +HETATM 5985 O HOH A1767 19.190 45.340 37.828 1.00 0.00 O +HETATM 5986 H1 HOH A1767 19.110 46.292 37.766 1.00 0.00 H +HETATM 5987 H2 HOH A1767 19.924 45.125 37.252 1.00 0.00 H +HETATM 5988 O HOH A1768 31.079 39.338 39.136 1.00 0.00 O +HETATM 5989 H1 HOH A1768 30.536 38.773 38.586 1.00 0.00 H +HETATM 5990 H2 HOH A1768 30.738 39.211 40.021 1.00 0.00 H +HETATM 5991 O HOH A1769 23.727 41.238 40.587 1.00 0.00 O +HETATM 5992 H1 HOH A1769 22.914 41.641 40.892 1.00 0.00 H +HETATM 5993 H2 HOH A1769 24.045 40.740 41.340 1.00 0.00 H +HETATM 5994 O HOH A1770 26.390 43.010 49.104 1.00 0.00 O +HETATM 5995 H1 HOH A1770 26.772 43.734 49.600 1.00 0.00 H +HETATM 5996 H2 HOH A1770 25.849 42.543 49.742 1.00 0.00 H +HETATM 5997 O HOH A1771 27.571 38.735 42.142 1.00 0.00 O +HETATM 5998 H1 HOH A1771 27.548 37.815 42.404 1.00 0.00 H +HETATM 5999 H2 HOH A1771 28.486 38.895 41.911 1.00 0.00 H +HETATM 6000 O HOH A1772 23.029 39.340 36.604 1.00 0.00 O +HETATM 6001 H1 HOH A1772 23.577 38.746 36.089 1.00 0.00 H +HETATM 6002 H2 HOH A1772 22.527 38.764 37.180 1.00 0.00 H +HETATM 6003 O HOH A1773 30.330 44.824 42.922 1.00 0.00 O +HETATM 6004 H1 HOH A1773 29.452 44.480 43.084 1.00 0.00 H +HETATM 6005 H2 HOH A1773 30.907 44.066 43.019 1.00 0.00 H +HETATM 6006 O HOH A1774 21.310 44.968 36.065 1.00 0.00 O +HETATM 6007 H1 HOH A1774 21.924 44.425 36.560 1.00 0.00 H +HETATM 6008 H2 HOH A1774 21.552 44.829 35.149 1.00 0.00 H +HETATM 6009 O HOH A1775 19.427 42.025 35.301 1.00 0.00 O +HETATM 6010 H1 HOH A1775 18.999 41.171 35.366 1.00 0.00 H +HETATM 6011 H2 HOH A1775 20.363 41.823 35.299 1.00 0.00 H +HETATM 6012 O HOH A1776 19.189 49.632 39.948 1.00 0.00 O +HETATM 6013 H1 HOH A1776 19.370 50.568 39.857 1.00 0.00 H +HETATM 6014 H2 HOH A1776 20.031 49.249 40.195 1.00 0.00 H +HETATM 6015 O HOH A1777 30.564 49.288 54.109 1.00 0.00 O +HETATM 6016 H1 HOH A1777 30.536 48.766 54.910 1.00 0.00 H +HETATM 6017 H2 HOH A1777 29.666 49.599 53.994 1.00 0.00 H +HETATM 6018 O HOH A1778 17.456 45.626 51.192 1.00 0.00 O +HETATM 6019 H1 HOH A1778 18.204 45.056 51.366 1.00 0.00 H +HETATM 6020 H2 HOH A1778 16.798 45.362 51.835 1.00 0.00 H +HETATM 6021 O HOH A1779 23.907 47.134 37.363 1.00 0.00 O +HETATM 6022 H1 HOH A1779 23.469 46.428 37.838 1.00 0.00 H +HETATM 6023 H2 HOH A1779 23.465 47.162 36.514 1.00 0.00 H +HETATM 6024 O HOH A1780 24.162 48.144 51.669 1.00 0.00 O +HETATM 6025 H1 HOH A1780 24.140 48.272 50.720 1.00 0.00 H +HETATM 6026 H2 HOH A1780 23.247 48.204 51.940 1.00 0.00 H +HETATM 6027 O HOH A1781 26.423 44.437 38.382 1.00 0.00 O +HETATM 6028 H1 HOH A1781 26.636 45.095 39.044 1.00 0.00 H +HETATM 6029 H2 HOH A1781 26.541 43.600 38.830 1.00 0.00 H +HETATM 6030 O HOH A1782 32.705 50.656 51.134 1.00 0.00 O +HETATM 6031 H1 HOH A1782 33.172 49.867 50.861 1.00 0.00 H +HETATM 6032 H2 HOH A1782 31.996 50.746 50.497 1.00 0.00 H +HETATM 6033 O HOH A1783 19.537 43.939 51.672 1.00 0.00 O +HETATM 6034 H1 HOH A1783 19.454 43.623 52.572 1.00 0.00 H +HETATM 6035 H2 HOH A1783 20.341 44.459 51.675 1.00 0.00 H +HETATM 6036 O HOH A1784 23.080 44.946 38.805 1.00 0.00 O +HETATM 6037 H1 HOH A1784 23.692 44.956 39.541 1.00 0.00 H +HETATM 6038 H2 HOH A1784 23.269 44.126 38.347 1.00 0.00 H +HETATM 6039 O HOH A1785 22.302 40.998 50.690 1.00 0.00 O +HETATM 6040 H1 HOH A1785 21.726 40.236 50.628 1.00 0.00 H +HETATM 6041 H2 HOH A1785 22.099 41.515 49.910 1.00 0.00 H +HETATM 6042 O HOH A1786 25.732 43.482 35.910 1.00 0.00 O +HETATM 6043 H1 HOH A1786 26.468 42.913 35.685 1.00 0.00 H +HETATM 6044 H2 HOH A1786 26.020 43.947 36.696 1.00 0.00 H +HETATM 6045 O HOH A1787 30.691 48.039 51.654 1.00 0.00 O +HETATM 6046 H1 HOH A1787 30.852 48.460 52.499 1.00 0.00 H +HETATM 6047 H2 HOH A1787 30.000 48.565 51.252 1.00 0.00 H +HETATM 6048 O HOH A1788 31.586 45.650 52.592 1.00 0.00 O +HETATM 6049 H1 HOH A1788 31.622 45.099 51.810 1.00 0.00 H +HETATM 6050 H2 HOH A1788 31.211 46.476 52.286 1.00 0.00 H +HETATM 6051 O HOH A1789 23.664 45.775 48.400 1.00 0.00 O +HETATM 6052 H1 HOH A1789 23.766 45.369 49.260 1.00 0.00 H +HETATM 6053 H2 HOH A1789 23.784 46.711 48.561 1.00 0.00 H +HETATM 6054 O HOH A1790 27.480 44.978 50.670 1.00 0.00 O +HETATM 6055 H1 HOH A1790 27.686 44.696 51.561 1.00 0.00 H +HETATM 6056 H2 HOH A1790 28.311 45.303 50.323 1.00 0.00 H +HETATM 6057 O HOH A1791 29.726 46.134 49.748 1.00 0.00 O +HETATM 6058 H1 HOH A1791 29.788 46.429 48.840 1.00 0.00 H +HETATM 6059 H2 HOH A1791 30.194 46.801 50.249 1.00 0.00 H +HETATM 6060 O HOH A1792 21.999 41.319 35.098 1.00 0.00 O +HETATM 6061 H1 HOH A1792 22.305 40.532 35.549 1.00 0.00 H +HETATM 6062 H2 HOH A1792 21.969 41.070 34.175 1.00 0.00 H +HETATM 6063 O HOH A1793 24.784 42.012 51.111 1.00 0.00 O +HETATM 6064 H1 HOH A1793 25.182 41.455 51.780 1.00 0.00 H +HETATM 6065 H2 HOH A1793 23.943 41.597 50.922 1.00 0.00 H +HETATM 6066 O HOH A1794 20.264 47.436 35.364 1.00 0.00 O +HETATM 6067 H1 HOH A1794 19.896 47.776 36.179 1.00 0.00 H +HETATM 6068 H2 HOH A1794 20.695 46.619 35.618 1.00 0.00 H +HETATM 6069 O HOH A1795 19.515 46.606 42.349 1.00 0.00 O +HETATM 6070 H1 HOH A1795 20.137 46.517 43.071 1.00 0.00 H +HETATM 6071 H2 HOH A1795 19.980 46.257 41.588 1.00 0.00 H +HETATM 6072 O HOH A1796 34.734 48.685 34.973 1.00 0.00 O +HETATM 6073 H1 HOH A1796 33.894 49.077 35.213 1.00 0.00 H +HETATM 6074 H2 HOH A1796 34.804 48.828 34.029 1.00 0.00 H +HETATM 6075 O HOH A1797 32.545 46.014 38.363 1.00 0.00 O +HETATM 6076 H1 HOH A1797 33.419 46.265 38.064 1.00 0.00 H +HETATM 6077 H2 HOH A1797 32.699 45.293 38.974 1.00 0.00 H +HETATM 6078 O HOH A1798 16.769 44.238 42.612 1.00 0.00 O +HETATM 6079 H1 HOH A1798 16.265 44.197 41.799 1.00 0.00 H +HETATM 6080 H2 HOH A1798 17.589 43.789 42.408 1.00 0.00 H +HETATM 6081 O HOH A1799 33.679 46.944 43.484 1.00 0.00 O +HETATM 6082 H1 HOH A1799 33.674 46.088 43.057 1.00 0.00 H +HETATM 6083 H2 HOH A1799 34.452 47.384 43.130 1.00 0.00 H +HETATM 6084 O HOH A1800 32.019 48.836 48.085 1.00 0.00 O +HETATM 6085 H1 HOH A1800 31.599 49.608 48.465 1.00 0.00 H +HETATM 6086 H2 HOH A1800 32.750 49.187 47.577 1.00 0.00 H +HETATM 6087 O HOH A1801 33.764 46.132 34.520 1.00 0.00 O +HETATM 6088 H1 HOH A1801 33.005 46.408 34.006 1.00 0.00 H +HETATM 6089 H2 HOH A1801 34.128 46.947 34.866 1.00 0.00 H +HETATM 6090 O HOH A1802 29.251 38.120 37.389 1.00 0.00 O +HETATM 6091 H1 HOH A1802 29.561 37.858 36.522 1.00 0.00 H +HETATM 6092 H2 HOH A1802 28.457 38.627 37.216 1.00 0.00 H +HETATM 6093 O HOH A1803 32.881 43.723 39.989 1.00 0.00 O +HETATM 6094 H1 HOH A1803 33.075 43.139 39.256 1.00 0.00 H +HETATM 6095 H2 HOH A1803 32.123 43.325 40.418 1.00 0.00 H +HETATM 6096 O HOH A1804 18.222 45.337 46.108 1.00 0.00 O +HETATM 6097 H1 HOH A1804 18.795 44.980 46.786 1.00 0.00 H +HETATM 6098 H2 HOH A1804 17.701 44.589 45.816 1.00 0.00 H +HETATM 6099 O HOH A1805 32.068 44.188 50.394 1.00 0.00 O +HETATM 6100 H1 HOH A1805 31.544 43.789 49.700 1.00 0.00 H +HETATM 6101 H2 HOH A1805 32.432 44.979 49.995 1.00 0.00 H +HETATM 6102 O HOH A1806 18.902 41.476 50.516 1.00 0.00 O +HETATM 6103 H1 HOH A1806 18.242 41.238 51.168 1.00 0.00 H +HETATM 6104 H2 HOH A1806 19.213 42.337 50.794 1.00 0.00 H +HETATM 6105 O HOH A1807 17.146 41.258 38.659 1.00 0.00 O +HETATM 6106 H1 HOH A1807 16.293 41.261 39.092 1.00 0.00 H +HETATM 6107 H2 HOH A1807 17.121 42.018 38.076 1.00 0.00 H +HETATM 6108 O HOH A1808 32.195 42.939 43.646 1.00 0.00 O +HETATM 6109 H1 HOH A1808 32.514 42.198 43.131 1.00 0.00 H +HETATM 6110 H2 HOH A1808 32.968 43.259 44.110 1.00 0.00 H +HETATM 6111 O HOH A1809 30.922 42.831 48.292 1.00 0.00 O +HETATM 6112 H1 HOH A1809 30.048 42.704 47.923 1.00 0.00 H +HETATM 6113 H2 HOH A1809 31.352 43.434 47.685 1.00 0.00 H +HETATM 6114 O HOH A1810 18.059 39.736 35.710 1.00 0.00 O +HETATM 6115 H1 HOH A1810 17.764 38.907 36.089 1.00 0.00 H +HETATM 6116 H2 HOH A1810 17.259 40.149 35.386 1.00 0.00 H +HETATM 6117 O HOH A1811 30.733 42.257 40.893 1.00 0.00 O +HETATM 6118 H1 HOH A1811 30.760 41.390 41.298 1.00 0.00 H +HETATM 6119 H2 HOH A1811 30.097 42.169 40.183 1.00 0.00 H +HETATM 6120 O HOH A1812 18.697 35.594 44.494 1.00 0.00 O +HETATM 6121 H1 HOH A1812 18.174 35.546 45.293 1.00 0.00 H +HETATM 6122 H2 HOH A1812 19.603 35.515 44.794 1.00 0.00 H +HETATM 6123 O HOH A1813 33.222 40.581 42.802 1.00 0.00 O +HETATM 6124 H1 HOH A1813 32.935 40.176 43.620 1.00 0.00 H +HETATM 6125 H2 HOH A1813 33.796 39.929 42.399 1.00 0.00 H +HETATM 6126 O HOH A1814 33.075 37.749 35.767 1.00 0.00 O +HETATM 6127 H1 HOH A1814 33.843 37.393 35.318 1.00 0.00 H +HETATM 6128 H2 HOH A1814 33.151 38.697 35.655 1.00 0.00 H +HETATM 6129 O HOH A1815 33.875 39.628 39.373 1.00 0.00 O +HETATM 6130 H1 HOH A1815 33.873 39.360 40.292 1.00 0.00 H +HETATM 6131 H2 HOH A1815 32.950 39.649 39.127 1.00 0.00 H +HETATM 6132 O HOH A1816 18.970 37.247 47.870 1.00 0.00 O +HETATM 6133 H1 HOH A1816 18.734 37.249 48.798 1.00 0.00 H +HETATM 6134 H2 HOH A1816 18.311 36.691 47.456 1.00 0.00 H +HETATM 6135 O HOH A1817 19.118 48.536 53.170 1.00 0.00 O +HETATM 6136 H1 HOH A1817 19.436 48.681 54.061 1.00 0.00 H +HETATM 6137 H2 HOH A1817 18.175 48.694 53.224 1.00 0.00 H +HETATM 6138 O HOH A1818 19.221 35.118 52.189 1.00 0.00 O +HETATM 6139 H1 HOH A1818 18.669 34.465 51.757 1.00 0.00 H +HETATM 6140 H2 HOH A1818 19.936 34.611 52.574 1.00 0.00 H +HETATM 6141 O HOH A1819 18.148 50.601 49.111 1.00 0.00 O +HETATM 6142 H1 HOH A1819 17.432 50.103 48.717 1.00 0.00 H +HETATM 6143 H2 HOH A1819 17.713 51.242 49.673 1.00 0.00 H +HETATM 6144 O HOH A1820 31.805 37.435 42.056 1.00 0.00 O +HETATM 6145 H1 HOH A1820 31.820 36.630 41.537 1.00 0.00 H +HETATM 6146 H2 HOH A1820 32.393 37.257 42.790 1.00 0.00 H +HETATM 6147 O HOH A1821 24.906 39.261 42.264 1.00 0.00 O +HETATM 6148 H1 HOH A1821 24.469 38.711 41.613 1.00 0.00 H +HETATM 6149 H2 HOH A1821 25.831 39.024 42.194 1.00 0.00 H +HETATM 6150 O HOH A1822 30.269 35.931 38.612 1.00 0.00 O +HETATM 6151 H1 HOH A1822 29.809 36.698 38.270 1.00 0.00 H +HETATM 6152 H2 HOH A1822 29.635 35.219 38.537 1.00 0.00 H +HETATM 6153 O HOH A1823 23.994 38.022 39.983 1.00 0.00 O +HETATM 6154 H1 HOH A1823 24.505 38.572 39.388 1.00 0.00 H +HETATM 6155 H2 HOH A1823 23.115 38.011 39.604 1.00 0.00 H +HETATM 6156 O HOH A1824 21.545 48.456 40.458 1.00 0.00 O +HETATM 6157 H1 HOH A1824 21.322 47.548 40.256 1.00 0.00 H +HETATM 6158 H2 HOH A1824 22.293 48.393 41.053 1.00 0.00 H +HETATM 6159 O HOH A1825 28.925 42.509 24.672 1.00 0.00 O +HETATM 6160 H1 HOH A1825 28.953 41.603 24.981 1.00 0.00 H +HETATM 6161 H2 HOH A1825 28.980 42.439 23.719 1.00 0.00 H +HETATM 6162 O HOH A1826 26.455 43.491 25.434 1.00 0.00 O +HETATM 6163 H1 HOH A1826 25.889 42.774 25.150 1.00 0.00 H +HETATM 6164 H2 HOH A1826 27.304 43.299 25.035 1.00 0.00 H +HETATM 6165 O HOH A1827 20.831 47.242 27.433 1.00 0.00 O +HETATM 6166 H1 HOH A1827 20.202 47.806 27.883 1.00 0.00 H +HETATM 6167 H2 HOH A1827 20.356 46.424 27.285 1.00 0.00 H +HETATM 6168 O HOH A1828 29.539 48.345 23.886 1.00 0.00 O +HETATM 6169 H1 HOH A1828 29.032 48.138 24.671 1.00 0.00 H +HETATM 6170 H2 HOH A1828 29.485 49.297 23.810 1.00 0.00 H +HETATM 6171 O HOH A1829 24.384 49.581 27.718 1.00 0.00 O +HETATM 6172 H1 HOH A1829 25.292 49.389 27.954 1.00 0.00 H +HETATM 6173 H2 HOH A1829 24.279 49.205 26.845 1.00 0.00 H +HETATM 6174 O HOH A1830 18.212 41.002 20.862 1.00 0.00 O +HETATM 6175 H1 HOH A1830 17.315 41.160 20.566 1.00 0.00 H +HETATM 6176 H2 HOH A1830 18.724 40.947 20.056 1.00 0.00 H +HETATM 6177 O HOH A1831 16.155 43.647 26.300 1.00 0.00 O +HETATM 6178 H1 HOH A1831 16.985 43.179 26.391 1.00 0.00 H +HETATM 6179 H2 HOH A1831 16.218 44.082 25.449 1.00 0.00 H +HETATM 6180 O HOH A1832 26.015 46.009 26.335 1.00 0.00 O +HETATM 6181 H1 HOH A1832 26.099 45.132 25.959 1.00 0.00 H +HETATM 6182 H2 HOH A1832 25.834 45.855 27.262 1.00 0.00 H +HETATM 6183 O HOH A1833 18.274 38.497 28.211 1.00 0.00 O +HETATM 6184 H1 HOH A1833 18.679 37.966 28.897 1.00 0.00 H +HETATM 6185 H2 HOH A1833 17.972 39.284 28.664 1.00 0.00 H +HETATM 6186 O HOH A1834 27.644 39.962 26.008 1.00 0.00 O +HETATM 6187 H1 HOH A1834 28.113 39.387 26.613 1.00 0.00 H +HETATM 6188 H2 HOH A1834 28.046 39.791 25.156 1.00 0.00 H +HETATM 6189 O HOH A1835 20.179 38.708 22.214 1.00 0.00 O +HETATM 6190 H1 HOH A1835 20.410 38.158 22.962 1.00 0.00 H +HETATM 6191 H2 HOH A1835 19.846 39.516 22.605 1.00 0.00 H +HETATM 6192 O HOH A1836 30.459 36.900 22.111 1.00 0.00 O +HETATM 6193 H1 HOH A1836 30.578 35.952 22.064 1.00 0.00 H +HETATM 6194 H2 HOH A1836 29.570 37.014 22.447 1.00 0.00 H +HETATM 6195 O HOH A1837 18.640 42.461 26.232 1.00 0.00 O +HETATM 6196 H1 HOH A1837 19.319 42.126 26.818 1.00 0.00 H +HETATM 6197 H2 HOH A1837 18.752 41.960 25.424 1.00 0.00 H +HETATM 6198 O HOH A1838 23.081 42.587 25.929 1.00 0.00 O +HETATM 6199 H1 HOH A1838 23.490 43.079 26.641 1.00 0.00 H +HETATM 6200 H2 HOH A1838 23.754 41.966 25.650 1.00 0.00 H +HETATM 6201 O HOH A1839 34.916 41.554 28.584 1.00 0.00 O +HETATM 6202 H1 HOH A1839 34.002 41.837 28.583 1.00 0.00 H +HETATM 6203 H2 HOH A1839 35.136 41.457 29.510 1.00 0.00 H +HETATM 6204 O HOH A1840 28.932 46.608 21.857 1.00 0.00 O +HETATM 6205 H1 HOH A1840 29.581 46.763 21.171 1.00 0.00 H +HETATM 6206 H2 HOH A1840 29.141 47.250 22.535 1.00 0.00 H +HETATM 6207 O HOH A1841 22.778 46.883 29.299 1.00 0.00 O +HETATM 6208 H1 HOH A1841 22.829 47.761 29.676 1.00 0.00 H +HETATM 6209 H2 HOH A1841 22.173 46.974 28.562 1.00 0.00 H +HETATM 6210 O HOH A1842 31.237 39.254 25.540 1.00 0.00 O +HETATM 6211 H1 HOH A1842 30.702 39.010 26.295 1.00 0.00 H +HETATM 6212 H2 HOH A1842 30.610 39.349 24.823 1.00 0.00 H +HETATM 6213 O HOH A1843 20.271 39.287 26.475 1.00 0.00 O +HETATM 6214 H1 HOH A1843 20.620 40.027 26.972 1.00 0.00 H +HETATM 6215 H2 HOH A1843 19.639 38.878 27.066 1.00 0.00 H +HETATM 6216 O HOH A1844 22.874 49.511 29.996 1.00 0.00 O +HETATM 6217 H1 HOH A1844 23.391 49.709 29.216 1.00 0.00 H +HETATM 6218 H2 HOH A1844 22.044 49.967 29.856 1.00 0.00 H +HETATM 6219 O HOH A1845 17.543 47.271 19.399 1.00 0.00 O +HETATM 6220 H1 HOH A1845 16.885 47.501 18.743 1.00 0.00 H +HETATM 6221 H2 HOH A1845 17.755 48.100 19.828 1.00 0.00 H +HETATM 6222 O HOH A1846 33.667 37.902 25.665 1.00 0.00 O +HETATM 6223 H1 HOH A1846 32.800 38.306 25.709 1.00 0.00 H +HETATM 6224 H2 HOH A1846 34.143 38.276 26.406 1.00 0.00 H +HETATM 6225 O HOH A1847 31.992 47.989 22.341 1.00 0.00 O +HETATM 6226 H1 HOH A1847 31.396 47.994 23.089 1.00 0.00 H +HETATM 6227 H2 HOH A1847 32.850 47.797 22.720 1.00 0.00 H +HETATM 6228 O HOH A1848 29.995 45.112 29.440 1.00 0.00 O +HETATM 6229 H1 HOH A1848 29.932 45.693 28.682 1.00 0.00 H +HETATM 6230 H2 HOH A1848 30.841 45.324 29.835 1.00 0.00 H +HETATM 6231 O HOH A1849 27.447 44.225 21.872 1.00 0.00 O +HETATM 6232 H1 HOH A1849 26.531 44.504 21.851 1.00 0.00 H +HETATM 6233 H2 HOH A1849 27.947 45.039 21.803 1.00 0.00 H +HETATM 6234 O HOH A1850 27.228 40.253 19.441 1.00 0.00 O +HETATM 6235 H1 HOH A1850 26.539 40.909 19.542 1.00 0.00 H +HETATM 6236 H2 HOH A1850 28.043 40.754 19.468 1.00 0.00 H +HETATM 6237 O HOH A1851 32.569 47.543 28.320 1.00 0.00 O +HETATM 6238 H1 HOH A1851 31.739 47.333 27.892 1.00 0.00 H +HETATM 6239 H2 HOH A1851 33.224 47.454 27.627 1.00 0.00 H +HETATM 6240 O HOH A1852 30.825 45.039 23.251 1.00 0.00 O +HETATM 6241 H1 HOH A1852 30.036 45.417 22.863 1.00 0.00 H +HETATM 6242 H2 HOH A1852 30.614 44.944 24.180 1.00 0.00 H +HETATM 6243 O HOH A1853 29.572 42.428 29.216 1.00 0.00 O +HETATM 6244 H1 HOH A1853 29.641 43.379 29.299 1.00 0.00 H +HETATM 6245 H2 HOH A1853 28.757 42.288 28.734 1.00 0.00 H +HETATM 6246 O HOH A1854 23.459 44.803 24.154 1.00 0.00 O +HETATM 6247 H1 HOH A1854 23.299 44.045 24.716 1.00 0.00 H +HETATM 6248 H2 HOH A1854 22.837 45.463 24.460 1.00 0.00 H +HETATM 6249 O HOH A1855 24.370 47.964 25.426 1.00 0.00 O +HETATM 6250 H1 HOH A1855 23.515 47.563 25.269 1.00 0.00 H +HETATM 6251 H2 HOH A1855 24.924 47.241 25.719 1.00 0.00 H +HETATM 6252 O HOH A1856 20.953 41.691 27.580 1.00 0.00 O +HETATM 6253 H1 HOH A1856 21.675 42.052 27.065 1.00 0.00 H +HETATM 6254 H2 HOH A1856 21.219 41.823 28.490 1.00 0.00 H +HETATM 6255 O HOH A1857 22.365 48.657 32.578 1.00 0.00 O +HETATM 6256 H1 HOH A1857 21.412 48.735 32.621 1.00 0.00 H +HETATM 6257 H2 HOH A1857 22.597 49.013 31.720 1.00 0.00 H +HETATM 6258 O HOH A1858 29.173 45.784 18.281 1.00 0.00 O +HETATM 6259 H1 HOH A1858 29.575 44.923 18.174 1.00 0.00 H +HETATM 6260 H2 HOH A1858 29.787 46.269 18.833 1.00 0.00 H +HETATM 6261 O HOH A1859 21.656 44.845 30.749 1.00 0.00 O +HETATM 6262 H1 HOH A1859 22.113 45.548 30.287 1.00 0.00 H +HETATM 6263 H2 HOH A1859 20.779 44.836 30.366 1.00 0.00 H +HETATM 6264 O HOH A1860 31.142 36.209 18.121 1.00 0.00 O +HETATM 6265 H1 HOH A1860 31.446 35.335 18.369 1.00 0.00 H +HETATM 6266 H2 HOH A1860 31.943 36.693 17.921 1.00 0.00 H +HETATM 6267 O HOH A1861 18.278 43.474 22.283 1.00 0.00 O +HETATM 6268 H1 HOH A1861 18.648 44.028 21.595 1.00 0.00 H +HETATM 6269 H2 HOH A1861 18.383 42.581 21.953 1.00 0.00 H +HETATM 6270 O HOH A1862 16.797 47.790 27.175 1.00 0.00 O +HETATM 6271 H1 HOH A1862 16.610 47.880 26.241 1.00 0.00 H +HETATM 6272 H2 HOH A1862 16.179 47.126 27.481 1.00 0.00 H +HETATM 6273 O HOH A1863 16.018 48.560 22.179 1.00 0.00 O +HETATM 6274 H1 HOH A1863 15.275 48.767 21.611 1.00 0.00 H +HETATM 6275 H2 HOH A1863 16.774 48.943 21.734 1.00 0.00 H +HETATM 6276 O HOH A1864 34.367 48.902 32.227 1.00 0.00 O +HETATM 6277 H1 HOH A1864 33.722 49.298 31.641 1.00 0.00 H +HETATM 6278 H2 HOH A1864 35.114 48.704 31.662 1.00 0.00 H +HETATM 6279 O HOH A1865 29.258 50.689 17.859 1.00 0.00 O +HETATM 6280 H1 HOH A1865 28.492 50.327 17.413 1.00 0.00 H +HETATM 6281 H2 HOH A1865 28.998 51.580 18.095 1.00 0.00 H +HETATM 6282 O HOH A1866 31.971 41.577 32.987 1.00 0.00 O +HETATM 6283 H1 HOH A1866 32.430 42.152 32.374 1.00 0.00 H +HETATM 6284 H2 HOH A1866 31.373 41.071 32.439 1.00 0.00 H +HETATM 6285 O HOH A1867 18.791 48.370 28.906 1.00 0.00 O +HETATM 6286 H1 HOH A1867 18.077 48.254 28.279 1.00 0.00 H +HETATM 6287 H2 HOH A1867 18.533 47.845 29.664 1.00 0.00 H +HETATM 6288 O HOH A1868 24.518 39.259 30.771 1.00 0.00 O +HETATM 6289 H1 HOH A1868 24.682 39.769 31.565 1.00 0.00 H +HETATM 6290 H2 HOH A1868 24.053 38.481 31.079 1.00 0.00 H +HETATM 6291 O HOH A1869 30.249 40.515 31.045 1.00 0.00 O +HETATM 6292 H1 HOH A1869 29.602 39.822 30.916 1.00 0.00 H +HETATM 6293 H2 HOH A1869 29.945 41.233 30.489 1.00 0.00 H +HETATM 6294 O HOH A1870 27.787 41.846 35.128 1.00 0.00 O +HETATM 6295 H1 HOH A1870 27.640 41.288 34.364 1.00 0.00 H +HETATM 6296 H2 HOH A1870 28.614 42.291 34.944 1.00 0.00 H +HETATM 6297 O HOH A1871 23.992 37.516 19.892 1.00 0.00 O +HETATM 6298 H1 HOH A1871 23.327 38.169 20.113 1.00 0.00 H +HETATM 6299 H2 HOH A1871 23.700 36.719 20.335 1.00 0.00 H +HETATM 6300 O HOH A1872 21.626 41.901 23.571 1.00 0.00 O +HETATM 6301 H1 HOH A1872 20.749 41.569 23.764 1.00 0.00 H +HETATM 6302 H2 HOH A1872 21.967 42.182 24.420 1.00 0.00 H +HETATM 6303 O HOH A1873 28.808 41.881 22.011 1.00 0.00 O +HETATM 6304 H1 HOH A1873 28.255 42.655 21.910 1.00 0.00 H +HETATM 6305 H2 HOH A1873 29.206 41.756 21.149 1.00 0.00 H +HETATM 6306 O HOH A1874 24.795 44.068 33.385 1.00 0.00 O +HETATM 6307 H1 HOH A1874 25.284 43.452 32.840 1.00 0.00 H +HETATM 6308 H2 HOH A1874 25.124 43.916 34.271 1.00 0.00 H +HETATM 6309 O HOH A1875 29.137 39.705 23.736 1.00 0.00 O +HETATM 6310 H1 HOH A1875 29.071 40.334 23.017 1.00 0.00 H +HETATM 6311 H2 HOH A1875 28.813 38.884 23.366 1.00 0.00 H +HETATM 6312 O HOH A1876 25.169 38.536 35.013 1.00 0.00 O +HETATM 6313 H1 HOH A1876 25.341 37.750 34.495 1.00 0.00 H +HETATM 6314 H2 HOH A1876 25.981 38.687 35.497 1.00 0.00 H +HETATM 6315 O HOH A1877 17.056 37.000 26.182 1.00 0.00 O +HETATM 6316 H1 HOH A1877 17.570 37.420 26.871 1.00 0.00 H +HETATM 6317 H2 HOH A1877 17.455 36.137 26.078 1.00 0.00 H +HETATM 6318 O HOH A1878 16.653 40.018 17.112 1.00 0.00 O +HETATM 6319 H1 HOH A1878 16.451 39.088 17.215 1.00 0.00 H +HETATM 6320 H2 HOH A1878 16.132 40.295 16.358 1.00 0.00 H +HETATM 6321 O HOH A1879 27.365 42.142 27.713 1.00 0.00 O +HETATM 6322 H1 HOH A1879 26.917 42.768 27.144 1.00 0.00 H +HETATM 6323 H2 HOH A1879 27.374 41.327 27.211 1.00 0.00 H +HETATM 6324 O HOH A1880 25.199 41.017 25.117 1.00 0.00 O +HETATM 6325 H1 HOH A1880 24.989 40.466 24.363 1.00 0.00 H +HETATM 6326 H2 HOH A1880 25.930 40.570 25.544 1.00 0.00 H +HETATM 6327 O HOH A1881 19.295 40.538 24.308 1.00 0.00 O +HETATM 6328 H1 HOH A1881 19.694 40.061 25.036 1.00 0.00 H +HETATM 6329 H2 HOH A1881 18.498 40.046 24.108 1.00 0.00 H +HETATM 6330 O HOH A1882 24.993 41.823 19.476 1.00 0.00 O +HETATM 6331 H1 HOH A1882 24.431 41.691 20.240 1.00 0.00 H +HETATM 6332 H2 HOH A1882 24.662 42.624 19.071 1.00 0.00 H +HETATM 6333 O HOH A1883 29.427 38.416 27.443 1.00 0.00 O +HETATM 6334 H1 HOH A1883 29.242 38.560 28.371 1.00 0.00 H +HETATM 6335 H2 HOH A1883 29.392 37.465 27.337 1.00 0.00 H +HETATM 6336 O HOH A1884 23.940 43.734 17.826 1.00 0.00 O +HETATM 6337 H1 HOH A1884 23.298 43.114 17.479 1.00 0.00 H +HETATM 6338 H2 HOH A1884 24.633 43.755 17.166 1.00 0.00 H +HETATM 6339 O HOH A1885 31.647 36.036 32.888 1.00 0.00 O +HETATM 6340 H1 HOH A1885 32.040 35.344 33.419 1.00 0.00 H +HETATM 6341 H2 HOH A1885 32.347 36.313 32.298 1.00 0.00 H +HETATM 6342 O HOH A1886 18.314 46.819 31.169 1.00 0.00 O +HETATM 6343 H1 HOH A1886 17.710 46.437 31.806 1.00 0.00 H +HETATM 6344 H2 HOH A1886 18.872 47.400 31.686 1.00 0.00 H +HETATM 6345 O HOH A1887 24.337 43.741 28.002 1.00 0.00 O +HETATM 6346 H1 HOH A1887 24.534 43.040 28.623 1.00 0.00 H +HETATM 6347 H2 HOH A1887 24.674 44.533 28.420 1.00 0.00 H +HETATM 6348 O HOH A1888 17.385 38.621 23.972 1.00 0.00 O +HETATM 6349 H1 HOH A1888 17.351 38.000 24.699 1.00 0.00 H +HETATM 6350 H2 HOH A1888 17.484 38.073 23.193 1.00 0.00 H +HETATM 6351 O HOH A1889 22.006 42.197 30.102 1.00 0.00 O +HETATM 6352 H1 HOH A1889 21.884 43.110 30.361 1.00 0.00 H +HETATM 6353 H2 HOH A1889 22.955 42.098 30.015 1.00 0.00 H +HETATM 6354 O HOH A1890 21.274 46.659 20.768 1.00 0.00 O +HETATM 6355 H1 HOH A1890 20.583 46.003 20.680 1.00 0.00 H +HETATM 6356 H2 HOH A1890 22.026 46.276 20.315 1.00 0.00 H +HETATM 6357 O HOH A1891 30.217 46.724 27.222 1.00 0.00 O +HETATM 6358 H1 HOH A1891 29.487 47.205 26.833 1.00 0.00 H +HETATM 6359 H2 HOH A1891 30.295 45.934 26.686 1.00 0.00 H +HETATM 6360 O HOH A1892 26.357 38.242 21.025 1.00 0.00 O +HETATM 6361 H1 HOH A1892 25.606 37.901 20.539 1.00 0.00 H +HETATM 6362 H2 HOH A1892 26.750 38.887 20.437 1.00 0.00 H +HETATM 6363 O HOH A1893 26.023 46.069 31.748 1.00 0.00 O +HETATM 6364 H1 HOH A1893 26.836 45.564 31.739 1.00 0.00 H +HETATM 6365 H2 HOH A1893 25.460 45.604 32.368 1.00 0.00 H +HETATM 6366 O HOH A1894 29.658 41.544 19.443 1.00 0.00 O +HETATM 6367 H1 HOH A1894 29.965 42.234 18.855 1.00 0.00 H +HETATM 6368 H2 HOH A1894 30.061 40.744 19.105 1.00 0.00 H +HETATM 6369 O HOH A1895 21.721 46.876 24.909 1.00 0.00 O +HETATM 6370 H1 HOH A1895 20.922 46.456 24.594 1.00 0.00 H +HETATM 6371 H2 HOH A1895 21.519 47.132 25.809 1.00 0.00 H +HETATM 6372 O HOH A1896 26.809 47.895 20.648 1.00 0.00 O +HETATM 6373 H1 HOH A1896 27.497 47.408 21.103 1.00 0.00 H +HETATM 6374 H2 HOH A1896 26.178 48.115 21.333 1.00 0.00 H +HETATM 6375 O HOH A1897 19.112 44.637 29.737 1.00 0.00 O +HETATM 6376 H1 HOH A1897 18.755 45.414 30.168 1.00 0.00 H +HETATM 6377 H2 HOH A1897 18.706 43.902 30.194 1.00 0.00 H +HETATM 6378 O HOH A1898 22.138 44.675 33.427 1.00 0.00 O +HETATM 6379 H1 HOH A1898 21.945 44.790 32.497 1.00 0.00 H +HETATM 6380 H2 HOH A1898 23.035 44.342 33.446 1.00 0.00 H +HETATM 6381 O HOH A1899 27.080 48.587 31.341 1.00 0.00 O +HETATM 6382 H1 HOH A1899 26.734 47.717 31.538 1.00 0.00 H +HETATM 6383 H2 HOH A1899 26.444 49.191 31.724 1.00 0.00 H +HETATM 6384 O HOH A1900 30.656 43.449 17.742 1.00 0.00 O +HETATM 6385 H1 HOH A1900 30.539 43.577 16.800 1.00 0.00 H +HETATM 6386 H2 HOH A1900 31.604 43.406 17.862 1.00 0.00 H +HETATM 6387 O HOH A1901 32.378 45.830 30.499 1.00 0.00 O +HETATM 6388 H1 HOH A1901 32.364 46.380 31.282 1.00 0.00 H +HETATM 6389 H2 HOH A1901 32.664 46.418 29.799 1.00 0.00 H +HETATM 6390 O HOH A1902 27.994 47.889 26.123 1.00 0.00 O +HETATM 6391 H1 HOH A1902 27.336 47.208 25.987 1.00 0.00 H +HETATM 6392 H2 HOH A1902 27.694 48.362 26.898 1.00 0.00 H +HETATM 6393 O HOH A1903 25.034 48.153 22.724 1.00 0.00 O +HETATM 6394 H1 HOH A1903 25.082 48.235 23.677 1.00 0.00 H +HETATM 6395 H2 HOH A1903 24.135 48.398 22.507 1.00 0.00 H +HETATM 6396 O HOH A1904 16.065 43.332 18.180 1.00 0.00 O +HETATM 6397 H1 HOH A1904 15.993 42.514 18.671 1.00 0.00 H +HETATM 6398 H2 HOH A1904 15.992 44.017 18.844 1.00 0.00 H +HETATM 6399 O HOH A1905 24.943 45.458 21.980 1.00 0.00 O +HETATM 6400 H1 HOH A1905 25.055 46.381 22.205 1.00 0.00 H +HETATM 6401 H2 HOH A1905 24.440 45.093 22.708 1.00 0.00 H +HETATM 6402 O HOH A1906 26.796 48.455 28.567 1.00 0.00 O +HETATM 6403 H1 HOH A1906 27.073 48.674 29.457 1.00 0.00 H +HETATM 6404 H2 HOH A1906 26.339 47.619 28.657 1.00 0.00 H +HETATM 6405 O HOH A1907 31.341 48.967 17.867 1.00 0.00 O +HETATM 6406 H1 HOH A1907 31.129 48.377 18.590 1.00 0.00 H +HETATM 6407 H2 HOH A1907 30.667 49.645 17.905 1.00 0.00 H +HETATM 6408 O HOH A1908 29.837 48.885 31.892 1.00 0.00 O +HETATM 6409 H1 HOH A1908 29.723 49.191 32.792 1.00 0.00 H +HETATM 6410 H2 HOH A1908 28.946 48.771 31.563 1.00 0.00 H +HETATM 6411 O HOH A1909 19.733 37.112 30.061 1.00 0.00 O +HETATM 6412 H1 HOH A1909 20.430 36.794 29.487 1.00 0.00 H +HETATM 6413 H2 HOH A1909 20.193 37.482 30.814 1.00 0.00 H +HETATM 6414 O HOH A1910 30.996 47.125 19.974 1.00 0.00 O +HETATM 6415 H1 HOH A1910 31.333 47.587 20.742 1.00 0.00 H +HETATM 6416 H2 HOH A1910 31.676 46.485 19.763 1.00 0.00 H +HETATM 6417 O HOH A1911 26.066 47.003 35.646 1.00 0.00 O +HETATM 6418 H1 HOH A1911 25.569 46.854 36.450 1.00 0.00 H +HETATM 6419 H2 HOH A1911 25.400 47.059 34.960 1.00 0.00 H +HETATM 6420 O HOH A1912 19.110 45.092 20.181 1.00 0.00 O +HETATM 6421 H1 HOH A1912 18.568 45.798 19.829 1.00 0.00 H +HETATM 6422 H2 HOH A1912 19.327 44.555 19.419 1.00 0.00 H +HETATM 6423 O HOH A1913 28.607 38.450 30.039 1.00 0.00 O +HETATM 6424 H1 HOH A1913 28.978 37.719 30.533 1.00 0.00 H +HETATM 6425 H2 HOH A1913 27.683 38.222 29.931 1.00 0.00 H +HETATM 6426 O HOH A1914 31.583 39.068 20.979 1.00 0.00 O +HETATM 6427 H1 HOH A1914 31.078 39.057 20.166 1.00 0.00 H +HETATM 6428 H2 HOH A1914 31.252 38.320 21.477 1.00 0.00 H +HETATM 6429 O HOH A1915 23.384 41.287 21.606 1.00 0.00 O +HETATM 6430 H1 HOH A1915 22.757 41.671 22.219 1.00 0.00 H +HETATM 6431 H2 HOH A1915 23.925 40.711 22.147 1.00 0.00 H +HETATM 6432 O HOH A1916 24.697 41.888 29.926 1.00 0.00 O +HETATM 6433 H1 HOH A1916 25.391 42.180 30.516 1.00 0.00 H +HETATM 6434 H2 HOH A1916 24.718 40.932 29.985 1.00 0.00 H +HETATM 6435 O HOH A1917 27.916 37.343 23.019 1.00 0.00 O +HETATM 6436 H1 HOH A1917 27.363 37.592 22.279 1.00 0.00 H +HETATM 6437 H2 HOH A1917 27.327 36.878 23.613 1.00 0.00 H +HETATM 6438 O HOH A1918 21.981 39.343 20.307 1.00 0.00 O +HETATM 6439 H1 HOH A1918 22.428 40.093 20.700 1.00 0.00 H +HETATM 6440 H2 HOH A1918 21.328 39.085 20.958 1.00 0.00 H +HETATM 6441 O HOH A1919 32.690 39.628 30.276 1.00 0.00 O +HETATM 6442 H1 HOH A1919 31.831 39.856 30.632 1.00 0.00 H +HETATM 6443 H2 HOH A1919 32.764 40.153 29.478 1.00 0.00 H +HETATM 6444 O HOH A1920 30.402 44.407 25.895 1.00 0.00 O +HETATM 6445 H1 HOH A1920 29.798 43.736 25.579 1.00 0.00 H +HETATM 6446 H2 HOH A1920 31.235 43.948 26.004 1.00 0.00 H +HETATM 6447 O HOH A1921 20.352 46.086 17.060 1.00 0.00 O +HETATM 6448 H1 HOH A1921 20.293 45.332 17.646 1.00 0.00 H +HETATM 6449 H2 HOH A1921 20.855 45.768 16.310 1.00 0.00 H +HETATM 6450 O HOH A1922 20.065 43.464 18.161 1.00 0.00 O +HETATM 6451 H1 HOH A1922 19.632 42.635 18.366 1.00 0.00 H +HETATM 6452 H2 HOH A1922 20.945 43.212 17.882 1.00 0.00 H +HETATM 6453 O HOH A1923 18.019 49.713 20.621 1.00 0.00 O +HETATM 6454 H1 HOH A1923 18.960 49.572 20.514 1.00 0.00 H +HETATM 6455 H2 HOH A1923 17.895 50.645 20.438 1.00 0.00 H +HETATM 6456 O HOH A1924 28.774 46.908 35.485 1.00 0.00 O +HETATM 6457 H1 HOH A1924 27.821 46.856 35.564 1.00 0.00 H +HETATM 6458 H2 HOH A1924 29.103 46.528 36.299 1.00 0.00 H +HETATM 6459 O HOH A1925 17.110 45.714 33.412 1.00 0.00 O +HETATM 6460 H1 HOH A1925 17.882 45.154 33.496 1.00 0.00 H +HETATM 6461 H2 HOH A1925 16.488 45.361 34.047 1.00 0.00 H +HETATM 6462 O HOH A1926 24.329 47.321 17.349 1.00 0.00 O +HETATM 6463 H1 HOH A1926 23.895 46.970 18.127 1.00 0.00 H +HETATM 6464 H2 HOH A1926 25.260 47.319 17.574 1.00 0.00 H +HETATM 6465 O HOH A1927 23.486 47.024 34.460 1.00 0.00 O +HETATM 6466 H1 HOH A1927 23.159 47.735 33.909 1.00 0.00 H +HETATM 6467 H2 HOH A1927 23.038 46.243 34.136 1.00 0.00 H +HETATM 6468 O HOH A1928 26.956 47.346 18.028 1.00 0.00 O +HETATM 6469 H1 HOH A1928 26.867 47.593 18.949 1.00 0.00 H +HETATM 6470 H2 HOH A1928 27.693 46.735 18.015 1.00 0.00 H +HETATM 6471 O HOH A1929 32.035 47.413 32.738 1.00 0.00 O +HETATM 6472 H1 HOH A1929 32.815 47.966 32.682 1.00 0.00 H +HETATM 6473 H2 HOH A1929 31.322 47.972 32.427 1.00 0.00 H +HETATM 6474 O HOH A1930 19.294 44.037 33.509 1.00 0.00 O +HETATM 6475 H1 HOH A1930 19.327 43.348 34.173 1.00 0.00 H +HETATM 6476 H2 HOH A1930 20.194 44.359 33.455 1.00 0.00 H +HETATM 6477 O HOH A1931 23.553 45.764 19.585 1.00 0.00 O +HETATM 6478 H1 HOH A1931 24.123 45.604 20.338 1.00 0.00 H +HETATM 6479 H2 HOH A1931 23.710 45.020 19.004 1.00 0.00 H +HETATM 6480 O HOH A1932 21.981 40.662 32.463 1.00 0.00 O +HETATM 6481 H1 HOH A1932 21.612 39.796 32.288 1.00 0.00 H +HETATM 6482 H2 HOH A1932 21.854 41.146 31.647 1.00 0.00 H +HETATM 6483 O HOH A1933 25.919 43.682 15.953 1.00 0.00 O +HETATM 6484 H1 HOH A1933 26.626 43.045 15.856 1.00 0.00 H +HETATM 6485 H2 HOH A1933 26.352 44.533 15.886 1.00 0.00 H +HETATM 6486 O HOH A1934 30.095 45.616 33.483 1.00 0.00 O +HETATM 6487 H1 HOH A1934 30.809 46.209 33.249 1.00 0.00 H +HETATM 6488 H2 HOH A1934 29.623 46.073 34.179 1.00 0.00 H +HETATM 6489 O HOH A1935 30.110 43.034 34.328 1.00 0.00 O +HETATM 6490 H1 HOH A1935 30.782 42.534 33.864 1.00 0.00 H +HETATM 6491 H2 HOH A1935 30.154 43.909 33.942 1.00 0.00 H +HETATM 6492 O HOH A1936 25.342 46.113 29.095 1.00 0.00 O +HETATM 6493 H1 HOH A1936 25.606 46.036 30.012 1.00 0.00 H +HETATM 6494 H2 HOH A1936 24.432 46.407 29.132 1.00 0.00 H +HETATM 6495 O HOH A1937 26.581 42.704 31.727 1.00 0.00 O +HETATM 6496 H1 HOH A1937 27.011 41.926 32.081 1.00 0.00 H +HETATM 6497 H2 HOH A1937 27.287 43.341 31.621 1.00 0.00 H +HETATM 6498 O HOH A1938 28.373 44.745 31.572 1.00 0.00 O +HETATM 6499 H1 HOH A1938 28.878 44.875 30.769 1.00 0.00 H +HETATM 6500 H2 HOH A1938 28.966 45.014 32.274 1.00 0.00 H +HETATM 6501 O HOH A1939 22.090 41.943 16.972 1.00 0.00 O +HETATM 6502 H1 HOH A1939 22.022 41.008 17.166 1.00 0.00 H +HETATM 6503 H2 HOH A1939 21.626 42.050 16.141 1.00 0.00 H +HETATM 6504 O HOH A1940 24.639 40.458 33.187 1.00 0.00 O +HETATM 6505 H1 HOH A1940 24.658 39.821 33.901 1.00 0.00 H +HETATM 6506 H2 HOH A1940 23.708 40.634 33.048 1.00 0.00 H +HETATM 6507 O HOH A1941 27.332 40.352 32.923 1.00 0.00 O +HETATM 6508 H1 HOH A1941 26.378 40.315 32.991 1.00 0.00 H +HETATM 6509 H2 HOH A1941 27.606 39.435 32.893 1.00 0.00 H +HETATM 6510 O HOH A1942 21.393 39.263 17.690 1.00 0.00 O +HETATM 6511 H1 HOH A1942 22.069 38.684 17.337 1.00 0.00 H +HETATM 6512 H2 HOH A1942 21.584 39.309 18.627 1.00 0.00 H +HETATM 6513 O HOH A1943 23.353 37.331 17.278 1.00 0.00 O +HETATM 6514 H1 HOH A1943 23.150 36.403 17.159 1.00 0.00 H +HETATM 6515 H2 HOH A1943 23.691 37.389 18.172 1.00 0.00 H +HETATM 6516 O HOH A1944 20.314 48.868 17.364 1.00 0.00 O +HETATM 6517 H1 HOH A1944 20.447 49.079 18.288 1.00 0.00 H +HETATM 6518 H2 HOH A1944 20.345 47.912 17.328 1.00 0.00 H +HETATM 6519 O HOH A1945 22.315 48.369 22.583 1.00 0.00 O +HETATM 6520 H1 HOH A1945 22.092 48.041 23.454 1.00 0.00 H +HETATM 6521 H2 HOH A1945 21.944 47.724 21.981 1.00 0.00 H +HETATM 6522 O HOH A1946 33.996 48.240 17.686 1.00 0.00 O +HETATM 6523 H1 HOH A1946 33.122 48.621 17.775 1.00 0.00 H +HETATM 6524 H2 HOH A1946 34.398 48.729 16.968 1.00 0.00 H +HETATM 6525 O HOH A1947 33.110 45.469 19.774 1.00 0.00 O +HETATM 6526 H1 HOH A1947 33.905 46.001 19.800 1.00 0.00 H +HETATM 6527 H2 HOH A1947 33.096 45.019 20.619 1.00 0.00 H +HETATM 6528 O HOH A1948 16.509 44.772 23.862 1.00 0.00 O +HETATM 6529 H1 HOH A1948 15.772 44.748 23.252 1.00 0.00 H +HETATM 6530 H2 HOH A1948 17.218 44.327 23.399 1.00 0.00 H +HETATM 6531 O HOH A1949 34.313 47.001 26.117 1.00 0.00 O +HETATM 6532 H1 HOH A1949 34.524 46.073 26.009 1.00 0.00 H +HETATM 6533 H2 HOH A1949 34.315 47.352 25.227 1.00 0.00 H +HETATM 6534 O HOH A1950 32.306 49.340 30.482 1.00 0.00 O +HETATM 6535 H1 HOH A1950 31.370 49.345 30.678 1.00 0.00 H +HETATM 6536 H2 HOH A1950 32.375 48.865 29.653 1.00 0.00 H +HETATM 6537 O HOH A1951 33.833 45.855 16.345 1.00 0.00 O +HETATM 6538 H1 HOH A1951 33.875 46.598 16.947 1.00 0.00 H +HETATM 6539 H2 HOH A1951 33.425 46.210 15.555 1.00 0.00 H +HETATM 6540 O HOH A1952 30.325 38.929 18.584 1.00 0.00 O +HETATM 6541 H1 HOH A1952 29.964 39.249 17.758 1.00 0.00 H +HETATM 6542 H2 HOH A1952 30.368 37.979 18.475 1.00 0.00 H +HETATM 6543 O HOH A1953 33.013 44.113 22.064 1.00 0.00 O +HETATM 6544 H1 HOH A1953 32.820 43.184 21.937 1.00 0.00 H +HETATM 6545 H2 HOH A1953 32.247 44.456 22.523 1.00 0.00 H +HETATM 6546 O HOH A1954 19.523 44.952 27.054 1.00 0.00 O +HETATM 6547 H1 HOH A1954 19.353 44.791 27.982 1.00 0.00 H +HETATM 6548 H2 HOH A1954 19.194 44.170 26.610 1.00 0.00 H +HETATM 6549 O HOH A1955 32.925 43.213 30.965 1.00 0.00 O +HETATM 6550 H1 HOH A1955 32.648 42.815 30.139 1.00 0.00 H +HETATM 6551 H2 HOH A1955 32.713 44.141 30.867 1.00 0.00 H +HETATM 6552 O HOH A1956 18.021 42.747 31.441 1.00 0.00 O +HETATM 6553 H1 HOH A1956 17.155 42.551 31.797 1.00 0.00 H +HETATM 6554 H2 HOH A1956 18.499 43.134 32.174 1.00 0.00 H +HETATM 6555 O HOH A1957 30.498 37.069 35.158 1.00 0.00 O +HETATM 6556 H1 HOH A1957 31.348 37.368 35.481 1.00 0.00 H +HETATM 6557 H2 HOH A1957 30.661 36.828 34.246 1.00 0.00 H +HETATM 6558 O HOH A1958 15.822 41.011 19.548 1.00 0.00 O +HETATM 6559 H1 HOH A1958 15.255 40.431 20.056 1.00 0.00 H +HETATM 6560 H2 HOH A1958 15.988 40.533 18.735 1.00 0.00 H +HETATM 6561 O HOH A1959 32.758 43.057 26.053 1.00 0.00 O +HETATM 6562 H1 HOH A1959 32.845 42.337 25.428 1.00 0.00 H +HETATM 6563 H2 HOH A1959 33.510 43.621 25.875 1.00 0.00 H +HETATM 6564 O HOH A1960 32.210 42.073 28.559 1.00 0.00 O +HETATM 6565 H1 HOH A1960 31.265 42.094 28.710 1.00 0.00 H +HETATM 6566 H2 HOH A1960 32.318 42.419 27.673 1.00 0.00 H +HETATM 6567 O HOH A1961 19.091 40.879 18.238 1.00 0.00 O +HETATM 6568 H1 HOH A1961 19.784 40.301 17.919 1.00 0.00 H +HETATM 6569 H2 HOH A1961 18.314 40.616 17.745 1.00 0.00 H +HETATM 6570 O HOH A1962 19.317 37.535 17.002 1.00 0.00 O +HETATM 6571 H1 HOH A1962 20.000 38.158 17.249 1.00 0.00 H +HETATM 6572 H2 HOH A1962 19.793 36.795 16.625 1.00 0.00 H +HETATM 6573 O HOH A1963 32.628 41.467 21.743 1.00 0.00 O +HETATM 6574 H1 HOH A1963 32.773 41.330 22.679 1.00 0.00 H +HETATM 6575 H2 HOH A1963 32.158 40.684 21.456 1.00 0.00 H +HETATM 6576 O HOH A1964 33.081 40.944 24.384 1.00 0.00 O +HETATM 6577 H1 HOH A1964 32.482 40.321 24.796 1.00 0.00 H +HETATM 6578 H2 HOH A1964 33.875 40.437 24.214 1.00 0.00 H +HETATM 6579 O HOH A1965 33.223 37.003 30.819 1.00 0.00 O +HETATM 6580 H1 HOH A1965 32.993 37.914 30.635 1.00 0.00 H +HETATM 6581 H2 HOH A1965 32.865 36.511 30.080 1.00 0.00 H +HETATM 6582 O HOH A1966 33.470 37.512 17.579 1.00 0.00 O +HETATM 6583 H1 HOH A1966 34.315 37.164 17.295 1.00 0.00 H +HETATM 6584 H2 HOH A1966 33.670 38.010 18.372 1.00 0.00 H +HETATM 6585 O HOH A1967 34.053 38.831 19.869 1.00 0.00 O +HETATM 6586 H1 HOH A1967 33.208 38.872 20.318 1.00 0.00 H +HETATM 6587 H2 HOH A1967 34.228 39.734 19.604 1.00 0.00 H +HETATM 6588 O HOH A1968 19.524 48.484 33.002 1.00 0.00 O +HETATM 6589 H1 HOH A1968 19.862 48.123 33.822 1.00 0.00 H +HETATM 6590 H2 HOH A1968 18.655 48.817 33.227 1.00 0.00 H +HETATM 6591 O HOH A1969 27.722 37.674 32.960 1.00 0.00 O +HETATM 6592 H1 HOH A1969 28.312 37.104 32.468 1.00 0.00 H +HETATM 6593 H2 HOH A1969 26.961 37.125 33.151 1.00 0.00 H +HETATM 6594 O HOH A1970 29.428 36.226 31.359 1.00 0.00 O +HETATM 6595 H1 HOH A1970 29.529 35.540 30.699 1.00 0.00 H +HETATM 6596 H2 HOH A1970 30.188 36.121 31.931 1.00 0.00 H +HETATM 6597 O HOH A1971 20.367 50.471 29.665 1.00 0.00 O +HETATM 6598 H1 HOH A1971 19.814 49.751 29.361 1.00 0.00 H +HETATM 6599 H2 HOH A1971 19.748 51.136 29.968 1.00 0.00 H +HETATM 6600 O HOH A1972 30.178 34.424 25.090 1.00 0.00 O +HETATM 6601 H1 HOH A1972 31.067 34.093 24.967 1.00 0.00 H +HETATM 6602 H2 HOH A1972 29.812 34.464 24.206 1.00 0.00 H +HETATM 6603 O HOH A1973 32.686 33.697 24.023 1.00 0.00 O +HETATM 6604 H1 HOH A1973 33.283 32.949 24.017 1.00 0.00 H +HETATM 6605 H2 HOH A1973 33.236 34.440 24.271 1.00 0.00 H +HETATM 6606 O HOH A1974 17.402 35.572 21.307 1.00 0.00 O +HETATM 6607 H1 HOH A1974 18.203 35.406 20.809 1.00 0.00 H +HETATM 6608 H2 HOH A1974 17.303 36.524 21.288 1.00 0.00 H +HETATM 6609 O HOH A1975 24.769 39.359 22.994 1.00 0.00 O +HETATM 6610 H1 HOH A1975 24.160 38.628 23.098 1.00 0.00 H +HETATM 6611 H2 HOH A1975 25.413 39.047 22.358 1.00 0.00 H +HETATM 6612 O HOH A1976 19.724 35.755 19.832 1.00 0.00 O +HETATM 6613 H1 HOH A1976 20.413 35.121 19.631 1.00 0.00 H +HETATM 6614 H2 HOH A1976 20.178 36.465 20.285 1.00 0.00 H +HETATM 6615 O HOH A1977 20.660 49.230 20.167 1.00 0.00 O +HETATM 6616 H1 HOH A1977 21.338 49.660 20.689 1.00 0.00 H +HETATM 6617 H2 HOH A1977 20.802 48.295 20.314 1.00 0.00 H +HETATM 6618 O HOH A1978 28.769 34.873 35.492 1.00 0.00 O +HETATM 6619 H1 HOH A1978 29.076 34.277 34.808 1.00 0.00 H +HETATM 6620 H2 HOH A1978 29.323 35.648 35.402 1.00 0.00 H +HETATM 6621 O HOH A1979 27.561 42.904 6.585 1.00 0.00 O +HETATM 6622 H1 HOH A1979 27.332 41.974 6.565 1.00 0.00 H +HETATM 6623 H2 HOH A1979 26.843 43.337 6.124 1.00 0.00 H +HETATM 6624 O HOH A1980 27.316 45.750 8.577 1.00 0.00 O +HETATM 6625 H1 HOH A1980 26.545 45.453 9.061 1.00 0.00 H +HETATM 6626 H2 HOH A1980 27.933 45.020 8.640 1.00 0.00 H +HETATM 6627 O HOH A1981 20.027 46.139 8.303 1.00 0.00 O +HETATM 6628 H1 HOH A1981 20.390 46.616 9.049 1.00 0.00 H +HETATM 6629 H2 HOH A1981 19.409 45.520 8.691 1.00 0.00 H +HETATM 6630 O HOH A1982 31.356 48.601 7.710 1.00 0.00 O +HETATM 6631 H1 HOH A1982 31.510 48.648 8.654 1.00 0.00 H +HETATM 6632 H2 HOH A1982 30.428 48.383 7.629 1.00 0.00 H +HETATM 6633 O HOH A1983 22.320 50.809 8.952 1.00 0.00 O +HETATM 6634 H1 HOH A1983 22.542 51.398 8.231 1.00 0.00 H +HETATM 6635 H2 HOH A1983 22.540 49.936 8.625 1.00 0.00 H +HETATM 6636 O HOH A1984 16.044 42.442 8.449 1.00 0.00 O +HETATM 6637 H1 HOH A1984 16.472 42.970 7.775 1.00 0.00 H +HETATM 6638 H2 HOH A1984 16.362 42.806 9.275 1.00 0.00 H +HETATM 6639 O HOH A1985 25.620 47.874 8.180 1.00 0.00 O +HETATM 6640 H1 HOH A1985 26.099 47.046 8.216 1.00 0.00 H +HETATM 6641 H2 HOH A1985 25.941 48.370 8.933 1.00 0.00 H +HETATM 6642 O HOH A1986 18.225 40.748 10.270 1.00 0.00 O +HETATM 6643 H1 HOH A1986 18.079 40.018 10.872 1.00 0.00 H +HETATM 6644 H2 HOH A1986 17.612 41.424 10.559 1.00 0.00 H +HETATM 6645 O HOH A1987 27.187 40.212 7.131 1.00 0.00 O +HETATM 6646 H1 HOH A1987 27.683 39.678 7.752 1.00 0.00 H +HETATM 6647 H2 HOH A1987 27.452 39.888 6.271 1.00 0.00 H +HETATM 6648 O HOH A1988 21.620 40.208 3.937 1.00 0.00 O +HETATM 6649 H1 HOH A1988 21.464 41.004 3.429 1.00 0.00 H +HETATM 6650 H2 HOH A1988 20.844 40.122 4.491 1.00 0.00 H +HETATM 6651 O HOH A1989 31.503 39.068 4.689 1.00 0.00 O +HETATM 6652 H1 HOH A1989 32.140 38.358 4.766 1.00 0.00 H +HETATM 6653 H2 HOH A1989 31.145 39.166 5.571 1.00 0.00 H +HETATM 6654 O HOH A1990 19.310 41.698 7.826 1.00 0.00 O +HETATM 6655 H1 HOH A1990 19.991 42.118 8.351 1.00 0.00 H +HETATM 6656 H2 HOH A1990 18.713 41.316 8.469 1.00 0.00 H +HETATM 6657 O HOH A1991 23.451 43.417 8.283 1.00 0.00 O +HETATM 6658 H1 HOH A1991 24.028 43.979 8.799 1.00 0.00 H +HETATM 6659 H2 HOH A1991 23.927 42.590 8.206 1.00 0.00 H +HETATM 6660 O HOH A1992 35.364 41.744 10.440 1.00 0.00 O +HETATM 6661 H1 HOH A1992 34.506 42.095 10.204 1.00 0.00 H +HETATM 6662 H2 HOH A1992 35.455 41.940 11.373 1.00 0.00 H +HETATM 6663 O HOH A1993 21.147 36.149 13.109 1.00 0.00 O +HETATM 6664 H1 HOH A1993 21.222 37.054 12.807 1.00 0.00 H +HETATM 6665 H2 HOH A1993 20.376 35.808 12.654 1.00 0.00 H +HETATM 6666 O HOH A1994 28.327 46.956 4.955 1.00 0.00 O +HETATM 6667 H1 HOH A1994 27.377 47.068 4.925 1.00 0.00 H +HETATM 6668 H2 HOH A1994 28.593 47.385 5.768 1.00 0.00 H +HETATM 6669 O HOH A1995 21.385 47.480 10.322 1.00 0.00 O +HETATM 6670 H1 HOH A1995 21.281 48.329 10.753 1.00 0.00 H +HETATM 6671 H2 HOH A1995 22.023 47.642 9.626 1.00 0.00 H +HETATM 6672 O HOH A1996 30.728 39.238 7.305 1.00 0.00 O +HETATM 6673 H1 HOH A1996 30.028 39.197 7.956 1.00 0.00 H +HETATM 6674 H2 HOH A1996 31.310 39.928 7.623 1.00 0.00 H +HETATM 6675 O HOH A1997 20.905 40.224 10.126 1.00 0.00 O +HETATM 6676 H1 HOH A1997 21.228 41.120 10.034 1.00 0.00 H +HETATM 6677 H2 HOH A1997 19.954 40.317 10.183 1.00 0.00 H +HETATM 6678 O HOH A1998 21.403 49.994 11.374 1.00 0.00 O +HETATM 6679 H1 HOH A1998 21.731 50.432 10.589 1.00 0.00 H +HETATM 6680 H2 HOH A1998 20.626 50.495 11.622 1.00 0.00 H +HETATM 6681 O HOH A1999 33.932 38.778 8.623 1.00 0.00 O +HETATM 6682 H1 HOH A1999 33.532 39.575 8.273 1.00 0.00 H +HETATM 6683 H2 HOH A1999 33.433 38.589 9.417 1.00 0.00 H +HETATM 6684 O HOH A2000 24.938 37.487 6.204 1.00 0.00 O +HETATM 6685 H1 HOH A2000 25.549 37.477 5.467 1.00 0.00 H +HETATM 6686 H2 HOH A2000 24.563 36.607 6.217 1.00 0.00 H +HETATM 6687 O HOH A2001 32.851 47.829 5.605 1.00 0.00 O +HETATM 6688 H1 HOH A2001 32.191 47.283 5.178 1.00 0.00 H +HETATM 6689 H2 HOH A2001 32.381 48.258 6.320 1.00 0.00 H +HETATM 6690 O HOH A2002 29.692 47.171 10.324 1.00 0.00 O +HETATM 6691 H1 HOH A2002 29.880 46.601 9.578 1.00 0.00 H +HETATM 6692 H2 HOH A2002 30.500 47.667 10.455 1.00 0.00 H +HETATM 6693 O HOH A2003 27.961 44.374 3.825 1.00 0.00 O +HETATM 6694 H1 HOH A2003 27.068 44.269 4.154 1.00 0.00 H +HETATM 6695 H2 HOH A2003 28.201 45.268 4.067 1.00 0.00 H +HETATM 6696 O HOH A2004 32.432 45.577 10.664 1.00 0.00 O +HETATM 6697 H1 HOH A2004 31.816 45.476 9.938 1.00 0.00 H +HETATM 6698 H2 HOH A2004 32.574 46.522 10.726 1.00 0.00 H +HETATM 6699 O HOH A2005 30.904 45.974 4.853 1.00 0.00 O +HETATM 6700 H1 HOH A2005 30.079 46.415 4.650 1.00 0.00 H +HETATM 6701 H2 HOH A2005 30.650 45.233 5.403 1.00 0.00 H +HETATM 6702 O HOH A2006 30.406 43.055 10.877 1.00 0.00 O +HETATM 6703 H1 HOH A2006 30.171 43.801 11.430 1.00 0.00 H +HETATM 6704 H2 HOH A2006 29.758 43.066 10.172 1.00 0.00 H +HETATM 6705 O HOH A2007 22.716 44.275 5.831 1.00 0.00 O +HETATM 6706 H1 HOH A2007 21.858 43.876 5.684 1.00 0.00 H +HETATM 6707 H2 HOH A2007 22.982 43.958 6.695 1.00 0.00 H +HETATM 6708 O HOH A2008 22.917 48.255 8.127 1.00 0.00 O +HETATM 6709 H1 HOH A2008 22.591 47.808 7.346 1.00 0.00 H +HETATM 6710 H2 HOH A2008 23.862 48.100 8.116 1.00 0.00 H +HETATM 6711 O HOH A2009 21.108 42.925 9.542 1.00 0.00 O +HETATM 6712 H1 HOH A2009 21.861 43.186 9.012 1.00 0.00 H +HETATM 6713 H2 HOH A2009 21.403 43.031 10.447 1.00 0.00 H +HETATM 6714 O HOH A2010 22.404 49.003 13.697 1.00 0.00 O +HETATM 6715 H1 HOH A2010 22.377 48.065 13.509 1.00 0.00 H +HETATM 6716 H2 HOH A2010 22.167 49.420 12.869 1.00 0.00 H +HETATM 6717 O HOH A2011 20.877 45.689 12.373 1.00 0.00 O +HETATM 6718 H1 HOH A2011 21.064 46.273 11.639 1.00 0.00 H +HETATM 6719 H2 HOH A2011 19.935 45.528 12.317 1.00 0.00 H +HETATM 6720 O HOH A2012 17.980 44.173 3.284 1.00 0.00 O +HETATM 6721 H1 HOH A2012 18.352 44.895 3.790 1.00 0.00 H +HETATM 6722 H2 HOH A2012 17.034 44.311 3.331 1.00 0.00 H +HETATM 6723 O HOH A2013 17.146 46.812 10.843 1.00 0.00 O +HETATM 6724 H1 HOH A2013 17.041 46.524 9.936 1.00 0.00 H +HETATM 6725 H2 HOH A2013 17.643 46.108 11.261 1.00 0.00 H +HETATM 6726 O HOH A2014 18.884 46.096 5.048 1.00 0.00 O +HETATM 6727 H1 HOH A2014 18.219 46.686 5.405 1.00 0.00 H +HETATM 6728 H2 HOH A2014 19.717 46.508 5.277 1.00 0.00 H +HETATM 6729 O HOH A2015 35.134 49.363 15.510 1.00 0.00 O +HETATM 6730 H1 HOH A2015 36.079 49.483 15.598 1.00 0.00 H +HETATM 6731 H2 HOH A2015 35.000 49.184 14.579 1.00 0.00 H +HETATM 6732 O HOH A2016 32.941 41.805 13.563 1.00 0.00 O +HETATM 6733 H1 HOH A2016 32.701 42.726 13.467 1.00 0.00 H +HETATM 6734 H2 HOH A2016 32.242 41.327 13.116 1.00 0.00 H +HETATM 6735 O HOH A2017 16.836 49.406 11.815 1.00 0.00 O +HETATM 6736 H1 HOH A2017 17.019 48.617 11.306 1.00 0.00 H +HETATM 6737 H2 HOH A2017 17.110 49.186 12.705 1.00 0.00 H +HETATM 6738 O HOH A2018 21.739 38.502 8.173 1.00 0.00 O +HETATM 6739 H1 HOH A2018 21.559 39.133 8.869 1.00 0.00 H +HETATM 6740 H2 HOH A2018 22.255 38.992 7.532 1.00 0.00 H +HETATM 6741 O HOH A2019 25.833 40.145 12.098 1.00 0.00 O +HETATM 6742 H1 HOH A2019 25.508 40.323 12.981 1.00 0.00 H +HETATM 6743 H2 HOH A2019 25.284 39.427 11.781 1.00 0.00 H +HETATM 6744 O HOH A2020 30.901 40.670 12.031 1.00 0.00 O +HETATM 6745 H1 HOH A2020 30.052 40.228 12.024 1.00 0.00 H +HETATM 6746 H2 HOH A2020 30.735 41.514 11.611 1.00 0.00 H +HETATM 6747 O HOH A2021 28.311 42.353 15.275 1.00 0.00 O +HETATM 6748 H1 HOH A2021 28.590 41.495 15.594 1.00 0.00 H +HETATM 6749 H2 HOH A2021 29.113 42.874 15.255 1.00 0.00 H +HETATM 6750 O HOH A2022 25.183 38.377 8.808 1.00 0.00 O +HETATM 6751 H1 HOH A2022 25.055 39.321 8.714 1.00 0.00 H +HETATM 6752 H2 HOH A2022 25.084 38.032 7.920 1.00 0.00 H +HETATM 6753 O HOH A2023 20.048 43.539 5.833 1.00 0.00 O +HETATM 6754 H1 HOH A2023 19.677 42.961 6.499 1.00 0.00 H +HETATM 6755 H2 HOH A2023 19.451 44.287 5.806 1.00 0.00 H +HETATM 6756 O HOH A2024 29.144 41.893 3.725 1.00 0.00 O +HETATM 6757 H1 HOH A2024 28.710 42.745 3.672 1.00 0.00 H +HETATM 6758 H2 HOH A2024 30.075 42.103 3.805 1.00 0.00 H +HETATM 6759 O HOH A2025 24.017 42.884 13.996 1.00 0.00 O +HETATM 6760 H1 HOH A2025 24.104 41.936 14.092 1.00 0.00 H +HETATM 6761 H2 HOH A2025 24.585 43.248 14.674 1.00 0.00 H +HETATM 6762 O HOH A2026 28.003 39.578 4.656 1.00 0.00 O +HETATM 6763 H1 HOH A2026 28.332 40.392 4.275 1.00 0.00 H +HETATM 6764 H2 HOH A2026 28.391 38.888 4.118 1.00 0.00 H +HETATM 6765 O HOH A2027 20.080 39.763 14.102 1.00 0.00 O +HETATM 6766 H1 HOH A2027 19.414 39.077 14.151 1.00 0.00 H +HETATM 6767 H2 HOH A2027 20.729 39.424 13.486 1.00 0.00 H +HETATM 6768 O HOH A2028 25.587 40.456 17.108 1.00 0.00 O +HETATM 6769 H1 HOH A2028 26.380 40.078 17.489 1.00 0.00 H +HETATM 6770 H2 HOH A2028 25.180 40.937 17.830 1.00 0.00 H +HETATM 6771 O HOH A2029 16.248 37.675 8.259 1.00 0.00 O +HETATM 6772 H1 HOH A2029 15.914 38.497 8.616 1.00 0.00 H +HETATM 6773 H2 HOH A2029 16.898 37.383 8.897 1.00 0.00 H +HETATM 6774 O HOH A2030 28.365 43.217 9.129 1.00 0.00 O +HETATM 6775 H1 HOH A2030 27.650 42.876 9.667 1.00 0.00 H +HETATM 6776 H2 HOH A2030 28.113 43.002 8.231 1.00 0.00 H +HETATM 6777 O HOH A2031 24.735 41.056 7.912 1.00 0.00 O +HETATM 6778 H1 HOH A2031 24.174 40.657 7.248 1.00 0.00 H +HETATM 6779 H2 HOH A2031 25.626 40.864 7.620 1.00 0.00 H +HETATM 6780 O HOH A2032 19.466 40.149 5.551 1.00 0.00 O +HETATM 6781 H1 HOH A2032 19.493 40.629 6.378 1.00 0.00 H +HETATM 6782 H2 HOH A2032 18.954 39.364 5.746 1.00 0.00 H +HETATM 6783 O HOH A2033 28.656 38.708 9.048 1.00 0.00 O +HETATM 6784 H1 HOH A2033 28.655 39.066 9.935 1.00 0.00 H +HETATM 6785 H2 HOH A2033 28.306 37.822 9.147 1.00 0.00 H +HETATM 6786 O HOH A2034 31.043 36.227 14.413 1.00 0.00 O +HETATM 6787 H1 HOH A2034 30.399 35.994 15.081 1.00 0.00 H +HETATM 6788 H2 HOH A2034 31.110 35.448 13.861 1.00 0.00 H +HETATM 6789 O HOH A2035 17.772 48.800 14.280 1.00 0.00 O +HETATM 6790 H1 HOH A2035 17.979 47.899 14.526 1.00 0.00 H +HETATM 6791 H2 HOH A2035 18.541 49.303 14.545 1.00 0.00 H +HETATM 6792 O HOH A2036 25.192 44.731 9.914 1.00 0.00 O +HETATM 6793 H1 HOH A2036 25.588 43.906 10.195 1.00 0.00 H +HETATM 6794 H2 HOH A2036 24.814 45.100 10.712 1.00 0.00 H +HETATM 6795 O HOH A2037 18.054 37.950 6.197 1.00 0.00 O +HETATM 6796 H1 HOH A2037 18.656 37.460 6.756 1.00 0.00 H +HETATM 6797 H2 HOH A2037 17.220 37.930 6.667 1.00 0.00 H +HETATM 6798 O HOH A2038 21.993 43.174 12.034 1.00 0.00 O +HETATM 6799 H1 HOH A2038 21.747 44.081 12.212 1.00 0.00 H +HETATM 6800 H2 HOH A2038 22.607 42.950 12.733 1.00 0.00 H +HETATM 6801 O HOH A2039 30.813 45.424 8.454 1.00 0.00 O +HETATM 6802 H1 HOH A2039 31.644 45.572 8.003 1.00 0.00 H +HETATM 6803 H2 HOH A2039 30.368 44.761 7.926 1.00 0.00 H +HETATM 6804 O HOH A2040 26.561 46.161 14.366 1.00 0.00 O +HETATM 6805 H1 HOH A2040 26.658 45.387 13.811 1.00 0.00 H +HETATM 6806 H2 HOH A2040 25.631 46.179 14.590 1.00 0.00 H +HETATM 6807 O HOH A2041 21.523 46.716 6.139 1.00 0.00 O +HETATM 6808 H1 HOH A2041 21.975 45.890 5.969 1.00 0.00 H +HETATM 6809 H2 HOH A2041 20.963 46.531 6.893 1.00 0.00 H +HETATM 6810 O HOH A2042 18.195 45.006 12.776 1.00 0.00 O +HETATM 6811 H1 HOH A2042 18.239 45.533 13.574 1.00 0.00 H +HETATM 6812 H2 HOH A2042 17.720 44.217 13.036 1.00 0.00 H +HETATM 6813 O HOH A2043 21.441 44.858 14.897 1.00 0.00 O +HETATM 6814 H1 HOH A2043 21.211 45.210 14.037 1.00 0.00 H +HETATM 6815 H2 HOH A2043 21.171 43.941 14.860 1.00 0.00 H +HETATM 6816 O HOH A2044 26.604 48.641 13.123 1.00 0.00 O +HETATM 6817 H1 HOH A2044 26.663 47.746 13.456 1.00 0.00 H +HETATM 6818 H2 HOH A2044 25.908 49.045 13.641 1.00 0.00 H +HETATM 6819 O HOH A2045 33.075 46.988 14.005 1.00 0.00 O +HETATM 6820 H1 HOH A2045 33.742 47.535 13.590 1.00 0.00 H +HETATM 6821 H2 HOH A2045 32.422 47.608 14.327 1.00 0.00 H +HETATM 6822 O HOH A2046 28.654 47.957 7.539 1.00 0.00 O +HETATM 6823 H1 HOH A2046 28.288 47.145 7.889 1.00 0.00 H +HETATM 6824 H2 HOH A2046 28.154 48.650 7.969 1.00 0.00 H +HETATM 6825 O HOH A2047 25.624 47.170 5.468 1.00 0.00 O +HETATM 6826 H1 HOH A2047 25.599 47.562 6.341 1.00 0.00 H +HETATM 6827 H2 HOH A2047 24.863 47.538 5.019 1.00 0.00 H +HETATM 6828 O HOH A2048 25.541 44.393 5.265 1.00 0.00 O +HETATM 6829 H1 HOH A2048 25.597 45.344 5.364 1.00 0.00 H +HETATM 6830 H2 HOH A2048 24.602 44.208 5.261 1.00 0.00 H +HETATM 6831 O HOH A2049 20.365 36.542 5.076 1.00 0.00 O +HETATM 6832 H1 HOH A2049 20.314 36.581 6.031 1.00 0.00 H +HETATM 6833 H2 HOH A2049 19.541 36.925 4.776 1.00 0.00 H +HETATM 6834 O HOH A2050 27.219 48.560 10.347 1.00 0.00 O +HETATM 6835 H1 HOH A2050 28.034 48.061 10.400 1.00 0.00 H +HETATM 6836 H2 HOH A2050 26.956 48.687 11.258 1.00 0.00 H +HETATM 6837 O HOH A2051 28.867 49.665 14.382 1.00 0.00 O +HETATM 6838 H1 HOH A2051 28.339 49.784 15.171 1.00 0.00 H +HETATM 6839 H2 HOH A2051 28.231 49.458 13.697 1.00 0.00 H +HETATM 6840 O HOH A2052 18.220 37.642 14.437 1.00 0.00 O +HETATM 6841 H1 HOH A2052 18.449 37.810 15.351 1.00 0.00 H +HETATM 6842 H2 HOH A2052 18.009 36.709 14.410 1.00 0.00 H +HETATM 6843 O HOH A2053 24.708 49.189 15.241 1.00 0.00 O +HETATM 6844 H1 HOH A2053 24.449 48.643 15.983 1.00 0.00 H +HETATM 6845 H2 HOH A2053 23.906 49.292 14.728 1.00 0.00 H +HETATM 6846 O HOH A2054 28.457 39.458 11.698 1.00 0.00 O +HETATM 6847 H1 HOH A2054 28.439 38.640 12.196 1.00 0.00 H +HETATM 6848 H2 HOH A2054 27.582 39.828 11.813 1.00 0.00 H +HETATM 6849 O HOH A2055 20.343 42.605 3.247 1.00 0.00 O +HETATM 6850 H1 HOH A2055 20.364 42.882 4.163 1.00 0.00 H +HETATM 6851 H2 HOH A2055 19.649 43.134 2.853 1.00 0.00 H +HETATM 6852 O HOH A2056 26.387 42.522 10.881 1.00 0.00 O +HETATM 6853 H1 HOH A2056 26.655 42.949 11.695 1.00 0.00 H +HETATM 6854 H2 HOH A2056 26.110 41.646 11.150 1.00 0.00 H +HETATM 6855 O HOH A2057 29.582 37.771 3.232 1.00 0.00 O +HETATM 6856 H1 HOH A2057 29.885 37.679 2.329 1.00 0.00 H +HETATM 6857 H2 HOH A2057 30.284 38.251 3.672 1.00 0.00 H +HETATM 6858 O HOH A2058 32.326 38.639 10.831 1.00 0.00 O +HETATM 6859 H1 HOH A2058 31.849 39.391 11.182 1.00 0.00 H +HETATM 6860 H2 HOH A2058 32.677 38.195 11.603 1.00 0.00 H +HETATM 6861 O HOH A2059 30.197 43.709 6.273 1.00 0.00 O +HETATM 6862 H1 HOH A2059 29.279 43.438 6.281 1.00 0.00 H +HETATM 6863 H2 HOH A2059 30.668 42.949 5.931 1.00 0.00 H +HETATM 6864 O HOH A2060 17.011 47.895 6.119 1.00 0.00 O +HETATM 6865 H1 HOH A2060 16.095 47.942 5.843 1.00 0.00 H +HETATM 6866 H2 HOH A2060 17.260 48.805 6.278 1.00 0.00 H +HETATM 6867 O HOH A2061 27.139 49.595 16.509 1.00 0.00 O +HETATM 6868 H1 HOH A2061 26.291 49.650 16.069 1.00 0.00 H +HETATM 6869 H2 HOH A2061 27.082 48.801 17.041 1.00 0.00 H +HETATM 6870 O HOH A2062 18.328 46.310 15.165 1.00 0.00 O +HETATM 6871 H1 HOH A2062 18.992 46.316 15.853 1.00 0.00 H +HETATM 6872 H2 HOH A2062 17.532 46.006 15.602 1.00 0.00 H +HETATM 6873 O HOH A2063 23.859 46.113 14.971 1.00 0.00 O +HETATM 6874 H1 HOH A2063 23.946 46.536 15.825 1.00 0.00 H +HETATM 6875 H2 HOH A2063 23.051 45.604 15.038 1.00 0.00 H +HETATM 6876 O HOH A2064 31.212 48.573 15.140 1.00 0.00 O +HETATM 6877 H1 HOH A2064 30.496 49.138 14.848 1.00 0.00 H +HETATM 6878 H2 HOH A2064 31.315 48.777 16.069 1.00 0.00 H +HETATM 6879 O HOH A2065 18.047 43.114 16.247 1.00 0.00 O +HETATM 6880 H1 HOH A2065 17.282 43.127 16.821 1.00 0.00 H +HETATM 6881 H2 HOH A2065 18.764 43.431 16.797 1.00 0.00 H +HETATM 6882 O HOH A2066 20.352 42.330 14.907 1.00 0.00 O +HETATM 6883 H1 HOH A2066 20.306 41.460 14.511 1.00 0.00 H +HETATM 6884 H2 HOH A2066 19.457 42.510 15.195 1.00 0.00 H +HETATM 6885 O HOH A2067 29.445 46.445 14.616 1.00 0.00 O +HETATM 6886 H1 HOH A2067 29.952 47.214 14.878 1.00 0.00 H +HETATM 6887 H2 HOH A2067 28.540 46.670 14.830 1.00 0.00 H +HETATM 6888 O HOH A2068 30.478 43.999 15.080 1.00 0.00 O +HETATM 6889 H1 HOH A2068 31.189 44.003 14.439 1.00 0.00 H +HETATM 6890 H2 HOH A2068 30.096 44.875 15.019 1.00 0.00 H +HETATM 6891 O HOH A2069 21.699 38.671 12.187 1.00 0.00 O +HETATM 6892 H1 HOH A2069 22.634 38.552 12.020 1.00 0.00 H +HETATM 6893 H2 HOH A2069 21.391 39.205 11.453 1.00 0.00 H +HETATM 6894 O HOH A2070 24.231 38.088 11.327 1.00 0.00 O +HETATM 6895 H1 HOH A2070 24.464 38.095 10.399 1.00 0.00 H +HETATM 6896 H2 HOH A2070 24.092 37.163 11.532 1.00 0.00 H +HETATM 6897 O HOH A2071 24.327 45.175 12.431 1.00 0.00 O +HETATM 6898 H1 HOH A2071 24.289 44.288 12.789 1.00 0.00 H +HETATM 6899 H2 HOH A2071 24.107 45.741 13.171 1.00 0.00 H +HETATM 6900 O HOH A2072 27.307 43.738 13.111 1.00 0.00 O +HETATM 6901 H1 HOH A2072 27.634 43.172 13.810 1.00 0.00 H +HETATM 6902 H2 HOH A2072 28.088 44.177 12.774 1.00 0.00 H +HETATM 6903 O HOH A2073 29.389 45.223 12.202 1.00 0.00 O +HETATM 6904 H1 HOH A2073 29.408 45.908 11.534 1.00 0.00 H +HETATM 6905 H2 HOH A2073 29.503 45.690 13.029 1.00 0.00 H +HETATM 6906 O HOH A2074 24.684 40.286 14.576 1.00 0.00 O +HETATM 6907 H1 HOH A2074 25.008 40.485 15.454 1.00 0.00 H +HETATM 6908 H2 HOH A2074 24.591 39.333 14.565 1.00 0.00 H +HETATM 6909 O HOH A2075 29.471 39.966 16.126 1.00 0.00 O +HETATM 6910 H1 HOH A2075 28.855 39.254 15.957 1.00 0.00 H +HETATM 6911 H2 HOH A2075 30.313 39.632 15.816 1.00 0.00 H +HETATM 6912 O HOH A2076 23.251 48.096 4.514 1.00 0.00 O +HETATM 6913 H1 HOH A2076 22.554 47.680 5.020 1.00 0.00 H +HETATM 6914 H2 HOH A2076 22.836 48.334 3.685 1.00 0.00 H +HETATM 6915 O HOH A2077 16.952 43.883 6.354 1.00 0.00 O +HETATM 6916 H1 HOH A2077 16.416 44.343 5.707 1.00 0.00 H +HETATM 6917 H2 HOH A2077 17.231 43.083 5.909 1.00 0.00 H +HETATM 6918 O HOH A2078 33.188 45.527 7.163 1.00 0.00 O +HETATM 6919 H1 HOH A2078 33.299 44.931 6.421 1.00 0.00 H +HETATM 6920 H2 HOH A2078 33.335 46.398 6.795 1.00 0.00 H +HETATM 6921 O HOH A2079 32.139 48.454 10.538 1.00 0.00 O +HETATM 6922 H1 HOH A2079 31.998 49.032 11.287 1.00 0.00 H +HETATM 6923 H2 HOH A2079 33.046 48.614 10.278 1.00 0.00 H +HETATM 6924 O HOH A2080 33.122 44.374 4.532 1.00 0.00 O +HETATM 6925 H1 HOH A2080 32.660 43.551 4.371 1.00 0.00 H +HETATM 6926 H2 HOH A2080 32.452 45.049 4.426 1.00 0.00 H +HETATM 6927 O HOH A2081 18.642 44.247 9.792 1.00 0.00 O +HETATM 6928 H1 HOH A2081 18.103 43.861 10.482 1.00 0.00 H +HETATM 6929 H2 HOH A2081 19.447 43.729 9.799 1.00 0.00 H +HETATM 6930 O HOH A2082 32.452 44.460 13.182 1.00 0.00 O +HETATM 6931 H1 HOH A2082 32.402 44.658 12.247 1.00 0.00 H +HETATM 6932 H2 HOH A2082 32.738 45.280 13.585 1.00 0.00 H +HETATM 6933 O HOH A2083 16.832 42.692 13.862 1.00 0.00 O +HETATM 6934 H1 HOH A2083 16.077 42.171 14.137 1.00 0.00 H +HETATM 6935 H2 HOH A2083 17.294 42.891 14.676 1.00 0.00 H +HETATM 6936 O HOH A2084 31.811 38.528 15.674 1.00 0.00 O +HETATM 6937 H1 HOH A2084 32.326 38.159 16.391 1.00 0.00 H +HETATM 6938 H2 HOH A2084 31.536 37.768 15.160 1.00 0.00 H +HETATM 6939 O HOH A2085 32.694 41.099 7.906 1.00 0.00 O +HETATM 6940 H1 HOH A2085 33.273 41.377 7.196 1.00 0.00 H +HETATM 6941 H2 HOH A2085 32.774 41.789 8.564 1.00 0.00 H +HETATM 6942 O HOH A2086 32.976 42.947 9.917 1.00 0.00 O +HETATM 6943 H1 HOH A2086 32.085 42.873 10.261 1.00 0.00 H +HETATM 6944 H2 HOH A2086 33.177 43.881 9.974 1.00 0.00 H +HETATM 6945 O HOH A2087 31.896 41.825 4.678 1.00 0.00 O +HETATM 6946 H1 HOH A2087 31.648 40.915 4.514 1.00 0.00 H +HETATM 6947 H2 HOH A2087 32.764 41.768 5.079 1.00 0.00 H +HETATM 6948 O HOH A2088 18.226 36.827 10.059 1.00 0.00 O +HETATM 6949 H1 HOH A2088 18.611 36.160 10.627 1.00 0.00 H +HETATM 6950 H2 HOH A2088 18.074 37.575 10.638 1.00 0.00 H +HETATM 6951 O HOH A2089 34.393 41.644 5.837 1.00 0.00 O +HETATM 6952 H1 HOH A2089 34.911 42.444 5.747 1.00 0.00 H +HETATM 6953 H2 HOH A2089 34.990 40.942 5.578 1.00 0.00 H +HETATM 6954 O HOH A2090 32.238 35.952 10.086 1.00 0.00 O +HETATM 6955 H1 HOH A2090 32.091 36.895 10.159 1.00 0.00 H +HETATM 6956 H2 HOH A2090 31.431 35.614 9.697 1.00 0.00 H +HETATM 6957 O HOH A2091 17.702 38.690 11.970 1.00 0.00 O +HETATM 6958 H1 HOH A2091 17.911 38.348 12.840 1.00 0.00 H +HETATM 6959 H2 HOH A2091 16.759 38.849 11.996 1.00 0.00 H +HETATM 6960 O HOH A2092 20.087 50.028 14.911 1.00 0.00 O +HETATM 6961 H1 HOH A2092 20.147 49.762 15.828 1.00 0.00 H +HETATM 6962 H2 HOH A2092 20.940 49.802 14.540 1.00 0.00 H +HETATM 6963 O HOH A2093 25.167 37.632 15.275 1.00 0.00 O +HETATM 6964 H1 HOH A2093 24.547 37.580 16.004 1.00 0.00 H +HETATM 6965 H2 HOH A2093 26.008 37.826 15.689 1.00 0.00 H +HETATM 6966 O HOH A2094 27.943 37.788 15.695 1.00 0.00 O +HETATM 6967 H1 HOH A2094 28.024 37.700 14.745 1.00 0.00 H +HETATM 6968 H2 HOH A2094 28.287 36.964 16.042 1.00 0.00 H +HETATM 6969 O HOH A2095 18.148 34.926 15.094 1.00 0.00 O +HETATM 6970 H1 HOH A2095 19.087 35.010 15.262 1.00 0.00 H +HETATM 6971 H2 HOH A2095 18.046 34.042 14.741 1.00 0.00 H +HETATM 6972 O HOH A2096 27.412 34.320 11.735 1.00 0.00 O +HETATM 6973 H1 HOH A2096 27.479 34.921 10.993 1.00 0.00 H +HETATM 6974 H2 HOH A2096 26.801 34.748 12.335 1.00 0.00 H +HETATM 6975 O HOH A2097 28.241 37.127 13.050 1.00 0.00 O +HETATM 6976 H1 HOH A2097 27.392 36.686 13.041 1.00 0.00 H +HETATM 6977 H2 HOH A2097 28.877 36.426 12.907 1.00 0.00 H +HETATM 6978 O HOH A2098 19.156 51.132 12.367 1.00 0.00 O +HETATM 6979 H1 HOH A2098 18.301 50.761 12.149 1.00 0.00 H +HETATM 6980 H2 HOH A2098 19.271 50.938 13.298 1.00 0.00 H +HETATM 6981 O HOH A2099 26.906 36.395 9.694 1.00 0.00 O +HETATM 6982 H1 HOH A2099 26.379 37.181 9.551 1.00 0.00 H +HETATM 6983 H2 HOH A2099 26.444 35.707 9.216 1.00 0.00 H +HETATM 6984 O HOH A2100 30.755 36.566 6.723 1.00 0.00 O +HETATM 6985 H1 HOH A2100 31.575 36.540 6.229 1.00 0.00 H +HETATM 6986 H2 HOH A2100 30.664 37.481 6.988 1.00 0.00 H +HETATM 6987 O HOH A2101 33.069 36.834 5.246 1.00 0.00 O +HETATM 6988 H1 HOH A2101 33.193 35.904 5.056 1.00 0.00 H +HETATM 6989 H2 HOH A2101 33.897 37.110 5.640 1.00 0.00 H +HETATM 6990 O HOH A2102 23.227 39.690 6.150 1.00 0.00 O +HETATM 6991 H1 HOH A2102 22.779 39.894 5.330 1.00 0.00 H +HETATM 6992 H2 HOH A2102 23.743 38.908 5.954 1.00 0.00 H +HETATM 6993 O HOH A2103 28.959 35.579 4.855 1.00 0.00 O +HETATM 6994 H1 HOH A2103 29.528 35.873 5.566 1.00 0.00 H +HETATM 6995 H2 HOH A2103 29.027 36.267 4.193 1.00 0.00 H +HETATM 6996 O HOH A2104 22.522 37.629 3.693 1.00 0.00 O +HETATM 6997 H1 HOH A2104 21.779 37.209 4.128 1.00 0.00 H +HETATM 6998 H2 HOH A2104 22.259 38.545 3.602 1.00 0.00 H +HETATM 6999 O HOH A2105 20.710 35.574 15.719 1.00 0.00 O +HETATM 7000 H1 HOH A2105 20.983 35.772 14.823 1.00 0.00 H +HETATM 7001 H2 HOH A2105 21.481 35.173 16.121 1.00 0.00 H +HETATM 7002 O HOH A2106 29.193 35.459 16.276 1.00 0.00 O +HETATM 7003 H1 HOH A2106 28.832 34.573 16.309 1.00 0.00 H +HETATM 7004 H2 HOH A2106 29.738 35.526 17.060 1.00 0.00 H +HETATM 7005 O HOH A2107 29.219 24.719 59.870 1.00 0.00 O +HETATM 7006 H1 HOH A2107 29.053 23.794 60.054 1.00 0.00 H +HETATM 7007 H2 HOH A2107 29.036 24.815 58.936 1.00 0.00 H +HETATM 7008 O HOH A2108 27.051 28.350 62.145 1.00 0.00 O +HETATM 7009 H1 HOH A2108 26.323 28.385 61.524 1.00 0.00 H +HETATM 7010 H2 HOH A2108 26.964 27.496 62.569 1.00 0.00 H +HETATM 7011 O HOH A2109 21.443 28.292 62.340 1.00 0.00 O +HETATM 7012 H1 HOH A2109 20.545 28.104 62.616 1.00 0.00 H +HETATM 7013 H2 HOH A2109 21.881 28.589 63.137 1.00 0.00 H +HETATM 7014 O HOH A2110 31.081 31.551 61.928 1.00 0.00 O +HETATM 7015 H1 HOH A2110 30.166 31.276 61.860 1.00 0.00 H +HETATM 7016 H2 HOH A2110 31.578 30.733 61.909 1.00 0.00 H +HETATM 7017 O HOH A2111 20.277 32.359 63.988 1.00 0.00 O +HETATM 7018 H1 HOH A2111 20.829 33.010 63.556 1.00 0.00 H +HETATM 7019 H2 HOH A2111 20.874 31.884 64.566 1.00 0.00 H +HETATM 7020 O HOH A2112 17.244 26.719 61.278 1.00 0.00 O +HETATM 7021 H1 HOH A2112 17.204 25.781 61.093 1.00 0.00 H +HETATM 7022 H2 HOH A2112 17.104 27.137 60.428 1.00 0.00 H +HETATM 7023 O HOH A2113 25.969 35.499 61.864 1.00 0.00 O +HETATM 7024 H1 HOH A2113 25.206 35.504 61.286 1.00 0.00 H +HETATM 7025 H2 HOH A2113 26.643 35.972 61.375 1.00 0.00 H +HETATM 7026 O HOH A2114 24.696 30.144 62.990 1.00 0.00 O +HETATM 7027 H1 HOH A2114 24.754 29.638 62.179 1.00 0.00 H +HETATM 7028 H2 HOH A2114 25.597 30.183 63.311 1.00 0.00 H +HETATM 7029 O HOH A2115 18.946 21.163 65.316 1.00 0.00 O +HETATM 7030 H1 HOH A2115 19.202 20.260 65.503 1.00 0.00 H +HETATM 7031 H2 HOH A2115 18.226 21.339 65.923 1.00 0.00 H +HETATM 7032 O HOH A2116 26.467 23.532 61.875 1.00 0.00 O +HETATM 7033 H1 HOH A2116 26.608 22.868 62.550 1.00 0.00 H +HETATM 7034 H2 HOH A2116 26.677 23.086 61.054 1.00 0.00 H +HETATM 7035 O HOH A2117 19.675 23.030 57.659 1.00 0.00 O +HETATM 7036 H1 HOH A2117 20.248 23.043 56.893 1.00 0.00 H +HETATM 7037 H2 HOH A2117 18.808 23.243 57.313 1.00 0.00 H +HETATM 7038 O HOH A2118 29.291 21.916 60.582 1.00 0.00 O +HETATM 7039 H1 HOH A2118 29.166 21.115 61.092 1.00 0.00 H +HETATM 7040 H2 HOH A2118 30.032 22.353 61.001 1.00 0.00 H +HETATM 7041 O HOH A2119 17.965 22.547 63.208 1.00 0.00 O +HETATM 7042 H1 HOH A2119 18.788 22.883 62.851 1.00 0.00 H +HETATM 7043 H2 HOH A2119 18.227 22.037 63.974 1.00 0.00 H +HETATM 7044 O HOH A2120 22.186 25.589 61.806 1.00 0.00 O +HETATM 7045 H1 HOH A2120 22.915 25.476 61.196 1.00 0.00 H +HETATM 7046 H2 HOH A2120 21.986 26.524 61.770 1.00 0.00 H +HETATM 7047 O HOH A2121 33.530 22.785 67.432 1.00 0.00 O +HETATM 7048 H1 HOH A2121 33.290 23.372 66.715 1.00 0.00 H +HETATM 7049 H2 HOH A2121 33.950 23.355 68.077 1.00 0.00 H +HETATM 7050 O HOH A2122 22.287 18.751 63.436 1.00 0.00 O +HETATM 7051 H1 HOH A2122 21.888 19.610 63.575 1.00 0.00 H +HETATM 7052 H2 HOH A2122 22.097 18.543 62.521 1.00 0.00 H +HETATM 7053 O HOH A2123 28.884 30.028 57.045 1.00 0.00 O +HETATM 7054 H1 HOH A2123 27.954 29.832 56.923 1.00 0.00 H +HETATM 7055 H2 HOH A2123 28.945 30.977 56.942 1.00 0.00 H +HETATM 7056 O HOH A2124 22.700 29.203 64.587 1.00 0.00 O +HETATM 7057 H1 HOH A2124 22.458 29.978 65.094 1.00 0.00 H +HETATM 7058 H2 HOH A2124 23.470 29.474 64.088 1.00 0.00 H +HETATM 7059 O HOH A2125 31.144 23.205 62.243 1.00 0.00 O +HETATM 7060 H1 HOH A2125 30.664 23.335 63.061 1.00 0.00 H +HETATM 7061 H2 HOH A2125 31.518 24.064 62.046 1.00 0.00 H +HETATM 7062 O HOH A2126 21.185 21.281 63.652 1.00 0.00 O +HETATM 7063 H1 HOH A2126 20.955 22.038 63.113 1.00 0.00 H +HETATM 7064 H2 HOH A2126 20.495 21.240 64.314 1.00 0.00 H +HETATM 7065 O HOH A2127 22.296 31.651 65.772 1.00 0.00 O +HETATM 7066 H1 HOH A2127 22.176 31.798 66.710 1.00 0.00 H +HETATM 7067 H2 HOH A2127 22.882 32.354 65.493 1.00 0.00 H +HETATM 7068 O HOH A2128 18.478 28.150 56.615 1.00 0.00 O +HETATM 7069 H1 HOH A2128 19.191 27.789 56.089 1.00 0.00 H +HETATM 7070 H2 HOH A2128 18.705 29.074 56.725 1.00 0.00 H +HETATM 7071 O HOH A2129 32.626 32.337 64.146 1.00 0.00 O +HETATM 7072 H1 HOH A2129 32.179 32.169 63.317 1.00 0.00 H +HETATM 7073 H2 HOH A2129 33.130 33.135 63.989 1.00 0.00 H +HETATM 7074 O HOH A2130 33.344 22.141 63.489 1.00 0.00 O +HETATM 7075 H1 HOH A2130 32.545 22.303 62.986 1.00 0.00 H +HETATM 7076 H2 HOH A2130 33.396 22.878 64.098 1.00 0.00 H +HETATM 7077 O HOH A2131 23.336 20.038 57.028 1.00 0.00 O +HETATM 7078 H1 HOH A2131 23.089 20.288 57.919 1.00 0.00 H +HETATM 7079 H2 HOH A2131 23.764 20.815 56.670 1.00 0.00 H +HETATM 7080 O HOH A2132 29.978 34.076 62.480 1.00 0.00 O +HETATM 7081 H1 HOH A2132 30.561 33.346 62.273 1.00 0.00 H +HETATM 7082 H2 HOH A2132 29.550 34.284 61.649 1.00 0.00 H +HETATM 7083 O HOH A2133 31.362 31.521 59.014 1.00 0.00 O +HETATM 7084 H1 HOH A2133 30.926 30.682 59.164 1.00 0.00 H +HETATM 7085 H2 HOH A2133 31.434 31.912 59.885 1.00 0.00 H +HETATM 7086 O HOH A2134 30.384 28.849 64.138 1.00 0.00 O +HETATM 7087 H1 HOH A2134 30.992 28.877 63.399 1.00 0.00 H +HETATM 7088 H2 HOH A2134 30.944 28.921 64.911 1.00 0.00 H +HETATM 7089 O HOH A2135 32.976 26.926 64.810 1.00 0.00 O +HETATM 7090 H1 HOH A2135 32.547 27.486 65.458 1.00 0.00 H +HETATM 7091 H2 HOH A2135 33.657 27.481 64.429 1.00 0.00 H +HETATM 7092 O HOH A2136 30.007 29.185 59.382 1.00 0.00 O +HETATM 7093 H1 HOH A2136 29.553 29.236 58.541 1.00 0.00 H +HETATM 7094 H2 HOH A2136 30.137 28.248 59.528 1.00 0.00 H +HETATM 7095 O HOH A2137 30.173 23.813 64.727 1.00 0.00 O +HETATM 7096 H1 HOH A2137 29.748 24.667 64.649 1.00 0.00 H +HETATM 7097 H2 HOH A2137 29.544 23.277 65.211 1.00 0.00 H +HETATM 7098 O HOH A2138 23.137 27.241 59.257 1.00 0.00 O +HETATM 7099 H1 HOH A2138 22.787 26.909 58.431 1.00 0.00 H +HETATM 7100 H2 HOH A2138 23.648 26.513 59.611 1.00 0.00 H +HETATM 7101 O HOH A2139 22.833 31.809 61.681 1.00 0.00 O +HETATM 7102 H1 HOH A2139 23.508 31.344 62.176 1.00 0.00 H +HETATM 7103 H2 HOH A2139 22.526 31.171 61.037 1.00 0.00 H +HETATM 7104 O HOH A2140 20.338 23.744 62.518 1.00 0.00 O +HETATM 7105 H1 HOH A2140 21.040 24.268 62.131 1.00 0.00 H +HETATM 7106 H2 HOH A2140 20.038 24.261 63.265 1.00 0.00 H +HETATM 7107 O HOH A2141 31.102 33.211 66.278 1.00 0.00 O +HETATM 7108 H1 HOH A2141 31.697 32.779 65.664 1.00 0.00 H +HETATM 7109 H2 HOH A2141 30.267 33.251 65.813 1.00 0.00 H +HETATM 7110 O HOH A2142 27.389 32.399 59.884 1.00 0.00 O +HETATM 7111 H1 HOH A2142 27.951 33.174 59.866 1.00 0.00 H +HETATM 7112 H2 HOH A2142 27.845 31.786 60.461 1.00 0.00 H +HETATM 7113 O HOH A2143 33.605 17.584 55.111 1.00 0.00 O +HETATM 7114 H1 HOH A2143 32.970 17.973 55.712 1.00 0.00 H +HETATM 7115 H2 HOH A2143 34.191 18.305 54.881 1.00 0.00 H +HETATM 7116 O HOH A2144 16.916 28.587 64.615 1.00 0.00 O +HETATM 7117 H1 HOH A2144 16.331 28.873 63.913 1.00 0.00 H +HETATM 7118 H2 HOH A2144 17.743 28.392 64.174 1.00 0.00 H +HETATM 7119 O HOH A2145 19.113 30.575 59.999 1.00 0.00 O +HETATM 7120 H1 HOH A2145 18.973 30.680 59.058 1.00 0.00 H +HETATM 7121 H2 HOH A2145 19.999 30.222 60.072 1.00 0.00 H +HETATM 7122 O HOH A2146 28.481 34.985 56.850 1.00 0.00 O +HETATM 7123 H1 HOH A2146 28.238 34.984 57.776 1.00 0.00 H +HETATM 7124 H2 HOH A2146 28.934 34.152 56.720 1.00 0.00 H +HETATM 7125 O HOH A2147 22.192 33.240 56.040 1.00 0.00 O +HETATM 7126 H1 HOH A2147 22.620 32.542 56.537 1.00 0.00 H +HETATM 7127 H2 HOH A2147 21.356 33.374 56.485 1.00 0.00 H +HETATM 7128 O HOH A2148 29.874 32.632 56.843 1.00 0.00 O +HETATM 7129 H1 HOH A2148 30.485 32.386 57.537 1.00 0.00 H +HETATM 7130 H2 HOH A2148 30.416 32.693 56.057 1.00 0.00 H +HETATM 7131 O HOH A2149 29.063 34.560 59.908 1.00 0.00 O +HETATM 7132 H1 HOH A2149 29.987 34.659 59.675 1.00 0.00 H +HETATM 7133 H2 HOH A2149 28.762 35.453 60.078 1.00 0.00 H +HETATM 7134 O HOH A2150 16.641 31.073 65.644 1.00 0.00 O +HETATM 7135 H1 HOH A2150 16.807 30.151 65.448 1.00 0.00 H +HETATM 7136 H2 HOH A2150 15.882 31.061 66.227 1.00 0.00 H +HETATM 7137 O HOH A2151 22.588 20.508 59.670 1.00 0.00 O +HETATM 7138 H1 HOH A2151 21.843 21.099 59.781 1.00 0.00 H +HETATM 7139 H2 HOH A2151 22.298 19.681 60.055 1.00 0.00 H +HETATM 7140 O HOH A2152 24.755 20.931 61.283 1.00 0.00 O +HETATM 7141 H1 HOH A2152 25.453 21.233 60.702 1.00 0.00 H +HETATM 7142 H2 HOH A2152 24.006 20.791 60.704 1.00 0.00 H +HETATM 7143 O HOH A2153 25.906 24.234 58.345 1.00 0.00 O +HETATM 7144 H1 HOH A2153 25.799 24.190 57.395 1.00 0.00 H +HETATM 7145 H2 HOH A2153 26.172 23.350 58.598 1.00 0.00 H +HETATM 7146 O HOH A2154 16.696 19.850 61.423 1.00 0.00 O +HETATM 7147 H1 HOH A2154 16.326 20.358 62.145 1.00 0.00 H +HETATM 7148 H2 HOH A2154 17.249 19.195 61.850 1.00 0.00 H +HETATM 7149 O HOH A2155 26.567 25.892 63.285 1.00 0.00 O +HETATM 7150 H1 HOH A2155 25.703 25.775 63.679 1.00 0.00 H +HETATM 7151 H2 HOH A2155 26.694 25.110 62.748 1.00 0.00 H +HETATM 7152 O HOH A2156 24.553 25.199 60.445 1.00 0.00 O +HETATM 7153 H1 HOH A2156 24.986 24.940 59.632 1.00 0.00 H +HETATM 7154 H2 HOH A2156 25.059 24.768 61.134 1.00 0.00 H +HETATM 7155 O HOH A2157 20.431 22.103 60.070 1.00 0.00 O +HETATM 7156 H1 HOH A2157 20.311 22.795 60.721 1.00 0.00 H +HETATM 7157 H2 HOH A2157 20.229 22.523 59.234 1.00 0.00 H +HETATM 7158 O HOH A2158 27.051 21.519 63.782 1.00 0.00 O +HETATM 7159 H1 HOH A2158 27.421 21.785 64.624 1.00 0.00 H +HETATM 7160 H2 HOH A2158 26.295 20.979 64.012 1.00 0.00 H +HETATM 7161 O HOH A2159 23.927 25.113 63.895 1.00 0.00 O +HETATM 7162 H1 HOH A2159 23.984 24.158 63.901 1.00 0.00 H +HETATM 7163 H2 HOH A2159 23.303 25.311 63.196 1.00 0.00 H +HETATM 7164 O HOH A2160 17.312 21.854 59.620 1.00 0.00 O +HETATM 7165 H1 HOH A2160 17.148 21.088 60.170 1.00 0.00 H +HETATM 7166 H2 HOH A2160 18.192 21.716 59.271 1.00 0.00 H +HETATM 7167 O HOH A2161 19.666 25.332 64.631 1.00 0.00 O +HETATM 7168 H1 HOH A2161 20.480 25.760 64.897 1.00 0.00 H +HETATM 7169 H2 HOH A2161 19.254 25.066 65.453 1.00 0.00 H +HETATM 7170 O HOH A2162 23.393 28.944 56.504 1.00 0.00 O +HETATM 7171 H1 HOH A2162 23.174 28.048 56.758 1.00 0.00 H +HETATM 7172 H2 HOH A2162 23.064 29.027 55.609 1.00 0.00 H +HETATM 7173 O HOH A2163 32.054 29.008 61.802 1.00 0.00 O +HETATM 7174 H1 HOH A2163 32.963 28.927 61.512 1.00 0.00 H +HETATM 7175 H2 HOH A2163 31.569 28.404 61.239 1.00 0.00 H +HETATM 7176 O HOH A2164 21.783 29.605 60.032 1.00 0.00 O +HETATM 7177 H1 HOH A2164 22.202 28.911 59.524 1.00 0.00 H +HETATM 7178 H2 HOH A2164 21.632 29.215 60.893 1.00 0.00 H +HETATM 7179 O HOH A2165 26.237 29.479 56.874 1.00 0.00 O +HETATM 7180 H1 HOH A2165 25.428 29.230 56.427 1.00 0.00 H +HETATM 7181 H2 HOH A2165 25.945 29.959 57.649 1.00 0.00 H +HETATM 7182 O HOH A2166 31.392 24.015 55.909 1.00 0.00 O +HETATM 7183 H1 HOH A2166 31.628 24.324 55.035 1.00 0.00 H +HETATM 7184 H2 HOH A2166 31.420 23.061 55.842 1.00 0.00 H +HETATM 7185 O HOH A2167 33.062 31.644 56.950 1.00 0.00 O +HETATM 7186 H1 HOH A2167 32.533 31.541 57.741 1.00 0.00 H +HETATM 7187 H2 HOH A2167 32.579 31.167 56.275 1.00 0.00 H +HETATM 7188 O HOH A2168 28.641 30.359 61.371 1.00 0.00 O +HETATM 7189 H1 HOH A2168 29.122 29.981 60.635 1.00 0.00 H +HETATM 7190 H2 HOH A2168 28.073 29.651 61.676 1.00 0.00 H +HETATM 7191 O HOH A2169 25.342 30.948 58.960 1.00 0.00 O +HETATM 7192 H1 HOH A2169 25.993 31.587 59.250 1.00 0.00 H +HETATM 7193 H2 HOH A2169 24.603 31.478 58.661 1.00 0.00 H +HETATM 7194 O HOH A2170 17.384 24.106 53.834 1.00 0.00 O +HETATM 7195 H1 HOH A2170 17.996 24.833 53.714 1.00 0.00 H +HETATM 7196 H2 HOH A2170 17.524 23.547 53.070 1.00 0.00 H +HETATM 7197 O HOH A2171 24.885 28.875 60.598 1.00 0.00 O +HETATM 7198 H1 HOH A2171 25.081 29.577 59.976 1.00 0.00 H +HETATM 7199 H2 HOH A2171 24.288 28.296 60.124 1.00 0.00 H +HETATM 7200 O HOH A2172 28.715 33.501 64.816 1.00 0.00 O +HETATM 7201 H1 HOH A2172 29.144 33.805 64.017 1.00 0.00 H +HETATM 7202 H2 HOH A2172 28.532 32.576 64.652 1.00 0.00 H +HETATM 7203 O HOH A2173 19.959 17.557 58.889 1.00 0.00 O +HETATM 7204 H1 HOH A2173 19.105 17.172 59.088 1.00 0.00 H +HETATM 7205 H2 HOH A2173 19.783 18.175 58.179 1.00 0.00 H +HETATM 7206 O HOH A2174 28.505 30.917 64.068 1.00 0.00 O +HETATM 7207 H1 HOH A2174 29.042 30.165 64.317 1.00 0.00 H +HETATM 7208 H2 HOH A2174 28.395 30.829 63.121 1.00 0.00 H +HETATM 7209 O HOH A2175 31.226 30.027 53.198 1.00 0.00 O +HETATM 7210 H1 HOH A2175 31.292 29.962 54.151 1.00 0.00 H +HETATM 7211 H2 HOH A2175 30.345 29.711 52.997 1.00 0.00 H +HETATM 7212 O HOH A2176 18.210 34.946 55.785 1.00 0.00 O +HETATM 7213 H1 HOH A2176 17.541 34.880 56.467 1.00 0.00 H +HETATM 7214 H2 HOH A2176 17.898 34.370 55.087 1.00 0.00 H +HETATM 7215 O HOH A2177 31.339 29.756 55.838 1.00 0.00 O +HETATM 7216 H1 HOH A2177 30.501 29.706 56.298 1.00 0.00 H +HETATM 7217 H2 HOH A2177 31.784 28.938 56.061 1.00 0.00 H +HETATM 7218 O HOH A2178 28.459 22.062 66.109 1.00 0.00 O +HETATM 7219 H1 HOH A2178 28.890 21.217 66.236 1.00 0.00 H +HETATM 7220 H2 HOH A2178 28.104 22.282 66.970 1.00 0.00 H +HETATM 7221 O HOH A2179 32.609 21.451 58.230 1.00 0.00 O +HETATM 7222 H1 HOH A2179 31.866 21.447 57.625 1.00 0.00 H +HETATM 7223 H2 HOH A2179 32.349 20.855 58.932 1.00 0.00 H +HETATM 7224 O HOH A2180 23.724 22.439 63.431 1.00 0.00 O +HETATM 7225 H1 HOH A2180 22.934 21.936 63.630 1.00 0.00 H +HETATM 7226 H2 HOH A2180 24.129 21.970 62.702 1.00 0.00 H +HETATM 7227 O HOH A2181 26.781 21.787 59.478 1.00 0.00 O +HETATM 7228 H1 HOH A2181 26.724 21.210 58.717 1.00 0.00 H +HETATM 7229 H2 HOH A2181 27.704 21.762 59.729 1.00 0.00 H +HETATM 7230 O HOH A2182 23.621 36.052 60.244 1.00 0.00 O +HETATM 7231 H1 HOH A2182 23.849 36.413 59.387 1.00 0.00 H +HETATM 7232 H2 HOH A2182 22.688 35.851 60.178 1.00 0.00 H +HETATM 7233 O HOH A2183 33.535 20.600 65.849 1.00 0.00 O +HETATM 7234 H1 HOH A2183 33.413 21.074 65.027 1.00 0.00 H +HETATM 7235 H2 HOH A2183 33.494 21.276 66.525 1.00 0.00 H +HETATM 7236 O HOH A2184 30.839 26.755 60.492 1.00 0.00 O +HETATM 7237 H1 HOH A2184 30.158 26.108 60.309 1.00 0.00 H +HETATM 7238 H2 HOH A2184 31.335 26.382 61.221 1.00 0.00 H +HETATM 7239 O HOH A2185 33.626 33.731 61.590 1.00 0.00 O +HETATM 7240 H1 HOH A2185 33.779 34.213 62.402 1.00 0.00 H +HETATM 7241 H2 HOH A2185 34.403 33.182 61.487 1.00 0.00 H +HETATM 7242 O HOH A2186 20.095 35.906 63.511 1.00 0.00 O +HETATM 7243 H1 HOH A2186 20.756 35.283 63.210 1.00 0.00 H +HETATM 7244 H2 HOH A2186 20.372 36.746 63.144 1.00 0.00 H +HETATM 7245 O HOH A2187 18.792 30.913 57.280 1.00 0.00 O +HETATM 7246 H1 HOH A2187 17.900 31.169 57.043 1.00 0.00 H +HETATM 7247 H2 HOH A2187 19.307 31.713 57.174 1.00 0.00 H +HETATM 7248 O HOH A2188 31.325 32.827 54.541 1.00 0.00 O +HETATM 7249 H1 HOH A2188 31.388 32.133 53.884 1.00 0.00 H +HETATM 7250 H2 HOH A2188 31.615 33.617 54.083 1.00 0.00 H +HETATM 7251 O HOH A2189 24.970 19.507 63.677 1.00 0.00 O +HETATM 7252 H1 HOH A2189 25.010 19.888 62.800 1.00 0.00 H +HETATM 7253 H2 HOH A2189 24.085 19.149 63.743 1.00 0.00 H +HETATM 7254 O HOH A2190 21.966 26.587 65.245 1.00 0.00 O +HETATM 7255 H1 HOH A2190 22.751 26.098 64.998 1.00 0.00 H +HETATM 7256 H2 HOH A2190 22.217 27.506 65.153 1.00 0.00 H +HETATM 7257 O HOH A2191 29.128 26.272 64.348 1.00 0.00 O +HETATM 7258 H1 HOH A2191 28.232 26.257 64.011 1.00 0.00 H +HETATM 7259 H2 HOH A2191 29.412 27.179 64.234 1.00 0.00 H +HETATM 7260 O HOH A2192 28.691 19.786 55.839 1.00 0.00 O +HETATM 7261 H1 HOH A2192 28.896 18.976 56.306 1.00 0.00 H +HETATM 7262 H2 HOH A2192 27.845 20.060 56.193 1.00 0.00 H +HETATM 7263 O HOH A2193 18.419 32.409 61.939 1.00 0.00 O +HETATM 7264 H1 HOH A2193 18.695 31.747 61.305 1.00 0.00 H +HETATM 7265 H2 HOH A2193 19.071 32.358 62.638 1.00 0.00 H +HETATM 7266 O HOH A2194 22.787 31.228 57.831 1.00 0.00 O +HETATM 7267 H1 HOH A2194 22.268 30.909 58.569 1.00 0.00 H +HETATM 7268 H2 HOH A2194 23.030 30.437 57.349 1.00 0.00 H +HETATM 7269 O HOH A2195 16.000 32.324 63.254 1.00 0.00 O +HETATM 7270 H1 HOH A2195 16.245 31.905 64.079 1.00 0.00 H +HETATM 7271 H2 HOH A2195 16.832 32.472 62.804 1.00 0.00 H +HETATM 7272 O HOH A2196 33.936 29.837 53.358 1.00 0.00 O +HETATM 7273 H1 HOH A2196 33.003 29.895 53.155 1.00 0.00 H +HETATM 7274 H2 HOH A2196 34.214 30.747 53.465 1.00 0.00 H +HETATM 7275 O HOH A2197 32.726 27.500 56.324 1.00 0.00 O +HETATM 7276 H1 HOH A2197 33.523 27.184 55.898 1.00 0.00 H +HETATM 7277 H2 HOH A2197 32.722 27.067 57.177 1.00 0.00 H +HETATM 7278 O HOH A2198 16.770 27.760 58.759 1.00 0.00 O +HETATM 7279 H1 HOH A2198 16.105 27.165 58.410 1.00 0.00 H +HETATM 7280 H2 HOH A2198 17.400 27.859 58.045 1.00 0.00 H +HETATM 7281 O HOH A2199 34.702 28.713 60.948 1.00 0.00 O +HETATM 7282 H1 HOH A2199 34.967 27.892 60.532 1.00 0.00 H +HETATM 7283 H2 HOH A2199 35.237 29.382 60.520 1.00 0.00 H +HETATM 7284 O HOH A2200 32.067 29.046 66.339 1.00 0.00 O +HETATM 7285 H1 HOH A2200 31.770 29.274 67.220 1.00 0.00 H +HETATM 7286 H2 HOH A2200 32.829 29.606 66.190 1.00 0.00 H +HETATM 7287 O HOH A2201 33.791 27.053 53.128 1.00 0.00 O +HETATM 7288 H1 HOH A2201 33.835 28.009 53.141 1.00 0.00 H +HETATM 7289 H2 HOH A2201 34.362 26.777 53.845 1.00 0.00 H +HETATM 7290 O HOH A2202 31.025 21.214 55.878 1.00 0.00 O +HETATM 7291 H1 HOH A2202 31.402 20.940 55.042 1.00 0.00 H +HETATM 7292 H2 HOH A2202 30.125 20.889 55.853 1.00 0.00 H +HETATM 7293 O HOH A2203 32.886 26.257 58.710 1.00 0.00 O +HETATM 7294 H1 HOH A2203 33.010 25.322 58.875 1.00 0.00 H +HETATM 7295 H2 HOH A2203 32.138 26.500 59.256 1.00 0.00 H +HETATM 7296 O HOH A2204 18.986 27.542 63.149 1.00 0.00 O +HETATM 7297 H1 HOH A2204 19.174 26.732 63.624 1.00 0.00 H +HETATM 7298 H2 HOH A2204 18.438 27.267 62.414 1.00 0.00 H +HETATM 7299 O HOH A2205 17.252 23.451 56.490 1.00 0.00 O +HETATM 7300 H1 HOH A2205 16.502 23.952 56.810 1.00 0.00 H +HETATM 7301 H2 HOH A2205 17.329 23.696 55.568 1.00 0.00 H +HETATM 7302 O HOH A2206 32.476 25.690 62.377 1.00 0.00 O +HETATM 7303 H1 HOH A2206 33.421 25.618 62.245 1.00 0.00 H +HETATM 7304 H2 HOH A2206 32.385 26.117 63.228 1.00 0.00 H +HETATM 7305 O HOH A2207 32.824 24.220 65.233 1.00 0.00 O +HETATM 7306 H1 HOH A2207 31.882 24.105 65.114 1.00 0.00 H +HETATM 7307 H2 HOH A2207 32.965 25.162 65.137 1.00 0.00 H +HETATM 7308 O HOH A2208 21.072 23.080 55.230 1.00 0.00 O +HETATM 7309 H1 HOH A2208 21.910 23.448 55.512 1.00 0.00 H +HETATM 7310 H2 HOH A2208 20.941 23.431 54.349 1.00 0.00 H +HETATM 7311 O HOH A2209 18.622 19.215 53.319 1.00 0.00 O +HETATM 7312 H1 HOH A2209 19.279 19.772 53.737 1.00 0.00 H +HETATM 7313 H2 HOH A2209 18.845 19.238 52.389 1.00 0.00 H +HETATM 7314 O HOH A2210 33.687 23.744 59.145 1.00 0.00 O +HETATM 7315 H1 HOH A2210 34.196 23.447 59.900 1.00 0.00 H +HETATM 7316 H2 HOH A2210 33.218 22.963 58.850 1.00 0.00 H +HETATM 7317 O HOH A2211 18.165 18.062 62.921 1.00 0.00 O +HETATM 7318 H1 HOH A2211 19.048 18.422 63.009 1.00 0.00 H +HETATM 7319 H2 HOH A2211 17.955 17.727 63.793 1.00 0.00 H +HETATM 7320 O HOH A2212 35.094 22.660 61.294 1.00 0.00 O +HETATM 7321 H1 HOH A2212 34.563 22.357 62.031 1.00 0.00 H +HETATM 7322 H2 HOH A2212 35.312 21.863 60.812 1.00 0.00 H +HETATM 7323 O HOH A2213 32.232 18.258 66.177 1.00 0.00 O +HETATM 7324 H1 HOH A2213 32.730 19.075 66.133 1.00 0.00 H +HETATM 7325 H2 HOH A2213 31.727 18.241 65.364 1.00 0.00 H +HETATM 7326 O HOH A2214 34.829 19.932 54.437 1.00 0.00 O +HETATM 7327 H1 HOH A2214 35.660 19.864 53.966 1.00 0.00 H +HETATM 7328 H2 HOH A2214 34.958 20.657 55.047 1.00 0.00 H +HETATM 7329 O HOH A2215 34.912 21.486 56.757 1.00 0.00 O +HETATM 7330 H1 HOH A2215 34.135 21.350 57.300 1.00 0.00 H +HETATM 7331 H2 HOH A2215 34.892 22.418 56.540 1.00 0.00 H +HETATM 7332 O HOH A2216 31.832 34.535 59.779 1.00 0.00 O +HETATM 7333 H1 HOH A2216 32.335 34.464 58.967 1.00 0.00 H +HETATM 7334 H2 HOH A2216 32.427 34.215 60.457 1.00 0.00 H +HETATM 7335 O HOH A2217 19.771 18.606 65.532 1.00 0.00 O +HETATM 7336 H1 HOH A2217 20.608 18.153 65.432 1.00 0.00 H +HETATM 7337 H2 HOH A2217 19.129 17.903 65.630 1.00 0.00 H +HETATM 7338 O HOH A2218 23.765 33.864 65.149 1.00 0.00 O +HETATM 7339 H1 HOH A2218 24.665 34.105 64.931 1.00 0.00 H +HETATM 7340 H2 HOH A2218 23.486 34.526 65.781 1.00 0.00 H +HETATM 7341 O HOH A2219 35.998 34.568 67.141 1.00 0.00 O +HETATM 7342 H1 HOH A2219 35.047 34.639 67.067 1.00 0.00 H +HETATM 7343 H2 HOH A2219 36.206 33.720 66.749 1.00 0.00 H +HETATM 7344 O HOH A2220 28.725 17.047 65.925 1.00 0.00 O +HETATM 7345 H1 HOH A2220 28.828 16.692 65.042 1.00 0.00 H +HETATM 7346 H2 HOH A2220 27.804 17.302 65.975 1.00 0.00 H +HETATM 7347 O HOH A2221 29.587 19.638 66.570 1.00 0.00 O +HETATM 7348 H1 HOH A2221 29.191 18.790 66.372 1.00 0.00 H +HETATM 7349 H2 HOH A2221 30.494 19.432 66.794 1.00 0.00 H +HETATM 7350 O HOH A2222 30.398 36.527 63.822 1.00 0.00 O +HETATM 7351 H1 HOH A2222 30.149 37.200 63.189 1.00 0.00 H +HETATM 7352 H2 HOH A2222 30.390 35.712 63.321 1.00 0.00 H +HETATM 7353 O HOH A2223 18.297 33.156 65.687 1.00 0.00 O +HETATM 7354 H1 HOH A2223 17.742 32.378 65.739 1.00 0.00 H +HETATM 7355 H2 HOH A2223 19.033 32.890 65.136 1.00 0.00 H +HETATM 7356 O HOH A2224 22.099 34.124 62.946 1.00 0.00 O +HETATM 7357 H1 HOH A2224 22.396 33.473 62.311 1.00 0.00 H +HETATM 7358 H2 HOH A2224 22.764 34.108 63.635 1.00 0.00 H +HETATM 7359 O HOH A2225 26.235 34.829 64.486 1.00 0.00 O +HETATM 7360 H1 HOH A2225 26.141 35.058 63.562 1.00 0.00 H +HETATM 7361 H2 HOH A2225 27.053 34.334 64.528 1.00 0.00 H +HETATM 7362 O HOH A2226 26.167 17.789 65.543 1.00 0.00 O +HETATM 7363 H1 HOH A2226 25.763 18.401 64.929 1.00 0.00 H +HETATM 7364 H2 HOH A2226 25.548 17.062 65.599 1.00 0.00 H +HETATM 7365 O HOH A2227 28.844 19.907 62.439 1.00 0.00 O +HETATM 7366 H1 HOH A2227 29.542 19.588 63.012 1.00 0.00 H +HETATM 7367 H2 HOH A2227 28.322 20.485 62.997 1.00 0.00 H +HETATM 7368 O HOH A2228 32.135 19.791 60.308 1.00 0.00 O +HETATM 7369 H1 HOH A2228 31.679 18.966 60.474 1.00 0.00 H +HETATM 7370 H2 HOH A2228 32.794 19.845 61.000 1.00 0.00 H +HETATM 7371 O HOH A2229 18.696 34.200 59.759 1.00 0.00 O +HETATM 7372 H1 HOH A2229 18.455 33.694 60.535 1.00 0.00 H +HETATM 7373 H2 HOH A2229 17.874 34.308 59.279 1.00 0.00 H +HETATM 7374 O HOH A2230 18.899 19.084 56.838 1.00 0.00 O +HETATM 7375 H1 HOH A2230 19.441 19.564 56.211 1.00 0.00 H +HETATM 7376 H2 HOH A2230 18.087 19.589 56.889 1.00 0.00 H +HETATM 7377 O HOH A2231 27.143 17.797 61.860 1.00 0.00 O +HETATM 7378 H1 HOH A2231 27.512 17.581 61.004 1.00 0.00 H +HETATM 7379 H2 HOH A2231 27.517 18.652 62.074 1.00 0.00 H +HETATM 7380 O HOH A2232 31.836 18.682 56.838 1.00 0.00 O +HETATM 7381 H1 HOH A2232 31.636 19.589 56.605 1.00 0.00 H +HETATM 7382 H2 HOH A2232 30.980 18.271 56.959 1.00 0.00 H +HETATM 7383 O HOH A2233 19.859 33.489 57.337 1.00 0.00 O +HETATM 7384 H1 HOH A2233 19.372 34.080 56.763 1.00 0.00 H +HETATM 7385 H2 HOH A2233 19.618 33.760 58.222 1.00 0.00 H +HETATM 7386 O HOH A2234 20.418 20.430 54.915 1.00 0.00 O +HETATM 7387 H1 HOH A2234 21.206 19.914 55.085 1.00 0.00 H +HETATM 7388 H2 HOH A2234 20.687 21.336 55.067 1.00 0.00 H +HETATM 7389 O HOH A2235 33.500 34.236 57.641 1.00 0.00 O +HETATM 7390 H1 HOH A2235 33.345 33.376 57.252 1.00 0.00 H +HETATM 7391 H2 HOH A2235 33.295 34.857 56.942 1.00 0.00 H +HETATM 7392 O HOH A2236 23.169 35.741 55.615 1.00 0.00 O +HETATM 7393 H1 HOH A2236 23.513 35.713 54.723 1.00 0.00 H +HETATM 7394 H2 HOH A2236 22.964 34.830 55.822 1.00 0.00 H +HETATM 7395 O HOH A2237 19.469 21.329 47.612 1.00 0.00 O +HETATM 7396 H1 HOH A2237 18.895 20.644 47.270 1.00 0.00 H +HETATM 7397 H2 HOH A2237 18.913 21.833 48.205 1.00 0.00 H +HETATM 7398 O HOH A2238 34.127 23.564 49.414 1.00 0.00 O +HETATM 7399 H1 HOH A2238 33.238 23.919 49.430 1.00 0.00 H +HETATM 7400 H2 HOH A2238 34.679 24.288 49.710 1.00 0.00 H +HETATM 7401 O HOH A2239 22.103 18.434 48.584 1.00 0.00 O +HETATM 7402 H1 HOH A2239 22.198 19.212 48.034 1.00 0.00 H +HETATM 7403 H2 HOH A2239 21.230 18.101 48.378 1.00 0.00 H +HETATM 7404 O HOH A2240 22.102 20.724 47.082 1.00 0.00 O +HETATM 7405 H1 HOH A2240 22.218 20.829 46.138 1.00 0.00 H +HETATM 7406 H2 HOH A2240 21.217 21.046 47.253 1.00 0.00 H +HETATM 7407 O HOH A2241 31.837 19.156 35.673 1.00 0.00 O +HETATM 7408 H1 HOH A2241 31.555 19.078 36.585 1.00 0.00 H +HETATM 7409 H2 HOH A2241 31.944 20.097 35.534 1.00 0.00 H +HETATM 7410 O HOH A2242 34.780 32.371 53.902 1.00 0.00 O +HETATM 7411 H1 HOH A2242 34.636 33.243 54.267 1.00 0.00 H +HETATM 7412 H2 HOH A2242 35.674 32.397 53.563 1.00 0.00 H +HETATM 7413 O HOH A2243 28.663 33.800 38.006 1.00 0.00 O +HETATM 7414 H1 HOH A2243 28.992 32.903 38.060 1.00 0.00 H +HETATM 7415 H2 HOH A2243 28.734 34.026 37.079 1.00 0.00 H +HETATM 7416 O HOH A2244 31.848 24.988 53.369 1.00 0.00 O +HETATM 7417 H1 HOH A2244 32.337 25.786 53.171 1.00 0.00 H +HETATM 7418 H2 HOH A2244 31.229 24.899 52.644 1.00 0.00 H +HETATM 7419 O HOH A2245 26.051 22.818 49.360 1.00 0.00 O +HETATM 7420 H1 HOH A2245 25.681 23.496 48.794 1.00 0.00 H +HETATM 7421 H2 HOH A2245 25.542 22.033 49.157 1.00 0.00 H +HETATM 7422 O HOH A2246 29.702 24.640 51.503 1.00 0.00 O +HETATM 7423 H1 HOH A2246 28.994 25.121 51.930 1.00 0.00 H +HETATM 7424 H2 HOH A2246 29.316 23.793 51.279 1.00 0.00 H +HETATM 7425 O HOH A2247 32.665 19.229 51.174 1.00 0.00 O +HETATM 7426 H1 HOH A2247 33.335 19.862 50.917 1.00 0.00 H +HETATM 7427 H2 HOH A2247 32.047 19.223 50.443 1.00 0.00 H +HETATM 7428 O HOH A2248 31.523 27.636 48.385 1.00 0.00 O +HETATM 7429 H1 HOH A2248 31.968 27.679 47.539 1.00 0.00 H +HETATM 7430 H2 HOH A2248 31.128 28.501 48.492 1.00 0.00 H +HETATM 7431 O HOH A2249 30.781 29.752 36.427 1.00 0.00 O +HETATM 7432 H1 HOH A2249 30.313 29.949 37.238 1.00 0.00 H +HETATM 7433 H2 HOH A2249 30.111 29.389 35.846 1.00 0.00 H +HETATM 7434 O HOH A2250 16.766 19.976 49.818 1.00 0.00 O +HETATM 7435 H1 HOH A2250 16.953 20.909 49.722 1.00 0.00 H +HETATM 7436 H2 HOH A2250 17.533 19.623 50.270 1.00 0.00 H +HETATM 7437 O HOH A2251 17.549 33.441 50.709 1.00 0.00 O +HETATM 7438 H1 HOH A2251 17.991 32.628 50.466 1.00 0.00 H +HETATM 7439 H2 HOH A2251 17.016 33.661 49.945 1.00 0.00 H +HETATM 7440 O HOH A2252 21.506 33.870 53.408 1.00 0.00 O +HETATM 7441 H1 HOH A2252 22.188 34.510 53.202 1.00 0.00 H +HETATM 7442 H2 HOH A2252 21.646 33.662 54.332 1.00 0.00 H +HETATM 7443 O HOH A2253 32.874 32.824 39.381 1.00 0.00 O +HETATM 7444 H1 HOH A2253 33.629 32.577 39.914 1.00 0.00 H +HETATM 7445 H2 HOH A2253 32.923 32.251 38.616 1.00 0.00 H +HETATM 7446 O HOH A2254 24.497 20.768 48.529 1.00 0.00 O +HETATM 7447 H1 HOH A2254 23.671 20.822 48.047 1.00 0.00 H +HETATM 7448 H2 HOH A2254 24.997 20.092 48.072 1.00 0.00 H +HETATM 7449 O HOH A2255 33.087 31.211 37.093 1.00 0.00 O +HETATM 7450 H1 HOH A2255 32.299 30.770 36.775 1.00 0.00 H +HETATM 7451 H2 HOH A2255 33.469 31.611 36.312 1.00 0.00 H +HETATM 7452 O HOH A2256 32.683 28.064 37.494 1.00 0.00 O +HETATM 7453 H1 HOH A2256 32.049 28.550 36.966 1.00 0.00 H +HETATM 7454 H2 HOH A2256 32.509 28.343 38.393 1.00 0.00 H +HETATM 7455 O HOH A2257 31.880 25.313 49.859 1.00 0.00 O +HETATM 7456 H1 HOH A2257 31.063 25.077 50.299 1.00 0.00 H +HETATM 7457 H2 HOH A2257 31.652 26.073 49.323 1.00 0.00 H +HETATM 7458 O HOH A2258 32.159 20.115 53.666 1.00 0.00 O +HETATM 7459 H1 HOH A2258 33.067 20.133 53.969 1.00 0.00 H +HETATM 7460 H2 HOH A2258 32.220 19.883 52.739 1.00 0.00 H +HETATM 7461 O HOH A2259 30.812 19.331 49.203 1.00 0.00 O +HETATM 7462 H1 HOH A2259 29.927 19.468 49.541 1.00 0.00 H +HETATM 7463 H2 HOH A2259 30.735 19.481 48.261 1.00 0.00 H +HETATM 7464 O HOH A2260 32.260 21.900 35.511 1.00 0.00 O +HETATM 7465 H1 HOH A2260 33.020 22.474 35.607 1.00 0.00 H +HETATM 7466 H2 HOH A2260 31.851 21.896 36.376 1.00 0.00 H +HETATM 7467 O HOH A2261 31.358 21.765 38.018 1.00 0.00 O +HETATM 7468 H1 HOH A2261 30.732 21.364 38.621 1.00 0.00 H +HETATM 7469 H2 HOH A2261 31.657 22.552 38.473 1.00 0.00 H +HETATM 7470 O HOH A2262 17.560 19.314 47.252 1.00 0.00 O +HETATM 7471 H1 HOH A2262 17.177 19.630 48.070 1.00 0.00 H +HETATM 7472 H2 HOH A2262 16.937 18.661 46.933 1.00 0.00 H +HETATM 7473 O HOH A2263 25.909 21.353 52.502 1.00 0.00 O +HETATM 7474 H1 HOH A2263 25.412 21.982 53.025 1.00 0.00 H +HETATM 7475 H2 HOH A2263 26.618 21.868 52.117 1.00 0.00 H +HETATM 7476 O HOH A2264 28.460 19.585 50.789 1.00 0.00 O +HETATM 7477 H1 HOH A2264 27.630 19.111 50.739 1.00 0.00 H +HETATM 7478 H2 HOH A2264 28.827 19.336 51.637 1.00 0.00 H +HETATM 7479 O HOH A2265 19.197 18.772 50.610 1.00 0.00 O +HETATM 7480 H1 HOH A2265 19.280 18.423 49.723 1.00 0.00 H +HETATM 7481 H2 HOH A2265 20.099 18.923 50.893 1.00 0.00 H +HETATM 7482 O HOH A2266 25.993 18.670 47.381 1.00 0.00 O +HETATM 7483 H1 HOH A2266 26.444 17.830 47.298 1.00 0.00 H +HETATM 7484 H2 HOH A2266 25.367 18.679 46.657 1.00 0.00 H +HETATM 7485 O HOH A2267 31.006 18.570 38.197 1.00 0.00 O +HETATM 7486 H1 HOH A2267 30.543 19.274 38.652 1.00 0.00 H +HETATM 7487 H2 HOH A2267 30.662 17.766 38.586 1.00 0.00 H +HETATM 7488 O HOH A2268 31.990 35.100 40.484 1.00 0.00 O +HETATM 7489 H1 HOH A2268 32.273 34.268 40.106 1.00 0.00 H +HETATM 7490 H2 HOH A2268 31.369 35.454 39.848 1.00 0.00 H +HETATM 7491 O HOH A2269 21.855 18.833 51.264 1.00 0.00 O +HETATM 7492 H1 HOH A2269 22.056 18.776 50.330 1.00 0.00 H +HETATM 7493 H2 HOH A2269 22.686 19.073 51.674 1.00 0.00 H +HETATM 7494 O HOH A2270 29.559 19.016 53.306 1.00 0.00 O +HETATM 7495 H1 HOH A2270 29.090 19.283 54.096 1.00 0.00 H +HETATM 7496 H2 HOH A2270 30.433 19.392 53.407 1.00 0.00 H +HETATM 7497 O HOH A2271 31.873 33.482 50.825 1.00 0.00 O +HETATM 7498 H1 HOH A2271 32.105 33.109 49.975 1.00 0.00 H +HETATM 7499 H2 HOH A2271 30.925 33.611 50.779 1.00 0.00 H +HETATM 7500 O HOH A2272 34.165 23.929 29.633 1.00 0.00 O +HETATM 7501 H1 HOH A2272 33.642 24.719 29.499 1.00 0.00 H +HETATM 7502 H2 HOH A2272 34.788 24.168 30.320 1.00 0.00 H +HETATM 7503 O HOH A2273 29.419 26.774 23.290 1.00 0.00 O +HETATM 7504 H1 HOH A2273 28.486 26.984 23.344 1.00 0.00 H +HETATM 7505 H2 HOH A2273 29.589 26.240 24.066 1.00 0.00 H +HETATM 7506 O HOH A2274 31.212 18.453 18.245 1.00 0.00 O +HETATM 7507 H1 HOH A2274 31.088 18.550 19.189 1.00 0.00 H +HETATM 7508 H2 HOH A2274 31.973 18.998 18.046 1.00 0.00 H +HETATM 7509 O HOH A2275 34.466 32.408 34.978 1.00 0.00 O +HETATM 7510 H1 HOH A2275 35.328 32.271 35.371 1.00 0.00 H +HETATM 7511 H2 HOH A2275 34.646 32.544 34.048 1.00 0.00 H +HETATM 7512 O HOH A2276 35.380 29.984 32.868 1.00 0.00 O +HETATM 7513 H1 HOH A2276 35.105 29.533 32.070 1.00 0.00 H +HETATM 7514 H2 HOH A2276 35.099 29.408 33.578 1.00 0.00 H +HETATM 7515 O HOH A2277 33.566 24.907 33.325 1.00 0.00 O +HETATM 7516 H1 HOH A2277 33.236 25.739 32.985 1.00 0.00 H +HETATM 7517 H2 HOH A2277 32.845 24.292 33.193 1.00 0.00 H +HETATM 7518 O HOH A2278 17.734 20.058 23.267 1.00 0.00 O +HETATM 7519 H1 HOH A2278 18.381 20.096 23.971 1.00 0.00 H +HETATM 7520 H2 HOH A2278 17.805 20.907 22.830 1.00 0.00 H +HETATM 7521 O HOH A2279 33.293 18.446 32.205 1.00 0.00 O +HETATM 7522 H1 HOH A2279 32.613 17.838 31.916 1.00 0.00 H +HETATM 7523 H2 HOH A2279 33.514 18.155 33.089 1.00 0.00 H +HETATM 7524 O HOH A2280 30.590 22.790 20.508 1.00 0.00 O +HETATM 7525 H1 HOH A2280 30.450 23.644 20.100 1.00 0.00 H +HETATM 7526 H2 HOH A2280 30.088 22.181 19.967 1.00 0.00 H +HETATM 7527 O HOH A2281 30.787 25.236 19.178 1.00 0.00 O +HETATM 7528 H1 HOH A2281 31.265 25.836 18.606 1.00 0.00 H +HETATM 7529 H2 HOH A2281 30.757 25.684 20.024 1.00 0.00 H +HETATM 7530 O HOH A2282 17.980 34.506 17.896 1.00 0.00 O +HETATM 7531 H1 HOH A2282 17.925 34.844 17.002 1.00 0.00 H +HETATM 7532 H2 HOH A2282 18.413 35.203 18.389 1.00 0.00 H +HETATM 7533 O HOH A2283 31.789 21.237 22.490 1.00 0.00 O +HETATM 7534 H1 HOH A2283 31.273 21.791 21.905 1.00 0.00 H +HETATM 7535 H2 HOH A2283 31.156 20.909 23.130 1.00 0.00 H +HETATM 7536 O HOH A2284 31.722 22.786 30.337 1.00 0.00 O +HETATM 7537 H1 HOH A2284 31.829 22.755 31.288 1.00 0.00 H +HETATM 7538 H2 HOH A2284 32.543 23.159 30.016 1.00 0.00 H +HETATM 7539 O HOH A2285 33.039 31.872 31.029 1.00 0.00 O +HETATM 7540 H1 HOH A2285 32.141 32.179 31.154 1.00 0.00 H +HETATM 7541 H2 HOH A2285 32.977 30.919 31.089 1.00 0.00 H +HETATM 7542 O HOH A2286 32.408 27.599 18.855 1.00 0.00 O +HETATM 7543 H1 HOH A2286 33.186 28.140 18.991 1.00 0.00 H +HETATM 7544 H2 HOH A2286 32.028 27.503 19.728 1.00 0.00 H +HETATM 7545 O HOH A2287 32.772 28.394 16.206 1.00 0.00 O +HETATM 7546 H1 HOH A2287 32.585 29.329 16.118 1.00 0.00 H +HETATM 7547 H2 HOH A2287 32.551 28.190 17.115 1.00 0.00 H +HETATM 7548 O HOH A2288 29.259 21.404 18.566 1.00 0.00 O +HETATM 7549 H1 HOH A2288 29.945 21.286 17.909 1.00 0.00 H +HETATM 7550 H2 HOH A2288 28.478 21.017 18.169 1.00 0.00 H +HETATM 7551 O HOH A2289 31.356 26.849 21.329 1.00 0.00 O +HETATM 7552 H1 HOH A2289 32.145 26.630 21.826 1.00 0.00 H +HETATM 7553 H2 HOH A2289 30.667 26.912 21.990 1.00 0.00 H +HETATM 7554 O HOH A2290 31.574 23.028 33.096 1.00 0.00 O +HETATM 7555 H1 HOH A2290 30.627 23.166 33.093 1.00 0.00 H +HETATM 7556 H2 HOH A2290 31.741 22.524 33.892 1.00 0.00 H +HETATM 7557 O HOH A2291 31.070 20.374 29.175 1.00 0.00 O +HETATM 7558 H1 HOH A2291 31.266 21.268 29.453 1.00 0.00 H +HETATM 7559 H2 HOH A2291 30.617 20.477 28.338 1.00 0.00 H +HETATM 7560 O HOH A2292 33.464 19.991 18.102 1.00 0.00 O +HETATM 7561 H1 HOH A2292 34.352 19.751 17.836 1.00 0.00 H +HETATM 7562 H2 HOH A2292 33.554 20.269 19.013 1.00 0.00 H +HETATM 7563 O HOH A2293 33.710 20.877 20.632 1.00 0.00 O +HETATM 7564 H1 HOH A2293 33.043 20.787 21.312 1.00 0.00 H +HETATM 7565 H2 HOH A2293 33.731 21.814 20.439 1.00 0.00 H +HETATM 7566 O HOH A2294 28.519 17.260 32.538 1.00 0.00 O +HETATM 7567 H1 HOH A2294 28.818 17.956 31.953 1.00 0.00 H +HETATM 7568 H2 HOH A2294 29.063 17.355 33.320 1.00 0.00 H +HETATM 7569 O HOH A2295 33.817 33.312 28.835 1.00 0.00 O +HETATM 7570 H1 HOH A2295 33.299 34.117 28.842 1.00 0.00 H +HETATM 7571 H2 HOH A2295 33.516 32.827 29.603 1.00 0.00 H +HETATM 7572 O HOH A2296 27.709 18.816 27.951 1.00 0.00 O +HETATM 7573 H1 HOH A2296 28.379 19.348 27.522 1.00 0.00 H +HETATM 7574 H2 HOH A2296 27.041 19.446 28.223 1.00 0.00 H +HETATM 7575 O HOH A2297 29.326 18.719 30.358 1.00 0.00 O +HETATM 7576 H1 HOH A2297 28.674 18.675 29.659 1.00 0.00 H +HETATM 7577 H2 HOH A2297 29.956 19.375 30.058 1.00 0.00 H +HETATM 7578 O HOH A2298 32.147 35.543 28.783 1.00 0.00 O +HETATM 7579 H1 HOH A2298 31.907 35.852 27.909 1.00 0.00 H +HETATM 7580 H2 HOH A2298 31.359 35.106 29.107 1.00 0.00 H +HETATM 7581 O HOH A2299 31.154 18.467 20.920 1.00 0.00 O +HETATM 7582 H1 HOH A2299 31.740 18.637 21.658 1.00 0.00 H +HETATM 7583 H2 HOH A2299 30.686 17.669 21.165 1.00 0.00 H +HETATM 7584 O HOH A2300 30.111 17.250 34.782 1.00 0.00 O +HETATM 7585 H1 HOH A2300 29.592 17.094 35.571 1.00 0.00 H +HETATM 7586 H2 HOH A2300 30.722 17.943 35.031 1.00 0.00 H +HETATM 7587 O HOH A2301 32.304 34.069 34.800 1.00 0.00 O +HETATM 7588 H1 HOH A2301 33.047 33.467 34.844 1.00 0.00 H +HETATM 7589 H2 HOH A2301 32.325 34.536 35.635 1.00 0.00 H +HETATM 7590 O HOH A2302 27.450 25.829 6.034 1.00 0.00 O +HETATM 7591 H1 HOH A2302 27.311 24.891 6.170 1.00 0.00 H +HETATM 7592 H2 HOH A2302 27.272 25.965 5.104 1.00 0.00 H +HETATM 7593 O HOH A2303 26.368 27.781 7.588 1.00 0.00 O +HETATM 7594 H1 HOH A2303 26.042 27.249 8.314 1.00 0.00 H +HETATM 7595 H2 HOH A2303 26.735 27.148 6.972 1.00 0.00 H +HETATM 7596 O HOH A2304 20.180 29.022 8.621 1.00 0.00 O +HETATM 7597 H1 HOH A2304 19.920 28.368 9.270 1.00 0.00 H +HETATM 7598 H2 HOH A2304 20.940 29.455 9.010 1.00 0.00 H +HETATM 7599 O HOH A2305 30.678 32.066 6.156 1.00 0.00 O +HETATM 7600 H1 HOH A2305 31.455 32.260 6.681 1.00 0.00 H +HETATM 7601 H2 HOH A2305 30.383 31.212 6.472 1.00 0.00 H +HETATM 7602 O HOH A2306 21.456 32.883 8.186 1.00 0.00 O +HETATM 7603 H1 HOH A2306 21.317 33.400 7.392 1.00 0.00 H +HETATM 7604 H2 HOH A2306 22.086 32.211 7.927 1.00 0.00 H +HETATM 7605 O HOH A2307 16.307 24.782 7.964 1.00 0.00 O +HETATM 7606 H1 HOH A2307 17.180 24.520 8.257 1.00 0.00 H +HETATM 7607 H2 HOH A2307 16.438 25.641 7.562 1.00 0.00 H +HETATM 7608 O HOH A2308 24.089 34.830 5.924 1.00 0.00 O +HETATM 7609 H1 HOH A2308 23.196 34.491 5.859 1.00 0.00 H +HETATM 7610 H2 HOH A2308 24.336 35.028 5.021 1.00 0.00 H +HETATM 7611 O HOH A2309 26.036 30.409 7.402 1.00 0.00 O +HETATM 7612 H1 HOH A2309 26.072 29.453 7.429 1.00 0.00 H +HETATM 7613 H2 HOH A2309 26.653 30.691 8.077 1.00 0.00 H +HETATM 7614 O HOH A2310 18.683 20.128 11.734 1.00 0.00 O +HETATM 7615 H1 HOH A2310 19.412 20.726 11.901 1.00 0.00 H +HETATM 7616 H2 HOH A2310 17.900 20.662 11.868 1.00 0.00 H +HETATM 7617 O HOH A2311 27.082 23.722 8.612 1.00 0.00 O +HETATM 7618 H1 HOH A2311 27.613 23.132 9.146 1.00 0.00 H +HETATM 7619 H2 HOH A2311 27.291 23.482 7.709 1.00 0.00 H +HETATM 7620 O HOH A2312 22.076 22.731 4.623 1.00 0.00 O +HETATM 7621 H1 HOH A2312 22.272 23.397 3.964 1.00 0.00 H +HETATM 7622 H2 HOH A2312 21.319 23.077 5.095 1.00 0.00 H +HETATM 7623 O HOH A2313 30.449 21.509 5.845 1.00 0.00 O +HETATM 7624 H1 HOH A2313 30.851 20.667 6.056 1.00 0.00 H +HETATM 7625 H2 HOH A2313 30.333 21.939 6.692 1.00 0.00 H +HETATM 7626 O HOH A2314 18.735 23.792 8.787 1.00 0.00 O +HETATM 7627 H1 HOH A2314 19.512 24.225 9.140 1.00 0.00 H +HETATM 7628 H2 HOH A2314 18.486 23.161 9.462 1.00 0.00 H +HETATM 7629 O HOH A2315 23.201 25.298 8.355 1.00 0.00 O +HETATM 7630 H1 HOH A2315 23.933 25.772 8.751 1.00 0.00 H +HETATM 7631 H2 HOH A2315 23.529 24.407 8.236 1.00 0.00 H +HETATM 7632 O HOH A2316 33.554 23.411 10.132 1.00 0.00 O +HETATM 7633 H1 HOH A2316 32.707 23.851 10.202 1.00 0.00 H +HETATM 7634 H2 HOH A2316 34.187 24.059 10.443 1.00 0.00 H +HETATM 7635 O HOH A2317 27.818 28.747 3.135 1.00 0.00 O +HETATM 7636 H1 HOH A2317 27.629 29.166 2.295 1.00 0.00 H +HETATM 7637 H2 HOH A2317 27.496 29.367 3.789 1.00 0.00 H +HETATM 7638 O HOH A2318 22.535 29.949 9.691 1.00 0.00 O +HETATM 7639 H1 HOH A2318 22.935 30.532 10.336 1.00 0.00 H +HETATM 7640 H2 HOH A2318 22.873 30.255 8.849 1.00 0.00 H +HETATM 7641 O HOH A2319 30.512 22.715 8.283 1.00 0.00 O +HETATM 7642 H1 HOH A2319 29.890 22.497 8.976 1.00 0.00 H +HETATM 7643 H2 HOH A2319 30.531 23.672 8.270 1.00 0.00 H +HETATM 7644 O HOH A2320 20.909 21.801 12.066 1.00 0.00 O +HETATM 7645 H1 HOH A2320 21.145 22.727 12.124 1.00 0.00 H +HETATM 7646 H2 HOH A2320 21.236 21.419 12.880 1.00 0.00 H +HETATM 7647 O HOH A2321 21.643 31.601 12.888 1.00 0.00 O +HETATM 7648 H1 HOH A2321 22.486 31.690 12.443 1.00 0.00 H +HETATM 7649 H2 HOH A2321 21.039 32.124 12.363 1.00 0.00 H +HETATM 7650 O HOH A2322 30.795 30.152 10.395 1.00 0.00 O +HETATM 7651 H1 HOH A2322 30.894 31.104 10.384 1.00 0.00 H +HETATM 7652 H2 HOH A2322 31.317 29.849 9.652 1.00 0.00 H +HETATM 7653 O HOH A2323 33.179 22.101 7.681 1.00 0.00 O +HETATM 7654 H1 HOH A2323 32.233 22.201 7.790 1.00 0.00 H +HETATM 7655 H2 HOH A2323 33.557 22.620 8.391 1.00 0.00 H +HETATM 7656 O HOH A2324 24.146 19.506 6.224 1.00 0.00 O +HETATM 7657 H1 HOH A2324 24.530 18.787 5.721 1.00 0.00 H +HETATM 7658 H2 HOH A2324 23.251 19.579 5.892 1.00 0.00 H +HETATM 7659 O HOH A2325 27.854 33.435 7.870 1.00 0.00 O +HETATM 7660 H1 HOH A2325 28.046 32.584 8.265 1.00 0.00 H +HETATM 7661 H2 HOH A2325 27.945 33.289 6.929 1.00 0.00 H +HETATM 7662 O HOH A2326 32.167 29.677 3.638 1.00 0.00 O +HETATM 7663 H1 HOH A2326 31.526 28.971 3.557 1.00 0.00 H +HETATM 7664 H2 HOH A2326 32.709 29.424 4.385 1.00 0.00 H +HETATM 7665 O HOH A2327 27.019 26.105 3.384 1.00 0.00 O +HETATM 7666 H1 HOH A2327 26.067 26.189 3.437 1.00 0.00 H +HETATM 7667 H2 HOH A2327 27.327 26.991 3.190 1.00 0.00 H +HETATM 7668 O HOH A2328 30.452 27.763 11.698 1.00 0.00 O +HETATM 7669 H1 HOH A2328 30.522 28.606 11.249 1.00 0.00 H +HETATM 7670 H2 HOH A2328 30.200 27.146 11.011 1.00 0.00 H +HETATM 7671 O HOH A2329 30.268 27.656 3.802 1.00 0.00 O +HETATM 7672 H1 HOH A2329 29.435 28.030 3.514 1.00 0.00 H +HETATM 7673 H2 HOH A2329 30.135 27.459 4.730 1.00 0.00 H +HETATM 7674 O HOH A2330 30.513 23.005 12.375 1.00 0.00 O +HETATM 7675 H1 HOH A2330 29.630 22.671 12.214 1.00 0.00 H +HETATM 7676 H2 HOH A2330 30.461 23.411 13.241 1.00 0.00 H +HETATM 7677 O HOH A2331 22.528 26.521 5.988 1.00 0.00 O +HETATM 7678 H1 HOH A2331 21.727 26.092 5.689 1.00 0.00 H +HETATM 7679 H2 HOH A2331 22.738 26.086 6.814 1.00 0.00 H +HETATM 7680 O HOH A2332 23.390 31.130 7.359 1.00 0.00 O +HETATM 7681 H1 HOH A2332 23.149 31.097 6.433 1.00 0.00 H +HETATM 7682 H2 HOH A2332 24.329 30.947 7.369 1.00 0.00 H +HETATM 7683 O HOH A2333 20.929 24.972 9.800 1.00 0.00 O +HETATM 7684 H1 HOH A2333 21.270 24.730 10.661 1.00 0.00 H +HETATM 7685 H2 HOH A2333 21.709 25.128 9.268 1.00 0.00 H +HETATM 7686 O HOH A2334 30.823 32.813 10.372 1.00 0.00 O +HETATM 7687 H1 HOH A2334 31.022 33.349 11.139 1.00 0.00 H +HETATM 7688 H2 HOH A2334 30.603 33.446 9.688 1.00 0.00 H +HETATM 7689 O HOH A2335 20.431 26.804 13.168 1.00 0.00 O +HETATM 7690 H1 HOH A2335 20.995 27.557 13.340 1.00 0.00 H +HETATM 7691 H2 HOH A2335 19.807 26.800 13.894 1.00 0.00 H +HETATM 7692 O HOH A2336 26.786 30.721 4.771 1.00 0.00 O +HETATM 7693 H1 HOH A2336 27.274 31.545 4.774 1.00 0.00 H +HETATM 7694 H2 HOH A2336 26.512 30.602 5.680 1.00 0.00 H +HETATM 7695 O HOH A2337 17.827 26.540 3.767 1.00 0.00 O +HETATM 7696 H1 HOH A2337 17.895 26.742 2.834 1.00 0.00 H +HETATM 7697 H2 HOH A2337 16.892 26.397 3.913 1.00 0.00 H +HETATM 7698 O HOH A2338 17.136 28.526 10.674 1.00 0.00 O +HETATM 7699 H1 HOH A2338 16.968 28.973 9.844 1.00 0.00 H +HETATM 7700 H2 HOH A2338 17.962 28.063 10.533 1.00 0.00 H +HETATM 7701 O HOH A2339 18.357 29.155 6.506 1.00 0.00 O +HETATM 7702 H1 HOH A2339 18.969 28.997 5.788 1.00 0.00 H +HETATM 7703 H2 HOH A2339 18.910 29.206 7.286 1.00 0.00 H +HETATM 7704 O HOH A2340 33.170 32.171 12.941 1.00 0.00 O +HETATM 7705 H1 HOH A2340 33.817 31.707 12.409 1.00 0.00 H +HETATM 7706 H2 HOH A2340 32.463 31.538 13.065 1.00 0.00 H +HETATM 7707 O HOH A2341 21.432 34.090 5.685 1.00 0.00 O +HETATM 7708 H1 HOH A2341 21.013 33.462 5.097 1.00 0.00 H +HETATM 7709 H2 HOH A2341 21.093 34.941 5.407 1.00 0.00 H +HETATM 7710 O HOH A2342 28.296 32.969 5.207 1.00 0.00 O +HETATM 7711 H1 HOH A2342 29.186 32.677 5.403 1.00 0.00 H +HETATM 7712 H2 HOH A2342 28.399 33.880 4.932 1.00 0.00 H +HETATM 7713 O HOH A2343 32.801 24.433 14.654 1.00 0.00 O +HETATM 7714 H1 HOH A2343 32.663 25.204 14.104 1.00 0.00 H +HETATM 7715 H2 HOH A2343 32.076 24.451 15.278 1.00 0.00 H +HETATM 7716 O HOH A2344 18.429 30.841 11.638 1.00 0.00 O +HETATM 7717 H1 HOH A2344 17.841 30.206 11.229 1.00 0.00 H +HETATM 7718 H2 HOH A2344 18.703 30.422 12.454 1.00 0.00 H +HETATM 7719 O HOH A2345 21.117 20.615 9.584 1.00 0.00 O +HETATM 7720 H1 HOH A2345 22.051 20.654 9.378 1.00 0.00 H +HETATM 7721 H2 HOH A2345 21.043 21.031 10.443 1.00 0.00 H +HETATM 7722 O HOH A2346 25.246 21.813 13.548 1.00 0.00 O +HETATM 7723 H1 HOH A2346 25.031 21.301 14.328 1.00 0.00 H +HETATM 7724 H2 HOH A2346 24.985 21.254 12.816 1.00 0.00 H +HETATM 7725 O HOH A2347 29.241 24.392 14.450 1.00 0.00 O +HETATM 7726 H1 HOH A2347 29.655 24.212 15.294 1.00 0.00 H +HETATM 7727 H2 HOH A2347 29.259 25.346 14.372 1.00 0.00 H +HETATM 7728 O HOH A2348 23.717 20.490 8.844 1.00 0.00 O +HETATM 7729 H1 HOH A2348 23.997 21.382 8.640 1.00 0.00 H +HETATM 7730 H2 HOH A2348 23.940 19.985 8.062 1.00 0.00 H +HETATM 7731 O HOH A2349 20.182 25.603 4.863 1.00 0.00 O +HETATM 7732 H1 HOH A2349 19.877 24.791 5.269 1.00 0.00 H +HETATM 7733 H2 HOH A2349 19.392 25.998 4.495 1.00 0.00 H +HETATM 7734 O HOH A2350 28.527 23.693 3.607 1.00 0.00 O +HETATM 7735 H1 HOH A2350 28.072 24.493 3.345 1.00 0.00 H +HETATM 7736 H2 HOH A2350 29.456 23.908 3.525 1.00 0.00 H +HETATM 7737 O HOH A2351 27.172 23.118 5.953 1.00 0.00 O +HETATM 7738 H1 HOH A2351 27.688 23.144 5.147 1.00 0.00 H +HETATM 7739 H2 HOH A2351 26.348 22.702 5.696 1.00 0.00 H +HETATM 7740 O HOH A2352 17.187 20.417 7.502 1.00 0.00 O +HETATM 7741 H1 HOH A2352 16.558 21.015 7.905 1.00 0.00 H +HETATM 7742 H2 HOH A2352 17.399 19.790 8.193 1.00 0.00 H +HETATM 7743 O HOH A2353 25.652 25.947 9.442 1.00 0.00 O +HETATM 7744 H1 HOH A2353 25.669 26.072 10.391 1.00 0.00 H +HETATM 7745 H2 HOH A2353 26.235 25.203 9.289 1.00 0.00 H +HETATM 7746 O HOH A2354 24.515 22.949 8.072 1.00 0.00 O +HETATM 7747 H1 HOH A2354 24.610 22.739 7.143 1.00 0.00 H +HETATM 7748 H2 HOH A2354 25.386 23.238 8.342 1.00 0.00 H +HETATM 7749 O HOH A2355 19.591 23.273 6.208 1.00 0.00 O +HETATM 7750 H1 HOH A2355 19.292 23.619 7.049 1.00 0.00 H +HETATM 7751 H2 HOH A2355 19.812 22.360 6.390 1.00 0.00 H +HETATM 7752 O HOH A2356 28.506 22.015 10.149 1.00 0.00 O +HETATM 7753 H1 HOH A2356 28.180 22.266 11.013 1.00 0.00 H +HETATM 7754 H2 HOH A2356 28.182 21.124 10.020 1.00 0.00 H +HETATM 7755 O HOH A2357 31.789 19.361 14.990 1.00 0.00 O +HETATM 7756 H1 HOH A2357 32.071 18.540 15.393 1.00 0.00 H +HETATM 7757 H2 HOH A2357 31.696 19.151 14.061 1.00 0.00 H +HETATM 7758 O HOH A2358 19.047 29.675 14.058 1.00 0.00 O +HETATM 7759 H1 HOH A2358 18.807 28.916 14.589 1.00 0.00 H +HETATM 7760 H2 HOH A2358 20.001 29.635 13.999 1.00 0.00 H +HETATM 7761 O HOH A2359 25.360 26.382 12.105 1.00 0.00 O +HETATM 7762 H1 HOH A2359 24.964 25.676 12.616 1.00 0.00 H +HETATM 7763 H2 HOH A2359 24.648 27.008 11.971 1.00 0.00 H +HETATM 7764 O HOH A2360 19.895 20.744 7.123 1.00 0.00 O +HETATM 7765 H1 HOH A2360 18.971 20.534 7.257 1.00 0.00 H +HETATM 7766 H2 HOH A2360 20.280 20.699 7.999 1.00 0.00 H +HETATM 7767 O HOH A2361 21.745 24.465 12.362 1.00 0.00 O +HETATM 7768 H1 HOH A2361 21.311 25.243 12.712 1.00 0.00 H +HETATM 7769 H2 HOH A2361 22.600 24.454 12.792 1.00 0.00 H +HETATM 7770 O HOH A2362 32.325 29.284 8.179 1.00 0.00 O +HETATM 7771 H1 HOH A2362 32.682 29.157 7.299 1.00 0.00 H +HETATM 7772 H2 HOH A2362 33.087 29.232 8.756 1.00 0.00 H +HETATM 7773 O HOH A2363 21.151 28.863 6.013 1.00 0.00 O +HETATM 7774 H1 HOH A2363 21.696 28.082 5.919 1.00 0.00 H +HETATM 7775 H2 HOH A2363 20.943 28.899 6.946 1.00 0.00 H +HETATM 7776 O HOH A2364 29.856 29.662 7.211 1.00 0.00 O +HETATM 7777 H1 HOH A2364 30.723 29.524 7.591 1.00 0.00 H +HETATM 7778 H2 HOH A2364 29.627 28.818 6.822 1.00 0.00 H +HETATM 7779 O HOH A2365 24.513 29.522 3.770 1.00 0.00 O +HETATM 7780 H1 HOH A2365 25.289 30.011 4.045 1.00 0.00 H +HETATM 7781 H2 HOH A2365 23.777 30.079 4.026 1.00 0.00 H +HETATM 7782 O HOH A2366 24.400 26.819 3.962 1.00 0.00 O +HETATM 7783 H1 HOH A2366 24.454 27.761 3.802 1.00 0.00 H +HETATM 7784 H2 HOH A2366 23.888 26.741 4.767 1.00 0.00 H +HETATM 7785 O HOH A2367 26.533 31.801 11.031 1.00 0.00 O +HETATM 7786 H1 HOH A2367 26.897 32.656 11.260 1.00 0.00 H +HETATM 7787 H2 HOH A2367 27.080 31.493 10.309 1.00 0.00 H +HETATM 7788 O HOH A2368 20.046 16.564 6.144 1.00 0.00 O +HETATM 7789 H1 HOH A2368 19.837 17.376 6.605 1.00 0.00 H +HETATM 7790 H2 HOH A2368 19.235 16.327 5.695 1.00 0.00 H +HETATM 7791 O HOH A2369 28.317 30.960 9.015 1.00 0.00 O +HETATM 7792 H1 HOH A2369 28.718 30.478 8.292 1.00 0.00 H +HETATM 7793 H2 HOH A2369 28.930 30.856 9.742 1.00 0.00 H +HETATM 7794 O HOH A2370 18.206 32.393 14.093 1.00 0.00 O +HETATM 7795 H1 HOH A2370 18.483 31.522 14.378 1.00 0.00 H +HETATM 7796 H2 HOH A2370 18.026 32.294 13.158 1.00 0.00 H +HETATM 7797 O HOH A2371 27.777 22.668 12.710 1.00 0.00 O +HETATM 7798 H1 HOH A2371 28.071 23.273 13.390 1.00 0.00 H +HETATM 7799 H2 HOH A2371 26.923 22.360 13.016 1.00 0.00 H +HETATM 7800 O HOH A2372 22.426 24.989 3.160 1.00 0.00 O +HETATM 7801 H1 HOH A2372 21.680 25.465 3.524 1.00 0.00 H +HETATM 7802 H2 HOH A2372 23.161 25.597 3.242 1.00 0.00 H +HETATM 7803 O HOH A2373 24.243 24.383 13.633 1.00 0.00 O +HETATM 7804 H1 HOH A2373 24.568 24.644 14.495 1.00 0.00 H +HETATM 7805 H2 HOH A2373 24.550 23.484 13.523 1.00 0.00 H +HETATM 7806 O HOH A2374 28.650 20.892 3.922 1.00 0.00 O +HETATM 7807 H1 HOH A2374 28.399 21.712 3.497 1.00 0.00 H +HETATM 7808 H2 HOH A2374 29.255 21.158 4.615 1.00 0.00 H +HETATM 7809 O HOH A2375 24.631 35.976 3.517 1.00 0.00 O +HETATM 7810 H1 HOH A2375 24.988 36.047 2.632 1.00 0.00 H +HETATM 7811 H2 HOH A2375 23.892 36.585 3.527 1.00 0.00 H +HETATM 7812 O HOH A2376 31.851 21.170 10.846 1.00 0.00 O +HETATM 7813 H1 HOH A2376 31.377 21.772 11.420 1.00 0.00 H +HETATM 7814 H2 HOH A2376 32.629 21.658 10.577 1.00 0.00 H +HETATM 7815 O HOH A2377 29.830 27.032 6.440 1.00 0.00 O +HETATM 7816 H1 HOH A2377 28.990 26.574 6.395 1.00 0.00 H +HETATM 7817 H2 HOH A2377 30.377 26.475 6.993 1.00 0.00 H +HETATM 7818 O HOH A2378 33.074 32.584 7.450 1.00 0.00 O +HETATM 7819 H1 HOH A2378 33.360 33.215 8.110 1.00 0.00 H +HETATM 7820 H2 HOH A2378 33.735 31.892 7.478 1.00 0.00 H +HETATM 7821 O HOH A2379 19.833 36.697 7.780 1.00 0.00 O +HETATM 7822 H1 HOH A2379 19.379 36.621 8.619 1.00 0.00 H +HETATM 7823 H2 HOH A2379 20.586 37.259 7.964 1.00 0.00 H +HETATM 7824 O HOH A2380 20.124 32.381 4.006 1.00 0.00 O +HETATM 7825 H1 HOH A2380 19.949 32.565 3.084 1.00 0.00 H +HETATM 7826 H2 HOH A2380 19.266 32.170 4.375 1.00 0.00 H +HETATM 7827 O HOH A2381 24.548 20.154 11.433 1.00 0.00 O +HETATM 7828 H1 HOH A2381 24.186 20.280 10.556 1.00 0.00 H +HETATM 7829 H2 HOH A2381 24.002 19.469 11.820 1.00 0.00 H +HETATM 7830 O HOH A2382 23.246 28.028 11.664 1.00 0.00 O +HETATM 7831 H1 HOH A2382 22.730 28.423 12.367 1.00 0.00 H +HETATM 7832 H2 HOH A2382 23.020 28.537 10.886 1.00 0.00 H +HETATM 7833 O HOH A2383 23.562 35.529 12.014 1.00 0.00 O +HETATM 7834 H1 HOH A2383 22.711 35.589 12.447 1.00 0.00 H +HETATM 7835 H2 HOH A2383 23.415 34.932 11.280 1.00 0.00 H +HETATM 7836 O HOH A2384 30.835 23.995 16.625 1.00 0.00 O +HETATM 7837 H1 HOH A2384 30.665 24.291 17.519 1.00 0.00 H +HETATM 7838 H2 HOH A2384 31.037 23.064 16.714 1.00 0.00 H +HETATM 7839 O HOH A2385 25.852 35.859 13.344 1.00 0.00 O +HETATM 7840 H1 HOH A2385 25.592 36.420 14.074 1.00 0.00 H +HETATM 7841 H2 HOH A2385 25.034 35.668 12.885 1.00 0.00 H +HETATM 7842 O HOH A2386 16.551 32.510 7.492 1.00 0.00 O +HETATM 7843 H1 HOH A2386 17.200 32.621 6.798 1.00 0.00 H +HETATM 7844 H2 HOH A2386 16.781 33.173 8.143 1.00 0.00 H +HETATM 7845 O HOH A2387 22.364 30.921 4.794 1.00 0.00 O +HETATM 7846 H1 HOH A2387 21.897 30.167 5.152 1.00 0.00 H +HETATM 7847 H2 HOH A2387 21.675 31.485 4.441 1.00 0.00 H +HETATM 7848 O HOH A2388 16.848 34.370 9.410 1.00 0.00 O +HETATM 7849 H1 HOH A2388 16.843 34.128 10.336 1.00 0.00 H +HETATM 7850 H2 HOH A2388 17.244 35.241 9.392 1.00 0.00 H +HETATM 7851 O HOH A2389 31.216 34.067 12.848 1.00 0.00 O +HETATM 7852 H1 HOH A2389 30.472 33.555 13.164 1.00 0.00 H +HETATM 7853 H2 HOH A2389 31.965 33.477 12.929 1.00 0.00 H +HETATM 7854 O HOH A2390 16.301 27.181 6.615 1.00 0.00 O +HETATM 7855 H1 HOH A2390 17.039 27.760 6.428 1.00 0.00 H +HETATM 7856 H2 HOH A2390 15.991 26.900 5.754 1.00 0.00 H +HETATM 7857 O HOH A2391 33.745 28.911 5.809 1.00 0.00 O +HETATM 7858 H1 HOH A2391 33.934 27.986 5.648 1.00 0.00 H +HETATM 7859 H2 HOH A2391 34.560 29.363 5.590 1.00 0.00 H +HETATM 7860 O HOH A2392 32.338 25.902 3.406 1.00 0.00 O +HETATM 7861 H1 HOH A2392 31.927 25.054 3.571 1.00 0.00 H +HETATM 7862 H2 HOH A2392 31.610 26.523 3.394 1.00 0.00 H +HETATM 7863 O HOH A2393 19.525 27.185 10.556 1.00 0.00 O +HETATM 7864 H1 HOH A2393 19.771 27.141 11.480 1.00 0.00 H +HETATM 7865 H2 HOH A2393 19.932 26.413 10.163 1.00 0.00 H +HETATM 7866 O HOH A2394 32.792 26.593 12.794 1.00 0.00 O +HETATM 7867 H1 HOH A2394 32.077 27.206 12.622 1.00 0.00 H +HETATM 7868 H2 HOH A2394 33.406 27.088 13.337 1.00 0.00 H +HETATM 7869 O HOH A2395 31.441 21.351 16.840 1.00 0.00 O +HETATM 7870 H1 HOH A2395 32.205 21.115 17.367 1.00 0.00 H +HETATM 7871 H2 HOH A2395 31.431 20.707 16.131 1.00 0.00 H +HETATM 7872 O HOH A2396 31.387 25.439 8.134 1.00 0.00 O +HETATM 7873 H1 HOH A2396 32.310 25.447 7.881 1.00 0.00 H +HETATM 7874 H2 HOH A2396 31.401 25.453 9.091 1.00 0.00 H +HETATM 7875 O HOH A2397 31.456 25.050 10.852 1.00 0.00 O +HETATM 7876 H1 HOH A2397 31.026 24.360 11.357 1.00 0.00 H +HETATM 7877 H2 HOH A2397 31.925 25.569 11.506 1.00 0.00 H +HETATM 7878 O HOH A2398 31.483 23.410 4.155 1.00 0.00 O +HETATM 7879 H1 HOH A2398 32.406 23.216 4.322 1.00 0.00 H +HETATM 7880 H2 HOH A2398 31.005 22.771 4.683 1.00 0.00 H +HETATM 7881 O HOH A2399 18.266 18.774 9.398 1.00 0.00 O +HETATM 7882 H1 HOH A2399 19.125 18.397 9.211 1.00 0.00 H +HETATM 7883 H2 HOH A2399 18.385 19.246 10.223 1.00 0.00 H +HETATM 7884 O HOH A2400 34.051 22.695 5.093 1.00 0.00 O +HETATM 7885 H1 HOH A2400 33.710 22.555 5.976 1.00 0.00 H +HETATM 7886 H2 HOH A2400 34.670 21.977 4.959 1.00 0.00 H +HETATM 7887 O HOH A2401 31.244 18.947 12.370 1.00 0.00 O +HETATM 7888 H1 HOH A2401 31.443 19.661 11.764 1.00 0.00 H +HETATM 7889 H2 HOH A2401 30.311 18.777 12.242 1.00 0.00 H +HETATM 7890 O HOH A2402 33.469 34.128 5.189 1.00 0.00 O +HETATM 7891 H1 HOH A2402 33.015 33.642 4.501 1.00 0.00 H +HETATM 7892 H2 HOH A2402 33.246 33.665 5.997 1.00 0.00 H +HETATM 7893 O HOH A2403 23.844 31.710 11.338 1.00 0.00 O +HETATM 7894 H1 HOH A2403 23.696 32.531 10.869 1.00 0.00 H +HETATM 7895 H2 HOH A2403 24.796 31.606 11.344 1.00 0.00 H +HETATM 7896 O HOH A2404 24.719 20.373 15.944 1.00 0.00 O +HETATM 7897 H1 HOH A2404 24.074 20.522 16.636 1.00 0.00 H +HETATM 7898 H2 HOH A2404 25.546 20.254 16.410 1.00 0.00 H +HETATM 7899 O HOH A2405 27.257 19.992 16.997 1.00 0.00 O +HETATM 7900 H1 HOH A2405 27.780 20.010 16.196 1.00 0.00 H +HETATM 7901 H2 HOH A2405 27.531 19.192 17.445 1.00 0.00 H +HETATM 7902 O HOH A2406 33.151 36.848 12.728 1.00 0.00 O +HETATM 7903 H1 HOH A2406 32.505 36.664 13.410 1.00 0.00 H +HETATM 7904 H2 HOH A2406 33.007 36.166 12.071 1.00 0.00 H +HETATM 7905 O HOH A2407 19.074 34.971 11.803 1.00 0.00 O +HETATM 7906 H1 HOH A2407 18.247 34.614 12.127 1.00 0.00 H +HETATM 7907 H2 HOH A2407 19.537 34.214 11.446 1.00 0.00 H +HETATM 7908 O HOH A2408 28.498 18.854 12.348 1.00 0.00 O +HETATM 7909 H1 HOH A2408 28.083 19.167 11.544 1.00 0.00 H +HETATM 7910 H2 HOH A2408 28.030 18.047 12.561 1.00 0.00 H +HETATM 7911 O HOH A2409 28.975 19.783 14.870 1.00 0.00 O +HETATM 7912 H1 HOH A2409 28.737 19.635 13.954 1.00 0.00 H +HETATM 7913 H2 HOH A2409 29.928 19.870 14.858 1.00 0.00 H +HETATM 7914 O HOH A2410 30.058 34.886 8.739 1.00 0.00 O +HETATM 7915 H1 HOH A2410 30.290 35.423 7.982 1.00 0.00 H +HETATM 7916 H2 HOH A2410 29.199 34.524 8.522 1.00 0.00 H +HETATM 7917 O HOH A2411 20.184 32.774 10.726 1.00 0.00 O +HETATM 7918 H1 HOH A2411 19.578 32.038 10.803 1.00 0.00 H +HETATM 7919 H2 HOH A2411 20.524 32.713 9.833 1.00 0.00 H +HETATM 7920 O HOH A2412 23.343 33.925 9.878 1.00 0.00 O +HETATM 7921 H1 HOH A2412 22.626 33.689 9.289 1.00 0.00 H +HETATM 7922 H2 HOH A2412 24.061 34.169 9.295 1.00 0.00 H +HETATM 7923 O HOH A2413 25.427 34.568 8.255 1.00 0.00 O +HETATM 7924 H1 HOH A2413 24.991 34.632 7.405 1.00 0.00 H +HETATM 7925 H2 HOH A2413 26.248 34.113 8.069 1.00 0.00 H +HETATM 7926 O HOH A2414 26.987 19.700 10.216 1.00 0.00 O +HETATM 7927 H1 HOH A2414 26.177 19.884 10.692 1.00 0.00 H +HETATM 7928 H2 HOH A2414 26.722 19.107 9.512 1.00 0.00 H +HETATM 7929 O HOH A2415 30.528 19.402 9.126 1.00 0.00 O +HETATM 7930 H1 HOH A2415 30.906 19.422 8.246 1.00 0.00 H +HETATM 7931 H2 HOH A2415 31.000 20.083 9.605 1.00 0.00 H +HETATM 7932 O HOH A2416 31.535 19.086 6.504 1.00 0.00 O +HETATM 7933 H1 HOH A2416 31.423 18.138 6.428 1.00 0.00 H +HETATM 7934 H2 HOH A2416 32.482 19.212 6.562 1.00 0.00 H +HETATM 7935 O HOH A2417 17.638 31.766 4.923 1.00 0.00 O +HETATM 7936 H1 HOH A2417 17.506 30.897 5.301 1.00 0.00 H +HETATM 7937 H2 HOH A2417 16.781 32.006 4.571 1.00 0.00 H +HETATM 7938 O HOH A2418 24.671 22.097 5.505 1.00 0.00 O +HETATM 7939 H1 HOH A2418 23.847 22.336 5.081 1.00 0.00 H +HETATM 7940 H2 HOH A2418 24.599 21.155 5.655 1.00 0.00 H +HETATM 7941 O HOH A2419 29.052 18.311 4.591 1.00 0.00 O +HETATM 7942 H1 HOH A2419 29.821 18.469 5.137 1.00 0.00 H +HETATM 7943 H2 HOH A2419 28.799 19.179 4.275 1.00 0.00 H +HETATM 7944 O HOH A2420 21.730 20.053 5.234 1.00 0.00 O +HETATM 7945 H1 HOH A2420 21.006 20.189 5.846 1.00 0.00 H +HETATM 7946 H2 HOH A2420 21.829 20.895 4.790 1.00 0.00 H +HETATM 7947 O HOH A2421 22.870 34.635 17.053 1.00 0.00 O +HETATM 7948 H1 HOH A2421 22.406 34.381 17.851 1.00 0.00 H +HETATM 7949 H2 HOH A2421 23.662 34.096 17.055 1.00 0.00 H +HETATM 7950 O HOH A2422 31.988 32.399 3.744 1.00 0.00 O +HETATM 7951 H1 HOH A2422 32.129 31.495 3.463 1.00 0.00 H +HETATM 7952 H2 HOH A2422 31.373 32.330 4.474 1.00 0.00 H +HETATM 7953 O HOH A2423 28.573 17.827 18.013 1.00 0.00 O +HETATM 7954 H1 HOH A2423 28.547 17.031 18.544 1.00 0.00 H +HETATM 7955 H2 HOH A2423 29.478 18.130 18.080 1.00 0.00 H +HETATM 7956 O HOH A2424 27.347 7.970 61.088 1.00 0.00 O +HETATM 7957 H1 HOH A2424 27.015 7.072 61.084 1.00 0.00 H +HETATM 7958 H2 HOH A2424 27.110 8.316 60.228 1.00 0.00 H +HETATM 7959 O HOH A2425 27.366 10.315 62.466 1.00 0.00 O +HETATM 7960 H1 HOH A2425 27.311 10.033 63.379 1.00 0.00 H +HETATM 7961 H2 HOH A2425 27.320 9.503 61.961 1.00 0.00 H +HETATM 7962 O HOH A2426 20.054 11.661 63.024 1.00 0.00 O +HETATM 7963 H1 HOH A2426 19.544 10.896 63.290 1.00 0.00 H +HETATM 7964 H2 HOH A2426 20.658 11.812 63.751 1.00 0.00 H +HETATM 7965 O HOH A2427 29.425 14.569 61.114 1.00 0.00 O +HETATM 7966 H1 HOH A2427 29.111 13.676 60.968 1.00 0.00 H +HETATM 7967 H2 HOH A2427 30.378 14.484 61.152 1.00 0.00 H +HETATM 7968 O HOH A2428 19.411 14.336 63.034 1.00 0.00 O +HETATM 7969 H1 HOH A2428 19.674 13.426 62.898 1.00 0.00 H +HETATM 7970 H2 HOH A2428 20.236 14.815 63.113 1.00 0.00 H +HETATM 7971 O HOH A2429 18.074 5.384 57.208 1.00 0.00 O +HETATM 7972 H1 HOH A2429 17.219 5.809 57.142 1.00 0.00 H +HETATM 7973 H2 HOH A2429 18.279 5.118 56.312 1.00 0.00 H +HETATM 7974 O HOH A2430 17.136 7.691 62.531 1.00 0.00 O +HETATM 7975 H1 HOH A2430 17.702 6.920 62.575 1.00 0.00 H +HETATM 7976 H2 HOH A2430 17.446 8.172 61.764 1.00 0.00 H +HETATM 7977 O HOH A2431 25.050 16.257 62.825 1.00 0.00 O +HETATM 7978 H1 HOH A2431 24.541 16.210 62.015 1.00 0.00 H +HETATM 7979 H2 HOH A2431 25.748 16.884 62.633 1.00 0.00 H +HETATM 7980 O HOH A2432 26.018 12.723 62.297 1.00 0.00 O +HETATM 7981 H1 HOH A2432 26.333 11.819 62.304 1.00 0.00 H +HETATM 7982 H2 HOH A2432 26.618 13.190 62.879 1.00 0.00 H +HETATM 7983 O HOH A2433 26.856 5.486 63.172 1.00 0.00 O +HETATM 7984 H1 HOH A2433 27.701 5.880 63.386 1.00 0.00 H +HETATM 7985 H2 HOH A2433 26.925 5.259 62.245 1.00 0.00 H +HETATM 7986 O HOH A2434 20.669 4.186 57.522 1.00 0.00 O +HETATM 7987 H1 HOH A2434 20.712 4.128 58.477 1.00 0.00 H +HETATM 7988 H2 HOH A2434 19.823 4.598 57.345 1.00 0.00 H +HETATM 7989 O HOH A2435 19.099 5.757 62.800 1.00 0.00 O +HETATM 7990 H1 HOH A2435 19.760 6.425 62.982 1.00 0.00 H +HETATM 7991 H2 HOH A2435 18.916 5.363 63.653 1.00 0.00 H +HETATM 7992 O HOH A2436 23.341 8.397 63.226 1.00 0.00 O +HETATM 7993 H1 HOH A2436 23.806 8.643 64.025 1.00 0.00 H +HETATM 7994 H2 HOH A2436 23.672 7.524 63.014 1.00 0.00 H +HETATM 7995 O HOH A2437 30.448 4.897 66.869 1.00 0.00 O +HETATM 7996 H1 HOH A2437 30.421 5.809 66.580 1.00 0.00 H +HETATM 7997 H2 HOH A2437 31.223 4.845 67.428 1.00 0.00 H +HETATM 7998 O HOH A2438 27.124 11.694 58.435 1.00 0.00 O +HETATM 7999 H1 HOH A2438 26.850 11.686 57.518 1.00 0.00 H +HETATM 8000 H2 HOH A2438 26.594 12.381 58.838 1.00 0.00 H +HETATM 8001 O HOH A2439 21.855 12.629 64.840 1.00 0.00 O +HETATM 8002 H1 HOH A2439 22.448 12.694 65.588 1.00 0.00 H +HETATM 8003 H2 HOH A2439 22.376 12.925 64.094 1.00 0.00 H +HETATM 8004 O HOH A2440 29.311 6.492 63.858 1.00 0.00 O +HETATM 8005 H1 HOH A2440 29.673 6.846 64.670 1.00 0.00 H +HETATM 8006 H2 HOH A2440 30.031 6.548 63.230 1.00 0.00 H +HETATM 8007 O HOH A2441 18.914 5.213 65.531 1.00 0.00 O +HETATM 8008 H1 HOH A2441 19.617 5.789 65.832 1.00 0.00 H +HETATM 8009 H2 HOH A2441 18.984 4.439 66.089 1.00 0.00 H +HETATM 8010 O HOH A2442 21.851 11.316 67.824 1.00 0.00 O +HETATM 8011 H1 HOH A2442 22.520 11.979 67.653 1.00 0.00 H +HETATM 8012 H2 HOH A2442 21.024 11.753 67.620 1.00 0.00 H +HETATM 8013 O HOH A2443 17.653 11.039 55.299 1.00 0.00 O +HETATM 8014 H1 HOH A2443 17.426 11.585 54.546 1.00 0.00 H +HETATM 8015 H2 HOH A2443 17.942 11.662 55.967 1.00 0.00 H +HETATM 8016 O HOH A2444 32.221 13.277 66.988 1.00 0.00 O +HETATM 8017 H1 HOH A2444 31.850 14.159 67.028 1.00 0.00 H +HETATM 8018 H2 HOH A2444 31.481 12.717 66.754 1.00 0.00 H +HETATM 8019 O HOH A2445 29.544 3.722 63.456 1.00 0.00 O +HETATM 8020 H1 HOH A2445 29.465 4.655 63.655 1.00 0.00 H +HETATM 8021 H2 HOH A2445 29.159 3.281 64.214 1.00 0.00 H +HETATM 8022 O HOH A2446 28.871 16.237 63.260 1.00 0.00 O +HETATM 8023 H1 HOH A2446 29.161 15.687 62.533 1.00 0.00 H +HETATM 8024 H2 HOH A2446 28.167 16.771 62.891 1.00 0.00 H +HETATM 8025 O HOH A2447 30.744 11.925 58.548 1.00 0.00 O +HETATM 8026 H1 HOH A2447 31.008 11.005 58.534 1.00 0.00 H +HETATM 8027 H2 HOH A2447 30.139 11.989 59.287 1.00 0.00 H +HETATM 8028 O HOH A2448 30.552 12.652 63.277 1.00 0.00 O +HETATM 8029 H1 HOH A2448 30.790 11.802 62.905 1.00 0.00 H +HETATM 8030 H2 HOH A2448 31.089 13.282 62.796 1.00 0.00 H +HETATM 8031 O HOH A2449 26.724 8.949 58.684 1.00 0.00 O +HETATM 8032 H1 HOH A2449 25.782 9.088 58.586 1.00 0.00 H +HETATM 8033 H2 HOH A2449 27.112 9.808 58.514 1.00 0.00 H +HETATM 8034 O HOH A2450 27.357 4.596 54.814 1.00 0.00 O +HETATM 8035 H1 HOH A2450 27.936 4.835 55.537 1.00 0.00 H +HETATM 8036 H2 HOH A2450 27.675 5.111 54.072 1.00 0.00 H +HETATM 8037 O HOH A2451 31.995 9.516 64.861 1.00 0.00 O +HETATM 8038 H1 HOH A2451 32.929 9.720 64.893 1.00 0.00 H +HETATM 8039 H2 HOH A2451 31.743 9.683 63.953 1.00 0.00 H +HETATM 8040 O HOH A2452 30.956 9.206 58.571 1.00 0.00 O +HETATM 8041 H1 HOH A2452 30.225 9.205 57.953 1.00 0.00 H +HETATM 8042 H2 HOH A2452 30.570 8.922 59.400 1.00 0.00 H +HETATM 8043 O HOH A2453 29.334 9.015 68.049 1.00 0.00 O +HETATM 8044 H1 HOH A2453 28.747 9.690 67.707 1.00 0.00 H +HETATM 8045 H2 HOH A2453 29.363 9.178 68.992 1.00 0.00 H +HETATM 8046 O HOH A2454 22.554 9.211 60.754 1.00 0.00 O +HETATM 8047 H1 HOH A2454 22.047 8.440 60.499 1.00 0.00 H +HETATM 8048 H2 HOH A2454 22.859 9.015 61.639 1.00 0.00 H +HETATM 8049 O HOH A2455 23.342 13.341 62.676 1.00 0.00 O +HETATM 8050 H1 HOH A2455 22.920 12.894 61.943 1.00 0.00 H +HETATM 8051 H2 HOH A2455 24.275 13.158 62.563 1.00 0.00 H +HETATM 8052 O HOH A2456 20.768 7.687 63.807 1.00 0.00 O +HETATM 8053 H1 HOH A2456 21.623 8.008 63.520 1.00 0.00 H +HETATM 8054 H2 HOH A2456 20.928 7.331 64.682 1.00 0.00 H +HETATM 8055 O HOH A2457 31.045 15.798 66.895 1.00 0.00 O +HETATM 8056 H1 HOH A2457 31.585 16.581 66.789 1.00 0.00 H +HETATM 8057 H2 HOH A2457 30.154 16.093 66.707 1.00 0.00 H +HETATM 8058 O HOH A2458 29.184 9.683 56.507 1.00 0.00 O +HETATM 8059 H1 HOH A2458 29.764 9.097 56.021 1.00 0.00 H +HETATM 8060 H2 HOH A2458 29.341 10.546 56.124 1.00 0.00 H +HETATM 8061 O HOH A2459 25.662 13.589 59.731 1.00 0.00 O +HETATM 8062 H1 HOH A2459 25.812 14.530 59.650 1.00 0.00 H +HETATM 8063 H2 HOH A2459 25.752 13.411 60.667 1.00 0.00 H +HETATM 8064 O HOH A2460 19.041 7.631 58.511 1.00 0.00 O +HETATM 8065 H1 HOH A2460 19.073 8.160 57.714 1.00 0.00 H +HETATM 8066 H2 HOH A2460 18.679 6.792 58.228 1.00 0.00 H +HETATM 8067 O HOH A2461 17.066 11.520 64.693 1.00 0.00 O +HETATM 8068 H1 HOH A2461 16.685 11.433 63.818 1.00 0.00 H +HETATM 8069 H2 HOH A2461 17.737 10.839 64.731 1.00 0.00 H +HETATM 8070 O HOH A2462 18.697 11.633 59.561 1.00 0.00 O +HETATM 8071 H1 HOH A2462 18.085 12.224 59.997 1.00 0.00 H +HETATM 8072 H2 HOH A2462 18.757 11.966 58.666 1.00 0.00 H +HETATM 8073 O HOH A2463 29.388 17.592 57.276 1.00 0.00 O +HETATM 8074 H1 HOH A2463 29.197 17.553 58.213 1.00 0.00 H +HETATM 8075 H2 HOH A2463 29.270 16.693 56.969 1.00 0.00 H +HETATM 8076 O HOH A2464 21.969 15.578 58.753 1.00 0.00 O +HETATM 8077 H1 HOH A2464 21.593 14.713 58.591 1.00 0.00 H +HETATM 8078 H2 HOH A2464 21.236 16.183 58.642 1.00 0.00 H +HETATM 8079 O HOH A2465 28.715 14.985 57.062 1.00 0.00 O +HETATM 8080 H1 HOH A2465 27.782 14.963 56.849 1.00 0.00 H +HETATM 8081 H2 HOH A2465 29.043 14.128 56.790 1.00 0.00 H +HETATM 8082 O HOH A2466 28.869 16.939 59.872 1.00 0.00 O +HETATM 8083 H1 HOH A2466 28.886 16.011 60.106 1.00 0.00 H +HETATM 8084 H2 HOH A2466 29.696 17.285 60.206 1.00 0.00 H +HETATM 8085 O HOH A2467 17.695 14.098 65.149 1.00 0.00 O +HETATM 8086 H1 HOH A2467 18.281 14.205 64.400 1.00 0.00 H +HETATM 8087 H2 HOH A2467 17.376 13.198 65.077 1.00 0.00 H +HETATM 8088 O HOH A2468 21.272 6.906 59.928 1.00 0.00 O +HETATM 8089 H1 HOH A2468 20.835 6.091 60.175 1.00 0.00 H +HETATM 8090 H2 HOH A2468 20.640 7.355 59.366 1.00 0.00 H +HETATM 8091 O HOH A2469 27.012 6.287 57.943 1.00 0.00 O +HETATM 8092 H1 HOH A2469 26.963 7.238 58.034 1.00 0.00 H +HETATM 8093 H2 HOH A2469 27.801 6.136 57.423 1.00 0.00 H +HETATM 8094 O HOH A2470 26.416 5.448 60.480 1.00 0.00 O +HETATM 8095 H1 HOH A2470 25.469 5.407 60.347 1.00 0.00 H +HETATM 8096 H2 HOH A2470 26.778 5.531 59.598 1.00 0.00 H +HETATM 8097 O HOH A2471 15.870 4.839 53.945 1.00 0.00 O +HETATM 8098 H1 HOH A2471 15.882 5.451 54.681 1.00 0.00 H +HETATM 8099 H2 HOH A2471 14.969 4.870 53.623 1.00 0.00 H +HETATM 8100 O HOH A2472 27.070 8.958 64.884 1.00 0.00 O +HETATM 8101 H1 HOH A2472 26.189 8.745 65.191 1.00 0.00 H +HETATM 8102 H2 HOH A2472 27.499 8.109 64.779 1.00 0.00 H +HETATM 8103 O HOH A2473 24.157 5.874 62.748 1.00 0.00 O +HETATM 8104 H1 HOH A2473 23.962 5.652 61.837 1.00 0.00 H +HETATM 8105 H2 HOH A2473 25.091 5.685 62.845 1.00 0.00 H +HETATM 8106 O HOH A2474 19.588 4.758 60.277 1.00 0.00 O +HETATM 8107 H1 HOH A2474 19.401 4.967 61.192 1.00 0.00 H +HETATM 8108 H2 HOH A2474 18.729 4.733 59.856 1.00 0.00 H +HETATM 8109 O HOH A2475 24.542 5.228 57.450 1.00 0.00 O +HETATM 8110 H1 HOH A2475 25.464 5.455 57.571 1.00 0.00 H +HETATM 8111 H2 HOH A2475 24.244 5.805 56.747 1.00 0.00 H +HETATM 8112 O HOH A2476 23.768 6.593 55.230 1.00 0.00 O +HETATM 8113 H1 HOH A2476 23.289 5.903 54.771 1.00 0.00 H +HETATM 8114 H2 HOH A2476 24.564 6.717 54.713 1.00 0.00 H +HETATM 8115 O HOH A2477 24.548 8.219 65.738 1.00 0.00 O +HETATM 8116 H1 HOH A2477 24.358 7.281 65.720 1.00 0.00 H +HETATM 8117 H2 HOH A2477 23.959 8.570 66.406 1.00 0.00 H +HETATM 8118 O HOH A2478 21.254 6.625 66.265 1.00 0.00 O +HETATM 8119 H1 HOH A2478 21.549 7.347 66.820 1.00 0.00 H +HETATM 8120 H2 HOH A2478 22.050 6.129 66.074 1.00 0.00 H +HETATM 8121 O HOH A2479 20.959 10.532 57.230 1.00 0.00 O +HETATM 8122 H1 HOH A2479 20.183 10.041 56.961 1.00 0.00 H +HETATM 8123 H2 HOH A2479 21.693 10.041 56.861 1.00 0.00 H +HETATM 8124 O HOH A2480 31.549 10.321 62.283 1.00 0.00 O +HETATM 8125 H1 HOH A2480 32.402 10.373 61.852 1.00 0.00 H +HETATM 8126 H2 HOH A2480 31.039 9.725 61.734 1.00 0.00 H +HETATM 8127 O HOH A2481 29.327 5.879 56.598 1.00 0.00 O +HETATM 8128 H1 HOH A2481 29.844 6.540 56.137 1.00 0.00 H +HETATM 8129 H2 HOH A2481 29.910 5.554 57.284 1.00 0.00 H +HETATM 8130 O HOH A2482 21.798 11.851 60.897 1.00 0.00 O +HETATM 8131 H1 HOH A2482 22.054 10.940 60.754 1.00 0.00 H +HETATM 8132 H2 HOH A2482 21.049 11.798 61.491 1.00 0.00 H +HETATM 8133 O HOH A2483 25.578 11.518 56.050 1.00 0.00 O +HETATM 8134 H1 HOH A2483 25.077 11.662 55.247 1.00 0.00 H +HETATM 8135 H2 HOH A2483 24.974 11.755 56.755 1.00 0.00 H +HETATM 8136 O HOH A2484 30.841 7.862 55.348 1.00 0.00 O +HETATM 8137 H1 HOH A2484 30.602 7.875 54.421 1.00 0.00 H +HETATM 8138 H2 HOH A2484 31.782 8.036 55.355 1.00 0.00 H +HETATM 8139 O HOH A2485 32.711 13.751 58.649 1.00 0.00 O +HETATM 8140 H1 HOH A2485 32.024 13.093 58.546 1.00 0.00 H +HETATM 8141 H2 HOH A2485 32.670 14.268 57.844 1.00 0.00 H +HETATM 8142 O HOH A2486 28.804 11.920 60.574 1.00 0.00 O +HETATM 8143 H1 HOH A2486 28.190 11.769 59.854 1.00 0.00 H +HETATM 8144 H2 HOH A2486 28.471 11.380 61.290 1.00 0.00 H +HETATM 8145 O HOH A2487 23.956 12.303 58.064 1.00 0.00 O +HETATM 8146 H1 HOH A2487 24.447 12.855 58.673 1.00 0.00 H +HETATM 8147 H2 HOH A2487 23.054 12.618 58.129 1.00 0.00 H +HETATM 8148 O HOH A2488 16.719 8.386 53.806 1.00 0.00 O +HETATM 8149 H1 HOH A2488 17.583 8.563 53.434 1.00 0.00 H +HETATM 8150 H2 HOH A2488 16.150 9.051 53.419 1.00 0.00 H +HETATM 8151 O HOH A2489 24.114 9.630 58.560 1.00 0.00 O +HETATM 8152 H1 HOH A2489 24.018 10.574 58.430 1.00 0.00 H +HETATM 8153 H2 HOH A2489 23.574 9.438 59.327 1.00 0.00 H +HETATM 8154 O HOH A2490 26.242 13.018 65.897 1.00 0.00 O +HETATM 8155 H1 HOH A2490 26.859 13.259 65.207 1.00 0.00 H +HETATM 8156 H2 HOH A2490 26.678 12.310 66.372 1.00 0.00 H +HETATM 8157 O HOH A2491 28.020 13.666 63.935 1.00 0.00 O +HETATM 8158 H1 HOH A2491 28.843 13.222 63.730 1.00 0.00 H +HETATM 8159 H2 HOH A2491 28.234 14.598 63.889 1.00 0.00 H +HETATM 8160 O HOH A2492 31.265 14.082 54.594 1.00 0.00 O +HETATM 8161 H1 HOH A2492 30.830 14.863 54.252 1.00 0.00 H +HETATM 8162 H2 HOH A2492 31.477 13.566 53.817 1.00 0.00 H +HETATM 8163 O HOH A2493 19.872 17.014 54.438 1.00 0.00 O +HETATM 8164 H1 HOH A2493 19.329 17.749 54.155 1.00 0.00 H +HETATM 8165 H2 HOH A2493 20.620 17.422 54.875 1.00 0.00 H +HETATM 8166 O HOH A2494 29.658 12.505 56.086 1.00 0.00 O +HETATM 8167 H1 HOH A2494 30.074 12.310 56.925 1.00 0.00 H +HETATM 8168 H2 HOH A2494 30.333 12.960 55.583 1.00 0.00 H +HETATM 8169 O HOH A2495 23.600 14.750 55.105 1.00 0.00 O +HETATM 8170 H1 HOH A2495 23.607 15.623 54.711 1.00 0.00 H +HETATM 8171 H2 HOH A2495 22.704 14.639 55.423 1.00 0.00 H +HETATM 8172 O HOH A2496 19.085 8.871 56.124 1.00 0.00 O +HETATM 8173 H1 HOH A2496 18.528 9.529 55.708 1.00 0.00 H +HETATM 8174 H2 HOH A2496 19.362 8.303 55.405 1.00 0.00 H +HETATM 8175 O HOH A2497 26.056 4.311 65.499 1.00 0.00 O +HETATM 8176 H1 HOH A2497 26.824 3.823 65.797 1.00 0.00 H +HETATM 8177 H2 HOH A2497 26.323 4.689 64.661 1.00 0.00 H +HETATM 8178 O HOH A2498 33.633 2.057 55.323 1.00 0.00 O +HETATM 8179 H1 HOH A2498 33.789 1.113 55.345 1.00 0.00 H +HETATM 8180 H2 HOH A2498 32.808 2.152 54.847 1.00 0.00 H +HETATM 8181 O HOH A2499 26.057 14.938 56.344 1.00 0.00 O +HETATM 8182 H1 HOH A2499 26.475 14.432 55.647 1.00 0.00 H +HETATM 8183 H2 HOH A2499 25.130 14.949 56.109 1.00 0.00 H +HETATM 8184 O HOH A2500 23.716 5.644 60.017 1.00 0.00 O +HETATM 8185 H1 HOH A2500 22.891 6.127 59.975 1.00 0.00 H +HETATM 8186 H2 HOH A2500 23.892 5.391 59.111 1.00 0.00 H +HETATM 8187 O HOH A2501 23.658 5.612 65.430 1.00 0.00 O +HETATM 8188 H1 HOH A2501 24.389 5.049 65.683 1.00 0.00 H +HETATM 8189 H2 HOH A2501 23.657 5.588 64.473 1.00 0.00 H +HETATM 8190 O HOH A2502 23.934 16.392 60.345 1.00 0.00 O +HETATM 8191 H1 HOH A2502 24.722 16.475 59.807 1.00 0.00 H +HETATM 8192 H2 HOH A2502 23.286 15.997 59.762 1.00 0.00 H +HETATM 8193 O HOH A2503 22.815 3.787 55.764 1.00 0.00 O +HETATM 8194 H1 HOH A2503 23.474 4.031 56.414 1.00 0.00 H +HETATM 8195 H2 HOH A2503 21.982 3.847 56.233 1.00 0.00 H +HETATM 8196 O HOH A2504 28.546 3.162 66.028 1.00 0.00 O +HETATM 8197 H1 HOH A2504 28.615 2.439 66.651 1.00 0.00 H +HETATM 8198 H2 HOH A2504 29.187 3.804 66.335 1.00 0.00 H +HETATM 8199 O HOH A2505 30.020 8.459 60.974 1.00 0.00 O +HETATM 8200 H1 HOH A2505 29.092 8.263 61.103 1.00 0.00 H +HETATM 8201 H2 HOH A2505 30.477 7.694 61.324 1.00 0.00 H +HETATM 8202 O HOH A2506 22.105 10.597 54.106 1.00 0.00 O +HETATM 8203 H1 HOH A2506 22.356 9.986 54.799 1.00 0.00 H +HETATM 8204 H2 HOH A2506 21.926 10.040 53.349 1.00 0.00 H +HETATM 8205 O HOH A2507 19.877 7.078 54.151 1.00 0.00 O +HETATM 8206 H1 HOH A2507 19.363 6.311 54.404 1.00 0.00 H +HETATM 8207 H2 HOH A2507 20.695 6.716 53.810 1.00 0.00 H +HETATM 8208 O HOH A2508 32.110 14.031 61.322 1.00 0.00 O +HETATM 8209 H1 HOH A2508 32.987 14.091 61.702 1.00 0.00 H +HETATM 8210 H2 HOH A2508 32.264 13.920 60.383 1.00 0.00 H +HETATM 8211 O HOH A2509 21.826 18.154 60.822 1.00 0.00 O +HETATM 8212 H1 HOH A2509 22.522 17.510 60.687 1.00 0.00 H +HETATM 8213 H2 HOH A2509 21.140 17.898 60.206 1.00 0.00 H +HETATM 8214 O HOH A2510 18.091 12.973 57.159 1.00 0.00 O +HETATM 8215 H1 HOH A2510 17.196 13.122 57.466 1.00 0.00 H +HETATM 8216 H2 HOH A2510 18.416 13.846 56.935 1.00 0.00 H +HETATM 8217 O HOH A2511 23.911 17.104 53.696 1.00 0.00 O +HETATM 8218 H1 HOH A2511 24.169 17.926 53.279 1.00 0.00 H +HETATM 8219 H2 HOH A2511 23.944 16.458 52.990 1.00 0.00 H +HETATM 8220 O HOH A2512 32.980 15.217 56.386 1.00 0.00 O +HETATM 8221 H1 HOH A2512 32.424 14.757 55.758 1.00 0.00 H +HETATM 8222 H2 HOH A2512 33.392 15.914 55.875 1.00 0.00 H +HETATM 8223 O HOH A2513 24.183 12.323 53.886 1.00 0.00 O +HETATM 8224 H1 HOH A2513 23.366 11.826 53.919 1.00 0.00 H +HETATM 8225 H2 HOH A2513 23.942 13.201 54.182 1.00 0.00 H +HETATM 8226 O HOH A2514 26.706 9.027 55.582 1.00 0.00 O +HETATM 8227 H1 HOH A2514 26.228 9.832 55.781 1.00 0.00 H +HETATM 8228 H2 HOH A2514 27.561 9.148 55.997 1.00 0.00 H +HETATM 8229 O HOH A2515 22.969 9.012 56.137 1.00 0.00 O +HETATM 8230 H1 HOH A2515 23.466 9.116 56.948 1.00 0.00 H +HETATM 8231 H2 HOH A2515 23.196 8.135 55.828 1.00 0.00 H +HETATM 8232 O HOH A2516 25.943 7.260 53.759 1.00 0.00 O +HETATM 8233 H1 HOH A2516 26.737 6.875 53.388 1.00 0.00 H +HETATM 8234 H2 HOH A2516 26.261 7.887 54.408 1.00 0.00 H +HETATM 8235 O HOH A2517 22.535 8.716 67.631 1.00 0.00 O +HETATM 8236 H1 HOH A2517 22.234 9.624 67.602 1.00 0.00 H +HETATM 8237 H2 HOH A2517 22.710 8.552 68.558 1.00 0.00 H +HETATM 8238 O HOH A2518 27.867 10.904 66.649 1.00 0.00 O +HETATM 8239 H1 HOH A2518 27.603 10.257 65.995 1.00 0.00 H +HETATM 8240 H2 HOH A2518 28.725 11.208 66.353 1.00 0.00 H +HETATM 8241 O HOH A2519 22.043 5.949 52.819 1.00 0.00 O +HETATM 8242 H1 HOH A2519 21.931 5.571 51.947 1.00 0.00 H +HETATM 8243 H2 HOH A2519 22.749 6.587 52.715 1.00 0.00 H +HETATM 8244 O HOH A2520 20.580 3.562 53.172 1.00 0.00 O +HETATM 8245 H1 HOH A2520 21.162 4.320 53.222 1.00 0.00 H +HETATM 8246 H2 HOH A2520 21.076 2.851 53.578 1.00 0.00 H +HETATM 8247 O HOH A2521 26.216 16.182 58.837 1.00 0.00 O +HETATM 8248 H1 HOH A2521 27.115 16.504 58.906 1.00 0.00 H +HETATM 8249 H2 HOH A2521 26.147 15.853 57.941 1.00 0.00 H +HETATM 8250 O HOH A2522 20.854 12.912 53.523 1.00 0.00 O +HETATM 8251 H1 HOH A2522 20.815 13.401 54.345 1.00 0.00 H +HETATM 8252 H2 HOH A2522 21.184 12.049 53.773 1.00 0.00 H +HETATM 8253 O HOH A2523 16.655 13.188 60.531 1.00 0.00 O +HETATM 8254 H1 HOH A2523 16.242 13.369 59.686 1.00 0.00 H +HETATM 8255 H2 HOH A2523 16.813 14.052 60.910 1.00 0.00 H +HETATM 8256 O HOH A2524 21.287 12.898 58.410 1.00 0.00 O +HETATM 8257 H1 HOH A2524 21.320 12.678 59.341 1.00 0.00 H +HETATM 8258 H2 HOH A2524 21.053 12.077 57.979 1.00 0.00 H +HETATM 8259 O HOH A2525 17.416 15.667 61.796 1.00 0.00 O +HETATM 8260 H1 HOH A2525 18.119 15.139 62.174 1.00 0.00 H +HETATM 8261 H2 HOH A2525 17.599 16.558 62.093 1.00 0.00 H +HETATM 8262 O HOH A2526 34.361 12.026 53.378 1.00 0.00 O +HETATM 8263 H1 HOH A2526 33.954 11.677 52.585 1.00 0.00 H +HETATM 8264 H2 HOH A2526 34.449 12.964 53.208 1.00 0.00 H +HETATM 8265 O HOH A2527 33.508 8.469 55.035 1.00 0.00 O +HETATM 8266 H1 HOH A2527 34.202 7.827 55.191 1.00 0.00 H +HETATM 8267 H2 HOH A2527 33.891 9.304 55.304 1.00 0.00 H +HETATM 8268 O HOH A2528 18.008 9.209 60.495 1.00 0.00 O +HETATM 8269 H1 HOH A2528 18.355 10.052 60.202 1.00 0.00 H +HETATM 8270 H2 HOH A2528 18.303 8.584 59.833 1.00 0.00 H +HETATM 8271 O HOH A2529 34.205 10.478 61.397 1.00 0.00 O +HETATM 8272 H1 HOH A2529 34.782 11.124 60.989 1.00 0.00 H +HETATM 8273 H2 HOH A2529 34.446 9.648 60.986 1.00 0.00 H +HETATM 8274 O HOH A2530 30.355 11.547 65.772 1.00 0.00 O +HETATM 8275 H1 HOH A2530 30.406 12.041 64.953 1.00 0.00 H +HETATM 8276 H2 HOH A2530 30.915 10.785 65.628 1.00 0.00 H +HETATM 8277 O HOH A2531 33.444 7.610 52.335 1.00 0.00 O +HETATM 8278 H1 HOH A2531 32.723 7.856 51.756 1.00 0.00 H +HETATM 8279 H2 HOH A2531 33.221 8.006 53.177 1.00 0.00 H +HETATM 8280 O HOH A2532 32.859 7.210 58.602 1.00 0.00 O +HETATM 8281 H1 HOH A2532 32.224 6.495 58.644 1.00 0.00 H +HETATM 8282 H2 HOH A2532 32.328 7.994 58.466 1.00 0.00 H +HETATM 8283 O HOH A2533 18.712 9.442 64.009 1.00 0.00 O +HETATM 8284 H1 HOH A2533 19.477 8.866 64.017 1.00 0.00 H +HETATM 8285 H2 HOH A2533 18.011 8.903 63.643 1.00 0.00 H +HETATM 8286 O HOH A2534 15.935 6.797 55.898 1.00 0.00 O +HETATM 8287 H1 HOH A2534 15.474 7.363 56.518 1.00 0.00 H +HETATM 8288 H2 HOH A2534 16.248 7.393 55.218 1.00 0.00 H +HETATM 8289 O HOH A2535 31.355 6.382 62.058 1.00 0.00 O +HETATM 8290 H1 HOH A2535 31.346 5.503 61.680 1.00 0.00 H +HETATM 8291 H2 HOH A2535 32.284 6.592 62.154 1.00 0.00 H +HETATM 8292 O HOH A2536 30.479 7.550 66.084 1.00 0.00 O +HETATM 8293 H1 HOH A2536 30.074 8.021 66.812 1.00 0.00 H +HETATM 8294 H2 HOH A2536 31.094 8.178 65.704 1.00 0.00 H +HETATM 8295 O HOH A2537 18.549 4.735 54.630 1.00 0.00 O +HETATM 8296 H1 HOH A2537 19.112 4.145 54.127 1.00 0.00 H +HETATM 8297 H2 HOH A2537 17.674 4.596 54.268 1.00 0.00 H +HETATM 8298 O HOH A2538 31.069 5.082 58.619 1.00 0.00 O +HETATM 8299 H1 HOH A2538 30.873 4.690 59.470 1.00 0.00 H +HETATM 8300 H2 HOH A2538 31.710 4.491 58.225 1.00 0.00 H +HETATM 8301 O HOH A2539 30.950 3.808 61.122 1.00 0.00 O +HETATM 8302 H1 HOH A2539 30.382 3.701 61.885 1.00 0.00 H +HETATM 8303 H2 HOH A2539 31.404 2.969 61.042 1.00 0.00 H +HETATM 8304 O HOH A2540 33.090 3.590 57.613 1.00 0.00 O +HETATM 8305 H1 HOH A2540 33.319 2.992 56.901 1.00 0.00 H +HETATM 8306 H2 HOH A2540 33.862 4.148 57.714 1.00 0.00 H +HETATM 8307 O HOH A2541 31.437 17.170 60.782 1.00 0.00 O +HETATM 8308 H1 HOH A2541 31.985 16.947 60.030 1.00 0.00 H +HETATM 8309 H2 HOH A2541 31.929 16.853 61.539 1.00 0.00 H +HETATM 8310 O HOH A2542 23.647 13.203 66.857 1.00 0.00 O +HETATM 8311 H1 HOH A2542 23.628 14.151 66.727 1.00 0.00 H +HETATM 8312 H2 HOH A2542 24.542 12.948 66.633 1.00 0.00 H +HETATM 8313 O HOH A2543 34.923 17.167 66.122 1.00 0.00 O +HETATM 8314 H1 HOH A2543 34.061 17.496 66.376 1.00 0.00 H +HETATM 8315 H2 HOH A2543 34.748 16.308 65.738 1.00 0.00 H +HETATM 8316 O HOH A2544 30.867 18.172 63.759 1.00 0.00 O +HETATM 8317 H1 HOH A2544 30.188 17.510 63.626 1.00 0.00 H +HETATM 8318 H2 HOH A2544 31.668 17.762 63.431 1.00 0.00 H +HETATM 8319 O HOH A2545 19.813 12.847 66.701 1.00 0.00 O +HETATM 8320 H1 HOH A2545 19.059 13.353 66.397 1.00 0.00 H +HETATM 8321 H2 HOH A2545 20.422 12.858 65.963 1.00 0.00 H +HETATM 8322 O HOH A2546 21.800 15.642 63.243 1.00 0.00 O +HETATM 8323 H1 HOH A2546 22.487 14.999 63.067 1.00 0.00 H +HETATM 8324 H2 HOH A2546 22.272 16.459 63.404 1.00 0.00 H +HETATM 8325 O HOH A2547 24.739 15.395 65.378 1.00 0.00 O +HETATM 8326 H1 HOH A2547 24.782 15.603 64.445 1.00 0.00 H +HETATM 8327 H2 HOH A2547 25.298 14.624 65.477 1.00 0.00 H +HETATM 8328 O HOH A2548 17.469 16.393 59.099 1.00 0.00 O +HETATM 8329 H1 HOH A2548 17.410 16.128 60.017 1.00 0.00 H +HETATM 8330 H2 HOH A2548 16.568 16.600 58.852 1.00 0.00 H +HETATM 8331 O HOH A2549 18.810 15.598 56.773 1.00 0.00 O +HETATM 8332 H1 HOH A2549 18.917 16.355 56.198 1.00 0.00 H +HETATM 8333 H2 HOH A2549 18.354 15.943 57.541 1.00 0.00 H +HETATM 8334 O HOH A2550 33.027 16.924 58.583 1.00 0.00 O +HETATM 8335 H1 HOH A2550 33.078 16.227 57.929 1.00 0.00 H +HETATM 8336 H2 HOH A2550 32.748 17.695 58.091 1.00 0.00 H +HETATM 8337 O HOH A2551 22.116 18.272 55.396 1.00 0.00 O +HETATM 8338 H1 HOH A2551 22.814 17.871 54.879 1.00 0.00 H +HETATM 8339 H2 HOH A2551 22.575 18.777 56.068 1.00 0.00 H +HETATM 8340 O HOH A2552 21.042 14.191 55.958 1.00 0.00 O +HETATM 8341 H1 HOH A2552 20.295 14.764 56.129 1.00 0.00 H +HETATM 8342 H2 HOH A2552 21.123 13.659 56.750 1.00 0.00 H +HETATM 8343 O HOH A2553 27.702 8.183 43.957 1.00 0.00 O +HETATM 8344 H1 HOH A2553 28.466 8.729 43.773 1.00 0.00 H +HETATM 8345 H2 HOH A2553 27.305 8.029 43.099 1.00 0.00 H +HETATM 8346 O HOH A2554 26.676 9.569 46.029 1.00 0.00 O +HETATM 8347 H1 HOH A2554 26.097 8.924 46.436 1.00 0.00 H +HETATM 8348 H2 HOH A2554 27.061 9.109 45.284 1.00 0.00 H +HETATM 8349 O HOH A2555 20.352 11.500 45.468 1.00 0.00 O +HETATM 8350 H1 HOH A2555 19.967 10.637 45.617 1.00 0.00 H +HETATM 8351 H2 HOH A2555 19.862 12.084 46.048 1.00 0.00 H +HETATM 8352 O HOH A2556 29.483 13.596 43.965 1.00 0.00 O +HETATM 8353 H1 HOH A2556 29.012 13.312 43.182 1.00 0.00 H +HETATM 8354 H2 HOH A2556 30.011 14.338 43.671 1.00 0.00 H +HETATM 8355 O HOH A2557 19.220 6.002 38.973 1.00 0.00 O +HETATM 8356 H1 HOH A2557 19.350 5.649 39.854 1.00 0.00 H +HETATM 8357 H2 HOH A2557 18.275 5.947 38.830 1.00 0.00 H +HETATM 8358 O HOH A2558 16.420 7.936 44.482 1.00 0.00 O +HETATM 8359 H1 HOH A2558 17.121 7.367 44.799 1.00 0.00 H +HETATM 8360 H2 HOH A2558 16.673 8.151 43.584 1.00 0.00 H +HETATM 8361 O HOH A2559 25.820 11.913 44.944 1.00 0.00 O +HETATM 8362 H1 HOH A2559 26.047 11.096 45.387 1.00 0.00 H +HETATM 8363 H2 HOH A2559 24.872 11.991 45.055 1.00 0.00 H +HETATM 8364 O HOH A2560 26.938 4.715 43.580 1.00 0.00 O +HETATM 8365 H1 HOH A2560 27.113 4.267 44.408 1.00 0.00 H +HETATM 8366 H2 HOH A2560 27.778 4.705 43.121 1.00 0.00 H +HETATM 8367 O HOH A2561 21.680 5.128 38.115 1.00 0.00 O +HETATM 8368 H1 HOH A2561 22.203 5.382 38.875 1.00 0.00 H +HETATM 8369 H2 HOH A2561 20.787 5.390 38.341 1.00 0.00 H +HETATM 8370 O HOH A2562 18.534 6.470 45.538 1.00 0.00 O +HETATM 8371 H1 HOH A2562 19.485 6.362 45.525 1.00 0.00 H +HETATM 8372 H2 HOH A2562 18.262 6.093 46.375 1.00 0.00 H +HETATM 8373 O HOH A2563 23.440 7.296 44.426 1.00 0.00 O +HETATM 8374 H1 HOH A2563 24.071 7.339 45.144 1.00 0.00 H +HETATM 8375 H2 HOH A2563 23.921 6.885 43.708 1.00 0.00 H +HETATM 8376 O HOH A2564 34.523 5.811 46.754 1.00 0.00 O +HETATM 8377 H1 HOH A2564 33.850 6.414 47.068 1.00 0.00 H +HETATM 8378 H2 HOH A2564 35.144 5.744 47.480 1.00 0.00 H +HETATM 8379 O HOH A2565 27.612 10.470 40.367 1.00 0.00 O +HETATM 8380 H1 HOH A2565 27.157 11.009 39.720 1.00 0.00 H +HETATM 8381 H2 HOH A2565 27.577 10.984 41.174 1.00 0.00 H +HETATM 8382 O HOH A2566 23.087 11.931 45.713 1.00 0.00 O +HETATM 8383 H1 HOH A2566 22.929 12.708 46.248 1.00 0.00 H +HETATM 8384 H2 HOH A2566 22.228 11.710 45.352 1.00 0.00 H +HETATM 8385 O HOH A2567 30.277 4.571 46.572 1.00 0.00 O +HETATM 8386 H1 HOH A2567 29.901 5.403 46.285 1.00 0.00 H +HETATM 8387 H2 HOH A2567 31.096 4.498 46.084 1.00 0.00 H +HETATM 8388 O HOH A2568 18.261 5.223 48.192 1.00 0.00 O +HETATM 8389 H1 HOH A2568 18.598 4.465 47.714 1.00 0.00 H +HETATM 8390 H2 HOH A2568 18.484 5.048 49.106 1.00 0.00 H +HETATM 8391 O HOH A2569 22.188 14.026 47.269 1.00 0.00 O +HETATM 8392 H1 HOH A2569 22.893 14.631 47.039 1.00 0.00 H +HETATM 8393 H2 HOH A2569 21.385 14.518 47.099 1.00 0.00 H +HETATM 8394 O HOH A2570 17.463 12.382 37.769 1.00 0.00 O +HETATM 8395 H1 HOH A2570 17.516 12.847 36.934 1.00 0.00 H +HETATM 8396 H2 HOH A2570 17.428 13.075 38.428 1.00 0.00 H +HETATM 8397 O HOH A2571 31.206 14.741 46.690 1.00 0.00 O +HETATM 8398 H1 HOH A2571 30.608 15.425 46.390 1.00 0.00 H +HETATM 8399 H2 HOH A2571 31.848 14.658 45.984 1.00 0.00 H +HETATM 8400 O HOH A2572 32.754 4.309 45.330 1.00 0.00 O +HETATM 8401 H1 HOH A2572 33.175 3.450 45.345 1.00 0.00 H +HETATM 8402 H2 HOH A2572 33.351 4.878 45.816 1.00 0.00 H +HETATM 8403 O HOH A2573 29.986 18.753 44.180 1.00 0.00 O +HETATM 8404 H1 HOH A2573 30.050 19.691 44.001 1.00 0.00 H +HETATM 8405 H2 HOH A2573 29.887 18.351 43.318 1.00 0.00 H +HETATM 8406 O HOH A2574 32.002 11.938 41.846 1.00 0.00 O +HETATM 8407 H1 HOH A2574 31.987 11.873 42.801 1.00 0.00 H +HETATM 8408 H2 HOH A2574 31.405 11.251 41.550 1.00 0.00 H +HETATM 8409 O HOH A2575 29.105 10.922 46.115 1.00 0.00 O +HETATM 8410 H1 HOH A2575 29.328 11.548 46.804 1.00 0.00 H +HETATM 8411 H2 HOH A2575 28.241 10.592 46.362 1.00 0.00 H +HETATM 8412 O HOH A2576 26.849 8.004 41.380 1.00 0.00 O +HETATM 8413 H1 HOH A2576 27.466 7.458 40.893 1.00 0.00 H +HETATM 8414 H2 HOH A2576 26.935 8.872 40.987 1.00 0.00 H +HETATM 8415 O HOH A2577 27.588 5.846 37.589 1.00 0.00 O +HETATM 8416 H1 HOH A2577 26.672 5.979 37.830 1.00 0.00 H +HETATM 8417 H2 HOH A2577 27.665 6.233 36.717 1.00 0.00 H +HETATM 8418 O HOH A2578 32.474 10.061 46.392 1.00 0.00 O +HETATM 8419 H1 HOH A2578 32.100 10.654 45.739 1.00 0.00 H +HETATM 8420 H2 HOH A2578 33.420 10.178 46.306 1.00 0.00 H +HETATM 8421 O HOH A2579 30.318 9.900 41.048 1.00 0.00 O +HETATM 8422 H1 HOH A2579 29.504 10.024 40.559 1.00 0.00 H +HETATM 8423 H2 HOH A2579 30.038 9.808 41.959 1.00 0.00 H +HETATM 8424 O HOH A2580 29.740 7.620 48.175 1.00 0.00 O +HETATM 8425 H1 HOH A2580 29.169 8.282 48.565 1.00 0.00 H +HETATM 8426 H2 HOH A2580 29.243 7.282 47.431 1.00 0.00 H +HETATM 8427 O HOH A2581 22.084 9.230 42.866 1.00 0.00 O +HETATM 8428 H1 HOH A2581 21.583 8.507 42.487 1.00 0.00 H +HETATM 8429 H2 HOH A2581 22.633 8.817 43.533 1.00 0.00 H +HETATM 8430 O HOH A2582 21.206 6.405 45.874 1.00 0.00 O +HETATM 8431 H1 HOH A2582 21.916 6.664 45.287 1.00 0.00 H +HETATM 8432 H2 HOH A2582 21.570 6.511 46.753 1.00 0.00 H +HETATM 8433 O HOH A2583 29.524 16.708 45.999 1.00 0.00 O +HETATM 8434 H1 HOH A2583 29.615 17.381 45.325 1.00 0.00 H +HETATM 8435 H2 HOH A2583 28.606 16.758 46.265 1.00 0.00 H +HETATM 8436 O HOH A2584 21.403 12.253 49.175 1.00 0.00 O +HETATM 8437 H1 HOH A2584 20.991 12.816 49.830 1.00 0.00 H +HETATM 8438 H2 HOH A2584 21.655 12.850 48.471 1.00 0.00 H +HETATM 8439 O HOH A2585 30.337 8.067 38.293 1.00 0.00 O +HETATM 8440 H1 HOH A2585 30.570 7.639 37.470 1.00 0.00 H +HETATM 8441 H2 HOH A2585 30.283 8.997 38.072 1.00 0.00 H +HETATM 8442 O HOH A2586 20.950 9.490 48.558 1.00 0.00 O +HETATM 8443 H1 HOH A2586 20.827 10.415 48.774 1.00 0.00 H +HETATM 8444 H2 HOH A2586 20.070 9.115 48.600 1.00 0.00 H +HETATM 8445 O HOH A2587 23.808 15.339 51.611 1.00 0.00 O +HETATM 8446 H1 HOH A2587 23.912 15.640 50.708 1.00 0.00 H +HETATM 8447 H2 HOH A2587 22.861 15.325 51.751 1.00 0.00 H +HETATM 8448 O HOH A2588 18.994 8.719 40.204 1.00 0.00 O +HETATM 8449 H1 HOH A2588 19.226 9.576 39.847 1.00 0.00 H +HETATM 8450 H2 HOH A2588 19.008 8.132 39.448 1.00 0.00 H +HETATM 8451 O HOH A2589 34.395 14.593 52.508 1.00 0.00 O +HETATM 8452 H1 HOH A2589 33.863 15.377 52.648 1.00 0.00 H +HETATM 8453 H2 HOH A2589 34.483 14.530 51.557 1.00 0.00 H +HETATM 8454 O HOH A2590 16.936 10.970 45.807 1.00 0.00 O +HETATM 8455 H1 HOH A2590 16.700 11.086 44.886 1.00 0.00 H +HETATM 8456 H2 HOH A2590 17.633 10.315 45.795 1.00 0.00 H +HETATM 8457 O HOH A2591 17.970 12.500 41.732 1.00 0.00 O +HETATM 8458 H1 HOH A2591 17.974 13.182 41.060 1.00 0.00 H +HETATM 8459 H2 HOH A2591 18.895 12.346 41.922 1.00 0.00 H +HETATM 8460 O HOH A2592 33.199 11.369 50.846 1.00 0.00 O +HETATM 8461 H1 HOH A2592 34.113 11.277 50.576 1.00 0.00 H +HETATM 8462 H2 HOH A2592 32.697 11.005 50.117 1.00 0.00 H +HETATM 8463 O HOH A2593 27.460 15.730 50.073 1.00 0.00 O +HETATM 8464 H1 HOH A2593 27.053 15.267 50.806 1.00 0.00 H +HETATM 8465 H2 HOH A2593 27.149 16.631 50.156 1.00 0.00 H +HETATM 8466 O HOH A2594 29.993 16.474 39.658 1.00 0.00 O +HETATM 8467 H1 HOH A2594 29.637 17.052 40.333 1.00 0.00 H +HETATM 8468 H2 HOH A2594 29.223 16.148 39.192 1.00 0.00 H +HETATM 8469 O HOH A2595 28.131 15.436 37.991 1.00 0.00 O +HETATM 8470 H1 HOH A2595 27.189 15.348 38.136 1.00 0.00 H +HETATM 8471 H2 HOH A2595 28.315 14.850 37.257 1.00 0.00 H +HETATM 8472 O HOH A2596 34.294 5.020 52.391 1.00 0.00 O +HETATM 8473 H1 HOH A2596 33.912 5.897 52.362 1.00 0.00 H +HETATM 8474 H2 HOH A2596 33.897 4.561 51.651 1.00 0.00 H +HETATM 8475 O HOH A2597 18.551 12.705 47.254 1.00 0.00 O +HETATM 8476 H1 HOH A2597 17.834 12.235 46.828 1.00 0.00 H +HETATM 8477 H2 HOH A2597 18.470 12.477 48.180 1.00 0.00 H +HETATM 8478 O HOH A2598 26.451 4.272 48.884 1.00 0.00 O +HETATM 8479 H1 HOH A2598 25.819 4.052 49.568 1.00 0.00 H +HETATM 8480 H2 HOH A2598 26.120 5.086 48.505 1.00 0.00 H +HETATM 8481 O HOH A2599 30.990 4.593 49.235 1.00 0.00 O +HETATM 8482 H1 HOH A2599 30.168 4.659 49.720 1.00 0.00 H +HETATM 8483 H2 HOH A2599 30.728 4.620 48.315 1.00 0.00 H +HETATM 8484 O HOH A2600 28.246 6.184 52.752 1.00 0.00 O +HETATM 8485 H1 HOH A2600 28.434 5.690 51.953 1.00 0.00 H +HETATM 8486 H2 HOH A2600 28.915 6.869 52.772 1.00 0.00 H +HETATM 8487 O HOH A2601 20.759 7.216 41.636 1.00 0.00 O +HETATM 8488 H1 HOH A2601 20.243 6.423 41.781 1.00 0.00 H +HETATM 8489 H2 HOH A2601 20.165 7.807 41.173 1.00 0.00 H +HETATM 8490 O HOH A2602 28.738 6.647 39.987 1.00 0.00 O +HETATM 8491 H1 HOH A2602 29.331 7.256 39.546 1.00 0.00 H +HETATM 8492 H2 HOH A2602 28.292 6.189 39.274 1.00 0.00 H +HETATM 8493 O HOH A2603 23.993 7.747 52.037 1.00 0.00 O +HETATM 8494 H1 HOH A2603 24.516 8.045 51.293 1.00 0.00 H +HETATM 8495 H2 HOH A2603 24.633 7.576 52.727 1.00 0.00 H +HETATM 8496 O HOH A2604 29.341 5.021 42.167 1.00 0.00 O +HETATM 8497 H1 HOH A2604 29.131 5.645 41.472 1.00 0.00 H +HETATM 8498 H2 HOH A2604 30.181 5.321 42.513 1.00 0.00 H +HETATM 8499 O HOH A2605 19.193 4.245 50.733 1.00 0.00 O +HETATM 8500 H1 HOH A2605 18.256 4.271 50.927 1.00 0.00 H +HETATM 8501 H2 HOH A2605 19.590 3.871 51.520 1.00 0.00 H +HETATM 8502 O HOH A2606 24.825 4.015 53.646 1.00 0.00 O +HETATM 8503 H1 HOH A2606 24.212 3.767 54.339 1.00 0.00 H +HETATM 8504 H2 HOH A2606 25.658 4.147 54.099 1.00 0.00 H +HETATM 8505 O HOH A2607 15.782 6.066 36.106 1.00 0.00 O +HETATM 8506 H1 HOH A2607 16.064 6.980 36.069 1.00 0.00 H +HETATM 8507 H2 HOH A2607 14.986 6.040 35.575 1.00 0.00 H +HETATM 8508 O HOH A2608 28.414 6.588 46.027 1.00 0.00 O +HETATM 8509 H1 HOH A2608 27.853 5.815 45.967 1.00 0.00 H +HETATM 8510 H2 HOH A2608 28.170 7.121 45.270 1.00 0.00 H +HETATM 8511 O HOH A2609 24.975 6.240 42.388 1.00 0.00 O +HETATM 8512 H1 HOH A2609 25.563 5.602 42.791 1.00 0.00 H +HETATM 8513 H2 HOH A2609 25.559 6.892 42.000 1.00 0.00 H +HETATM 8514 O HOH A2610 19.153 4.971 41.549 1.00 0.00 O +HETATM 8515 H1 HOH A2610 19.476 4.303 42.154 1.00 0.00 H +HETATM 8516 H2 HOH A2610 18.214 4.795 41.479 1.00 0.00 H +HETATM 8517 O HOH A2611 24.973 6.408 38.307 1.00 0.00 O +HETATM 8518 H1 HOH A2611 24.415 6.338 39.081 1.00 0.00 H +HETATM 8519 H2 HOH A2611 24.609 7.143 37.814 1.00 0.00 H +HETATM 8520 O HOH A2612 23.914 8.216 36.564 1.00 0.00 O +HETATM 8521 H1 HOH A2612 23.449 7.795 35.840 1.00 0.00 H +HETATM 8522 H2 HOH A2612 24.700 8.585 36.161 1.00 0.00 H +HETATM 8523 O HOH A2613 18.367 12.077 49.989 1.00 0.00 O +HETATM 8524 H1 HOH A2613 18.530 11.305 50.532 1.00 0.00 H +HETATM 8525 H2 HOH A2613 18.934 12.753 50.359 1.00 0.00 H +HETATM 8526 O HOH A2614 24.887 7.646 46.750 1.00 0.00 O +HETATM 8527 H1 HOH A2614 24.952 7.175 47.581 1.00 0.00 H +HETATM 8528 H2 HOH A2614 24.304 8.382 46.936 1.00 0.00 H +HETATM 8529 O HOH A2615 22.160 6.925 48.471 1.00 0.00 O +HETATM 8530 H1 HOH A2615 21.817 7.812 48.576 1.00 0.00 H +HETATM 8531 H2 HOH A2615 23.085 6.996 48.707 1.00 0.00 H +HETATM 8532 O HOH A2616 21.344 12.463 40.221 1.00 0.00 O +HETATM 8533 H1 HOH A2616 21.159 12.319 41.149 1.00 0.00 H +HETATM 8534 H2 HOH A2616 20.664 11.969 39.762 1.00 0.00 H +HETATM 8535 O HOH A2617 31.744 12.107 44.648 1.00 0.00 O +HETATM 8536 H1 HOH A2617 30.875 12.504 44.587 1.00 0.00 H +HETATM 8537 H2 HOH A2617 32.340 12.850 44.743 1.00 0.00 H +HETATM 8538 O HOH A2618 25.373 10.842 51.850 1.00 0.00 O +HETATM 8539 H1 HOH A2618 25.018 11.321 52.598 1.00 0.00 H +HETATM 8540 H2 HOH A2618 24.678 10.874 51.193 1.00 0.00 H +HETATM 8541 O HOH A2619 30.097 4.662 37.799 1.00 0.00 O +HETATM 8542 H1 HOH A2619 30.567 5.207 37.168 1.00 0.00 H +HETATM 8543 H2 HOH A2619 29.178 4.903 37.687 1.00 0.00 H +HETATM 8544 O HOH A2620 20.566 11.569 42.708 1.00 0.00 O +HETATM 8545 H1 HOH A2620 21.094 10.771 42.693 1.00 0.00 H +HETATM 8546 H2 HOH A2620 20.422 11.743 43.639 1.00 0.00 H +HETATM 8547 O HOH A2621 26.234 12.013 38.572 1.00 0.00 O +HETATM 8548 H1 HOH A2621 26.208 12.938 38.326 1.00 0.00 H +HETATM 8549 H2 HOH A2621 25.315 11.772 38.693 1.00 0.00 H +HETATM 8550 O HOH A2622 18.515 8.139 48.523 1.00 0.00 O +HETATM 8551 H1 HOH A2622 17.889 8.394 49.200 1.00 0.00 H +HETATM 8552 H2 HOH A2622 18.438 7.186 48.473 1.00 0.00 H +HETATM 8553 O HOH A2623 21.838 9.329 51.679 1.00 0.00 O +HETATM 8554 H1 HOH A2623 22.210 9.895 51.003 1.00 0.00 H +HETATM 8555 H2 HOH A2623 22.517 8.674 51.843 1.00 0.00 H +HETATM 8556 O HOH A2624 27.686 12.110 51.275 1.00 0.00 O +HETATM 8557 H1 HOH A2624 26.953 11.508 51.405 1.00 0.00 H +HETATM 8558 H2 HOH A2624 27.341 12.967 51.526 1.00 0.00 H +HETATM 8559 O HOH A2625 31.317 6.593 36.187 1.00 0.00 O +HETATM 8560 H1 HOH A2625 30.948 6.954 35.381 1.00 0.00 H +HETATM 8561 H2 HOH A2625 32.263 6.696 36.085 1.00 0.00 H +HETATM 8562 O HOH A2626 31.405 10.490 48.842 1.00 0.00 O +HETATM 8563 H1 HOH A2626 30.965 11.305 48.603 1.00 0.00 H +HETATM 8564 H2 HOH A2626 31.801 10.183 48.026 1.00 0.00 H +HETATM 8565 O HOH A2627 33.438 12.752 39.728 1.00 0.00 O +HETATM 8566 H1 HOH A2627 32.954 12.491 40.511 1.00 0.00 H +HETATM 8567 H2 HOH A2627 32.948 13.497 39.380 1.00 0.00 H +HETATM 8568 O HOH A2628 27.645 11.666 42.800 1.00 0.00 O +HETATM 8569 H1 HOH A2628 28.304 11.165 43.281 1.00 0.00 H +HETATM 8570 H2 HOH A2628 26.955 11.833 43.442 1.00 0.00 H +HETATM 8571 O HOH A2629 23.518 11.808 38.705 1.00 0.00 O +HETATM 8572 H1 HOH A2629 22.871 12.274 39.235 1.00 0.00 H +HETATM 8573 H2 HOH A2629 23.191 11.881 37.809 1.00 0.00 H +HETATM 8574 O HOH A2630 16.711 8.568 36.222 1.00 0.00 O +HETATM 8575 H1 HOH A2630 17.614 8.443 36.514 1.00 0.00 H +HETATM 8576 H2 HOH A2630 16.729 9.392 35.734 1.00 0.00 H +HETATM 8577 O HOH A2631 22.530 9.549 40.104 1.00 0.00 O +HETATM 8578 H1 HOH A2631 23.021 10.336 39.867 1.00 0.00 H +HETATM 8579 H2 HOH A2631 22.518 9.553 41.061 1.00 0.00 H +HETATM 8580 O HOH A2632 27.009 16.087 47.283 1.00 0.00 O +HETATM 8581 H1 HOH A2632 27.209 15.859 48.191 1.00 0.00 H +HETATM 8582 H2 HOH A2632 27.222 15.297 46.786 1.00 0.00 H +HETATM 8583 O HOH A2633 27.502 13.898 45.851 1.00 0.00 O +HETATM 8584 H1 HOH A2633 26.889 13.230 45.542 1.00 0.00 H +HETATM 8585 H2 HOH A2633 28.261 13.811 45.274 1.00 0.00 H +HETATM 8586 O HOH A2634 30.654 13.334 36.589 1.00 0.00 O +HETATM 8587 H1 HOH A2634 29.752 13.527 36.335 1.00 0.00 H +HETATM 8588 H2 HOH A2634 31.110 13.183 35.761 1.00 0.00 H +HETATM 8589 O HOH A2635 29.585 14.046 50.339 1.00 0.00 O +HETATM 8590 H1 HOH A2635 28.974 14.776 50.239 1.00 0.00 H +HETATM 8591 H2 HOH A2635 29.063 13.351 50.739 1.00 0.00 H +HETATM 8592 O HOH A2636 30.523 10.747 37.531 1.00 0.00 O +HETATM 8593 H1 HOH A2636 30.517 11.664 37.258 1.00 0.00 H +HETATM 8594 H2 HOH A2636 31.432 10.574 37.774 1.00 0.00 H +HETATM 8595 O HOH A2637 17.614 16.483 51.250 1.00 0.00 O +HETATM 8596 H1 HOH A2637 17.133 16.272 50.450 1.00 0.00 H +HETATM 8597 H2 HOH A2637 18.151 17.240 51.014 1.00 0.00 H +HETATM 8598 O HOH A2638 26.418 14.324 52.179 1.00 0.00 O +HETATM 8599 H1 HOH A2638 26.604 14.095 53.090 1.00 0.00 H +HETATM 8600 H2 HOH A2638 25.483 14.526 52.169 1.00 0.00 H +HETATM 8601 O HOH A2639 23.200 15.267 38.816 1.00 0.00 O +HETATM 8602 H1 HOH A2639 23.178 16.083 39.316 1.00 0.00 H +HETATM 8603 H2 HOH A2639 22.337 15.216 38.404 1.00 0.00 H +HETATM 8604 O HOH A2640 19.564 10.952 38.747 1.00 0.00 O +HETATM 8605 H1 HOH A2640 18.816 11.436 38.398 1.00 0.00 H +HETATM 8606 H2 HOH A2640 20.038 10.653 37.971 1.00 0.00 H +HETATM 8607 O HOH A2641 27.561 3.913 46.253 1.00 0.00 O +HETATM 8608 H1 HOH A2641 27.165 3.779 47.114 1.00 0.00 H +HETATM 8609 H2 HOH A2641 28.503 3.844 46.409 1.00 0.00 H +HETATM 8610 O HOH A2642 31.241 4.058 40.200 1.00 0.00 O +HETATM 8611 H1 HOH A2642 30.498 3.993 40.800 1.00 0.00 H +HETATM 8612 H2 HOH A2642 30.844 4.060 39.328 1.00 0.00 H +HETATM 8613 O HOH A2643 25.551 14.540 37.689 1.00 0.00 O +HETATM 8614 H1 HOH A2643 25.421 14.625 36.744 1.00 0.00 H +HETATM 8615 H2 HOH A2643 24.710 14.794 38.070 1.00 0.00 H +HETATM 8616 O HOH A2644 23.051 6.156 40.355 1.00 0.00 O +HETATM 8617 H1 HOH A2644 22.331 6.656 40.740 1.00 0.00 H +HETATM 8618 H2 HOH A2644 23.680 6.053 41.069 1.00 0.00 H +HETATM 8619 O HOH A2645 24.882 6.682 49.285 1.00 0.00 O +HETATM 8620 H1 HOH A2645 25.467 7.322 49.690 1.00 0.00 H +HETATM 8621 H2 HOH A2645 24.782 5.996 49.945 1.00 0.00 H +HETATM 8622 O HOH A2646 23.835 4.566 36.565 1.00 0.00 O +HETATM 8623 H1 HOH A2646 23.007 4.658 37.037 1.00 0.00 H +HETATM 8624 H2 HOH A2646 24.459 5.087 37.072 1.00 0.00 H +HETATM 8625 O HOH A2647 33.298 3.729 50.264 1.00 0.00 O +HETATM 8626 H1 HOH A2647 32.513 4.136 49.899 1.00 0.00 H +HETATM 8627 H2 HOH A2647 33.305 2.846 49.895 1.00 0.00 H +HETATM 8628 O HOH A2648 29.746 9.911 43.726 1.00 0.00 O +HETATM 8629 H1 HOH A2648 29.687 10.314 44.592 1.00 0.00 H +HETATM 8630 H2 HOH A2648 30.546 9.387 43.759 1.00 0.00 H +HETATM 8631 O HOH A2649 22.209 11.409 36.134 1.00 0.00 O +HETATM 8632 H1 HOH A2649 21.981 10.608 36.607 1.00 0.00 H +HETATM 8633 H2 HOH A2649 22.527 11.104 35.285 1.00 0.00 H +HETATM 8634 O HOH A2650 19.281 7.963 37.028 1.00 0.00 O +HETATM 8635 H1 HOH A2650 19.316 7.152 37.534 1.00 0.00 H +HETATM 8636 H2 HOH A2650 20.118 8.393 37.204 1.00 0.00 H +HETATM 8637 O HOH A2651 31.265 15.489 43.261 1.00 0.00 O +HETATM 8638 H1 HOH A2651 31.591 16.170 42.672 1.00 0.00 H +HETATM 8639 H2 HOH A2651 32.045 15.172 43.716 1.00 0.00 H +HETATM 8640 O HOH A2652 17.388 14.405 39.566 1.00 0.00 O +HETATM 8641 H1 HOH A2652 16.516 14.699 39.829 1.00 0.00 H +HETATM 8642 H2 HOH A2652 17.830 15.201 39.270 1.00 0.00 H +HETATM 8643 O HOH A2653 21.168 16.258 52.035 1.00 0.00 O +HETATM 8644 H1 HOH A2653 21.392 17.150 51.770 1.00 0.00 H +HETATM 8645 H2 HOH A2653 20.748 16.360 52.889 1.00 0.00 H +HETATM 8646 O HOH A2654 27.319 13.182 54.656 1.00 0.00 O +HETATM 8647 H1 HOH A2654 26.784 12.474 55.016 1.00 0.00 H +HETATM 8648 H2 HOH A2654 28.215 12.954 54.903 1.00 0.00 H +HETATM 8649 O HOH A2655 30.299 16.279 53.316 1.00 0.00 O +HETATM 8650 H1 HOH A2655 31.165 16.438 52.939 1.00 0.00 H +HETATM 8651 H2 HOH A2655 29.859 17.128 53.270 1.00 0.00 H +HETATM 8652 O HOH A2656 31.875 14.763 38.633 1.00 0.00 O +HETATM 8653 H1 HOH A2656 31.475 14.261 37.924 1.00 0.00 H +HETATM 8654 H2 HOH A2656 31.147 15.246 39.025 1.00 0.00 H +HETATM 8655 O HOH A2657 17.007 8.830 50.686 1.00 0.00 O +HETATM 8656 H1 HOH A2657 17.785 8.786 51.241 1.00 0.00 H +HETATM 8657 H2 HOH A2657 16.448 9.482 51.109 1.00 0.00 H +HETATM 8658 O HOH A2658 24.887 12.303 33.381 1.00 0.00 O +HETATM 8659 H1 HOH A2658 24.304 11.588 33.634 1.00 0.00 H +HETATM 8660 H2 HOH A2658 24.524 12.629 32.557 1.00 0.00 H +HETATM 8661 O HOH A2659 23.497 10.742 49.925 1.00 0.00 O +HETATM 8662 H1 HOH A2659 22.822 11.386 49.713 1.00 0.00 H +HETATM 8663 H2 HOH A2659 23.734 10.356 49.082 1.00 0.00 H +HETATM 8664 O HOH A2660 27.834 10.930 36.627 1.00 0.00 O +HETATM 8665 H1 HOH A2660 27.323 11.217 37.384 1.00 0.00 H +HETATM 8666 H2 HOH A2660 28.699 10.729 36.984 1.00 0.00 H +HETATM 8667 O HOH A2661 31.321 12.766 52.198 1.00 0.00 O +HETATM 8668 H1 HOH A2661 32.044 12.326 51.750 1.00 0.00 H +HETATM 8669 H2 HOH A2661 30.991 13.397 51.559 1.00 0.00 H +HETATM 8670 O HOH A2662 19.198 8.863 52.265 1.00 0.00 O +HETATM 8671 H1 HOH A2662 19.405 8.197 52.921 1.00 0.00 H +HETATM 8672 H2 HOH A2662 20.051 9.154 51.942 1.00 0.00 H +HETATM 8673 O HOH A2663 21.628 9.149 37.622 1.00 0.00 O +HETATM 8674 H1 HOH A2663 21.823 9.270 38.552 1.00 0.00 H +HETATM 8675 H2 HOH A2663 22.417 8.745 37.263 1.00 0.00 H +HETATM 8676 O HOH A2664 21.841 4.917 50.319 1.00 0.00 O +HETATM 8677 H1 HOH A2664 20.937 4.603 50.298 1.00 0.00 H +HETATM 8678 H2 HOH A2664 21.897 5.536 49.590 1.00 0.00 H +HETATM 8679 O HOH A2665 26.271 9.039 35.392 1.00 0.00 O +HETATM 8680 H1 HOH A2665 26.928 8.344 35.358 1.00 0.00 H +HETATM 8681 H2 HOH A2665 26.744 9.800 35.727 1.00 0.00 H +HETATM 8682 O HOH A2666 29.518 10.846 52.970 1.00 0.00 O +HETATM 8683 H1 HOH A2666 30.243 11.463 52.867 1.00 0.00 H +HETATM 8684 H2 HOH A2666 28.788 11.255 52.505 1.00 0.00 H +HETATM 8685 O HOH A2667 30.085 8.205 52.764 1.00 0.00 O +HETATM 8686 H1 HOH A2667 30.547 8.189 51.926 1.00 0.00 H +HETATM 8687 H2 HOH A2667 29.814 9.117 52.870 1.00 0.00 H +HETATM 8688 O HOH A2668 23.351 9.756 47.332 1.00 0.00 O +HETATM 8689 H1 HOH A2668 23.353 10.480 46.706 1.00 0.00 H +HETATM 8690 H2 HOH A2668 22.436 9.672 47.598 1.00 0.00 H +HETATM 8691 O HOH A2669 26.292 8.637 50.490 1.00 0.00 O +HETATM 8692 H1 HOH A2669 26.048 9.357 51.071 1.00 0.00 H +HETATM 8693 H2 HOH A2669 27.162 8.875 50.168 1.00 0.00 H +HETATM 8694 O HOH A2670 28.690 9.889 49.662 1.00 0.00 O +HETATM 8695 H1 HOH A2670 28.415 10.718 50.055 1.00 0.00 H +HETATM 8696 H2 HOH A2670 29.612 10.022 49.444 1.00 0.00 H +HETATM 8697 O HOH A2671 22.376 7.034 34.620 1.00 0.00 O +HETATM 8698 H1 HOH A2671 22.082 6.126 34.695 1.00 0.00 H +HETATM 8699 H2 HOH A2671 23.083 7.004 33.975 1.00 0.00 H +HETATM 8700 O HOH A2672 23.973 16.531 49.120 1.00 0.00 O +HETATM 8701 H1 HOH A2672 23.305 17.196 48.949 1.00 0.00 H +HETATM 8702 H2 HOH A2672 24.119 16.115 48.271 1.00 0.00 H +HETATM 8703 O HOH A2673 24.565 4.462 50.926 1.00 0.00 O +HETATM 8704 H1 HOH A2673 24.698 4.292 51.858 1.00 0.00 H +HETATM 8705 H2 HOH A2673 23.618 4.405 50.804 1.00 0.00 H +HETATM 8706 O HOH A2674 28.590 4.448 50.597 1.00 0.00 O +HETATM 8707 H1 HOH A2674 27.889 4.429 49.945 1.00 0.00 H +HETATM 8708 H2 HOH A2674 28.491 3.627 51.079 1.00 0.00 H +HETATM 8709 O HOH A2675 20.883 4.679 34.999 1.00 0.00 O +HETATM 8710 H1 HOH A2675 19.929 4.752 34.964 1.00 0.00 H +HETATM 8711 H2 HOH A2675 21.074 4.463 35.912 1.00 0.00 H +HETATM 8712 O HOH A2676 26.030 18.095 50.051 1.00 0.00 O +HETATM 8713 H1 HOH A2676 26.154 18.583 49.237 1.00 0.00 H +HETATM 8714 H2 HOH A2676 25.314 17.489 49.860 1.00 0.00 H +HETATM 8715 O HOH A2677 20.486 13.587 35.834 1.00 0.00 O +HETATM 8716 H1 HOH A2677 20.689 14.318 36.417 1.00 0.00 H +HETATM 8717 H2 HOH A2677 21.141 12.922 36.046 1.00 0.00 H +HETATM 8718 O HOH A2678 18.545 16.857 45.159 1.00 0.00 O +HETATM 8719 H1 HOH A2678 17.870 17.037 44.505 1.00 0.00 H +HETATM 8720 H2 HOH A2678 19.234 17.497 44.974 1.00 0.00 H +HETATM 8721 O HOH A2679 31.905 15.315 49.248 1.00 0.00 O +HETATM 8722 H1 HOH A2679 31.685 15.120 48.338 1.00 0.00 H +HETATM 8723 H2 HOH A2679 31.135 15.040 49.746 1.00 0.00 H +HETATM 8724 O HOH A2680 34.213 12.668 35.438 1.00 0.00 O +HETATM 8725 H1 HOH A2680 33.391 12.860 34.988 1.00 0.00 H +HETATM 8726 H2 HOH A2680 34.628 13.523 35.555 1.00 0.00 H +HETATM 8727 O HOH A2681 33.160 10.463 38.212 1.00 0.00 O +HETATM 8728 H1 HOH A2681 33.417 11.310 38.575 1.00 0.00 H +HETATM 8729 H2 HOH A2681 33.171 9.868 38.962 1.00 0.00 H +HETATM 8730 O HOH A2682 16.845 8.708 41.875 1.00 0.00 O +HETATM 8731 H1 HOH A2682 16.213 8.521 41.181 1.00 0.00 H +HETATM 8732 H2 HOH A2682 17.687 8.760 41.424 1.00 0.00 H +HETATM 8733 O HOH A2683 35.939 11.334 43.794 1.00 0.00 O +HETATM 8734 H1 HOH A2683 35.733 10.884 42.974 1.00 0.00 H +HETATM 8735 H2 HOH A2683 35.753 12.255 43.614 1.00 0.00 H +HETATM 8736 O HOH A2684 30.046 12.677 48.033 1.00 0.00 O +HETATM 8737 H1 HOH A2684 29.794 13.199 48.795 1.00 0.00 H +HETATM 8738 H2 HOH A2684 30.430 13.309 47.426 1.00 0.00 H +HETATM 8739 O HOH A2685 33.710 9.954 35.568 1.00 0.00 O +HETATM 8740 H1 HOH A2685 33.896 10.838 35.250 1.00 0.00 H +HETATM 8741 H2 HOH A2685 33.506 10.071 36.496 1.00 0.00 H +HETATM 8742 O HOH A2686 32.953 9.006 40.493 1.00 0.00 O +HETATM 8743 H1 HOH A2686 32.853 8.074 40.298 1.00 0.00 H +HETATM 8744 H2 HOH A2686 32.090 9.280 40.802 1.00 0.00 H +HETATM 8745 O HOH A2687 18.991 9.196 46.038 1.00 0.00 O +HETATM 8746 H1 HOH A2687 18.832 8.913 46.938 1.00 0.00 H +HETATM 8747 H2 HOH A2687 18.990 8.386 45.528 1.00 0.00 H +HETATM 8748 O HOH A2688 31.474 8.197 50.445 1.00 0.00 O +HETATM 8749 H1 HOH A2688 31.157 7.536 49.829 1.00 0.00 H +HETATM 8750 H2 HOH A2688 31.574 8.988 49.916 1.00 0.00 H +HETATM 8751 O HOH A2689 16.569 4.391 51.281 1.00 0.00 O +HETATM 8752 H1 HOH A2689 15.721 4.252 50.859 1.00 0.00 H +HETATM 8753 H2 HOH A2689 16.355 4.559 52.199 1.00 0.00 H +HETATM 8754 O HOH A2690 16.542 6.138 38.738 1.00 0.00 O +HETATM 8755 H1 HOH A2690 16.125 6.962 38.991 1.00 0.00 H +HETATM 8756 H2 HOH A2690 16.240 5.981 37.843 1.00 0.00 H +HETATM 8757 O HOH A2691 31.844 8.278 43.593 1.00 0.00 O +HETATM 8758 H1 HOH A2691 31.806 7.345 43.378 1.00 0.00 H +HETATM 8759 H2 HOH A2691 32.770 8.443 43.774 1.00 0.00 H +HETATM 8760 O HOH A2692 32.391 7.453 47.318 1.00 0.00 O +HETATM 8761 H1 HOH A2692 31.479 7.401 47.603 1.00 0.00 H +HETATM 8762 H2 HOH A2692 32.449 8.286 46.850 1.00 0.00 H +HETATM 8763 O HOH A2693 18.135 5.016 34.899 1.00 0.00 O +HETATM 8764 H1 HOH A2693 17.751 5.072 34.024 1.00 0.00 H +HETATM 8765 H2 HOH A2693 17.419 5.250 35.490 1.00 0.00 H +HETATM 8766 O HOH A2694 32.266 6.539 39.531 1.00 0.00 O +HETATM 8767 H1 HOH A2694 31.555 7.027 39.117 1.00 0.00 H +HETATM 8768 H2 HOH A2694 31.862 5.717 39.811 1.00 0.00 H +HETATM 8769 O HOH A2695 31.932 5.579 43.054 1.00 0.00 O +HETATM 8770 H1 HOH A2695 32.153 5.152 43.882 1.00 0.00 H +HETATM 8771 H2 HOH A2695 32.605 5.279 42.443 1.00 0.00 H +HETATM 8772 O HOH A2696 33.765 4.333 41.272 1.00 0.00 O +HETATM 8773 H1 HOH A2696 34.374 3.858 40.707 1.00 0.00 H +HETATM 8774 H2 HOH A2696 32.902 4.152 40.899 1.00 0.00 H +HETATM 8775 O HOH A2697 20.195 13.806 51.085 1.00 0.00 O +HETATM 8776 H1 HOH A2697 20.369 13.448 51.956 1.00 0.00 H +HETATM 8777 H2 HOH A2697 20.379 14.741 51.170 1.00 0.00 H +HETATM 8778 O HOH A2698 24.250 15.603 46.496 1.00 0.00 O +HETATM 8779 H1 HOH A2698 23.976 15.836 45.609 1.00 0.00 H +HETATM 8780 H2 HOH A2698 25.202 15.705 46.487 1.00 0.00 H +HETATM 8781 O HOH A2699 33.167 17.642 48.266 1.00 0.00 O +HETATM 8782 H1 HOH A2699 32.534 18.165 47.775 1.00 0.00 H +HETATM 8783 H2 HOH A2699 32.630 17.079 48.824 1.00 0.00 H +HETATM 8784 O HOH A2700 19.549 17.624 48.163 1.00 0.00 O +HETATM 8785 H1 HOH A2700 19.580 16.750 47.774 1.00 0.00 H +HETATM 8786 H2 HOH A2700 18.915 18.101 47.627 1.00 0.00 H +HETATM 8787 O HOH A2701 31.797 19.123 46.336 1.00 0.00 O +HETATM 8788 H1 HOH A2701 32.613 19.213 45.845 1.00 0.00 H +HETATM 8789 H2 HOH A2701 31.149 18.866 45.680 1.00 0.00 H +HETATM 8790 O HOH A2702 19.710 15.164 46.901 1.00 0.00 O +HETATM 8791 H1 HOH A2702 19.223 14.345 47.000 1.00 0.00 H +HETATM 8792 H2 HOH A2702 19.260 15.625 46.193 1.00 0.00 H +HETATM 8793 O HOH A2703 24.202 18.552 45.422 1.00 0.00 O +HETATM 8794 H1 HOH A2703 23.611 19.255 45.151 1.00 0.00 H +HETATM 8795 H2 HOH A2703 23.954 17.807 44.874 1.00 0.00 H +HETATM 8796 O HOH A2704 18.483 16.822 38.435 1.00 0.00 O +HETATM 8797 H1 HOH A2704 18.169 17.632 38.033 1.00 0.00 H +HETATM 8798 H2 HOH A2704 18.728 17.076 39.325 1.00 0.00 H +HETATM 8799 O HOH A2705 24.468 19.173 52.033 1.00 0.00 O +HETATM 8800 H1 HOH A2705 25.013 18.832 51.324 1.00 0.00 H +HETATM 8801 H2 HOH A2705 24.903 19.982 52.301 1.00 0.00 H +HETATM 8802 O HOH A2706 32.099 17.358 41.423 1.00 0.00 O +HETATM 8803 H1 HOH A2706 31.893 16.796 40.676 1.00 0.00 H +HETATM 8804 H2 HOH A2706 31.334 17.927 41.513 1.00 0.00 H +HETATM 8805 O HOH A2707 20.851 15.832 37.377 1.00 0.00 O +HETATM 8806 H1 HOH A2707 21.372 16.633 37.315 1.00 0.00 H +HETATM 8807 H2 HOH A2707 20.011 16.120 37.734 1.00 0.00 H +HETATM 8808 O HOH A2708 32.857 16.878 52.595 1.00 0.00 O +HETATM 8809 H1 HOH A2708 32.884 17.656 52.038 1.00 0.00 H +HETATM 8810 H2 HOH A2708 33.174 17.182 53.446 1.00 0.00 H +HETATM 8811 O HOH A2709 26.776 9.168 24.654 1.00 0.00 O +HETATM 8812 H1 HOH A2709 26.194 8.442 24.430 1.00 0.00 H +HETATM 8813 H2 HOH A2709 26.191 9.916 24.774 1.00 0.00 H +HETATM 8814 O HOH A2710 25.234 11.439 25.438 1.00 0.00 O +HETATM 8815 H1 HOH A2710 25.919 11.888 25.934 1.00 0.00 H +HETATM 8816 H2 HOH A2710 24.516 11.334 26.063 1.00 0.00 H +HETATM 8817 O HOH A2711 19.055 10.090 25.943 1.00 0.00 O +HETATM 8818 H1 HOH A2711 18.646 9.827 26.767 1.00 0.00 H +HETATM 8819 H2 HOH A2711 19.807 10.621 26.208 1.00 0.00 H +HETATM 8820 O HOH A2712 31.437 13.732 24.380 1.00 0.00 O +HETATM 8821 H1 HOH A2712 30.677 14.264 24.145 1.00 0.00 H +HETATM 8822 H2 HOH A2712 31.811 14.173 25.143 1.00 0.00 H +HETATM 8823 O HOH A2713 20.761 15.226 25.330 1.00 0.00 O +HETATM 8824 H1 HOH A2713 21.027 14.452 24.834 1.00 0.00 H +HETATM 8825 H2 HOH A2713 21.578 15.693 25.502 1.00 0.00 H +HETATM 8826 O HOH A2714 18.938 5.452 20.589 1.00 0.00 O +HETATM 8827 H1 HOH A2714 18.020 5.272 20.794 1.00 0.00 H +HETATM 8828 H2 HOH A2714 19.054 5.121 19.698 1.00 0.00 H +HETATM 8829 O HOH A2715 16.444 6.956 25.415 1.00 0.00 O +HETATM 8830 H1 HOH A2715 16.483 7.666 24.775 1.00 0.00 H +HETATM 8831 H2 HOH A2715 17.353 6.830 25.689 1.00 0.00 H +HETATM 8832 O HOH A2716 24.118 12.159 23.013 1.00 0.00 O +HETATM 8833 H1 HOH A2716 24.564 12.016 23.848 1.00 0.00 H +HETATM 8834 H2 HOH A2716 24.721 12.707 22.510 1.00 0.00 H +HETATM 8835 O HOH A2717 27.498 5.669 25.998 1.00 0.00 O +HETATM 8836 H1 HOH A2717 27.523 6.502 26.469 1.00 0.00 H +HETATM 8837 H2 HOH A2717 28.230 5.718 25.384 1.00 0.00 H +HETATM 8838 O HOH A2718 22.554 2.574 20.902 1.00 0.00 O +HETATM 8839 H1 HOH A2718 22.040 3.314 21.224 1.00 0.00 H +HETATM 8840 H2 HOH A2718 22.563 1.953 21.631 1.00 0.00 H +HETATM 8841 O HOH A2719 19.180 7.302 25.835 1.00 0.00 O +HETATM 8842 H1 HOH A2719 19.095 8.250 25.735 1.00 0.00 H +HETATM 8843 H2 HOH A2719 19.820 7.192 26.537 1.00 0.00 H +HETATM 8844 O HOH A2720 23.466 7.939 25.965 1.00 0.00 O +HETATM 8845 H1 HOH A2720 24.021 8.449 26.555 1.00 0.00 H +HETATM 8846 H2 HOH A2720 24.081 7.415 25.451 1.00 0.00 H +HETATM 8847 O HOH A2721 34.143 6.336 27.575 1.00 0.00 O +HETATM 8848 H1 HOH A2721 33.827 6.784 28.360 1.00 0.00 H +HETATM 8849 H2 HOH A2721 34.986 5.964 27.834 1.00 0.00 H +HETATM 8850 O HOH A2722 27.859 11.512 22.516 1.00 0.00 O +HETATM 8851 H1 HOH A2722 27.270 12.163 22.133 1.00 0.00 H +HETATM 8852 H2 HOH A2722 28.027 11.832 23.402 1.00 0.00 H +HETATM 8853 O HOH A2723 20.975 11.848 26.582 1.00 0.00 O +HETATM 8854 H1 HOH A2723 20.724 12.538 27.196 1.00 0.00 H +HETATM 8855 H2 HOH A2723 21.231 12.316 25.787 1.00 0.00 H +HETATM 8856 O HOH A2724 30.307 4.468 29.299 1.00 0.00 O +HETATM 8857 H1 HOH A2724 29.439 4.222 28.978 1.00 0.00 H +HETATM 8858 H2 HOH A2724 30.176 5.320 29.714 1.00 0.00 H +HETATM 8859 O HOH A2725 21.087 4.475 26.954 1.00 0.00 O +HETATM 8860 H1 HOH A2725 21.161 5.409 27.147 1.00 0.00 H +HETATM 8861 H2 HOH A2725 21.452 4.041 27.725 1.00 0.00 H +HETATM 8862 O HOH A2726 20.547 13.900 28.317 1.00 0.00 O +HETATM 8863 H1 HOH A2726 21.496 14.018 28.340 1.00 0.00 H +HETATM 8864 H2 HOH A2726 20.195 14.788 28.263 1.00 0.00 H +HETATM 8865 O HOH A2727 16.771 11.615 19.662 1.00 0.00 O +HETATM 8866 H1 HOH A2727 16.837 11.817 20.595 1.00 0.00 H +HETATM 8867 H2 HOH A2727 16.960 12.444 19.223 1.00 0.00 H +HETATM 8868 O HOH A2728 30.644 15.469 28.705 1.00 0.00 O +HETATM 8869 H1 HOH A2728 29.725 15.708 28.581 1.00 0.00 H +HETATM 8870 H2 HOH A2728 31.009 15.458 27.820 1.00 0.00 H +HETATM 8871 O HOH A2729 31.693 5.222 26.926 1.00 0.00 O +HETATM 8872 H1 HOH A2729 31.348 4.809 27.718 1.00 0.00 H +HETATM 8873 H2 HOH A2729 32.570 5.517 27.173 1.00 0.00 H +HETATM 8874 O HOH A2730 29.163 15.118 23.742 1.00 0.00 O +HETATM 8875 H1 HOH A2730 29.615 15.499 22.990 1.00 0.00 H +HETATM 8876 H2 HOH A2730 28.236 15.291 23.577 1.00 0.00 H +HETATM 8877 O HOH A2731 31.943 12.331 22.122 1.00 0.00 O +HETATM 8878 H1 HOH A2731 31.511 11.485 22.246 1.00 0.00 H +HETATM 8879 H2 HOH A2731 31.881 12.759 22.976 1.00 0.00 H +HETATM 8880 O HOH A2732 29.156 11.171 28.177 1.00 0.00 O +HETATM 8881 H1 HOH A2732 29.737 10.937 27.453 1.00 0.00 H +HETATM 8882 H2 HOH A2732 29.669 11.778 28.710 1.00 0.00 H +HETATM 8883 O HOH A2733 27.019 9.225 21.210 1.00 0.00 O +HETATM 8884 H1 HOH A2733 26.089 9.266 21.432 1.00 0.00 H +HETATM 8885 H2 HOH A2733 27.407 9.971 21.666 1.00 0.00 H +HETATM 8886 O HOH A2734 27.133 5.800 18.093 1.00 0.00 O +HETATM 8887 H1 HOH A2734 26.561 5.690 18.852 1.00 0.00 H +HETATM 8888 H2 HOH A2734 26.735 6.513 17.594 1.00 0.00 H +HETATM 8889 O HOH A2735 33.028 9.998 27.688 1.00 0.00 O +HETATM 8890 H1 HOH A2735 32.320 10.310 27.124 1.00 0.00 H +HETATM 8891 H2 HOH A2735 33.664 9.614 27.084 1.00 0.00 H +HETATM 8892 O HOH A2736 30.251 10.213 22.331 1.00 0.00 O +HETATM 8893 H1 HOH A2736 29.439 10.708 22.221 1.00 0.00 H +HETATM 8894 H2 HOH A2736 30.109 9.692 23.121 1.00 0.00 H +HETATM 8895 O HOH A2737 29.707 6.966 30.386 1.00 0.00 O +HETATM 8896 H1 HOH A2737 30.032 7.753 30.825 1.00 0.00 H +HETATM 8897 H2 HOH A2737 29.800 7.156 29.453 1.00 0.00 H +HETATM 8898 O HOH A2738 22.743 8.237 23.301 1.00 0.00 O +HETATM 8899 H1 HOH A2738 21.913 8.627 23.027 1.00 0.00 H +HETATM 8900 H2 HOH A2738 22.703 8.236 24.258 1.00 0.00 H +HETATM 8901 O HOH A2739 21.579 12.902 24.110 1.00 0.00 O +HETATM 8902 H1 HOH A2739 20.930 12.374 23.645 1.00 0.00 H +HETATM 8903 H2 HOH A2739 22.394 12.756 23.631 1.00 0.00 H +HETATM 8904 O HOH A2740 21.386 7.161 27.550 1.00 0.00 O +HETATM 8905 H1 HOH A2740 22.083 7.395 26.938 1.00 0.00 H +HETATM 8906 H2 HOH A2740 21.535 7.724 28.310 1.00 0.00 H +HETATM 8907 O HOH A2741 28.046 16.213 28.685 1.00 0.00 O +HETATM 8908 H1 HOH A2741 27.834 17.084 28.349 1.00 0.00 H +HETATM 8909 H2 HOH A2741 27.570 16.153 29.513 1.00 0.00 H +HETATM 8910 O HOH A2742 22.303 15.448 31.685 1.00 0.00 O +HETATM 8911 H1 HOH A2742 21.718 14.965 32.267 1.00 0.00 H +HETATM 8912 H2 HOH A2742 21.718 15.975 31.140 1.00 0.00 H +HETATM 8913 O HOH A2743 28.901 11.177 18.337 1.00 0.00 O +HETATM 8914 H1 HOH A2743 29.311 10.400 17.956 1.00 0.00 H +HETATM 8915 H2 HOH A2743 29.593 11.578 18.863 1.00 0.00 H +HETATM 8916 O HOH A2744 22.219 10.942 31.094 1.00 0.00 O +HETATM 8917 H1 HOH A2744 21.355 11.351 31.031 1.00 0.00 H +HETATM 8918 H2 HOH A2744 22.835 11.664 30.966 1.00 0.00 H +HETATM 8919 O HOH A2745 24.683 16.317 32.832 1.00 0.00 O +HETATM 8920 H1 HOH A2745 24.667 17.271 32.900 1.00 0.00 H +HETATM 8921 H2 HOH A2745 23.832 16.089 32.457 1.00 0.00 H +HETATM 8922 O HOH A2746 18.238 7.970 21.447 1.00 0.00 O +HETATM 8923 H1 HOH A2746 18.712 8.605 20.909 1.00 0.00 H +HETATM 8924 H2 HOH A2746 18.669 7.135 21.266 1.00 0.00 H +HETATM 8925 O HOH A2747 35.253 15.085 35.973 1.00 0.00 O +HETATM 8926 H1 HOH A2747 34.800 15.531 36.689 1.00 0.00 H +HETATM 8927 H2 HOH A2747 36.041 15.607 35.826 1.00 0.00 H +HETATM 8928 O HOH A2748 17.536 12.539 26.629 1.00 0.00 O +HETATM 8929 H1 HOH A2748 17.599 13.231 25.971 1.00 0.00 H +HETATM 8930 H2 HOH A2748 17.961 11.783 26.223 1.00 0.00 H +HETATM 8931 O HOH A2749 17.476 12.335 22.238 1.00 0.00 O +HETATM 8932 H1 HOH A2749 17.790 13.220 22.054 1.00 0.00 H +HETATM 8933 H2 HOH A2749 18.232 11.886 22.615 1.00 0.00 H +HETATM 8934 O HOH A2750 33.379 11.556 32.478 1.00 0.00 O +HETATM 8935 H1 HOH A2750 32.968 11.290 31.655 1.00 0.00 H +HETATM 8936 H2 HOH A2750 34.312 11.613 32.272 1.00 0.00 H +HETATM 8937 O HOH A2751 26.858 15.690 31.204 1.00 0.00 O +HETATM 8938 H1 HOH A2751 26.029 15.808 31.668 1.00 0.00 H +HETATM 8939 H2 HOH A2751 27.477 16.249 31.673 1.00 0.00 H +HETATM 8940 O HOH A2752 29.044 15.428 19.187 1.00 0.00 O +HETATM 8941 H1 HOH A2752 28.343 14.780 19.125 1.00 0.00 H +HETATM 8942 H2 HOH A2752 29.764 15.050 18.682 1.00 0.00 H +HETATM 8943 O HOH A2753 33.338 4.821 33.129 1.00 0.00 O +HETATM 8944 H1 HOH A2753 33.072 5.706 32.881 1.00 0.00 H +HETATM 8945 H2 HOH A2753 32.681 4.252 32.729 1.00 0.00 H +HETATM 8946 O HOH A2754 17.772 13.154 29.445 1.00 0.00 O +HETATM 8947 H1 HOH A2754 17.855 12.977 28.508 1.00 0.00 H +HETATM 8948 H2 HOH A2754 18.610 12.880 29.817 1.00 0.00 H +HETATM 8949 O HOH A2755 25.059 4.717 29.585 1.00 0.00 O +HETATM 8950 H1 HOH A2755 25.036 4.476 30.511 1.00 0.00 H +HETATM 8951 H2 HOH A2755 24.167 4.561 29.274 1.00 0.00 H +HETATM 8952 O HOH A2756 29.076 5.070 32.339 1.00 0.00 O +HETATM 8953 H1 HOH A2756 29.796 4.441 32.377 1.00 0.00 H +HETATM 8954 H2 HOH A2756 29.374 5.739 31.722 1.00 0.00 H +HETATM 8955 O HOH A2757 27.972 6.949 35.040 1.00 0.00 O +HETATM 8956 H1 HOH A2757 27.558 6.478 34.317 1.00 0.00 H +HETATM 8957 H2 HOH A2757 28.834 7.193 34.704 1.00 0.00 H +HETATM 8958 O HOH A2758 21.177 4.686 21.971 1.00 0.00 O +HETATM 8959 H1 HOH A2758 20.878 4.779 22.875 1.00 0.00 H +HETATM 8960 H2 HOH A2758 20.427 4.959 21.442 1.00 0.00 H +HETATM 8961 O HOH A2759 28.789 7.099 21.760 1.00 0.00 O +HETATM 8962 H1 HOH A2759 28.152 7.799 21.619 1.00 0.00 H +HETATM 8963 H2 HOH A2759 29.139 6.914 20.888 1.00 0.00 H +HETATM 8964 O HOH A2760 24.737 7.977 33.416 1.00 0.00 O +HETATM 8965 H1 HOH A2760 25.302 7.282 33.079 1.00 0.00 H +HETATM 8966 H2 HOH A2760 25.295 8.467 34.021 1.00 0.00 H +HETATM 8967 O HOH A2761 29.525 6.255 24.228 1.00 0.00 O +HETATM 8968 H1 HOH A2761 29.265 6.439 23.326 1.00 0.00 H +HETATM 8969 H2 HOH A2761 30.323 5.733 24.145 1.00 0.00 H +HETATM 8970 O HOH A2762 21.698 4.834 32.313 1.00 0.00 O +HETATM 8971 H1 HOH A2762 20.947 5.405 32.157 1.00 0.00 H +HETATM 8972 H2 HOH A2762 21.548 4.474 33.188 1.00 0.00 H +HETATM 8973 O HOH A2763 24.438 2.907 34.536 1.00 0.00 O +HETATM 8974 H1 HOH A2763 24.232 3.527 35.235 1.00 0.00 H +HETATM 8975 H2 HOH A2763 24.479 2.057 34.974 1.00 0.00 H +HETATM 8976 O HOH A2764 16.541 4.172 16.835 1.00 0.00 O +HETATM 8977 H1 HOH A2764 16.468 5.087 17.107 1.00 0.00 H +HETATM 8978 H2 HOH A2764 16.245 4.169 15.924 1.00 0.00 H +HETATM 8979 O HOH A2765 27.601 8.194 27.050 1.00 0.00 O +HETATM 8980 H1 HOH A2765 26.859 8.500 27.573 1.00 0.00 H +HETATM 8981 H2 HOH A2765 27.485 8.616 26.199 1.00 0.00 H +HETATM 8982 O HOH A2766 25.384 6.720 24.457 1.00 0.00 O +HETATM 8983 H1 HOH A2766 25.055 6.217 23.712 1.00 0.00 H +HETATM 8984 H2 HOH A2766 26.028 6.144 24.870 1.00 0.00 H +HETATM 8985 O HOH A2767 20.228 5.133 24.436 1.00 0.00 O +HETATM 8986 H1 HOH A2767 19.729 5.883 24.758 1.00 0.00 H +HETATM 8987 H2 HOH A2767 20.527 4.687 25.229 1.00 0.00 H +HETATM 8988 O HOH A2768 25.019 5.648 19.847 1.00 0.00 O +HETATM 8989 H1 HOH A2768 24.673 5.742 20.734 1.00 0.00 H +HETATM 8990 H2 HOH A2768 24.456 6.205 19.309 1.00 0.00 H +HETATM 8991 O HOH A2769 23.717 7.054 17.868 1.00 0.00 O +HETATM 8992 H1 HOH A2769 23.120 6.609 17.266 1.00 0.00 H +HETATM 8993 H2 HOH A2769 24.442 7.345 17.315 1.00 0.00 H +HETATM 8994 O HOH A2770 19.789 12.224 31.321 1.00 0.00 O +HETATM 8995 H1 HOH A2770 19.366 11.568 31.875 1.00 0.00 H +HETATM 8996 H2 HOH A2770 20.021 12.931 31.923 1.00 0.00 H +HETATM 8997 O HOH A2771 25.087 9.197 27.767 1.00 0.00 O +HETATM 8998 H1 HOH A2771 24.872 8.716 28.566 1.00 0.00 H +HETATM 8999 H2 HOH A2771 24.647 10.041 27.870 1.00 0.00 H +HETATM 9000 O HOH A2772 22.146 8.513 29.831 1.00 0.00 O +HETATM 9001 H1 HOH A2772 22.219 9.380 30.229 1.00 0.00 H +HETATM 9002 H2 HOH A2772 23.017 8.130 29.930 1.00 0.00 H +HETATM 9003 O HOH A2773 20.961 9.550 21.635 1.00 0.00 O +HETATM 9004 H1 HOH A2773 20.268 9.837 21.040 1.00 0.00 H +HETATM 9005 H2 HOH A2773 21.680 9.291 21.058 1.00 0.00 H +HETATM 9006 O HOH A2774 30.957 10.812 25.998 1.00 0.00 O +HETATM 9007 H1 HOH A2774 31.701 11.013 25.431 1.00 0.00 H +HETATM 9008 H2 HOH A2774 30.472 10.134 25.527 1.00 0.00 H +HETATM 9009 O HOH A2775 27.425 10.577 30.358 1.00 0.00 O +HETATM 9010 H1 HOH A2775 27.337 9.632 30.483 1.00 0.00 H +HETATM 9011 H2 HOH A2775 28.008 10.666 29.604 1.00 0.00 H +HETATM 9012 O HOH A2776 29.597 6.624 19.147 1.00 0.00 O +HETATM 9013 H1 HOH A2776 29.840 7.419 18.672 1.00 0.00 H +HETATM 9014 H2 HOH A2776 28.822 6.299 18.688 1.00 0.00 H +HETATM 9015 O HOH A2777 19.571 11.079 23.399 1.00 0.00 O +HETATM 9016 H1 HOH A2777 20.056 10.453 22.862 1.00 0.00 H +HETATM 9017 H2 HOH A2777 19.341 10.590 24.189 1.00 0.00 H +HETATM 9018 O HOH A2778 19.449 8.529 30.507 1.00 0.00 O +HETATM 9019 H1 HOH A2778 20.356 8.580 30.206 1.00 0.00 H +HETATM 9020 H2 HOH A2778 19.401 7.699 30.982 1.00 0.00 H +HETATM 9021 O HOH A2779 23.066 10.239 33.675 1.00 0.00 O +HETATM 9022 H1 HOH A2779 22.645 10.394 32.829 1.00 0.00 H +HETATM 9023 H2 HOH A2779 23.515 9.401 33.570 1.00 0.00 H +HETATM 9024 O HOH A2780 27.525 11.665 32.837 1.00 0.00 O +HETATM 9025 H1 HOH A2780 27.438 11.264 31.972 1.00 0.00 H +HETATM 9026 H2 HOH A2780 26.624 11.830 33.116 1.00 0.00 H +HETATM 9027 O HOH A2781 30.448 8.891 17.727 1.00 0.00 O +HETATM 9028 H1 HOH A2781 30.545 8.717 16.791 1.00 0.00 H +HETATM 9029 H2 HOH A2781 31.325 9.142 18.016 1.00 0.00 H +HETATM 9030 O HOH A2782 32.295 10.984 30.092 1.00 0.00 O +HETATM 9031 H1 HOH A2782 31.754 11.751 29.907 1.00 0.00 H +HETATM 9032 H2 HOH A2782 32.662 10.739 29.243 1.00 0.00 H +HETATM 9033 O HOH A2783 32.789 14.750 21.230 1.00 0.00 O +HETATM 9034 H1 HOH A2783 33.349 15.055 21.943 1.00 0.00 H +HETATM 9035 H2 HOH A2783 32.604 13.836 21.444 1.00 0.00 H +HETATM 9036 O HOH A2784 28.676 12.690 24.915 1.00 0.00 O +HETATM 9037 H1 HOH A2784 29.563 12.425 25.155 1.00 0.00 H +HETATM 9038 H2 HOH A2784 28.779 13.570 24.551 1.00 0.00 H +HETATM 9039 O HOH A2785 16.356 6.785 17.459 1.00 0.00 O +HETATM 9040 H1 HOH A2785 17.255 7.039 17.250 1.00 0.00 H +HETATM 9041 H2 HOH A2785 16.225 7.086 18.357 1.00 0.00 H +HETATM 9042 O HOH A2786 24.415 9.711 21.763 1.00 0.00 O +HETATM 9043 H1 HOH A2786 24.276 10.604 22.080 1.00 0.00 H +HETATM 9044 H2 HOH A2786 23.903 9.164 22.358 1.00 0.00 H +HETATM 9045 O HOH A2787 25.634 14.006 29.182 1.00 0.00 O +HETATM 9046 H1 HOH A2787 26.244 14.529 29.704 1.00 0.00 H +HETATM 9047 H2 HOH A2787 26.182 13.596 28.514 1.00 0.00 H +HETATM 9048 O HOH A2788 27.072 12.641 27.155 1.00 0.00 O +HETATM 9049 H1 HOH A2788 27.661 12.070 27.649 1.00 0.00 H +HETATM 9050 H2 HOH A2788 27.567 12.872 26.368 1.00 0.00 H +HETATM 9051 O HOH A2789 31.121 14.208 17.938 1.00 0.00 O +HETATM 9052 H1 HOH A2789 31.107 13.423 18.487 1.00 0.00 H +HETATM 9053 H2 HOH A2789 31.025 13.877 17.045 1.00 0.00 H +HETATM 9054 O HOH A2790 28.856 13.721 31.600 1.00 0.00 O +HETATM 9055 H1 HOH A2790 28.196 14.408 31.503 1.00 0.00 H +HETATM 9056 H2 HOH A2790 28.431 13.056 32.142 1.00 0.00 H +HETATM 9057 O HOH A2791 31.218 12.034 19.498 1.00 0.00 O +HETATM 9058 H1 HOH A2791 31.436 12.189 20.417 1.00 0.00 H +HETATM 9059 H2 HOH A2791 31.823 11.346 19.220 1.00 0.00 H +HETATM 9060 O HOH A2792 17.525 15.662 30.579 1.00 0.00 O +HETATM 9061 H1 HOH A2792 17.458 14.844 30.086 1.00 0.00 H +HETATM 9062 H2 HOH A2792 16.935 16.264 30.125 1.00 0.00 H +HETATM 9063 O HOH A2793 25.622 14.510 34.844 1.00 0.00 O +HETATM 9064 H1 HOH A2793 25.344 13.717 34.384 1.00 0.00 H +HETATM 9065 H2 HOH A2793 25.356 15.227 34.268 1.00 0.00 H +HETATM 9066 O HOH A2794 19.078 10.006 19.798 1.00 0.00 O +HETATM 9067 H1 HOH A2794 18.357 10.616 19.644 1.00 0.00 H +HETATM 9068 H2 HOH A2794 19.540 9.966 18.960 1.00 0.00 H +HETATM 9069 O HOH A2795 27.673 4.371 28.484 1.00 0.00 O +HETATM 9070 H1 HOH A2795 27.562 4.650 27.575 1.00 0.00 H +HETATM 9071 H2 HOH A2795 26.793 4.418 28.858 1.00 0.00 H +HETATM 9072 O HOH A2796 31.618 5.132 20.218 1.00 0.00 O +HETATM 9073 H1 HOH A2796 31.122 4.354 20.474 1.00 0.00 H +HETATM 9074 H2 HOH A2796 30.973 5.699 19.796 1.00 0.00 H +HETATM 9075 O HOH A2797 23.659 5.933 22.208 1.00 0.00 O +HETATM 9076 H1 HOH A2797 22.866 5.405 22.118 1.00 0.00 H +HETATM 9077 H2 HOH A2797 23.353 6.765 22.568 1.00 0.00 H +HETATM 9078 O HOH A2798 24.687 7.466 29.839 1.00 0.00 O +HETATM 9079 H1 HOH A2798 25.511 7.719 30.255 1.00 0.00 H +HETATM 9080 H2 HOH A2798 24.788 6.531 29.659 1.00 0.00 H +HETATM 9081 O HOH A2799 23.971 3.364 18.738 1.00 0.00 O +HETATM 9082 H1 HOH A2799 24.423 4.110 19.133 1.00 0.00 H +HETATM 9083 H2 HOH A2799 23.550 2.922 19.475 1.00 0.00 H +HETATM 9084 O HOH A2800 31.359 3.441 31.650 1.00 0.00 O +HETATM 9085 H1 HOH A2800 31.387 2.486 31.586 1.00 0.00 H +HETATM 9086 H2 HOH A2800 31.109 3.733 30.773 1.00 0.00 H +HETATM 9087 O HOH A2801 29.510 8.957 24.614 1.00 0.00 O +HETATM 9088 H1 HOH A2801 28.568 9.114 24.558 1.00 0.00 H +HETATM 9089 H2 HOH A2801 29.599 8.006 24.540 1.00 0.00 H +HETATM 9090 O HOH A2802 20.850 9.351 17.762 1.00 0.00 O +HETATM 9091 H1 HOH A2802 21.501 9.266 18.458 1.00 0.00 H +HETATM 9092 H2 HOH A2802 21.341 9.693 17.015 1.00 0.00 H +HETATM 9093 O HOH A2803 19.008 7.348 17.339 1.00 0.00 O +HETATM 9094 H1 HOH A2803 19.332 6.601 17.841 1.00 0.00 H +HETATM 9095 H2 HOH A2803 19.632 8.050 17.525 1.00 0.00 H +HETATM 9096 O HOH A2804 32.061 15.468 26.377 1.00 0.00 O +HETATM 9097 H1 HOH A2804 31.820 16.276 25.923 1.00 0.00 H +HETATM 9098 H2 HOH A2804 32.865 15.689 26.847 1.00 0.00 H +HETATM 9099 O HOH A2805 18.405 14.907 21.830 1.00 0.00 O +HETATM 9100 H1 HOH A2805 17.523 15.182 21.582 1.00 0.00 H +HETATM 9101 H2 HOH A2805 18.913 14.974 21.021 1.00 0.00 H +HETATM 9102 O HOH A2806 19.135 17.939 32.732 1.00 0.00 O +HETATM 9103 H1 HOH A2806 19.663 17.733 31.961 1.00 0.00 H +HETATM 9104 H2 HOH A2806 18.642 18.721 32.483 1.00 0.00 H +HETATM 9105 O HOH A2807 28.064 13.627 35.860 1.00 0.00 O +HETATM 9106 H1 HOH A2807 27.296 14.014 35.439 1.00 0.00 H +HETATM 9107 H2 HOH A2807 27.868 12.691 35.901 1.00 0.00 H +HETATM 9108 O HOH A2808 31.539 15.449 33.232 1.00 0.00 O +HETATM 9109 H1 HOH A2808 31.352 15.808 32.364 1.00 0.00 H +HETATM 9110 H2 HOH A2808 31.017 15.984 33.830 1.00 0.00 H +HETATM 9111 O HOH A2809 30.345 15.958 21.484 1.00 0.00 O +HETATM 9112 H1 HOH A2809 29.808 15.749 20.720 1.00 0.00 H +HETATM 9113 H2 HOH A2809 31.160 15.477 21.342 1.00 0.00 H +HETATM 9114 O HOH A2810 18.839 10.060 32.735 1.00 0.00 O +HETATM 9115 H1 HOH A2810 19.229 9.441 33.352 1.00 0.00 H +HETATM 9116 H2 HOH A2810 18.879 9.612 31.890 1.00 0.00 H +HETATM 9117 O HOH A2811 23.784 13.192 31.047 1.00 0.00 O +HETATM 9118 H1 HOH A2811 23.298 14.008 31.170 1.00 0.00 H +HETATM 9119 H2 HOH A2811 24.431 13.399 30.372 1.00 0.00 H +HETATM 9120 O HOH A2812 26.595 9.776 18.521 1.00 0.00 O +HETATM 9121 H1 HOH A2812 26.635 9.490 19.434 1.00 0.00 H +HETATM 9122 H2 HOH A2812 27.366 10.333 18.410 1.00 0.00 H +HETATM 9123 O HOH A2813 31.703 12.863 34.107 1.00 0.00 O +HETATM 9124 H1 HOH A2813 32.262 12.389 33.491 1.00 0.00 H +HETATM 9125 H2 HOH A2813 31.584 13.725 33.706 1.00 0.00 H +HETATM 9126 O HOH A2814 19.882 8.092 34.334 1.00 0.00 O +HETATM 9127 H1 HOH A2814 19.523 8.006 35.217 1.00 0.00 H +HETATM 9128 H2 HOH A2814 20.805 7.855 34.426 1.00 0.00 H +HETATM 9129 O HOH A2815 22.779 8.900 19.670 1.00 0.00 O +HETATM 9130 H1 HOH A2815 23.520 9.215 20.188 1.00 0.00 H +HETATM 9131 H2 HOH A2815 23.156 8.239 19.089 1.00 0.00 H +HETATM 9132 O HOH A2816 22.263 4.816 29.567 1.00 0.00 O +HETATM 9133 H1 HOH A2816 22.049 4.660 30.487 1.00 0.00 H +HETATM 9134 H2 HOH A2816 21.896 5.680 29.379 1.00 0.00 H +HETATM 9135 O HOH A2817 26.068 7.923 16.622 1.00 0.00 O +HETATM 9136 H1 HOH A2817 26.817 7.889 16.027 1.00 0.00 H +HETATM 9137 H2 HOH A2817 26.290 8.612 17.248 1.00 0.00 H +HETATM 9138 O HOH A2818 29.942 10.610 33.655 1.00 0.00 O +HETATM 9139 H1 HOH A2818 30.486 11.342 33.945 1.00 0.00 H +HETATM 9140 H2 HOH A2818 29.074 10.992 33.525 1.00 0.00 H +HETATM 9141 O HOH A2819 30.394 7.868 33.978 1.00 0.00 O +HETATM 9142 H1 HOH A2819 31.024 7.681 33.283 1.00 0.00 H +HETATM 9143 H2 HOH A2819 30.257 8.814 33.929 1.00 0.00 H +HETATM 9144 O HOH A2820 23.487 11.434 27.587 1.00 0.00 O +HETATM 9145 H1 HOH A2820 23.553 12.358 27.829 1.00 0.00 H +HETATM 9146 H2 HOH A2820 22.578 11.324 27.310 1.00 0.00 H +HETATM 9147 O HOH A2821 27.167 7.864 30.876 1.00 0.00 O +HETATM 9148 H1 HOH A2821 26.960 7.322 31.637 1.00 0.00 H +HETATM 9149 H2 HOH A2821 28.032 7.565 30.596 1.00 0.00 H +HETATM 9150 O HOH A2822 30.415 9.381 31.253 1.00 0.00 O +HETATM 9151 H1 HOH A2822 31.090 9.905 30.821 1.00 0.00 H +HETATM 9152 H2 HOH A2822 30.214 9.863 32.055 1.00 0.00 H +HETATM 9153 O HOH A2823 22.156 5.543 16.081 1.00 0.00 O +HETATM 9154 H1 HOH A2823 21.927 4.749 16.563 1.00 0.00 H +HETATM 9155 H2 HOH A2823 22.429 5.230 15.219 1.00 0.00 H +HETATM 9156 O HOH A2824 24.442 4.364 32.272 1.00 0.00 O +HETATM 9157 H1 HOH A2824 24.518 3.751 33.004 1.00 0.00 H +HETATM 9158 H2 HOH A2824 23.505 4.551 32.212 1.00 0.00 H +HETATM 9159 O HOH A2825 26.579 5.974 32.776 1.00 0.00 O +HETATM 9160 H1 HOH A2825 25.884 5.336 32.617 1.00 0.00 H +HETATM 9161 H2 HOH A2825 27.389 5.492 32.611 1.00 0.00 H +HETATM 9162 O HOH A2826 21.567 3.210 17.381 1.00 0.00 O +HETATM 9163 H1 HOH A2826 21.492 2.281 17.163 1.00 0.00 H +HETATM 9164 H2 HOH A2826 22.369 3.269 17.901 1.00 0.00 H +HETATM 9165 O HOH A2827 18.162 14.639 24.606 1.00 0.00 O +HETATM 9166 H1 HOH A2827 18.311 14.658 23.661 1.00 0.00 H +HETATM 9167 H2 HOH A2827 19.002 14.898 24.986 1.00 0.00 H +HETATM 9168 O HOH A2828 18.144 19.454 29.876 1.00 0.00 O +HETATM 9169 H1 HOH A2828 17.920 19.828 30.728 1.00 0.00 H +HETATM 9170 H2 HOH A2828 17.420 18.860 29.677 1.00 0.00 H +HETATM 9171 O HOH A2829 31.339 16.918 30.877 1.00 0.00 O +HETATM 9172 H1 HOH A2829 30.599 17.521 30.801 1.00 0.00 H +HETATM 9173 H2 HOH A2829 31.206 16.286 30.170 1.00 0.00 H +HETATM 9174 O HOH A2830 33.875 13.702 17.932 1.00 0.00 O +HETATM 9175 H1 HOH A2830 32.990 14.038 18.071 1.00 0.00 H +HETATM 9176 H2 HOH A2830 34.359 14.444 17.569 1.00 0.00 H +HETATM 9177 O HOH A2831 33.020 10.076 18.681 1.00 0.00 O +HETATM 9178 H1 HOH A2831 33.805 10.514 19.010 1.00 0.00 H +HETATM 9179 H2 HOH A2831 32.734 9.522 19.407 1.00 0.00 H +HETATM 9180 O HOH A2832 16.505 8.743 23.353 1.00 0.00 O +HETATM 9181 H1 HOH A2832 15.734 8.613 22.801 1.00 0.00 H +HETATM 9182 H2 HOH A2832 17.242 8.490 22.798 1.00 0.00 H +HETATM 9183 O HOH A2833 33.279 10.863 24.532 1.00 0.00 O +HETATM 9184 H1 HOH A2833 33.614 10.135 24.008 1.00 0.00 H +HETATM 9185 H2 HOH A2833 33.917 11.565 24.401 1.00 0.00 H +HETATM 9186 O HOH A2834 30.551 12.966 29.675 1.00 0.00 O +HETATM 9187 H1 HOH A2834 29.978 13.157 30.418 1.00 0.00 H +HETATM 9188 H2 HOH A2834 30.718 13.820 29.276 1.00 0.00 H +HETATM 9189 O HOH A2835 34.043 11.434 16.450 1.00 0.00 O +HETATM 9190 H1 HOH A2835 34.056 12.218 16.999 1.00 0.00 H +HETATM 9191 H2 HOH A2835 33.612 10.771 16.990 1.00 0.00 H +HETATM 9192 O HOH A2836 31.989 8.843 20.771 1.00 0.00 O +HETATM 9193 H1 HOH A2836 32.228 8.090 21.311 1.00 0.00 H +HETATM 9194 H2 HOH A2836 31.312 9.294 21.274 1.00 0.00 H +HETATM 9195 O HOH A2837 18.055 9.463 28.316 1.00 0.00 O +HETATM 9196 H1 HOH A2837 18.434 9.140 29.133 1.00 0.00 H +HETATM 9197 H2 HOH A2837 17.187 9.783 28.564 1.00 0.00 H +HETATM 9198 O HOH A2838 32.540 7.296 32.146 1.00 0.00 O +HETATM 9199 H1 HOH A2838 32.474 7.446 31.203 1.00 0.00 H +HETATM 9200 H2 HOH A2838 33.290 7.823 32.420 1.00 0.00 H +HETATM 9201 O HOH A2839 19.459 6.401 32.204 1.00 0.00 O +HETATM 9202 H1 HOH A2839 18.574 6.039 32.250 1.00 0.00 H +HETATM 9203 H2 HOH A2839 19.541 6.933 32.996 1.00 0.00 H +HETATM 9204 O HOH A2840 16.248 5.154 20.845 1.00 0.00 O +HETATM 9205 H1 HOH A2840 15.766 4.712 20.146 1.00 0.00 H +HETATM 9206 H2 HOH A2840 15.568 5.557 21.386 1.00 0.00 H +HETATM 9207 O HOH A2841 30.203 7.494 27.811 1.00 0.00 O +HETATM 9208 H1 HOH A2841 29.381 7.843 27.467 1.00 0.00 H +HETATM 9209 H2 HOH A2841 30.484 6.853 27.158 1.00 0.00 H +HETATM 9210 O HOH A2842 32.558 7.795 29.343 1.00 0.00 O +HETATM 9211 H1 HOH A2842 31.729 7.674 28.879 1.00 0.00 H +HETATM 9212 H2 HOH A2842 32.878 8.646 29.043 1.00 0.00 H +HETATM 9213 O HOH A2843 19.194 4.597 18.028 1.00 0.00 O +HETATM 9214 H1 HOH A2843 19.941 4.051 17.784 1.00 0.00 H +HETATM 9215 H2 HOH A2843 18.447 4.192 17.588 1.00 0.00 H +HETATM 9216 O HOH A2844 32.661 6.682 22.272 1.00 0.00 O +HETATM 9217 H1 HOH A2844 32.438 6.151 23.037 1.00 0.00 H +HETATM 9218 H2 HOH A2844 32.447 6.125 21.524 1.00 0.00 H +HETATM 9219 O HOH A2845 31.965 4.952 24.250 1.00 0.00 O +HETATM 9220 H1 HOH A2845 31.832 4.969 25.198 1.00 0.00 H +HETATM 9221 H2 HOH A2845 32.815 4.528 24.135 1.00 0.00 H +HETATM 9222 O HOH A2846 34.537 4.098 23.948 1.00 0.00 O +HETATM 9223 H1 HOH A2846 35.041 3.638 23.277 1.00 0.00 H +HETATM 9224 H2 HOH A2846 35.198 4.531 24.489 1.00 0.00 H +HETATM 9225 O HOH A2847 32.837 18.037 22.969 1.00 0.00 O +HETATM 9226 H1 HOH A2847 32.387 18.001 23.813 1.00 0.00 H +HETATM 9227 H2 HOH A2847 33.455 17.306 22.996 1.00 0.00 H +HETATM 9228 O HOH A2848 20.383 14.159 33.169 1.00 0.00 O +HETATM 9229 H1 HOH A2848 20.554 13.932 34.083 1.00 0.00 H +HETATM 9230 H2 HOH A2848 19.608 14.720 33.202 1.00 0.00 H +HETATM 9231 O HOH A2849 23.240 14.211 27.894 1.00 0.00 O +HETATM 9232 H1 HOH A2849 23.249 14.885 27.214 1.00 0.00 H +HETATM 9233 H2 HOH A2849 24.083 14.306 28.336 1.00 0.00 H +HETATM 9234 O HOH A2850 32.993 18.432 29.065 1.00 0.00 O +HETATM 9235 H1 HOH A2850 32.370 19.146 28.929 1.00 0.00 H +HETATM 9236 H2 HOH A2850 32.652 17.958 29.823 1.00 0.00 H +HETATM 9237 O HOH A2851 20.112 16.606 30.413 1.00 0.00 O +HETATM 9238 H1 HOH A2851 19.228 16.252 30.506 1.00 0.00 H +HETATM 9239 H2 HOH A2851 20.210 16.760 29.473 1.00 0.00 H +HETATM 9240 O HOH A2852 31.442 17.821 25.292 1.00 0.00 O +HETATM 9241 H1 HOH A2852 31.759 18.671 25.597 1.00 0.00 H +HETATM 9242 H2 HOH A2852 30.498 17.942 25.185 1.00 0.00 H +HETATM 9243 O HOH A2853 19.936 16.574 27.612 1.00 0.00 O +HETATM 9244 H1 HOH A2853 19.719 17.468 27.348 1.00 0.00 H +HETATM 9245 H2 HOH A2853 20.186 16.138 26.797 1.00 0.00 H +HETATM 9246 O HOH A2854 23.181 16.251 26.022 1.00 0.00 O +HETATM 9247 H1 HOH A2854 23.636 16.255 25.180 1.00 0.00 H +HETATM 9248 H2 HOH A2854 23.557 16.989 26.502 1.00 0.00 H +HETATM 9249 O HOH A2855 33.545 17.057 20.008 1.00 0.00 O +HETATM 9250 H1 HOH A2855 33.272 16.191 20.310 1.00 0.00 H +HETATM 9251 H2 HOH A2855 32.764 17.601 20.103 1.00 0.00 H +HETATM 9252 O HOH A2856 34.051 17.852 34.785 1.00 0.00 O +HETATM 9253 H1 HOH A2856 34.745 18.134 35.381 1.00 0.00 H +HETATM 9254 H2 HOH A2856 33.257 18.261 35.130 1.00 0.00 H +HETATM 9255 O HOH A2857 29.818 8.520 5.359 1.00 0.00 O +HETATM 9256 H1 HOH A2857 30.205 7.935 4.708 1.00 0.00 H +HETATM 9257 H2 HOH A2857 28.941 8.706 5.022 1.00 0.00 H +HETATM 9258 O HOH A2858 26.062 10.906 7.645 1.00 0.00 O +HETATM 9259 H1 HOH A2858 25.837 10.403 8.427 1.00 0.00 H +HETATM 9260 H2 HOH A2858 25.651 10.426 6.925 1.00 0.00 H +HETATM 9261 O HOH A2859 21.587 11.580 8.814 1.00 0.00 O +HETATM 9262 H1 HOH A2859 21.268 11.521 9.715 1.00 0.00 H +HETATM 9263 H2 HOH A2859 22.019 12.433 8.768 1.00 0.00 H +HETATM 9264 O HOH A2860 30.694 12.688 5.171 1.00 0.00 O +HETATM 9265 H1 HOH A2860 29.960 12.429 5.728 1.00 0.00 H +HETATM 9266 H2 HOH A2860 31.466 12.581 5.727 1.00 0.00 H +HETATM 9267 O HOH A2861 20.647 15.272 9.487 1.00 0.00 O +HETATM 9268 H1 HOH A2861 21.473 14.891 9.190 1.00 0.00 H +HETATM 9269 H2 HOH A2861 20.710 16.197 9.248 1.00 0.00 H +HETATM 9270 O HOH A2862 16.587 8.285 8.054 1.00 0.00 O +HETATM 9271 H1 HOH A2862 17.341 7.796 8.384 1.00 0.00 H +HETATM 9272 H2 HOH A2862 16.945 8.838 7.360 1.00 0.00 H +HETATM 9273 O HOH A2863 27.169 16.825 5.935 1.00 0.00 O +HETATM 9274 H1 HOH A2863 26.318 17.045 5.555 1.00 0.00 H +HETATM 9275 H2 HOH A2863 27.787 17.402 5.487 1.00 0.00 H +HETATM 9276 O HOH A2864 25.441 13.541 8.209 1.00 0.00 O +HETATM 9277 H1 HOH A2864 25.606 12.628 7.976 1.00 0.00 H +HETATM 9278 H2 HOH A2864 26.212 13.803 8.713 1.00 0.00 H +HETATM 9279 O HOH A2865 28.581 4.806 7.738 1.00 0.00 O +HETATM 9280 H1 HOH A2865 28.789 4.446 8.600 1.00 0.00 H +HETATM 9281 H2 HOH A2865 29.010 5.661 7.725 1.00 0.00 H +HETATM 9282 O HOH A2866 22.569 5.542 3.970 1.00 0.00 O +HETATM 9283 H1 HOH A2866 21.794 5.810 4.464 1.00 0.00 H +HETATM 9284 H2 HOH A2866 22.248 5.404 3.079 1.00 0.00 H +HETATM 9285 O HOH A2867 18.860 6.925 9.079 1.00 0.00 O +HETATM 9286 H1 HOH A2867 19.801 6.865 9.245 1.00 0.00 H +HETATM 9287 H2 HOH A2867 18.462 6.372 9.751 1.00 0.00 H +HETATM 9288 O HOH A2868 23.776 7.291 8.415 1.00 0.00 O +HETATM 9289 H1 HOH A2868 24.184 8.052 8.829 1.00 0.00 H +HETATM 9290 H2 HOH A2868 24.507 6.705 8.219 1.00 0.00 H +HETATM 9291 O HOH A2869 33.954 5.833 10.635 1.00 0.00 O +HETATM 9292 H1 HOH A2869 33.444 6.628 10.788 1.00 0.00 H +HETATM 9293 H2 HOH A2869 34.756 5.961 11.141 1.00 0.00 H +HETATM 9294 O HOH A2870 26.867 11.999 4.236 1.00 0.00 O +HETATM 9295 H1 HOH A2870 25.916 11.913 4.290 1.00 0.00 H +HETATM 9296 H2 HOH A2870 27.014 12.931 4.073 1.00 0.00 H +HETATM 9297 O HOH A2871 20.891 11.947 11.450 1.00 0.00 O +HETATM 9298 H1 HOH A2871 20.020 12.226 11.735 1.00 0.00 H +HETATM 9299 H2 HOH A2871 21.472 12.652 11.735 1.00 0.00 H +HETATM 9300 O HOH A2872 29.724 7.282 7.818 1.00 0.00 O +HETATM 9301 H1 HOH A2872 30.625 7.017 8.005 1.00 0.00 H +HETATM 9302 H2 HOH A2872 29.781 7.748 6.984 1.00 0.00 H +HETATM 9303 O HOH A2873 20.677 3.901 9.616 1.00 0.00 O +HETATM 9304 H1 HOH A2873 21.055 4.778 9.676 1.00 0.00 H +HETATM 9305 H2 HOH A2873 20.601 3.610 10.525 1.00 0.00 H +HETATM 9306 O HOH A2874 22.128 14.256 12.315 1.00 0.00 O +HETATM 9307 H1 HOH A2874 22.729 14.775 11.781 1.00 0.00 H +HETATM 9308 H2 HOH A2874 21.360 14.817 12.423 1.00 0.00 H +HETATM 9309 O HOH A2875 31.288 13.706 9.698 1.00 0.00 O +HETATM 9310 H1 HOH A2875 31.375 14.418 10.332 1.00 0.00 H +HETATM 9311 H2 HOH A2875 31.767 14.011 8.927 1.00 0.00 H +HETATM 9312 O HOH A2876 31.825 5.485 8.869 1.00 0.00 O +HETATM 9313 H1 HOH A2876 31.159 4.915 9.252 1.00 0.00 H +HETATM 9314 H2 HOH A2876 32.554 5.453 9.488 1.00 0.00 H +HETATM 9315 O HOH A2877 28.948 15.749 7.683 1.00 0.00 O +HETATM 9316 H1 HOH A2877 29.753 15.914 7.192 1.00 0.00 H +HETATM 9317 H2 HOH A2877 28.247 16.033 7.096 1.00 0.00 H +HETATM 9318 O HOH A2878 31.390 14.952 3.828 1.00 0.00 O +HETATM 9319 H1 HOH A2878 30.600 15.263 3.386 1.00 0.00 H +HETATM 9320 H2 HOH A2878 31.137 14.111 4.209 1.00 0.00 H +HETATM 9321 O HOH A2879 29.473 11.731 9.166 1.00 0.00 O +HETATM 9322 H1 HOH A2879 29.334 11.640 8.223 1.00 0.00 H +HETATM 9323 H2 HOH A2879 30.230 12.312 9.241 1.00 0.00 H +HETATM 9324 O HOH A2880 27.189 9.224 4.507 1.00 0.00 O +HETATM 9325 H1 HOH A2880 26.332 9.263 4.931 1.00 0.00 H +HETATM 9326 H2 HOH A2880 27.346 10.117 4.200 1.00 0.00 H +HETATM 9327 O HOH A2881 33.030 9.789 9.126 1.00 0.00 O +HETATM 9328 H1 HOH A2881 32.506 9.799 8.325 1.00 0.00 H +HETATM 9329 H2 HOH A2881 33.859 9.387 8.865 1.00 0.00 H +HETATM 9330 O HOH A2882 31.484 10.821 3.256 1.00 0.00 O +HETATM 9331 H1 HOH A2882 30.785 10.923 2.610 1.00 0.00 H +HETATM 9332 H2 HOH A2882 31.273 11.457 3.940 1.00 0.00 H +HETATM 9333 O HOH A2883 29.641 7.703 11.344 1.00 0.00 O +HETATM 9334 H1 HOH A2883 29.542 8.643 11.493 1.00 0.00 H +HETATM 9335 H2 HOH A2883 28.920 7.476 10.757 1.00 0.00 H +HETATM 9336 O HOH A2884 22.311 8.064 6.203 1.00 0.00 O +HETATM 9337 H1 HOH A2884 21.643 7.436 5.929 1.00 0.00 H +HETATM 9338 H2 HOH A2884 22.693 7.678 6.992 1.00 0.00 H +HETATM 9339 O HOH A2885 22.772 14.012 8.295 1.00 0.00 O +HETATM 9340 H1 HOH A2885 22.607 13.896 7.359 1.00 0.00 H +HETATM 9341 H2 HOH A2885 23.723 13.941 8.380 1.00 0.00 H +HETATM 9342 O HOH A2886 21.490 6.514 9.689 1.00 0.00 O +HETATM 9343 H1 HOH A2886 22.230 6.783 9.145 1.00 0.00 H +HETATM 9344 H2 HOH A2886 21.791 6.653 10.587 1.00 0.00 H +HETATM 9345 O HOH A2887 31.304 15.592 11.655 1.00 0.00 O +HETATM 9346 H1 HOH A2887 30.783 16.188 11.116 1.00 0.00 H +HETATM 9347 H2 HOH A2887 30.822 15.532 12.480 1.00 0.00 H +HETATM 9348 O HOH A2888 22.676 12.518 14.439 1.00 0.00 O +HETATM 9349 H1 HOH A2888 22.797 13.174 15.125 1.00 0.00 H +HETATM 9350 H2 HOH A2888 22.578 13.028 13.635 1.00 0.00 H +HETATM 9351 O HOH A2889 21.475 9.418 12.292 1.00 0.00 O +HETATM 9352 H1 HOH A2889 21.252 10.283 11.949 1.00 0.00 H +HETATM 9353 H2 HOH A2889 20.669 9.110 12.708 1.00 0.00 H +HETATM 9354 O HOH A2890 27.144 14.684 3.988 1.00 0.00 O +HETATM 9355 H1 HOH A2890 27.886 15.101 3.550 1.00 0.00 H +HETATM 9356 H2 HOH A2890 27.041 15.175 4.804 1.00 0.00 H +HETATM 9357 O HOH A2891 17.680 6.961 4.892 1.00 0.00 O +HETATM 9358 H1 HOH A2891 17.293 6.220 5.359 1.00 0.00 H +HETATM 9359 H2 HOH A2891 16.930 7.438 4.537 1.00 0.00 H +HETATM 9360 O HOH A2892 35.187 15.825 16.924 1.00 0.00 O +HETATM 9361 H1 HOH A2892 35.681 16.165 17.671 1.00 0.00 H +HETATM 9362 H2 HOH A2892 35.824 15.794 16.210 1.00 0.00 H +HETATM 9363 O HOH A2893 17.144 11.448 10.502 1.00 0.00 O +HETATM 9364 H1 HOH A2893 17.268 11.619 9.568 1.00 0.00 H +HETATM 9365 H2 HOH A2893 17.639 10.645 10.666 1.00 0.00 H +HETATM 9366 O HOH A2894 19.092 13.772 7.818 1.00 0.00 O +HETATM 9367 H1 HOH A2894 19.549 13.797 6.978 1.00 0.00 H +HETATM 9368 H2 HOH A2894 19.670 14.240 8.420 1.00 0.00 H +HETATM 9369 O HOH A2895 33.590 13.281 14.448 1.00 0.00 O +HETATM 9370 H1 HOH A2895 33.913 12.712 15.147 1.00 0.00 H +HETATM 9371 H2 HOH A2895 33.520 12.708 13.685 1.00 0.00 H +HETATM 9372 O HOH A2896 26.896 16.725 13.054 1.00 0.00 O +HETATM 9373 H1 HOH A2896 26.946 15.892 13.522 1.00 0.00 H +HETATM 9374 H2 HOH A2896 26.228 17.225 13.524 1.00 0.00 H +HETATM 9375 O HOH A2897 22.682 16.058 5.762 1.00 0.00 O +HETATM 9376 H1 HOH A2897 22.637 15.114 5.614 1.00 0.00 H +HETATM 9377 H2 HOH A2897 21.767 16.337 5.812 1.00 0.00 H +HETATM 9378 O HOH A2898 29.118 16.206 2.867 1.00 0.00 O +HETATM 9379 H1 HOH A2898 29.013 16.573 1.989 1.00 0.00 H +HETATM 9380 H2 HOH A2898 29.100 16.966 3.449 1.00 0.00 H +HETATM 9381 O HOH A2899 34.090 6.723 14.945 1.00 0.00 O +HETATM 9382 H1 HOH A2899 33.713 7.541 14.619 1.00 0.00 H +HETATM 9383 H2 HOH A2899 33.686 6.042 14.406 1.00 0.00 H +HETATM 9384 O HOH A2900 18.478 12.923 12.351 1.00 0.00 O +HETATM 9385 H1 HOH A2900 17.877 12.476 11.756 1.00 0.00 H +HETATM 9386 H2 HOH A2900 18.249 12.589 13.218 1.00 0.00 H +HETATM 9387 O HOH A2901 26.541 4.427 11.671 1.00 0.00 O +HETATM 9388 H1 HOH A2901 26.003 4.094 12.389 1.00 0.00 H +HETATM 9389 H2 HOH A2901 26.062 4.183 10.879 1.00 0.00 H +HETATM 9390 O HOH A2902 30.340 5.386 12.629 1.00 0.00 O +HETATM 9391 H1 HOH A2902 29.650 5.238 13.276 1.00 0.00 H +HETATM 9392 H2 HOH A2902 30.162 6.260 12.283 1.00 0.00 H +HETATM 9393 O HOH A2903 28.143 7.627 14.904 1.00 0.00 O +HETATM 9394 H1 HOH A2903 28.171 6.708 14.637 1.00 0.00 H +HETATM 9395 H2 HOH A2903 29.063 7.879 14.992 1.00 0.00 H +HETATM 9396 O HOH A2904 20.339 6.288 5.353 1.00 0.00 O +HETATM 9397 H1 HOH A2904 20.110 5.630 6.010 1.00 0.00 H +HETATM 9398 H2 HOH A2904 19.496 6.606 5.029 1.00 0.00 H +HETATM 9399 O HOH A2905 27.308 6.465 4.379 1.00 0.00 O +HETATM 9400 H1 HOH A2905 27.220 7.416 4.323 1.00 0.00 H +HETATM 9401 H2 HOH A2905 26.433 6.157 4.616 1.00 0.00 H +HETATM 9402 O HOH A2906 24.377 8.484 14.489 1.00 0.00 O +HETATM 9403 H1 HOH A2906 24.628 7.816 13.850 1.00 0.00 H +HETATM 9404 H2 HOH A2906 24.939 8.315 15.245 1.00 0.00 H +HETATM 9405 O HOH A2907 29.543 5.128 5.070 1.00 0.00 O +HETATM 9406 H1 HOH A2907 28.752 5.548 4.733 1.00 0.00 H +HETATM 9407 H2 HOH A2907 29.271 4.735 5.899 1.00 0.00 H +HETATM 9408 O HOH A2908 20.356 3.221 12.326 1.00 0.00 O +HETATM 9409 H1 HOH A2908 19.587 3.642 12.711 1.00 0.00 H +HETATM 9410 H2 HOH A2908 20.147 2.287 12.334 1.00 0.00 H +HETATM 9411 O HOH A2909 25.691 3.911 16.532 1.00 0.00 O +HETATM 9412 H1 HOH A2909 25.081 3.555 17.178 1.00 0.00 H +HETATM 9413 H2 HOH A2909 26.315 4.421 17.048 1.00 0.00 H +HETATM 9414 O HOH A2910 27.570 7.431 9.489 1.00 0.00 O +HETATM 9415 H1 HOH A2910 26.925 6.921 8.999 1.00 0.00 H +HETATM 9416 H2 HOH A2910 28.308 7.525 8.886 1.00 0.00 H +HETATM 9417 O HOH A2911 26.029 5.813 7.723 1.00 0.00 O +HETATM 9418 H1 HOH A2911 25.632 5.678 6.862 1.00 0.00 H +HETATM 9419 H2 HOH A2911 26.864 5.348 7.676 1.00 0.00 H +HETATM 9420 O HOH A2912 19.369 4.740 7.362 1.00 0.00 O +HETATM 9421 H1 HOH A2912 19.095 5.501 7.874 1.00 0.00 H +HETATM 9422 H2 HOH A2912 19.821 4.178 7.991 1.00 0.00 H +HETATM 9423 O HOH A2913 17.833 11.922 14.815 1.00 0.00 O +HETATM 9424 H1 HOH A2913 17.749 10.972 14.897 1.00 0.00 H +HETATM 9425 H2 HOH A2913 18.249 12.196 15.633 1.00 0.00 H +HETATM 9426 O HOH A2914 25.348 9.216 9.667 1.00 0.00 O +HETATM 9427 H1 HOH A2914 26.156 8.773 9.927 1.00 0.00 H +HETATM 9428 H2 HOH A2914 24.970 9.526 10.490 1.00 0.00 H +HETATM 9429 O HOH A2915 22.634 6.916 12.111 1.00 0.00 O +HETATM 9430 H1 HOH A2915 22.299 7.804 12.238 1.00 0.00 H +HETATM 9431 H2 HOH A2915 23.586 7.015 12.125 1.00 0.00 H +HETATM 9432 O HOH A2916 32.892 12.064 6.592 1.00 0.00 O +HETATM 9433 H1 HOH A2916 33.849 12.059 6.615 1.00 0.00 H +HETATM 9434 H2 HOH A2916 32.648 11.138 6.596 1.00 0.00 H +HETATM 9435 O HOH A2917 26.773 11.462 14.264 1.00 0.00 O +HETATM 9436 H1 HOH A2917 26.601 10.757 13.639 1.00 0.00 H +HETATM 9437 H2 HOH A2917 26.152 11.307 14.976 1.00 0.00 H +HETATM 9438 O HOH A2918 22.320 10.777 6.351 1.00 0.00 O +HETATM 9439 H1 HOH A2918 22.145 9.840 6.255 1.00 0.00 H +HETATM 9440 H2 HOH A2918 22.026 10.985 7.238 1.00 0.00 H +HETATM 9441 O HOH A2919 19.153 8.367 13.319 1.00 0.00 O +HETATM 9442 H1 HOH A2919 18.489 8.760 13.886 1.00 0.00 H +HETATM 9443 H2 HOH A2919 19.428 7.578 13.785 1.00 0.00 H +HETATM 9444 O HOH A2920 22.583 10.152 15.786 1.00 0.00 O +HETATM 9445 H1 HOH A2920 22.492 10.950 15.266 1.00 0.00 H +HETATM 9446 H2 HOH A2920 23.024 9.535 15.202 1.00 0.00 H +HETATM 9447 O HOH A2921 27.036 14.220 14.275 1.00 0.00 O +HETATM 9448 H1 HOH A2921 26.935 13.298 14.036 1.00 0.00 H +HETATM 9449 H2 HOH A2921 26.594 14.298 15.120 1.00 0.00 H +HETATM 9450 O HOH A2922 33.067 11.431 12.563 1.00 0.00 O +HETATM 9451 H1 HOH A2922 32.176 11.750 12.421 1.00 0.00 H +HETATM 9452 H2 HOH A2922 33.527 11.633 11.748 1.00 0.00 H +HETATM 9453 O HOH A2923 28.412 11.827 6.541 1.00 0.00 O +HETATM 9454 H1 HOH A2923 28.019 11.909 5.672 1.00 0.00 H +HETATM 9455 H2 HOH A2923 27.706 11.492 7.093 1.00 0.00 H +HETATM 9456 O HOH A2924 25.220 15.946 2.381 1.00 0.00 O +HETATM 9457 H1 HOH A2924 25.818 15.334 2.809 1.00 0.00 H +HETATM 9458 H2 HOH A2924 25.010 15.530 1.545 1.00 0.00 H +HETATM 9459 O HOH A2925 24.695 9.593 5.626 1.00 0.00 O +HETATM 9460 H1 HOH A2925 24.003 10.240 5.767 1.00 0.00 H +HETATM 9461 H2 HOH A2925 24.241 8.751 5.637 1.00 0.00 H +HETATM 9462 O HOH A2926 26.307 15.978 10.506 1.00 0.00 O +HETATM 9463 H1 HOH A2926 26.603 16.262 11.371 1.00 0.00 H +HETATM 9464 H2 HOH A2926 26.876 15.239 10.289 1.00 0.00 H +HETATM 9465 O HOH A2927 27.853 13.979 9.483 1.00 0.00 O +HETATM 9466 H1 HOH A2927 28.348 13.161 9.528 1.00 0.00 H +HETATM 9467 H2 HOH A2927 28.356 14.531 8.884 1.00 0.00 H +HETATM 9468 O HOH A2928 29.634 14.951 13.793 1.00 0.00 O +HETATM 9469 H1 HOH A2928 29.636 15.747 14.325 1.00 0.00 H +HETATM 9470 H2 HOH A2928 28.725 14.653 13.811 1.00 0.00 H +HETATM 9471 O HOH A2929 25.574 13.772 16.613 1.00 0.00 O +HETATM 9472 H1 HOH A2929 25.393 12.835 16.542 1.00 0.00 H +HETATM 9473 H2 HOH A2929 24.715 14.188 16.530 1.00 0.00 H +HETATM 9474 O HOH A2930 29.131 4.321 10.387 1.00 0.00 O +HETATM 9475 H1 HOH A2930 29.708 4.557 11.114 1.00 0.00 H +HETATM 9476 H2 HOH A2930 28.261 4.264 10.781 1.00 0.00 H +HETATM 9477 O HOH A2931 24.942 5.302 5.238 1.00 0.00 O +HETATM 9478 H1 HOH A2931 25.062 4.370 5.060 1.00 0.00 H +HETATM 9479 H2 HOH A2931 24.101 5.518 4.836 1.00 0.00 H +HETATM 9480 O HOH A2932 25.358 6.989 12.369 1.00 0.00 O +HETATM 9481 H1 HOH A2932 25.960 7.732 12.342 1.00 0.00 H +HETATM 9482 H2 HOH A2932 25.878 6.247 12.061 1.00 0.00 H +HETATM 9483 O HOH A2933 24.823 17.312 4.715 1.00 0.00 O +HETATM 9484 H1 HOH A2933 24.905 17.027 3.805 1.00 0.00 H +HETATM 9485 H2 HOH A2933 24.032 16.876 5.032 1.00 0.00 H +HETATM 9486 O HOH A2934 32.982 4.997 13.193 1.00 0.00 O +HETATM 9487 H1 HOH A2934 32.032 5.040 13.082 1.00 0.00 H +HETATM 9488 H2 HOH A2934 33.326 4.982 12.300 1.00 0.00 H +HETATM 9489 O HOH A2935 32.053 9.489 6.593 1.00 0.00 O +HETATM 9490 H1 HOH A2935 31.229 9.349 6.126 1.00 0.00 H +HETATM 9491 H2 HOH A2935 32.460 8.623 6.627 1.00 0.00 H +HETATM 9492 O HOH A2936 32.709 15.141 7.835 1.00 0.00 O +HETATM 9493 H1 HOH A2936 33.478 14.698 7.477 1.00 0.00 H +HETATM 9494 H2 HOH A2936 33.066 15.790 8.441 1.00 0.00 H +HETATM 9495 O HOH A2937 20.867 17.985 8.927 1.00 0.00 O +HETATM 9496 H1 HOH A2937 21.735 17.722 8.622 1.00 0.00 H +HETATM 9497 H2 HOH A2937 20.985 18.881 9.242 1.00 0.00 H +HETATM 9498 O HOH A2938 19.516 13.486 5.001 1.00 0.00 O +HETATM 9499 H1 HOH A2938 19.110 12.833 4.432 1.00 0.00 H +HETATM 9500 H2 HOH A2938 18.934 14.244 4.950 1.00 0.00 H +HETATM 9501 O HOH A2939 27.216 13.471 18.823 1.00 0.00 O +HETATM 9502 H1 HOH A2939 26.627 13.635 18.087 1.00 0.00 H +HETATM 9503 H2 HOH A2939 27.667 12.659 18.592 1.00 0.00 H +HETATM 9504 O HOH A2940 29.311 17.049 15.440 1.00 0.00 O +HETATM 9505 H1 HOH A2940 29.016 17.051 16.351 1.00 0.00 H +HETATM 9506 H2 HOH A2940 29.139 17.939 15.131 1.00 0.00 H +HETATM 9507 O HOH A2941 17.193 9.257 14.999 1.00 0.00 O +HETATM 9508 H1 HOH A2941 16.395 8.806 14.723 1.00 0.00 H +HETATM 9509 H2 HOH A2941 17.082 9.385 15.941 1.00 0.00 H +HETATM 9510 O HOH A2942 25.144 11.074 16.503 1.00 0.00 O +HETATM 9511 H1 HOH A2942 24.231 10.792 16.432 1.00 0.00 H +HETATM 9512 H2 HOH A2942 25.469 10.636 17.290 1.00 0.00 H +HETATM 9513 O HOH A2943 30.995 13.262 15.409 1.00 0.00 O +HETATM 9514 H1 HOH A2943 31.888 13.242 15.063 1.00 0.00 H +HETATM 9515 H2 HOH A2943 30.541 13.903 14.862 1.00 0.00 H +HETATM 9516 O HOH A2944 19.716 6.278 14.971 1.00 0.00 O +HETATM 9517 H1 HOH A2944 19.320 6.692 15.738 1.00 0.00 H +HETATM 9518 H2 HOH A2944 20.607 6.065 15.247 1.00 0.00 H +HETATM 9519 O HOH A2945 22.469 4.588 13.526 1.00 0.00 O +HETATM 9520 H1 HOH A2945 21.797 4.044 13.115 1.00 0.00 H +HETATM 9521 H2 HOH A2945 22.486 5.387 12.999 1.00 0.00 H +HETATM 9522 O HOH A2946 29.476 10.989 14.872 1.00 0.00 O +HETATM 9523 H1 HOH A2946 29.946 11.783 15.124 1.00 0.00 H +HETATM 9524 H2 HOH A2946 28.578 11.281 14.714 1.00 0.00 H +HETATM 9525 O HOH A2947 30.677 8.615 15.035 1.00 0.00 O +HETATM 9526 H1 HOH A2947 31.503 8.631 14.552 1.00 0.00 H +HETATM 9527 H2 HOH A2947 30.301 9.484 14.896 1.00 0.00 H +HETATM 9528 O HOH A2948 24.166 9.887 12.025 1.00 0.00 O +HETATM 9529 H1 HOH A2948 23.209 9.884 12.039 1.00 0.00 H +HETATM 9530 H2 HOH A2948 24.420 9.640 12.915 1.00 0.00 H +HETATM 9531 O HOH A2949 27.120 9.052 12.771 1.00 0.00 O +HETATM 9532 H1 HOH A2949 27.556 8.647 13.521 1.00 0.00 H +HETATM 9533 H2 HOH A2949 27.813 9.539 12.326 1.00 0.00 H +HETATM 9534 O HOH A2950 29.194 10.372 11.551 1.00 0.00 O +HETATM 9535 H1 HOH A2950 29.163 10.734 10.666 1.00 0.00 H +HETATM 9536 H2 HOH A2950 29.657 11.034 12.065 1.00 0.00 H +HETATM 9537 O HOH A2951 22.966 18.141 12.389 1.00 0.00 O +HETATM 9538 H1 HOH A2951 22.020 18.150 12.530 1.00 0.00 H +HETATM 9539 H2 HOH A2951 23.121 17.366 11.850 1.00 0.00 H +HETATM 9540 O HOH A2952 25.108 3.819 13.841 1.00 0.00 O +HETATM 9541 H1 HOH A2952 25.272 3.768 14.783 1.00 0.00 H +HETATM 9542 H2 HOH A2952 24.171 4.005 13.771 1.00 0.00 H +HETATM 9543 O HOH A2953 27.995 5.032 14.048 1.00 0.00 O +HETATM 9544 H1 HOH A2953 27.503 4.822 13.254 1.00 0.00 H +HETATM 9545 H2 HOH A2953 27.579 4.509 14.733 1.00 0.00 H +HETATM 9546 O HOH A2954 24.948 18.156 14.273 1.00 0.00 O +HETATM 9547 H1 HOH A2954 24.821 18.896 14.866 1.00 0.00 H +HETATM 9548 H2 HOH A2954 24.187 18.180 13.693 1.00 0.00 H +HETATM 9549 O HOH A2955 16.657 14.960 7.596 1.00 0.00 O +HETATM 9550 H1 HOH A2955 17.490 14.544 7.818 1.00 0.00 H +HETATM 9551 H2 HOH A2955 16.498 15.574 8.313 1.00 0.00 H +HETATM 9552 O HOH A2956 22.149 13.394 5.666 1.00 0.00 O +HETATM 9553 H1 HOH A2956 22.293 12.456 5.790 1.00 0.00 H +HETATM 9554 H2 HOH A2956 21.253 13.457 5.335 1.00 0.00 H +HETATM 9555 O HOH A2957 16.526 16.711 9.661 1.00 0.00 O +HETATM 9556 H1 HOH A2957 16.687 16.555 10.592 1.00 0.00 H +HETATM 9557 H2 HOH A2957 17.089 17.454 9.443 1.00 0.00 H +HETATM 9558 O HOH A2958 34.008 15.985 14.009 1.00 0.00 O +HETATM 9559 H1 HOH A2958 33.481 16.353 14.718 1.00 0.00 H +HETATM 9560 H2 HOH A2958 33.855 15.041 14.063 1.00 0.00 H +HETATM 9561 O HOH A2959 17.684 9.654 5.830 1.00 0.00 O +HETATM 9562 H1 HOH A2959 16.975 9.595 5.189 1.00 0.00 H +HETATM 9563 H2 HOH A2959 18.267 8.927 5.610 1.00 0.00 H +HETATM 9564 O HOH A2960 35.665 11.763 6.559 1.00 0.00 O +HETATM 9565 H1 HOH A2960 35.603 10.871 6.218 1.00 0.00 H +HETATM 9566 H2 HOH A2960 36.442 12.128 6.135 1.00 0.00 H +HETATM 9567 O HOH A2961 30.635 12.657 12.197 1.00 0.00 O +HETATM 9568 H1 HOH A2961 30.327 13.431 12.668 1.00 0.00 H +HETATM 9569 H2 HOH A2961 30.820 12.972 11.313 1.00 0.00 H +HETATM 9570 O HOH A2962 33.244 8.769 3.613 1.00 0.00 O +HETATM 9571 H1 HOH A2962 32.623 8.047 3.706 1.00 0.00 H +HETATM 9572 H2 HOH A2962 32.695 9.539 3.465 1.00 0.00 H +HETATM 9573 O HOH A2963 18.377 9.124 10.814 1.00 0.00 O +HETATM 9574 H1 HOH A2963 18.667 8.794 11.665 1.00 0.00 H +HETATM 9575 H2 HOH A2963 18.656 8.454 10.190 1.00 0.00 H +HETATM 9576 O HOH A2964 32.975 8.844 13.581 1.00 0.00 O +HETATM 9577 H1 HOH A2964 32.855 8.466 12.710 1.00 0.00 H +HETATM 9578 H2 HOH A2964 33.182 9.764 13.417 1.00 0.00 H +HETATM 9579 O HOH A2965 18.248 4.543 13.475 1.00 0.00 O +HETATM 9580 H1 HOH A2965 17.353 4.617 13.806 1.00 0.00 H +HETATM 9581 H2 HOH A2965 18.758 5.131 14.031 1.00 0.00 H +HETATM 9582 O HOH A2966 32.916 6.957 6.857 1.00 0.00 O +HETATM 9583 H1 HOH A2966 33.206 6.371 6.158 1.00 0.00 H +HETATM 9584 H2 HOH A2966 32.600 6.372 7.545 1.00 0.00 H +HETATM 9585 O HOH A2967 32.386 7.978 11.059 1.00 0.00 O +HETATM 9586 H1 HOH A2967 31.436 7.866 11.059 1.00 0.00 H +HETATM 9587 H2 HOH A2967 32.545 8.679 10.428 1.00 0.00 H +HETATM 9588 O HOH A2968 31.546 6.617 4.014 1.00 0.00 O +HETATM 9589 H1 HOH A2968 30.832 6.037 4.279 1.00 0.00 H +HETATM 9590 H2 HOH A2968 32.342 6.134 4.234 1.00 0.00 H +HETATM 9591 O HOH A2969 33.781 5.202 4.894 1.00 0.00 O +HETATM 9592 H1 HOH A2969 33.654 4.297 4.609 1.00 0.00 H +HETATM 9593 H2 HOH A2969 34.693 5.235 5.185 1.00 0.00 H +HETATM 9594 O HOH A2970 31.150 16.423 6.129 1.00 0.00 O +HETATM 9595 H1 HOH A2970 31.275 15.968 5.296 1.00 0.00 H +HETATM 9596 H2 HOH A2970 31.721 15.961 6.743 1.00 0.00 H +HETATM 9597 O HOH A2971 23.580 16.023 10.754 1.00 0.00 O +HETATM 9598 H1 HOH A2971 23.370 16.295 9.861 1.00 0.00 H +HETATM 9599 H2 HOH A2971 24.529 15.902 10.751 1.00 0.00 H +HETATM 9600 O HOH A2972 33.700 17.795 12.000 1.00 0.00 O +HETATM 9601 H1 HOH A2972 32.782 18.049 12.099 1.00 0.00 H +HETATM 9602 H2 HOH A2972 33.818 17.078 12.622 1.00 0.00 H +HETATM 9603 O HOH A2973 20.263 17.958 12.602 1.00 0.00 O +HETATM 9604 H1 HOH A2973 19.611 18.613 12.352 1.00 0.00 H +HETATM 9605 H2 HOH A2973 19.859 17.120 12.374 1.00 0.00 H +HETATM 9606 O HOH A2974 29.714 16.994 10.031 1.00 0.00 O +HETATM 9607 H1 HOH A2974 29.942 17.881 9.754 1.00 0.00 H +HETATM 9608 H2 HOH A2974 29.372 16.576 9.240 1.00 0.00 H +HETATM 9609 O HOH A2975 19.470 15.375 11.923 1.00 0.00 O +HETATM 9610 H1 HOH A2975 19.138 14.496 12.108 1.00 0.00 H +HETATM 9611 H2 HOH A2975 19.829 15.313 11.038 1.00 0.00 H +HETATM 9612 O HOH A2976 23.331 17.143 8.237 1.00 0.00 O +HETATM 9613 H1 HOH A2976 23.227 16.726 7.381 1.00 0.00 H +HETATM 9614 H2 HOH A2976 24.218 17.503 8.221 1.00 0.00 H +HETATM 9615 O HOH A2977 26.057 17.733 8.446 1.00 0.00 O +HETATM 9616 H1 HOH A2977 26.525 17.385 7.687 1.00 0.00 H +HETATM 9617 H2 HOH A2977 26.189 17.075 9.130 1.00 0.00 H +HETATM 9618 O HOH A2978 17.669 15.500 5.117 1.00 0.00 O +HETATM 9619 H1 HOH A2978 17.240 15.418 5.969 1.00 0.00 H +HETATM 9620 H2 HOH A2978 16.949 15.515 4.486 1.00 0.00 H +HETATM 9621 O HOH A2979 34.007 15.581 3.369 1.00 0.00 O +HETATM 9622 H1 HOH A2979 33.115 15.305 3.576 1.00 0.00 H +HETATM 9623 H2 HOH A2979 33.899 16.269 2.712 1.00 0.00 H +HETATM 9624 O HOH A2980 32.748 17.061 16.222 1.00 0.00 O +HETATM 9625 H1 HOH A2980 33.539 16.731 16.648 1.00 0.00 H +HETATM 9626 H2 HOH A2980 32.114 17.154 16.933 1.00 0.00 H +HETATM 9627 O HOH A2981 10.041 42.747 60.664 1.00 0.00 O +HETATM 9628 H1 HOH A2981 9.595 41.928 60.882 1.00 0.00 H +HETATM 9629 H2 HOH A2981 10.301 42.641 59.749 1.00 0.00 H +HETATM 9630 O HOH A2982 9.173 44.578 62.570 1.00 0.00 O +HETATM 9631 H1 HOH A2982 8.510 44.037 63.000 1.00 0.00 H +HETATM 9632 H2 HOH A2982 9.527 44.018 61.879 1.00 0.00 H +HETATM 9633 O HOH A2983 12.343 48.303 60.559 1.00 0.00 O +HETATM 9634 H1 HOH A2983 11.464 47.987 60.770 1.00 0.00 H +HETATM 9635 H2 HOH A2983 12.918 47.832 61.162 1.00 0.00 H +HETATM 9636 O HOH A2984 7.796 46.813 63.653 1.00 0.00 O +HETATM 9637 H1 HOH A2984 8.139 45.994 63.295 1.00 0.00 H +HETATM 9638 H2 HOH A2984 8.569 47.273 63.981 1.00 0.00 H +HETATM 9639 O HOH A2985 7.884 40.177 63.358 1.00 0.00 O +HETATM 9640 H1 HOH A2985 8.461 39.626 63.888 1.00 0.00 H +HETATM 9641 H2 HOH A2985 8.312 40.218 62.502 1.00 0.00 H +HETATM 9642 O HOH A2986 12.787 39.220 59.955 1.00 0.00 O +HETATM 9643 H1 HOH A2986 13.430 38.532 60.131 1.00 0.00 H +HETATM 9644 H2 HOH A2986 12.750 39.726 60.767 1.00 0.00 H +HETATM 9645 O HOH A2987 4.129 42.511 62.821 1.00 0.00 O +HETATM 9646 H1 HOH A2987 4.548 42.793 63.634 1.00 0.00 H +HETATM 9647 H2 HOH A2987 4.346 41.582 62.748 1.00 0.00 H +HETATM 9648 O HOH A2988 15.945 40.546 67.497 1.00 0.00 O +HETATM 9649 H1 HOH A2988 15.421 40.884 66.770 1.00 0.00 H +HETATM 9650 H2 HOH A2988 15.787 41.162 68.212 1.00 0.00 H +HETATM 9651 O HOH A2989 10.204 45.856 57.932 1.00 0.00 O +HETATM 9652 H1 HOH A2989 10.253 45.909 56.977 1.00 0.00 H +HETATM 9653 H2 HOH A2989 9.831 46.695 58.200 1.00 0.00 H +HETATM 9654 O HOH A2990 3.444 47.226 64.604 1.00 0.00 O +HETATM 9655 H1 HOH A2990 2.982 48.064 64.606 1.00 0.00 H +HETATM 9656 H2 HOH A2990 4.130 47.331 63.945 1.00 0.00 H +HETATM 9657 O HOH A2991 12.784 40.490 62.509 1.00 0.00 O +HETATM 9658 H1 HOH A2991 12.300 40.779 63.283 1.00 0.00 H +HETATM 9659 H2 HOH A2991 13.372 41.218 62.309 1.00 0.00 H +HETATM 9660 O HOH A2992 15.187 39.398 63.490 1.00 0.00 O +HETATM 9661 H1 HOH A2992 14.288 39.567 63.208 1.00 0.00 H +HETATM 9662 H2 HOH A2992 15.308 39.960 64.255 1.00 0.00 H +HETATM 9663 O HOH A2993 7.414 37.104 61.181 1.00 0.00 O +HETATM 9664 H1 HOH A2993 8.358 37.076 61.338 1.00 0.00 H +HETATM 9665 H2 HOH A2993 7.233 36.318 60.667 1.00 0.00 H +HETATM 9666 O HOH A2994 13.217 47.713 58.022 1.00 0.00 O +HETATM 9667 H1 HOH A2994 13.185 46.792 58.280 1.00 0.00 H +HETATM 9668 H2 HOH A2994 12.961 48.192 58.810 1.00 0.00 H +HETATM 9669 O HOH A2995 12.568 46.265 64.620 1.00 0.00 O +HETATM 9670 H1 HOH A2995 12.974 46.403 63.764 1.00 0.00 H +HETATM 9671 H2 HOH A2995 12.996 46.902 65.192 1.00 0.00 H +HETATM 9672 O HOH A2996 8.273 44.482 59.323 1.00 0.00 O +HETATM 9673 H1 HOH A2996 8.750 43.847 59.857 1.00 0.00 H +HETATM 9674 H2 HOH A2996 8.950 44.910 58.799 1.00 0.00 H +HETATM 9675 O HOH A2997 9.077 40.414 55.591 1.00 0.00 O +HETATM 9676 H1 HOH A2997 8.641 41.107 56.087 1.00 0.00 H +HETATM 9677 H2 HOH A2997 9.981 40.716 55.500 1.00 0.00 H +HETATM 9678 O HOH A2998 14.478 44.151 64.802 1.00 0.00 O +HETATM 9679 H1 HOH A2998 13.718 44.714 64.947 1.00 0.00 H +HETATM 9680 H2 HOH A2998 15.207 44.759 64.681 1.00 0.00 H +HETATM 9681 O HOH A2999 12.720 45.073 58.686 1.00 0.00 O +HETATM 9682 H1 HOH A2999 11.827 45.227 58.377 1.00 0.00 H +HETATM 9683 H2 HOH A2999 12.612 44.734 59.574 1.00 0.00 H +HETATM 9684 O HOH A3000 11.801 41.380 64.846 1.00 0.00 O +HETATM 9685 H1 HOH A3000 11.450 42.270 64.836 1.00 0.00 H +HETATM 9686 H2 HOH A3000 11.344 40.950 65.570 1.00 0.00 H +HETATM 9687 O HOH A3001 4.284 43.246 60.180 1.00 0.00 O +HETATM 9688 H1 HOH A3001 3.342 43.234 60.011 1.00 0.00 H +HETATM 9689 H2 HOH A3001 4.361 43.081 61.120 1.00 0.00 H +HETATM 9690 O HOH A3002 5.366 47.624 62.773 1.00 0.00 O +HETATM 9691 H1 HOH A3002 5.539 47.707 61.835 1.00 0.00 H +HETATM 9692 H2 HOH A3002 6.208 47.368 63.150 1.00 0.00 H +HETATM 9693 O HOH A3003 1.926 43.806 63.969 1.00 0.00 O +HETATM 9694 H1 HOH A3003 2.144 44.713 63.756 1.00 0.00 H +HETATM 9695 H2 HOH A3003 2.565 43.285 63.482 1.00 0.00 H +HETATM 9696 O HOH A3004 10.690 45.855 55.186 1.00 0.00 O +HETATM 9697 H1 HOH A3004 11.108 45.001 55.080 1.00 0.00 H +HETATM 9698 H2 HOH A3004 11.409 46.484 55.120 1.00 0.00 H +HETATM 9699 O HOH A3005 14.793 35.360 54.718 1.00 0.00 O +HETATM 9700 H1 HOH A3005 14.603 35.208 55.644 1.00 0.00 H +HETATM 9701 H2 HOH A3005 15.398 36.102 54.716 1.00 0.00 H +HETATM 9702 O HOH A3006 11.517 50.589 52.962 1.00 0.00 O +HETATM 9703 H1 HOH A3006 10.702 50.272 53.351 1.00 0.00 H +HETATM 9704 H2 HOH A3006 11.406 51.539 52.914 1.00 0.00 H +HETATM 9705 O HOH A3007 4.552 34.659 62.264 1.00 0.00 O +HETATM 9706 H1 HOH A3007 4.658 35.594 62.437 1.00 0.00 H +HETATM 9707 H2 HOH A3007 4.712 34.239 63.109 1.00 0.00 H +HETATM 9708 O HOH A3008 6.968 36.475 56.493 1.00 0.00 O +HETATM 9709 H1 HOH A3008 7.635 35.827 56.720 1.00 0.00 H +HETATM 9710 H2 HOH A3008 6.170 36.156 56.913 1.00 0.00 H +HETATM 9711 O HOH A3009 5.383 37.262 63.069 1.00 0.00 O +HETATM 9712 H1 HOH A3009 5.078 38.161 62.953 1.00 0.00 H +HETATM 9713 H2 HOH A3009 6.124 37.181 62.468 1.00 0.00 H +HETATM 9714 O HOH A3010 10.372 42.393 58.036 1.00 0.00 O +HETATM 9715 H1 HOH A3010 9.513 42.527 57.636 1.00 0.00 H +HETATM 9716 H2 HOH A3010 10.921 42.069 57.322 1.00 0.00 H +HETATM 9717 O HOH A3011 8.690 40.344 60.744 1.00 0.00 O +HETATM 9718 H1 HOH A3011 7.819 40.196 60.375 1.00 0.00 H +HETATM 9719 H2 HOH A3011 9.269 39.791 60.220 1.00 0.00 H +HETATM 9720 O HOH A3012 7.502 42.881 63.750 1.00 0.00 O +HETATM 9721 H1 HOH A3012 6.745 43.012 64.320 1.00 0.00 H +HETATM 9722 H2 HOH A3012 7.620 41.932 63.722 1.00 0.00 H +HETATM 9723 O HOH A3013 5.272 40.015 62.562 1.00 0.00 O +HETATM 9724 H1 HOH A3013 5.472 39.845 61.641 1.00 0.00 H +HETATM 9725 H2 HOH A3013 6.128 40.122 62.976 1.00 0.00 H +HETATM 9726 O HOH A3014 7.834 42.417 56.897 1.00 0.00 O +HETATM 9727 H1 HOH A3014 7.163 42.203 57.545 1.00 0.00 H +HETATM 9728 H2 HOH A3014 7.372 42.929 56.233 1.00 0.00 H +HETATM 9729 O HOH A3015 9.630 38.595 64.769 1.00 0.00 O +HETATM 9730 H1 HOH A3015 9.994 39.016 65.548 1.00 0.00 H +HETATM 9731 H2 HOH A3015 9.247 37.780 65.095 1.00 0.00 H +HETATM 9732 O HOH A3016 6.489 43.637 54.809 1.00 0.00 O +HETATM 9733 H1 HOH A3016 5.752 43.617 54.199 1.00 0.00 H +HETATM 9734 H2 HOH A3016 7.261 43.509 54.257 1.00 0.00 H +HETATM 9735 O HOH A3017 5.237 43.069 65.267 1.00 0.00 O +HETATM 9736 H1 HOH A3017 5.013 42.419 65.932 1.00 0.00 H +HETATM 9737 H2 HOH A3017 4.919 43.898 65.625 1.00 0.00 H +HETATM 9738 O HOH A3018 2.238 43.328 66.672 1.00 0.00 O +HETATM 9739 H1 HOH A3018 1.881 43.355 65.784 1.00 0.00 H +HETATM 9740 H2 HOH A3018 2.796 44.103 66.730 1.00 0.00 H +HETATM 9741 O HOH A3019 13.629 46.399 62.126 1.00 0.00 O +HETATM 9742 H1 HOH A3019 14.545 46.347 61.852 1.00 0.00 H +HETATM 9743 H2 HOH A3019 13.214 45.636 61.723 1.00 0.00 H +HETATM 9744 O HOH A3020 9.369 37.955 56.709 1.00 0.00 O +HETATM 9745 H1 HOH A3020 8.496 37.565 56.659 1.00 0.00 H +HETATM 9746 H2 HOH A3020 9.288 38.784 56.236 1.00 0.00 H +HETATM 9747 O HOH A3021 11.616 41.386 55.780 1.00 0.00 O +HETATM 9748 H1 HOH A3021 12.072 42.150 55.425 1.00 0.00 H +HETATM 9749 H2 HOH A3021 12.172 40.644 55.543 1.00 0.00 H +HETATM 9750 O HOH A3022 7.262 46.860 57.080 1.00 0.00 O +HETATM 9751 H1 HOH A3022 7.742 47.312 57.773 1.00 0.00 H +HETATM 9752 H2 HOH A3022 6.723 46.218 57.541 1.00 0.00 H +HETATM 9753 O HOH A3023 12.712 43.783 54.903 1.00 0.00 O +HETATM 9754 H1 HOH A3023 12.811 43.842 53.953 1.00 0.00 H +HETATM 9755 H2 HOH A3023 13.486 44.225 55.252 1.00 0.00 H +HETATM 9756 O HOH A3024 10.026 47.115 61.508 1.00 0.00 O +HETATM 9757 H1 HOH A3024 9.770 46.211 61.693 1.00 0.00 H +HETATM 9758 H2 HOH A3024 10.087 47.528 62.370 1.00 0.00 H +HETATM 9759 O HOH A3025 8.537 47.780 59.302 1.00 0.00 O +HETATM 9760 H1 HOH A3025 7.682 47.926 59.706 1.00 0.00 H +HETATM 9761 H2 HOH A3025 9.129 47.637 60.040 1.00 0.00 H +HETATM 9762 O HOH A3026 5.751 45.143 58.823 1.00 0.00 O +HETATM 9763 H1 HOH A3026 6.647 44.876 59.028 1.00 0.00 H +HETATM 9764 H2 HOH A3026 5.201 44.535 59.317 1.00 0.00 H +HETATM 9765 O HOH A3027 10.339 47.844 64.152 1.00 0.00 O +HETATM 9766 H1 HOH A3027 11.048 47.248 64.394 1.00 0.00 H +HETATM 9767 H2 HOH A3027 10.587 48.682 64.542 1.00 0.00 H +HETATM 9768 O HOH A3028 13.850 49.565 54.022 1.00 0.00 O +HETATM 9769 H1 HOH A3028 13.486 48.810 54.484 1.00 0.00 H +HETATM 9770 H2 HOH A3028 13.090 49.997 53.634 1.00 0.00 H +HETATM 9771 O HOH A3029 13.032 47.307 55.375 1.00 0.00 O +HETATM 9772 H1 HOH A3029 13.029 47.613 56.282 1.00 0.00 H +HETATM 9773 H2 HOH A3029 13.772 46.702 55.328 1.00 0.00 H +HETATM 9774 O HOH A3030 10.894 39.776 66.910 1.00 0.00 O +HETATM 9775 H1 HOH A3030 11.563 39.092 66.922 1.00 0.00 H +HETATM 9776 H2 HOH A3030 10.704 39.942 67.834 1.00 0.00 H +HETATM 9777 O HOH A3031 14.257 39.565 57.667 1.00 0.00 O +HETATM 9778 H1 HOH A3031 13.756 39.321 56.889 1.00 0.00 H +HETATM 9779 H2 HOH A3031 13.661 39.400 58.398 1.00 0.00 H +HETATM 9780 O HOH A3032 5.787 41.585 58.548 1.00 0.00 O +HETATM 9781 H1 HOH A3032 5.287 42.169 59.118 1.00 0.00 H +HETATM 9782 H2 HOH A3032 5.894 40.784 59.060 1.00 0.00 H +HETATM 9783 O HOH A3033 4.169 41.540 67.291 1.00 0.00 O +HETATM 9784 H1 HOH A3033 3.967 41.102 68.118 1.00 0.00 H +HETATM 9785 H2 HOH A3033 3.399 42.081 67.113 1.00 0.00 H +HETATM 9786 O HOH A3034 10.193 38.697 59.229 1.00 0.00 O +HETATM 9787 H1 HOH A3034 10.013 38.487 58.313 1.00 0.00 H +HETATM 9788 H2 HOH A3034 11.117 38.948 59.240 1.00 0.00 H +HETATM 9789 O HOH A3035 4.942 41.027 55.949 1.00 0.00 O +HETATM 9790 H1 HOH A3035 4.829 40.082 56.048 1.00 0.00 H +HETATM 9791 H2 HOH A3035 5.171 41.334 56.826 1.00 0.00 H +HETATM 9792 O HOH A3036 15.497 37.821 67.203 1.00 0.00 O +HETATM 9793 H1 HOH A3036 15.516 38.769 67.339 1.00 0.00 H +HETATM 9794 H2 HOH A3036 16.383 37.531 67.420 1.00 0.00 H +HETATM 9795 O HOH A3037 12.430 44.091 61.175 1.00 0.00 O +HETATM 9796 H1 HOH A3037 11.629 43.569 61.139 1.00 0.00 H +HETATM 9797 H2 HOH A3037 13.069 43.521 61.603 1.00 0.00 H +HETATM 9798 O HOH A3038 1.997 44.353 55.660 1.00 0.00 O +HETATM 9799 H1 HOH A3038 2.866 44.677 55.898 1.00 0.00 H +HETATM 9800 H2 HOH A3038 2.168 43.592 55.106 1.00 0.00 H +HETATM 9801 O HOH A3039 5.306 46.797 54.187 1.00 0.00 O +HETATM 9802 H1 HOH A3039 5.023 46.346 54.982 1.00 0.00 H +HETATM 9803 H2 HOH A3039 6.248 46.917 54.302 1.00 0.00 H +HETATM 9804 O HOH A3040 8.201 46.946 54.574 1.00 0.00 O +HETATM 9805 H1 HOH A3040 7.856 46.926 55.467 1.00 0.00 H +HETATM 9806 H2 HOH A3040 9.042 46.492 54.632 1.00 0.00 H +HETATM 9807 O HOH A3041 4.627 45.026 56.285 1.00 0.00 O +HETATM 9808 H1 HOH A3041 4.911 45.097 57.197 1.00 0.00 H +HETATM 9809 H2 HOH A3041 5.298 44.485 55.867 1.00 0.00 H +HETATM 9810 O HOH A3042 8.403 43.197 52.898 1.00 0.00 O +HETATM 9811 H1 HOH A3042 9.223 42.728 52.746 1.00 0.00 H +HETATM 9812 H2 HOH A3042 8.515 44.031 52.443 1.00 0.00 H +HETATM 9813 O HOH A3043 5.752 36.735 65.717 1.00 0.00 O +HETATM 9814 H1 HOH A3043 5.611 36.926 64.790 1.00 0.00 H +HETATM 9815 H2 HOH A3043 5.203 37.369 66.178 1.00 0.00 H +HETATM 9816 O HOH A3044 4.141 45.342 66.396 1.00 0.00 O +HETATM 9817 H1 HOH A3044 4.646 45.858 67.025 1.00 0.00 H +HETATM 9818 H2 HOH A3044 3.850 45.979 65.743 1.00 0.00 H +HETATM 9819 O HOH A3045 11.025 43.966 64.604 1.00 0.00 O +HETATM 9820 H1 HOH A3045 10.320 44.191 63.996 1.00 0.00 H +HETATM 9821 H2 HOH A3045 11.521 44.778 64.706 1.00 0.00 H +HETATM 9822 O HOH A3046 3.499 41.329 53.639 1.00 0.00 O +HETATM 9823 H1 HOH A3046 3.911 41.226 54.497 1.00 0.00 H +HETATM 9824 H2 HOH A3046 3.797 42.185 53.332 1.00 0.00 H +HETATM 9825 O HOH A3047 11.553 36.322 56.327 1.00 0.00 O +HETATM 9826 H1 HOH A3047 11.270 35.417 56.458 1.00 0.00 H +HETATM 9827 H2 HOH A3047 10.781 36.847 56.540 1.00 0.00 H +HETATM 9828 O HOH A3048 4.863 38.354 56.094 1.00 0.00 O +HETATM 9829 H1 HOH A3048 4.352 37.993 55.369 1.00 0.00 H +HETATM 9830 H2 HOH A3048 5.687 37.867 56.071 1.00 0.00 H +HETATM 9831 O HOH A3049 5.826 47.662 60.015 1.00 0.00 O +HETATM 9832 H1 HOH A3049 5.240 48.207 59.488 1.00 0.00 H +HETATM 9833 H2 HOH A3049 5.721 46.781 59.656 1.00 0.00 H +HETATM 9834 O HOH A3050 16.381 48.798 53.512 1.00 0.00 O +HETATM 9835 H1 HOH A3050 15.546 49.194 53.758 1.00 0.00 H +HETATM 9836 H2 HOH A3050 16.276 48.572 52.588 1.00 0.00 H +HETATM 9837 O HOH A3051 15.139 45.519 55.556 1.00 0.00 O +HETATM 9838 H1 HOH A3051 15.850 46.153 55.643 1.00 0.00 H +HETATM 9839 H2 HOH A3051 15.183 44.998 56.358 1.00 0.00 H +HETATM 9840 O HOH A3052 16.263 46.186 61.397 1.00 0.00 O +HETATM 9841 H1 HOH A3052 16.605 45.497 60.826 1.00 0.00 H +HETATM 9842 H2 HOH A3052 16.752 46.969 61.145 1.00 0.00 H +HETATM 9843 O HOH A3053 13.750 48.120 66.171 1.00 0.00 O +HETATM 9844 H1 HOH A3053 13.735 48.487 67.055 1.00 0.00 H +HETATM 9845 H2 HOH A3053 14.647 48.265 65.868 1.00 0.00 H +HETATM 9846 O HOH A3054 15.589 44.735 52.992 1.00 0.00 O +HETATM 9847 H1 HOH A3054 15.418 45.148 53.839 1.00 0.00 H +HETATM 9848 H2 HOH A3054 14.721 44.599 52.612 1.00 0.00 H +HETATM 9849 O HOH A3055 12.842 38.760 55.508 1.00 0.00 O +HETATM 9850 H1 HOH A3055 13.271 38.636 54.661 1.00 0.00 H +HETATM 9851 H2 HOH A3055 12.405 37.926 55.679 1.00 0.00 H +HETATM 9852 O HOH A3056 15.115 44.117 57.862 1.00 0.00 O +HETATM 9853 H1 HOH A3056 15.150 43.219 58.191 1.00 0.00 H +HETATM 9854 H2 HOH A3056 14.270 44.450 58.164 1.00 0.00 H +HETATM 9855 O HOH A3057 14.357 42.712 62.478 1.00 0.00 O +HETATM 9856 H1 HOH A3057 15.270 42.723 62.190 1.00 0.00 H +HETATM 9857 H2 HOH A3057 14.363 43.186 63.310 1.00 0.00 H +HETATM 9858 O HOH A3058 14.475 41.481 65.460 1.00 0.00 O +HETATM 9859 H1 HOH A3058 13.542 41.342 65.298 1.00 0.00 H +HETATM 9860 H2 HOH A3058 14.611 42.413 65.289 1.00 0.00 H +HETATM 9861 O HOH A3059 15.516 41.624 58.823 1.00 0.00 O +HETATM 9862 H1 HOH A3059 15.778 41.236 59.657 1.00 0.00 H +HETATM 9863 H2 HOH A3059 15.013 40.936 58.386 1.00 0.00 H +HETATM 9864 O HOH A3060 16.298 40.249 61.073 1.00 0.00 O +HETATM 9865 H1 HOH A3060 15.987 39.959 61.931 1.00 0.00 H +HETATM 9866 H2 HOH A3060 16.777 39.496 60.725 1.00 0.00 H +HETATM 9867 O HOH A3061 15.286 35.348 66.016 1.00 0.00 O +HETATM 9868 H1 HOH A3061 15.279 36.241 66.360 1.00 0.00 H +HETATM 9869 H2 HOH A3061 15.940 35.365 65.318 1.00 0.00 H +HETATM 9870 O HOH A3062 16.413 37.550 54.732 1.00 0.00 O +HETATM 9871 H1 HOH A3062 17.285 37.433 54.356 1.00 0.00 H +HETATM 9872 H2 HOH A3062 16.574 37.915 55.602 1.00 0.00 H +HETATM 9873 O HOH A3063 16.849 38.711 57.154 1.00 0.00 O +HETATM 9874 H1 HOH A3063 15.955 38.824 57.478 1.00 0.00 H +HETATM 9875 H2 HOH A3063 17.168 39.603 57.017 1.00 0.00 H +HETATM 9876 O HOH A3064 11.244 35.484 65.942 1.00 0.00 O +HETATM 9877 H1 HOH A3064 10.346 35.786 66.072 1.00 0.00 H +HETATM 9878 H2 HOH A3064 11.216 34.997 65.118 1.00 0.00 H +HETATM 9879 O HOH A3065 12.653 37.761 66.920 1.00 0.00 O +HETATM 9880 H1 HOH A3065 12.342 36.911 66.609 1.00 0.00 H +HETATM 9881 H2 HOH A3065 13.597 37.646 67.029 1.00 0.00 H +HETATM 9882 O HOH A3066 8.504 36.262 65.646 1.00 0.00 O +HETATM 9883 H1 HOH A3066 7.604 36.492 65.875 1.00 0.00 H +HETATM 9884 H2 HOH A3066 8.424 35.444 65.155 1.00 0.00 H +HETATM 9885 O HOH A3067 11.611 38.017 62.947 1.00 0.00 O +HETATM 9886 H1 HOH A3067 12.023 38.865 62.782 1.00 0.00 H +HETATM 9887 H2 HOH A3067 10.960 38.195 63.626 1.00 0.00 H +HETATM 9888 O HOH A3068 14.592 37.289 60.378 1.00 0.00 O +HETATM 9889 H1 HOH A3068 14.407 36.388 60.112 1.00 0.00 H +HETATM 9890 H2 HOH A3068 15.179 37.202 61.129 1.00 0.00 H +HETATM 9891 O HOH A3069 6.141 39.229 60.065 1.00 0.00 O +HETATM 9892 H1 HOH A3069 5.464 38.773 59.565 1.00 0.00 H +HETATM 9893 H2 HOH A3069 6.673 38.528 60.442 1.00 0.00 H +HETATM 9894 O HOH A3070 10.191 36.706 61.036 1.00 0.00 O +HETATM 9895 H1 HOH A3070 10.757 37.063 61.721 1.00 0.00 H +HETATM 9896 H2 HOH A3070 10.172 37.386 60.363 1.00 0.00 H +HETATM 9897 O HOH A3071 13.998 35.262 57.398 1.00 0.00 O +HETATM 9898 H1 HOH A3071 13.841 35.011 58.308 1.00 0.00 H +HETATM 9899 H2 HOH A3071 13.196 35.712 57.131 1.00 0.00 H +HETATM 9900 O HOH A3072 4.471 37.657 58.683 1.00 0.00 O +HETATM 9901 H1 HOH A3072 4.408 38.024 57.801 1.00 0.00 H +HETATM 9902 H2 HOH A3072 4.417 36.711 58.553 1.00 0.00 H +HETATM 9903 O HOH A3073 10.070 43.144 42.609 1.00 0.00 O +HETATM 9904 H1 HOH A3073 10.363 42.239 42.507 1.00 0.00 H +HETATM 9905 H2 HOH A3073 9.945 43.458 41.713 1.00 0.00 H +HETATM 9906 O HOH A3074 8.837 44.953 44.208 1.00 0.00 O +HETATM 9907 H1 HOH A3074 8.290 44.528 44.870 1.00 0.00 H +HETATM 9908 H2 HOH A3074 9.235 44.229 43.725 1.00 0.00 H +HETATM 9909 O HOH A3075 13.934 48.489 40.809 1.00 0.00 O +HETATM 9910 H1 HOH A3075 13.209 48.324 41.412 1.00 0.00 H +HETATM 9911 H2 HOH A3075 14.707 48.538 41.371 1.00 0.00 H +HETATM 9912 O HOH A3076 7.854 47.179 43.028 1.00 0.00 O +HETATM 9913 H1 HOH A3076 8.130 46.336 43.388 1.00 0.00 H +HETATM 9914 H2 HOH A3076 8.534 47.792 43.309 1.00 0.00 H +HETATM 9915 O HOH A3077 9.259 40.313 44.062 1.00 0.00 O +HETATM 9916 H1 HOH A3077 9.690 39.741 44.697 1.00 0.00 H +HETATM 9917 H2 HOH A3077 9.861 40.342 43.318 1.00 0.00 H +HETATM 9918 O HOH A3078 13.193 38.816 41.102 1.00 0.00 O +HETATM 9919 H1 HOH A3078 13.938 38.581 41.655 1.00 0.00 H +HETATM 9920 H2 HOH A3078 13.517 38.713 40.207 1.00 0.00 H +HETATM 9921 O HOH A3079 5.229 42.834 44.379 1.00 0.00 O +HETATM 9922 H1 HOH A3079 5.881 43.311 44.893 1.00 0.00 H +HETATM 9923 H2 HOH A3079 5.672 42.027 44.119 1.00 0.00 H +HETATM 9924 O HOH A3080 17.314 41.270 48.312 1.00 0.00 O +HETATM 9925 H1 HOH A3080 16.932 42.147 48.291 1.00 0.00 H +HETATM 9926 H2 HOH A3080 17.918 41.291 49.054 1.00 0.00 H +HETATM 9927 O HOH A3081 10.123 46.705 39.817 1.00 0.00 O +HETATM 9928 H1 HOH A3081 9.390 46.966 39.259 1.00 0.00 H +HETATM 9929 H2 HOH A3081 10.902 46.979 39.333 1.00 0.00 H +HETATM 9930 O HOH A3082 5.318 46.098 46.513 1.00 0.00 O +HETATM 9931 H1 HOH A3082 4.628 45.438 46.583 1.00 0.00 H +HETATM 9932 H2 HOH A3082 5.217 46.457 45.631 1.00 0.00 H +HETATM 9933 O HOH A3083 12.550 39.763 44.258 1.00 0.00 O +HETATM 9934 H1 HOH A3083 11.958 39.583 44.988 1.00 0.00 H +HETATM 9935 H2 HOH A3083 12.991 40.576 44.502 1.00 0.00 H +HETATM 9936 O HOH A3084 15.898 39.276 44.991 1.00 0.00 O +HETATM 9937 H1 HOH A3084 15.480 39.336 45.850 1.00 0.00 H +HETATM 9938 H2 HOH A3084 16.833 39.209 45.184 1.00 0.00 H +HETATM 9939 O HOH A3085 8.211 37.637 42.281 1.00 0.00 O +HETATM 9940 H1 HOH A3085 9.116 37.755 41.992 1.00 0.00 H +HETATM 9941 H2 HOH A3085 7.956 36.784 41.930 1.00 0.00 H +HETATM 9942 O HOH A3086 12.921 46.759 39.042 1.00 0.00 O +HETATM 9943 H1 HOH A3086 12.911 46.032 39.665 1.00 0.00 H +HETATM 9944 H2 HOH A3086 13.277 47.495 39.539 1.00 0.00 H +HETATM 9945 O HOH A3087 12.124 46.864 46.774 1.00 0.00 O +HETATM 9946 H1 HOH A3087 12.803 46.533 46.187 1.00 0.00 H +HETATM 9947 H2 HOH A3087 12.561 47.544 47.287 1.00 0.00 H +HETATM 9948 O HOH A3088 10.129 43.981 39.990 1.00 0.00 O +HETATM 9949 H1 HOH A3088 9.437 43.691 39.395 1.00 0.00 H +HETATM 9950 H2 HOH A3088 10.095 44.937 39.949 1.00 0.00 H +HETATM 9951 O HOH A3089 9.239 41.065 37.344 1.00 0.00 O +HETATM 9952 H1 HOH A3089 8.805 41.845 37.690 1.00 0.00 H +HETATM 9953 H2 HOH A3089 10.116 41.364 37.106 1.00 0.00 H +HETATM 9954 O HOH A3090 15.337 45.926 47.556 1.00 0.00 O +HETATM 9955 H1 HOH A3090 14.783 45.634 46.832 1.00 0.00 H +HETATM 9956 H2 HOH A3090 15.945 46.548 47.157 1.00 0.00 H +HETATM 9957 O HOH A3091 12.723 44.740 40.862 1.00 0.00 O +HETATM 9958 H1 HOH A3091 11.876 44.380 40.600 1.00 0.00 H +HETATM 9959 H2 HOH A3091 12.701 44.734 41.819 1.00 0.00 H +HETATM 9960 O HOH A3092 12.176 42.763 47.110 1.00 0.00 O +HETATM 9961 H1 HOH A3092 11.964 43.546 47.618 1.00 0.00 H +HETATM 9962 H2 HOH A3092 11.380 42.580 46.609 1.00 0.00 H +HETATM 9963 O HOH A3093 4.397 43.111 41.778 1.00 0.00 O +HETATM 9964 H1 HOH A3093 3.503 42.784 41.879 1.00 0.00 H +HETATM 9965 H2 HOH A3093 4.739 43.152 42.672 1.00 0.00 H +HETATM 9966 O HOH A3094 5.230 47.114 43.991 1.00 0.00 O +HETATM 9967 H1 HOH A3094 4.694 47.286 43.217 1.00 0.00 H +HETATM 9968 H2 HOH A3094 6.132 47.201 43.682 1.00 0.00 H +HETATM 9969 O HOH A3095 3.791 43.848 46.638 1.00 0.00 O +HETATM 9970 H1 HOH A3095 4.036 43.329 45.872 1.00 0.00 H +HETATM 9971 H2 HOH A3095 4.174 43.377 47.378 1.00 0.00 H +HETATM 9972 O HOH A3096 3.908 46.210 51.981 1.00 0.00 O +HETATM 9973 H1 HOH A3096 4.374 46.504 52.763 1.00 0.00 H +HETATM 9974 H2 HOH A3096 3.053 46.636 52.037 1.00 0.00 H +HETATM 9975 O HOH A3097 11.517 45.385 37.086 1.00 0.00 O +HETATM 9976 H1 HOH A3097 12.078 44.823 36.550 1.00 0.00 H +HETATM 9977 H2 HOH A3097 12.121 45.829 37.681 1.00 0.00 H +HETATM 9978 O HOH A3098 14.911 35.646 34.983 1.00 0.00 O +HETATM 9979 H1 HOH A3098 15.016 36.326 34.318 1.00 0.00 H +HETATM 9980 H2 HOH A3098 15.736 35.161 34.963 1.00 0.00 H +HETATM 9981 O HOH A3099 16.195 48.070 50.876 1.00 0.00 O +HETATM 9982 H1 HOH A3099 16.295 48.468 50.011 1.00 0.00 H +HETATM 9983 H2 HOH A3099 16.774 47.308 50.858 1.00 0.00 H +HETATM 9984 O HOH A3100 11.573 48.879 33.289 1.00 0.00 O +HETATM 9985 H1 HOH A3100 10.850 48.315 33.563 1.00 0.00 H +HETATM 9986 H2 HOH A3100 12.133 48.944 34.063 1.00 0.00 H +HETATM 9987 O HOH A3101 14.749 41.002 50.843 1.00 0.00 O +HETATM 9988 H1 HOH A3101 14.676 41.933 50.635 1.00 0.00 H +HETATM 9989 H2 HOH A3101 14.108 40.578 50.272 1.00 0.00 H +HETATM 9990 O HOH A3102 4.562 36.427 44.196 1.00 0.00 O +HETATM 9991 H1 HOH A3102 3.983 36.765 43.513 1.00 0.00 H +HETATM 9992 H2 HOH A3102 5.261 37.078 44.262 1.00 0.00 H +HETATM 9993 O HOH A3103 7.711 39.404 49.033 1.00 0.00 O +HETATM 9994 H1 HOH A3103 7.216 39.358 49.851 1.00 0.00 H +HETATM 9995 H2 HOH A3103 7.301 38.750 48.467 1.00 0.00 H +HETATM 9996 O HOH A3104 12.888 40.661 48.740 1.00 0.00 O +HETATM 9997 H1 HOH A3104 12.703 41.445 48.222 1.00 0.00 H +HETATM 9998 H2 HOH A3104 12.038 40.230 48.835 1.00 0.00 H +HETATM 9999 O HOH A3105 10.835 42.229 51.975 1.00 0.00 O +HETATM10000 H1 HOH A3105 11.161 41.348 52.162 1.00 0.00 H +HETATM10001 H2 HOH A3105 11.580 42.802 52.156 1.00 0.00 H +HETATM10002 O HOH A3106 8.092 36.582 38.058 1.00 0.00 O +HETATM10003 H1 HOH A3106 8.020 36.291 37.149 1.00 0.00 H +HETATM10004 H2 HOH A3106 8.436 35.821 38.526 1.00 0.00 H +HETATM10005 O HOH A3107 6.605 38.210 44.494 1.00 0.00 O +HETATM10006 H1 HOH A3107 6.488 39.144 44.320 1.00 0.00 H +HETATM10007 H2 HOH A3107 7.260 37.928 43.856 1.00 0.00 H +HETATM10008 O HOH A3108 11.895 41.776 39.599 1.00 0.00 O +HETATM10009 H1 HOH A3108 11.303 42.512 39.752 1.00 0.00 H +HETATM10010 H2 HOH A3108 11.930 41.692 38.646 1.00 0.00 H +HETATM10011 O HOH A3109 6.353 42.282 51.230 1.00 0.00 O +HETATM10012 H1 HOH A3109 6.386 41.325 51.237 1.00 0.00 H +HETATM10013 H2 HOH A3109 7.086 42.551 51.784 1.00 0.00 H +HETATM10014 O HOH A3110 11.096 40.708 42.066 1.00 0.00 O +HETATM10015 H1 HOH A3110 11.425 40.799 41.172 1.00 0.00 H +HETATM10016 H2 HOH A3110 11.775 40.210 42.522 1.00 0.00 H +HETATM10017 O HOH A3111 6.849 40.266 53.990 1.00 0.00 O +HETATM10018 H1 HOH A3111 6.228 40.648 54.611 1.00 0.00 H +HETATM10019 H2 HOH A3111 7.688 40.283 54.450 1.00 0.00 H +HETATM10020 O HOH A3112 9.814 42.257 45.938 1.00 0.00 O +HETATM10021 H1 HOH A3112 9.086 42.175 46.555 1.00 0.00 H +HETATM10022 H2 HOH A3112 9.568 41.699 45.201 1.00 0.00 H +HETATM10023 O HOH A3113 6.663 40.755 43.461 1.00 0.00 O +HETATM10024 H1 HOH A3113 6.599 40.454 42.554 1.00 0.00 H +HETATM10025 H2 HOH A3113 7.598 40.712 43.661 1.00 0.00 H +HETATM10026 O HOH A3114 7.981 43.304 38.399 1.00 0.00 O +HETATM10027 H1 HOH A3114 7.305 42.883 38.930 1.00 0.00 H +HETATM10028 H2 HOH A3114 7.499 43.901 37.827 1.00 0.00 H +HETATM10029 O HOH A3115 10.623 38.956 46.041 1.00 0.00 O +HETATM10030 H1 HOH A3115 10.641 39.269 46.946 1.00 0.00 H +HETATM10031 H2 HOH A3115 10.284 38.063 46.103 1.00 0.00 H +HETATM10032 O HOH A3116 6.071 44.281 36.303 1.00 0.00 O +HETATM10033 H1 HOH A3116 5.755 43.401 36.506 1.00 0.00 H +HETATM10034 H2 HOH A3116 6.648 44.160 35.549 1.00 0.00 H +HETATM10035 O HOH A3117 15.505 36.977 50.989 1.00 0.00 O +HETATM10036 H1 HOH A3117 15.371 36.079 51.293 1.00 0.00 H +HETATM10037 H2 HOH A3117 15.112 36.997 50.117 1.00 0.00 H +HETATM10038 O HOH A3118 7.081 43.961 46.056 1.00 0.00 O +HETATM10039 H1 HOH A3118 7.283 43.415 46.816 1.00 0.00 H +HETATM10040 H2 HOH A3118 6.603 44.707 46.418 1.00 0.00 H +HETATM10041 O HOH A3119 5.312 42.656 48.629 1.00 0.00 O +HETATM10042 H1 HOH A3119 5.432 42.676 49.578 1.00 0.00 H +HETATM10043 H2 HOH A3119 6.146 42.333 48.289 1.00 0.00 H +HETATM10044 O HOH A3120 14.005 45.814 45.118 1.00 0.00 O +HETATM10045 H1 HOH A3120 14.646 46.204 44.523 1.00 0.00 H +HETATM10046 H2 HOH A3120 13.450 45.276 44.553 1.00 0.00 H +HETATM10047 O HOH A3121 9.782 38.649 38.624 1.00 0.00 O +HETATM10048 H1 HOH A3121 9.049 38.083 38.382 1.00 0.00 H +HETATM10049 H2 HOH A3121 9.561 39.501 38.247 1.00 0.00 H +HETATM10050 O HOH A3122 8.617 45.222 51.113 1.00 0.00 O +HETATM10051 H1 HOH A3122 8.775 44.569 50.431 1.00 0.00 H +HETATM10052 H2 HOH A3122 7.781 45.622 50.872 1.00 0.00 H +HETATM10053 O HOH A3123 11.794 41.859 36.865 1.00 0.00 O +HETATM10054 H1 HOH A3123 12.183 42.495 36.265 1.00 0.00 H +HETATM10055 H2 HOH A3123 12.238 41.036 36.661 1.00 0.00 H +HETATM10056 O HOH A3124 7.856 47.117 38.242 1.00 0.00 O +HETATM10057 H1 HOH A3124 7.185 47.279 37.579 1.00 0.00 H +HETATM10058 H2 HOH A3124 7.374 47.091 39.069 1.00 0.00 H +HETATM10059 O HOH A3125 4.596 43.659 52.802 1.00 0.00 O +HETATM10060 H1 HOH A3125 4.310 44.501 52.447 1.00 0.00 H +HETATM10061 H2 HOH A3125 5.130 43.274 52.107 1.00 0.00 H +HETATM10062 O HOH A3126 8.493 48.903 49.485 1.00 0.00 O +HETATM10063 H1 HOH A3126 7.740 48.527 49.028 1.00 0.00 H +HETATM10064 H2 HOH A3126 8.337 48.702 50.408 1.00 0.00 H +HETATM10065 O HOH A3127 12.994 43.845 35.311 1.00 0.00 O +HETATM10066 H1 HOH A3127 12.726 43.985 34.403 1.00 0.00 H +HETATM10067 H2 HOH A3127 13.911 44.119 35.336 1.00 0.00 H +HETATM10068 O HOH A3128 14.301 46.225 50.033 1.00 0.00 O +HETATM10069 H1 HOH A3128 14.774 46.921 50.489 1.00 0.00 H +HETATM10070 H2 HOH A3128 14.628 46.263 49.134 1.00 0.00 H +HETATM10071 O HOH A3129 11.647 47.696 42.108 1.00 0.00 O +HETATM10072 H1 HOH A3129 10.990 47.349 41.505 1.00 0.00 H +HETATM10073 H2 HOH A3129 11.273 47.553 42.978 1.00 0.00 H +HETATM10074 O HOH A3130 6.527 46.970 40.632 1.00 0.00 O +HETATM10075 H1 HOH A3130 7.118 47.012 41.384 1.00 0.00 H +HETATM10076 H2 HOH A3130 5.739 47.430 40.921 1.00 0.00 H +HETATM10077 O HOH A3131 4.415 45.220 39.990 1.00 0.00 O +HETATM10078 H1 HOH A3131 5.281 45.616 40.091 1.00 0.00 H +HETATM10079 H2 HOH A3131 4.426 44.467 40.582 1.00 0.00 H +HETATM10080 O HOH A3132 10.448 47.148 44.525 1.00 0.00 O +HETATM10081 H1 HOH A3132 9.953 46.329 44.529 1.00 0.00 H +HETATM10082 H2 HOH A3132 10.936 47.137 45.349 1.00 0.00 H +HETATM10083 O HOH A3133 13.514 48.565 35.150 1.00 0.00 O +HETATM10084 H1 HOH A3133 13.948 48.105 35.868 1.00 0.00 H +HETATM10085 H2 HOH A3133 14.045 48.362 34.380 1.00 0.00 H +HETATM10086 O HOH A3134 10.811 50.067 48.783 1.00 0.00 O +HETATM10087 H1 HOH A3134 10.567 50.889 48.356 1.00 0.00 H +HETATM10088 H2 HOH A3134 9.977 49.624 48.940 1.00 0.00 H +HETATM10089 O HOH A3135 14.829 47.175 37.120 1.00 0.00 O +HETATM10090 H1 HOH A3135 14.065 47.175 37.697 1.00 0.00 H +HETATM10091 H2 HOH A3135 15.522 46.768 37.639 1.00 0.00 H +HETATM10092 O HOH A3136 7.807 48.086 52.087 1.00 0.00 O +HETATM10093 H1 HOH A3136 7.991 47.608 52.896 1.00 0.00 H +HETATM10094 H2 HOH A3136 7.190 47.528 51.615 1.00 0.00 H +HETATM10095 O HOH A3137 10.465 39.404 48.753 1.00 0.00 O +HETATM10096 H1 HOH A3137 10.802 38.628 49.201 1.00 0.00 H +HETATM10097 H2 HOH A3137 9.531 39.416 48.964 1.00 0.00 H +HETATM10098 O HOH A3138 14.330 38.381 38.698 1.00 0.00 O +HETATM10099 H1 HOH A3138 13.900 38.850 37.984 1.00 0.00 H +HETATM10100 H2 HOH A3138 14.540 37.523 38.330 1.00 0.00 H +HETATM10101 O HOH A3139 6.046 42.005 39.857 1.00 0.00 O +HETATM10102 H1 HOH A3139 5.489 42.391 40.533 1.00 0.00 H +HETATM10103 H2 HOH A3139 6.322 41.165 40.224 1.00 0.00 H +HETATM10104 O HOH A3140 7.886 41.958 47.962 1.00 0.00 O +HETATM10105 H1 HOH A3140 8.491 42.375 48.575 1.00 0.00 H +HETATM10106 H2 HOH A3140 7.855 41.043 48.241 1.00 0.00 H +HETATM10107 O HOH A3141 10.681 37.780 41.052 1.00 0.00 O +HETATM10108 H1 HOH A3141 10.340 38.089 40.213 1.00 0.00 H +HETATM10109 H2 HOH A3141 11.542 38.192 41.127 1.00 0.00 H +HETATM10110 O HOH A3142 5.191 41.891 37.204 1.00 0.00 O +HETATM10111 H1 HOH A3142 5.303 40.953 37.045 1.00 0.00 H +HETATM10112 H2 HOH A3142 5.336 41.993 38.144 1.00 0.00 H +HETATM10113 O HOH A3143 15.173 39.613 47.673 1.00 0.00 O +HETATM10114 H1 HOH A3143 14.390 40.043 48.018 1.00 0.00 H +HETATM10115 H2 HOH A3143 15.895 40.185 47.933 1.00 0.00 H +HETATM10116 O HOH A3144 12.492 44.154 43.561 1.00 0.00 O +HETATM10117 H1 HOH A3144 11.587 43.846 43.502 1.00 0.00 H +HETATM10118 H2 HOH A3144 12.996 43.373 43.789 1.00 0.00 H +HETATM10119 O HOH A3145 1.553 45.018 35.472 1.00 0.00 O +HETATM10120 H1 HOH A3145 2.117 44.972 36.244 1.00 0.00 H +HETATM10121 H2 HOH A3145 2.092 44.673 34.760 1.00 0.00 H +HETATM10122 O HOH A3146 9.157 49.707 53.870 1.00 0.00 O +HETATM10123 H1 HOH A3146 8.648 49.397 53.120 1.00 0.00 H +HETATM10124 H2 HOH A3146 8.922 49.112 54.581 1.00 0.00 H +HETATM10125 O HOH A3147 6.033 47.060 36.233 1.00 0.00 O +HETATM10126 H1 HOH A3147 5.971 46.105 36.221 1.00 0.00 H +HETATM10127 H2 HOH A3147 5.507 47.343 35.485 1.00 0.00 H +HETATM10128 O HOH A3148 6.252 46.424 50.570 1.00 0.00 O +HETATM10129 H1 HOH A3148 5.371 46.290 50.921 1.00 0.00 H +HETATM10130 H2 HOH A3148 6.114 46.897 49.750 1.00 0.00 H +HETATM10131 O HOH A3149 9.135 45.958 36.064 1.00 0.00 O +HETATM10132 H1 HOH A3149 8.681 46.380 36.793 1.00 0.00 H +HETATM10133 H2 HOH A3149 9.991 45.721 36.419 1.00 0.00 H +HETATM10134 O HOH A3150 11.707 48.641 51.001 1.00 0.00 O +HETATM10135 H1 HOH A3150 11.758 49.244 51.743 1.00 0.00 H +HETATM10136 H2 HOH A3150 11.314 49.159 50.298 1.00 0.00 H +HETATM10137 O HOH A3151 3.500 44.929 37.381 1.00 0.00 O +HETATM10138 H1 HOH A3151 3.673 45.061 38.313 1.00 0.00 H +HETATM10139 H2 HOH A3151 4.363 44.777 36.997 1.00 0.00 H +HETATM10140 O HOH A3152 8.062 44.219 34.281 1.00 0.00 O +HETATM10141 H1 HOH A3152 8.774 43.665 33.962 1.00 0.00 H +HETATM10142 H2 HOH A3152 8.479 44.804 34.914 1.00 0.00 H +HETATM10143 O HOH A3153 11.275 45.962 51.223 1.00 0.00 O +HETATM10144 H1 HOH A3153 11.447 46.904 51.207 1.00 0.00 H +HETATM10145 H2 HOH A3153 10.323 45.894 51.299 1.00 0.00 H +HETATM10146 O HOH A3154 12.945 44.091 52.208 1.00 0.00 O +HETATM10147 H1 HOH A3154 13.362 43.764 51.411 1.00 0.00 H +HETATM10148 H2 HOH A3154 12.400 44.820 51.913 1.00 0.00 H +HETATM10149 O HOH A3155 3.673 39.269 51.914 1.00 0.00 O +HETATM10150 H1 HOH A3155 2.903 39.351 51.352 1.00 0.00 H +HETATM10151 H2 HOH A3155 3.579 39.975 52.554 1.00 0.00 H +HETATM10152 O HOH A3156 6.730 37.562 47.190 1.00 0.00 O +HETATM10153 H1 HOH A3156 6.625 37.876 46.292 1.00 0.00 H +HETATM10154 H2 HOH A3156 6.231 36.746 47.218 1.00 0.00 H +HETATM10155 O HOH A3157 6.141 47.931 48.298 1.00 0.00 O +HETATM10156 H1 HOH A3157 5.927 47.239 47.672 1.00 0.00 H +HETATM10157 H2 HOH A3157 5.699 48.708 47.957 1.00 0.00 H +HETATM10158 O HOH A3158 9.651 43.119 49.627 1.00 0.00 O +HETATM10159 H1 HOH A3158 10.077 42.707 50.378 1.00 0.00 H +HETATM10160 H2 HOH A3158 10.333 43.662 49.233 1.00 0.00 H +HETATM10161 O HOH A3159 11.481 44.925 48.630 1.00 0.00 O +HETATM10162 H1 HOH A3159 11.598 45.621 47.984 1.00 0.00 H +HETATM10163 H2 HOH A3159 11.618 45.356 49.474 1.00 0.00 H +HETATM10164 O HOH A3160 3.398 41.759 34.990 1.00 0.00 O +HETATM10165 H1 HOH A3160 3.257 42.654 34.680 1.00 0.00 H +HETATM10166 H2 HOH A3160 3.854 41.864 35.825 1.00 0.00 H +HETATM10167 O HOH A3161 6.389 39.433 51.508 1.00 0.00 O +HETATM10168 H1 HOH A3161 6.601 39.712 52.399 1.00 0.00 H +HETATM10169 H2 HOH A3161 5.443 39.286 51.522 1.00 0.00 H +HETATM10170 O HOH A3162 11.905 39.805 52.560 1.00 0.00 O +HETATM10171 H1 HOH A3162 11.374 39.011 52.490 1.00 0.00 H +HETATM10172 H2 HOH A3162 12.801 39.485 52.664 1.00 0.00 H +HETATM10173 O HOH A3163 11.614 37.038 37.321 1.00 0.00 O +HETATM10174 H1 HOH A3163 11.721 36.255 37.861 1.00 0.00 H +HETATM10175 H2 HOH A3163 11.006 37.589 37.815 1.00 0.00 H +HETATM10176 O HOH A3164 5.546 39.234 37.004 1.00 0.00 O +HETATM10177 H1 HOH A3164 5.087 38.721 36.339 1.00 0.00 H +HETATM10178 H2 HOH A3164 5.537 38.678 37.783 1.00 0.00 H +HETATM10179 O HOH A3165 3.934 47.529 41.515 1.00 0.00 O +HETATM10180 H1 HOH A3165 3.166 48.079 41.358 1.00 0.00 H +HETATM10181 H2 HOH A3165 3.784 46.749 40.981 1.00 0.00 H +HETATM10182 O HOH A3166 16.862 48.995 36.347 1.00 0.00 O +HETATM10183 H1 HOH A3166 16.043 48.582 36.620 1.00 0.00 H +HETATM10184 H2 HOH A3166 16.839 48.963 35.391 1.00 0.00 H +HETATM10185 O HOH A3167 16.493 45.671 38.529 1.00 0.00 O +HETATM10186 H1 HOH A3167 17.440 45.553 38.596 1.00 0.00 H +HETATM10187 H2 HOH A3167 16.132 45.107 39.214 1.00 0.00 H +HETATM10188 O HOH A3168 16.011 46.765 43.477 1.00 0.00 O +HETATM10189 H1 HOH A3168 16.348 45.908 43.218 1.00 0.00 H +HETATM10190 H2 HOH A3168 16.426 47.379 42.870 1.00 0.00 H +HETATM10191 O HOH A3169 13.247 48.725 48.521 1.00 0.00 O +HETATM10192 H1 HOH A3169 12.503 49.324 48.463 1.00 0.00 H +HETATM10193 H2 HOH A3169 13.173 48.335 49.392 1.00 0.00 H +HETATM10194 O HOH A3170 15.551 44.872 35.567 1.00 0.00 O +HETATM10195 H1 HOH A3170 15.317 45.658 36.060 1.00 0.00 H +HETATM10196 H2 HOH A3170 16.185 44.420 36.123 1.00 0.00 H +HETATM10197 O HOH A3171 12.907 39.387 36.601 1.00 0.00 O +HETATM10198 H1 HOH A3171 13.293 39.376 35.725 1.00 0.00 H +HETATM10199 H2 HOH A3171 12.412 38.570 36.656 1.00 0.00 H +HETATM10200 O HOH A3172 15.293 44.018 40.325 1.00 0.00 O +HETATM10201 H1 HOH A3172 15.162 43.083 40.167 1.00 0.00 H +HETATM10202 H2 HOH A3172 14.416 44.357 40.501 1.00 0.00 H +HETATM10203 O HOH A3173 14.253 43.524 49.916 1.00 0.00 O +HETATM10204 H1 HOH A3173 14.494 43.264 49.026 1.00 0.00 H +HETATM10205 H2 HOH A3173 14.263 44.481 49.897 1.00 0.00 H +HETATM10206 O HOH A3174 14.322 38.377 53.165 1.00 0.00 O +HETATM10207 H1 HOH A3174 15.069 38.208 53.739 1.00 0.00 H +HETATM10208 H2 HOH A3174 14.615 38.089 52.300 1.00 0.00 H +HETATM10209 O HOH A3175 14.141 42.080 44.137 1.00 0.00 O +HETATM10210 H1 HOH A3175 14.525 41.513 43.469 1.00 0.00 H +HETATM10211 H2 HOH A3175 14.893 42.467 44.585 1.00 0.00 H +HETATM10212 O HOH A3176 14.886 42.880 47.329 1.00 0.00 O +HETATM10213 H1 HOH A3176 13.989 42.806 47.004 1.00 0.00 H +HETATM10214 H2 HOH A3176 15.418 42.987 46.541 1.00 0.00 H +HETATM10215 O HOH A3177 14.678 41.406 40.074 1.00 0.00 O +HETATM10216 H1 HOH A3177 14.828 40.946 40.900 1.00 0.00 H +HETATM10217 H2 HOH A3177 13.732 41.353 39.939 1.00 0.00 H +HETATM10218 O HOH A3178 15.571 40.416 42.530 1.00 0.00 O +HETATM10219 H1 HOH A3178 15.631 39.915 43.344 1.00 0.00 H +HETATM10220 H2 HOH A3178 16.448 40.359 42.149 1.00 0.00 H +HETATM10221 O HOH A3179 14.315 37.155 48.507 1.00 0.00 O +HETATM10222 H1 HOH A3179 14.676 37.991 48.212 1.00 0.00 H +HETATM10223 H2 HOH A3179 14.292 36.612 47.719 1.00 0.00 H +HETATM10224 O HOH A3180 17.961 37.037 33.608 1.00 0.00 O +HETATM10225 H1 HOH A3180 17.844 36.177 34.012 1.00 0.00 H +HETATM10226 H2 HOH A3180 18.828 37.321 33.897 1.00 0.00 H +HETATM10227 O HOH A3181 16.843 38.284 39.714 1.00 0.00 O +HETATM10228 H1 HOH A3181 15.968 38.506 39.396 1.00 0.00 H +HETATM10229 H2 HOH A3181 17.334 38.053 38.924 1.00 0.00 H +HETATM10230 O HOH A3182 7.803 37.045 52.034 1.00 0.00 O +HETATM10231 H1 HOH A3182 7.458 37.912 51.824 1.00 0.00 H +HETATM10232 H2 HOH A3182 8.750 37.172 52.095 1.00 0.00 H +HETATM10233 O HOH A3183 10.593 37.328 52.141 1.00 0.00 O +HETATM10234 H1 HOH A3183 11.000 37.283 51.276 1.00 0.00 H +HETATM10235 H2 HOH A3183 11.114 36.734 52.682 1.00 0.00 H +HETATM10236 O HOH A3184 11.042 35.184 48.133 1.00 0.00 O +HETATM10237 H1 HOH A3184 10.535 35.675 47.487 1.00 0.00 H +HETATM10238 H2 HOH A3184 10.419 34.555 48.497 1.00 0.00 H +HETATM10239 O HOH A3185 11.820 37.202 49.725 1.00 0.00 O +HETATM10240 H1 HOH A3185 11.510 36.460 49.206 1.00 0.00 H +HETATM10241 H2 HOH A3185 12.727 37.328 49.445 1.00 0.00 H +HETATM10242 O HOH A3186 9.262 36.610 46.597 1.00 0.00 O +HETATM10243 H1 HOH A3186 8.479 37.021 46.963 1.00 0.00 H +HETATM10244 H2 HOH A3186 8.927 35.888 46.065 1.00 0.00 H +HETATM10245 O HOH A3187 13.502 37.277 43.850 1.00 0.00 O +HETATM10246 H1 HOH A3187 14.292 37.354 43.315 1.00 0.00 H +HETATM10247 H2 HOH A3187 13.209 38.180 43.975 1.00 0.00 H +HETATM10248 O HOH A3188 15.546 37.319 41.995 1.00 0.00 O +HETATM10249 H1 HOH A3188 15.450 36.374 41.879 1.00 0.00 H +HETATM10250 H2 HOH A3188 16.069 37.601 41.244 1.00 0.00 H +HETATM10251 O HOH A3189 6.674 39.530 40.998 1.00 0.00 O +HETATM10252 H1 HOH A3189 6.251 38.979 40.339 1.00 0.00 H +HETATM10253 H2 HOH A3189 7.289 38.946 41.440 1.00 0.00 H +HETATM10254 O HOH A3190 11.504 35.742 42.692 1.00 0.00 O +HETATM10255 H1 HOH A3190 12.196 36.150 43.213 1.00 0.00 H +HETATM10256 H2 HOH A3190 11.188 36.443 42.122 1.00 0.00 H +HETATM10257 O HOH A3191 15.197 35.998 37.679 1.00 0.00 O +HETATM10258 H1 HOH A3191 15.164 35.176 38.169 1.00 0.00 H +HETATM10259 H2 HOH A3191 15.009 35.745 36.775 1.00 0.00 H +HETATM10260 O HOH A3192 5.877 37.650 39.192 1.00 0.00 O +HETATM10261 H1 HOH A3192 6.702 37.294 38.863 1.00 0.00 H +HETATM10262 H2 HOH A3192 5.252 36.930 39.099 1.00 0.00 H +HETATM10263 O HOH A3193 3.829 37.276 53.849 1.00 0.00 O +HETATM10264 H1 HOH A3193 3.763 37.857 53.091 1.00 0.00 H +HETATM10265 H2 HOH A3193 4.527 36.662 53.620 1.00 0.00 H +HETATM10266 O HOH A3194 12.228 35.716 53.691 1.00 0.00 O +HETATM10267 H1 HOH A3194 11.840 35.836 54.558 1.00 0.00 H +HETATM10268 H2 HOH A3194 13.169 35.649 53.856 1.00 0.00 H +HETATM10269 O HOH A3195 9.495 44.021 24.549 1.00 0.00 O +HETATM10270 H1 HOH A3195 9.274 43.151 24.881 1.00 0.00 H +HETATM10271 H2 HOH A3195 9.347 43.961 23.605 1.00 0.00 H +HETATM10272 O HOH A3196 7.747 45.723 25.697 1.00 0.00 O +HETATM10273 H1 HOH A3196 7.387 45.206 26.417 1.00 0.00 H +HETATM10274 H2 HOH A3196 8.356 45.129 25.258 1.00 0.00 H +HETATM10275 O HOH A3197 11.279 48.566 23.762 1.00 0.00 O +HETATM10276 H1 HOH A3197 10.460 48.507 24.254 1.00 0.00 H +HETATM10277 H2 HOH A3197 11.961 48.378 24.407 1.00 0.00 H +HETATM10278 O HOH A3198 6.209 47.885 25.239 1.00 0.00 O +HETATM10279 H1 HOH A3198 6.882 48.555 25.115 1.00 0.00 H +HETATM10280 H2 HOH A3198 6.699 47.078 25.393 1.00 0.00 H +HETATM10281 O HOH A3199 8.885 41.668 25.750 1.00 0.00 O +HETATM10282 H1 HOH A3199 8.009 41.286 25.790 1.00 0.00 H +HETATM10283 H2 HOH A3199 9.396 41.042 25.236 1.00 0.00 H +HETATM10284 O HOH A3200 13.579 36.864 22.371 1.00 0.00 O +HETATM10285 H1 HOH A3200 13.844 36.183 21.753 1.00 0.00 H +HETATM10286 H2 HOH A3200 13.990 36.612 23.197 1.00 0.00 H +HETATM10287 O HOH A3201 6.100 41.767 26.756 1.00 0.00 O +HETATM10288 H1 HOH A3201 6.267 42.691 26.941 1.00 0.00 H +HETATM10289 H2 HOH A3201 6.235 41.326 27.595 1.00 0.00 H +HETATM10290 O HOH A3202 17.332 40.857 29.476 1.00 0.00 O +HETATM10291 H1 HOH A3202 16.743 41.555 29.190 1.00 0.00 H +HETATM10292 H2 HOH A3202 17.859 41.257 30.168 1.00 0.00 H +HETATM10293 O HOH A3203 8.623 46.561 20.643 1.00 0.00 O +HETATM10294 H1 HOH A3203 7.766 46.981 20.715 1.00 0.00 H +HETATM10295 H2 HOH A3203 9.250 47.271 20.782 1.00 0.00 H +HETATM10296 O HOH A3204 4.590 45.589 28.975 1.00 0.00 O +HETATM10297 H1 HOH A3204 3.962 44.869 28.913 1.00 0.00 H +HETATM10298 H2 HOH A3204 4.330 46.194 28.281 1.00 0.00 H +HETATM10299 O HOH A3205 11.869 40.882 26.603 1.00 0.00 O +HETATM10300 H1 HOH A3205 11.556 40.126 27.100 1.00 0.00 H +HETATM10301 H2 HOH A3205 11.511 40.756 25.724 1.00 0.00 H +HETATM10302 O HOH A3206 14.750 38.423 26.757 1.00 0.00 O +HETATM10303 H1 HOH A3206 15.554 37.914 26.648 1.00 0.00 H +HETATM10304 H2 HOH A3206 14.806 38.771 27.646 1.00 0.00 H +HETATM10305 O HOH A3207 5.849 37.068 24.718 1.00 0.00 O +HETATM10306 H1 HOH A3207 6.239 36.356 24.211 1.00 0.00 H +HETATM10307 H2 HOH A3207 5.323 36.627 25.386 1.00 0.00 H +HETATM10308 O HOH A3208 11.201 47.892 21.066 1.00 0.00 O +HETATM10309 H1 HOH A3208 11.445 46.988 21.260 1.00 0.00 H +HETATM10310 H2 HOH A3208 11.205 48.330 21.917 1.00 0.00 H +HETATM10311 O HOH A3209 11.627 47.171 27.887 1.00 0.00 O +HETATM10312 H1 HOH A3209 11.999 47.174 27.005 1.00 0.00 H +HETATM10313 H2 HOH A3209 12.105 47.858 28.351 1.00 0.00 H +HETATM10314 O HOH A3210 9.204 44.188 21.838 1.00 0.00 O +HETATM10315 H1 HOH A3210 8.712 43.538 21.335 1.00 0.00 H +HETATM10316 H2 HOH A3210 8.934 45.030 21.471 1.00 0.00 H +HETATM10317 O HOH A3211 9.537 40.697 19.632 1.00 0.00 O +HETATM10318 H1 HOH A3211 9.026 41.420 19.996 1.00 0.00 H +HETATM10319 H2 HOH A3211 10.410 41.064 19.497 1.00 0.00 H +HETATM10320 O HOH A3212 14.835 45.870 27.517 1.00 0.00 O +HETATM10321 H1 HOH A3212 14.216 46.221 26.877 1.00 0.00 H +HETATM10322 H2 HOH A3212 15.237 45.121 27.075 1.00 0.00 H +HETATM10323 O HOH A3213 11.753 45.338 21.965 1.00 0.00 O +HETATM10324 H1 HOH A3213 10.986 44.815 21.732 1.00 0.00 H +HETATM10325 H2 HOH A3213 11.779 45.312 22.922 1.00 0.00 H +HETATM10326 O HOH A3214 12.792 42.545 28.641 1.00 0.00 O +HETATM10327 H1 HOH A3214 12.202 43.292 28.743 1.00 0.00 H +HETATM10328 H2 HOH A3214 12.365 41.990 27.989 1.00 0.00 H +HETATM10329 O HOH A3215 4.821 42.523 24.388 1.00 0.00 O +HETATM10330 H1 HOH A3215 5.281 42.249 25.182 1.00 0.00 H +HETATM10331 H2 HOH A3215 3.898 42.537 24.639 1.00 0.00 H +HETATM10332 O HOH A3216 4.159 47.548 27.017 1.00 0.00 O +HETATM10333 H1 HOH A3216 4.877 47.642 26.391 1.00 0.00 H +HETATM10334 H2 HOH A3216 4.152 48.375 27.499 1.00 0.00 H +HETATM10335 O HOH A3217 3.069 43.345 29.087 1.00 0.00 O +HETATM10336 H1 HOH A3217 2.247 42.865 29.186 1.00 0.00 H +HETATM10337 H2 HOH A3217 3.695 42.862 29.627 1.00 0.00 H +HETATM10338 O HOH A3218 2.062 47.637 34.759 1.00 0.00 O +HETATM10339 H1 HOH A3218 1.826 46.743 35.010 1.00 0.00 H +HETATM10340 H2 HOH A3218 1.351 48.177 35.104 1.00 0.00 H +HETATM10341 O HOH A3219 11.147 43.841 18.886 1.00 0.00 O +HETATM10342 H1 HOH A3219 11.502 42.968 19.052 1.00 0.00 H +HETATM10343 H2 HOH A3219 11.919 44.389 18.743 1.00 0.00 H +HETATM10344 O HOH A3220 14.703 35.787 18.160 1.00 0.00 O +HETATM10345 H1 HOH A3220 14.679 35.497 19.071 1.00 0.00 H +HETATM10346 H2 HOH A3220 15.405 36.437 18.134 1.00 0.00 H +HETATM10347 O HOH A3221 16.736 48.420 33.655 1.00 0.00 O +HETATM10348 H1 HOH A3221 15.921 48.536 33.165 1.00 0.00 H +HETATM10349 H2 HOH A3221 16.907 47.479 33.614 1.00 0.00 H +HETATM10350 O HOH A3222 9.217 49.662 15.036 1.00 0.00 O +HETATM10351 H1 HOH A3222 9.180 48.958 15.684 1.00 0.00 H +HETATM10352 H2 HOH A3222 8.940 50.442 15.515 1.00 0.00 H +HETATM10353 O HOH A3223 15.422 42.325 32.379 1.00 0.00 O +HETATM10354 H1 HOH A3223 15.140 43.180 32.053 1.00 0.00 H +HETATM10355 H2 HOH A3223 14.808 41.704 31.986 1.00 0.00 H +HETATM10356 O HOH A3224 4.551 35.893 26.792 1.00 0.00 O +HETATM10357 H1 HOH A3224 4.617 35.033 27.207 1.00 0.00 H +HETATM10358 H2 HOH A3224 4.783 36.511 27.485 1.00 0.00 H +HETATM10359 O HOH A3225 8.308 39.418 31.110 1.00 0.00 O +HETATM10360 H1 HOH A3225 7.868 39.793 31.872 1.00 0.00 H +HETATM10361 H2 HOH A3225 8.067 38.491 31.126 1.00 0.00 H +HETATM10362 O HOH A3226 13.434 41.011 30.826 1.00 0.00 O +HETATM10363 H1 HOH A3226 12.605 40.568 31.007 1.00 0.00 H +HETATM10364 H2 HOH A3226 13.228 41.627 30.123 1.00 0.00 H +HETATM10365 O HOH A3227 10.164 42.781 33.198 1.00 0.00 O +HETATM10366 H1 HOH A3227 10.510 41.916 33.418 1.00 0.00 H +HETATM10367 H2 HOH A3227 10.942 43.317 33.039 1.00 0.00 H +HETATM10368 O HOH A3228 6.631 37.120 20.670 1.00 0.00 O +HETATM10369 H1 HOH A3228 5.805 36.652 20.549 1.00 0.00 H +HETATM10370 H2 HOH A3228 7.294 36.431 20.700 1.00 0.00 H +HETATM10371 O HOH A3229 5.867 37.134 28.992 1.00 0.00 O +HETATM10372 H1 HOH A3229 6.132 37.832 28.393 1.00 0.00 H +HETATM10373 H2 HOH A3229 6.400 37.275 29.774 1.00 0.00 H +HETATM10374 O HOH A3230 11.791 41.346 21.914 1.00 0.00 O +HETATM10375 H1 HOH A3230 11.941 41.350 20.969 1.00 0.00 H +HETATM10376 H2 HOH A3230 12.624 41.630 22.290 1.00 0.00 H +HETATM10377 O HOH A3231 5.940 42.918 33.066 1.00 0.00 O +HETATM10378 H1 HOH A3231 6.275 42.023 33.130 1.00 0.00 H +HETATM10379 H2 HOH A3231 6.665 43.467 33.363 1.00 0.00 H +HETATM10380 O HOH A3232 10.677 40.278 24.172 1.00 0.00 O +HETATM10381 H1 HOH A3232 10.963 40.739 23.383 1.00 0.00 H +HETATM10382 H2 HOH A3232 10.744 39.351 23.944 1.00 0.00 H +HETATM10383 O HOH A3233 7.850 39.482 35.612 1.00 0.00 O +HETATM10384 H1 HOH A3233 7.067 39.362 36.150 1.00 0.00 H +HETATM10385 H2 HOH A3233 8.419 40.044 36.137 1.00 0.00 H +HETATM10386 O HOH A3234 9.211 42.665 28.351 1.00 0.00 O +HETATM10387 H1 HOH A3234 9.865 43.364 28.389 1.00 0.00 H +HETATM10388 H2 HOH A3234 9.246 42.355 27.446 1.00 0.00 H +HETATM10389 O HOH A3235 6.268 38.840 26.824 1.00 0.00 O +HETATM10390 H1 HOH A3235 6.226 38.301 26.034 1.00 0.00 H +HETATM10391 H2 HOH A3235 6.038 39.720 26.526 1.00 0.00 H +HETATM10392 O HOH A3236 7.615 42.476 20.411 1.00 0.00 O +HETATM10393 H1 HOH A3236 7.141 42.072 21.138 1.00 0.00 H +HETATM10394 H2 HOH A3236 6.953 42.593 19.730 1.00 0.00 H +HETATM10395 O HOH A3237 10.804 38.729 27.943 1.00 0.00 O +HETATM10396 H1 HOH A3237 10.875 39.164 28.793 1.00 0.00 H +HETATM10397 H2 HOH A3237 10.250 37.967 28.110 1.00 0.00 H +HETATM10398 O HOH A3238 5.353 41.953 18.595 1.00 0.00 O +HETATM10399 H1 HOH A3238 5.615 41.104 18.952 1.00 0.00 H +HETATM10400 H2 HOH A3238 4.494 41.794 18.203 1.00 0.00 H +HETATM10401 O HOH A3239 15.394 37.548 33.039 1.00 0.00 O +HETATM10402 H1 HOH A3239 16.342 37.456 33.130 1.00 0.00 H +HETATM10403 H2 HOH A3239 15.207 37.229 32.156 1.00 0.00 H +HETATM10404 O HOH A3240 6.731 44.263 27.801 1.00 0.00 O +HETATM10405 H1 HOH A3240 7.375 44.011 28.463 1.00 0.00 H +HETATM10406 H2 HOH A3240 6.060 44.740 28.290 1.00 0.00 H +HETATM10407 O HOH A3241 4.863 42.016 30.654 1.00 0.00 O +HETATM10408 H1 HOH A3241 5.235 42.445 31.424 1.00 0.00 H +HETATM10409 H2 HOH A3241 5.622 41.679 30.177 1.00 0.00 H +HETATM10410 O HOH A3242 13.186 47.196 25.578 1.00 0.00 O +HETATM10411 H1 HOH A3242 14.027 47.343 25.144 1.00 0.00 H +HETATM10412 H2 HOH A3242 12.803 46.453 25.112 1.00 0.00 H +HETATM10413 O HOH A3243 9.367 38.233 20.770 1.00 0.00 O +HETATM10414 H1 HOH A3243 8.424 38.073 20.805 1.00 0.00 H +HETATM10415 H2 HOH A3243 9.447 39.114 20.405 1.00 0.00 H +HETATM10416 O HOH A3244 7.440 45.648 31.835 1.00 0.00 O +HETATM10417 H1 HOH A3244 7.809 44.889 31.384 1.00 0.00 H +HETATM10418 H2 HOH A3244 7.666 45.513 32.756 1.00 0.00 H +HETATM10419 O HOH A3245 12.241 41.279 19.126 1.00 0.00 O +HETATM10420 H1 HOH A3245 12.731 41.664 18.399 1.00 0.00 H +HETATM10421 H2 HOH A3245 12.399 40.338 19.049 1.00 0.00 H +HETATM10422 O HOH A3246 6.108 47.537 20.728 1.00 0.00 O +HETATM10423 H1 HOH A3246 5.524 47.370 19.988 1.00 0.00 H +HETATM10424 H2 HOH A3246 5.568 47.376 21.501 1.00 0.00 H +HETATM10425 O HOH A3247 3.566 44.227 33.625 1.00 0.00 O +HETATM10426 H1 HOH A3247 3.641 44.944 32.996 1.00 0.00 H +HETATM10427 H2 HOH A3247 4.352 43.700 33.482 1.00 0.00 H +HETATM10428 O HOH A3248 8.157 48.150 30.850 1.00 0.00 O +HETATM10429 H1 HOH A3248 7.939 47.232 31.009 1.00 0.00 H +HETATM10430 H2 HOH A3248 7.726 48.625 31.561 1.00 0.00 H +HETATM10431 O HOH A3249 13.613 42.466 17.082 1.00 0.00 O +HETATM10432 H1 HOH A3249 13.108 43.116 16.593 1.00 0.00 H +HETATM10433 H2 HOH A3249 14.340 42.962 17.457 1.00 0.00 H +HETATM10434 O HOH A3250 14.350 47.036 29.936 1.00 0.00 O +HETATM10435 H1 HOH A3250 13.942 47.858 29.665 1.00 0.00 H +HETATM10436 H2 HOH A3250 14.574 46.598 29.114 1.00 0.00 H +HETATM10437 O HOH A3251 9.147 48.112 25.431 1.00 0.00 O +HETATM10438 H1 HOH A3251 8.790 47.224 25.422 1.00 0.00 H +HETATM10439 H2 HOH A3251 9.118 48.373 26.352 1.00 0.00 H +HETATM10440 O HOH A3252 4.750 46.917 23.086 1.00 0.00 O +HETATM10441 H1 HOH A3252 5.320 47.327 23.737 1.00 0.00 H +HETATM10442 H2 HOH A3252 3.897 46.861 23.517 1.00 0.00 H +HETATM10443 O HOH A3253 4.657 44.324 22.150 1.00 0.00 O +HETATM10444 H1 HOH A3253 4.758 45.218 22.478 1.00 0.00 H +HETATM10445 H2 HOH A3253 4.814 43.769 22.915 1.00 0.00 H +HETATM10446 O HOH A3254 9.015 48.284 28.141 1.00 0.00 O +HETATM10447 H1 HOH A3254 9.868 47.862 28.245 1.00 0.00 H +HETATM10448 H2 HOH A3254 8.637 48.281 29.020 1.00 0.00 H +HETATM10449 O HOH A3255 12.787 48.044 18.719 1.00 0.00 O +HETATM10450 H1 HOH A3255 12.163 48.146 19.438 1.00 0.00 H +HETATM10451 H2 HOH A3255 12.355 48.451 17.968 1.00 0.00 H +HETATM10452 O HOH A3256 10.782 48.997 30.728 1.00 0.00 O +HETATM10453 H1 HOH A3256 9.832 48.881 30.741 1.00 0.00 H +HETATM10454 H2 HOH A3256 11.017 49.142 31.645 1.00 0.00 H +HETATM10455 O HOH A3257 13.380 45.362 18.549 1.00 0.00 O +HETATM10456 H1 HOH A3257 13.120 46.283 18.561 1.00 0.00 H +HETATM10457 H2 HOH A3257 14.186 45.334 19.066 1.00 0.00 H +HETATM10458 O HOH A3258 7.114 48.828 33.385 1.00 0.00 O +HETATM10459 H1 HOH A3258 7.078 49.637 33.897 1.00 0.00 H +HETATM10460 H2 HOH A3258 6.264 48.413 33.532 1.00 0.00 H +HETATM10461 O HOH A3259 10.990 39.674 30.510 1.00 0.00 O +HETATM10462 H1 HOH A3259 11.303 38.796 30.725 1.00 0.00 H +HETATM10463 H2 HOH A3259 10.075 39.678 30.791 1.00 0.00 H +HETATM10464 O HOH A3260 14.555 38.998 20.918 1.00 0.00 O +HETATM10465 H1 HOH A3260 13.947 38.875 20.189 1.00 0.00 H +HETATM10466 H2 HOH A3260 14.209 38.440 21.615 1.00 0.00 H +HETATM10467 O HOH A3261 6.241 41.279 22.375 1.00 0.00 O +HETATM10468 H1 HOH A3261 5.733 41.756 23.031 1.00 0.00 H +HETATM10469 H2 HOH A3261 5.908 40.382 22.419 1.00 0.00 H +HETATM10470 O HOH A3262 7.120 41.114 29.286 1.00 0.00 O +HETATM10471 H1 HOH A3262 7.875 41.606 28.964 1.00 0.00 H +HETATM10472 H2 HOH A3262 7.497 40.435 29.845 1.00 0.00 H +HETATM10473 O HOH A3263 11.024 37.781 22.974 1.00 0.00 O +HETATM10474 H1 HOH A3263 10.500 37.943 22.190 1.00 0.00 H +HETATM10475 H2 HOH A3263 11.901 37.589 22.641 1.00 0.00 H +HETATM10476 O HOH A3264 1.785 39.891 19.413 1.00 0.00 O +HETATM10477 H1 HOH A3264 0.963 39.820 19.899 1.00 0.00 H +HETATM10478 H2 HOH A3264 2.365 39.254 19.830 1.00 0.00 H +HETATM10479 O HOH A3265 15.070 39.287 29.361 1.00 0.00 O +HETATM10480 H1 HOH A3265 14.475 39.808 29.901 1.00 0.00 H +HETATM10481 H2 HOH A3265 15.917 39.724 29.446 1.00 0.00 H +HETATM10482 O HOH A3266 12.019 44.952 24.660 1.00 0.00 O +HETATM10483 H1 HOH A3266 11.107 44.670 24.733 1.00 0.00 H +HETATM10484 H2 HOH A3266 12.525 44.222 25.017 1.00 0.00 H +HETATM10485 O HOH A3267 1.880 44.003 17.860 1.00 0.00 O +HETATM10486 H1 HOH A3267 2.546 44.165 18.527 1.00 0.00 H +HETATM10487 H2 HOH A3267 2.319 44.193 17.031 1.00 0.00 H +HETATM10488 O HOH A3268 9.401 47.259 33.678 1.00 0.00 O +HETATM10489 H1 HOH A3268 8.599 47.774 33.591 1.00 0.00 H +HETATM10490 H2 HOH A3268 9.322 46.835 34.532 1.00 0.00 H +HETATM10491 O HOH A3269 4.563 46.784 18.525 1.00 0.00 O +HETATM10492 H1 HOH A3269 4.355 45.902 18.835 1.00 0.00 H +HETATM10493 H2 HOH A3269 3.915 46.956 17.842 1.00 0.00 H +HETATM10494 O HOH A3270 4.655 47.696 33.894 1.00 0.00 O +HETATM10495 H1 HOH A3270 3.754 47.793 34.202 1.00 0.00 H +HETATM10496 H2 HOH A3270 4.584 47.146 33.114 1.00 0.00 H +HETATM10497 O HOH A3271 8.998 45.295 18.251 1.00 0.00 O +HETATM10498 H1 HOH A3271 8.741 45.657 19.099 1.00 0.00 H +HETATM10499 H2 HOH A3271 9.740 44.725 18.449 1.00 0.00 H +HETATM10500 O HOH A3272 14.268 48.175 32.473 1.00 0.00 O +HETATM10501 H1 HOH A3272 14.373 47.724 31.635 1.00 0.00 H +HETATM10502 H2 HOH A3272 13.350 48.444 32.486 1.00 0.00 H +HETATM10503 O HOH A3273 4.093 44.263 19.502 1.00 0.00 O +HETATM10504 H1 HOH A3273 4.204 44.312 20.451 1.00 0.00 H +HETATM10505 H2 HOH A3273 4.612 43.503 19.239 1.00 0.00 H +HETATM10506 O HOH A3274 8.161 44.314 15.809 1.00 0.00 O +HETATM10507 H1 HOH A3274 8.846 43.719 15.502 1.00 0.00 H +HETATM10508 H2 HOH A3274 8.469 44.610 16.666 1.00 0.00 H +HETATM10509 O HOH A3275 10.772 46.212 31.427 1.00 0.00 O +HETATM10510 H1 HOH A3275 10.954 47.052 31.007 1.00 0.00 H +HETATM10511 H2 HOH A3275 10.204 46.432 32.165 1.00 0.00 H +HETATM10512 O HOH A3276 12.351 44.359 32.667 1.00 0.00 O +HETATM10513 H1 HOH A3276 13.140 44.311 32.127 1.00 0.00 H +HETATM10514 H2 HOH A3276 11.823 45.045 32.258 1.00 0.00 H +HETATM10515 O HOH A3277 4.105 39.965 33.096 1.00 0.00 O +HETATM10516 H1 HOH A3277 3.911 40.396 32.264 1.00 0.00 H +HETATM10517 H2 HOH A3277 3.760 40.560 33.761 1.00 0.00 H +HETATM10518 O HOH A3278 7.429 36.789 31.461 1.00 0.00 O +HETATM10519 H1 HOH A3278 7.627 37.024 32.368 1.00 0.00 H +HETATM10520 H2 HOH A3278 7.587 35.846 31.418 1.00 0.00 H +HETATM10521 O HOH A3279 4.729 46.008 31.725 1.00 0.00 O +HETATM10522 H1 HOH A3279 5.675 45.868 31.780 1.00 0.00 H +HETATM10523 H2 HOH A3279 4.530 45.927 30.792 1.00 0.00 H +HETATM10524 O HOH A3280 8.630 43.419 30.966 1.00 0.00 O +HETATM10525 H1 HOH A3280 9.147 43.047 31.681 1.00 0.00 H +HETATM10526 H2 HOH A3280 8.947 42.970 30.182 1.00 0.00 H +HETATM10527 O HOH A3281 11.028 44.688 28.963 1.00 0.00 O +HETATM10528 H1 HOH A3281 11.234 45.487 28.478 1.00 0.00 H +HETATM10529 H2 HOH A3281 10.859 44.986 29.856 1.00 0.00 H +HETATM10530 O HOH A3282 2.910 41.418 17.504 1.00 0.00 O +HETATM10531 H1 HOH A3282 2.494 40.815 18.121 1.00 0.00 H +HETATM10532 H2 HOH A3282 2.367 42.206 17.537 1.00 0.00 H +HETATM10533 O HOH A3283 6.833 40.340 33.232 1.00 0.00 O +HETATM10534 H1 HOH A3283 7.207 40.050 34.064 1.00 0.00 H +HETATM10535 H2 HOH A3283 5.930 40.023 33.252 1.00 0.00 H +HETATM10536 O HOH A3284 11.536 40.488 33.680 1.00 0.00 O +HETATM10537 H1 HOH A3284 11.186 39.605 33.560 1.00 0.00 H +HETATM10538 H2 HOH A3284 12.477 40.359 33.800 1.00 0.00 H +HETATM10539 O HOH A3285 11.200 36.557 19.621 1.00 0.00 O +HETATM10540 H1 HOH A3285 11.139 35.738 20.113 1.00 0.00 H +HETATM10541 H2 HOH A3285 10.514 37.112 19.994 1.00 0.00 H +HETATM10542 O HOH A3286 5.895 39.331 19.177 1.00 0.00 O +HETATM10543 H1 HOH A3286 5.152 38.950 18.709 1.00 0.00 H +HETATM10544 H2 HOH A3286 6.186 38.637 19.768 1.00 0.00 H +HETATM10545 O HOH A3287 2.654 46.746 24.836 1.00 0.00 O +HETATM10546 H1 HOH A3287 1.724 46.673 25.050 1.00 0.00 H +HETATM10547 H2 HOH A3287 3.073 46.979 25.664 1.00 0.00 H +HETATM10548 O HOH A3288 15.390 47.921 17.834 1.00 0.00 O +HETATM10549 H1 HOH A3288 14.512 48.037 18.197 1.00 0.00 H +HETATM10550 H2 HOH A3288 15.316 48.222 16.928 1.00 0.00 H +HETATM10551 O HOH A3289 15.723 45.287 19.938 1.00 0.00 O +HETATM10552 H1 HOH A3289 16.350 46.004 20.030 1.00 0.00 H +HETATM10553 H2 HOH A3289 15.386 45.149 20.824 1.00 0.00 H +HETATM10554 O HOH A3290 15.753 47.314 24.575 1.00 0.00 O +HETATM10555 H1 HOH A3290 16.138 46.462 24.369 1.00 0.00 H +HETATM10556 H2 HOH A3290 15.862 47.827 23.775 1.00 0.00 H +HETATM10557 O HOH A3291 12.939 49.227 29.170 1.00 0.00 O +HETATM10558 H1 HOH A3291 12.158 49.279 29.722 1.00 0.00 H +HETATM10559 H2 HOH A3291 13.130 50.136 28.938 1.00 0.00 H +HETATM10560 O HOH A3292 16.175 45.584 16.543 1.00 0.00 O +HETATM10561 H1 HOH A3292 15.769 46.301 17.030 1.00 0.00 H +HETATM10562 H2 HOH A3292 15.943 44.797 17.037 1.00 0.00 H +HETATM10563 O HOH A3293 12.898 38.657 18.810 1.00 0.00 O +HETATM10564 H1 HOH A3293 13.291 38.499 17.952 1.00 0.00 H +HETATM10565 H2 HOH A3293 12.342 37.894 18.964 1.00 0.00 H +HETATM10566 O HOH A3294 14.391 44.630 22.167 1.00 0.00 O +HETATM10567 H1 HOH A3294 14.285 43.697 22.353 1.00 0.00 H +HETATM10568 H2 HOH A3294 13.501 44.945 22.012 1.00 0.00 H +HETATM10569 O HOH A3295 14.550 44.501 30.997 1.00 0.00 O +HETATM10570 H1 HOH A3295 14.948 44.056 30.249 1.00 0.00 H +HETATM10571 H2 HOH A3295 14.527 45.423 30.742 1.00 0.00 H +HETATM10572 O HOH A3296 14.118 39.627 34.215 1.00 0.00 O +HETATM10573 H1 HOH A3296 14.827 40.229 34.442 1.00 0.00 H +HETATM10574 H2 HOH A3296 14.552 38.910 33.753 1.00 0.00 H +HETATM10575 O HOH A3297 13.483 42.899 25.623 1.00 0.00 O +HETATM10576 H1 HOH A3297 13.058 42.147 26.036 1.00 0.00 H +HETATM10577 H2 HOH A3297 14.366 42.908 25.993 1.00 0.00 H +HETATM10578 O HOH A3298 15.480 42.874 28.875 1.00 0.00 O +HETATM10579 H1 HOH A3298 14.544 42.698 28.774 1.00 0.00 H +HETATM10580 H2 HOH A3298 15.755 43.203 28.020 1.00 0.00 H +HETATM10581 O HOH A3299 14.090 42.111 23.110 1.00 0.00 O +HETATM10582 H1 HOH A3299 14.508 41.276 23.321 1.00 0.00 H +HETATM10583 H2 HOH A3299 13.825 42.467 23.958 1.00 0.00 H +HETATM10584 O HOH A3300 15.011 39.918 24.413 1.00 0.00 O +HETATM10585 H1 HOH A3300 14.730 39.449 25.198 1.00 0.00 H +HETATM10586 H2 HOH A3300 15.861 39.536 24.196 1.00 0.00 H +HETATM10587 O HOH A3301 14.684 36.813 30.518 1.00 0.00 O +HETATM10588 H1 HOH A3301 14.915 37.573 29.983 1.00 0.00 H +HETATM10589 H2 HOH A3301 14.313 36.187 29.897 1.00 0.00 H +HETATM10590 O HOH A3302 16.910 37.471 18.333 1.00 0.00 O +HETATM10591 H1 HOH A3302 17.760 37.464 17.893 1.00 0.00 H +HETATM10592 H2 HOH A3302 17.114 37.683 19.244 1.00 0.00 H +HETATM10593 O HOH A3303 17.190 38.281 21.019 1.00 0.00 O +HETATM10594 H1 HOH A3303 17.729 39.065 21.125 1.00 0.00 H +HETATM10595 H2 HOH A3303 16.289 38.604 21.051 1.00 0.00 H +HETATM10596 O HOH A3304 8.405 37.443 33.906 1.00 0.00 O +HETATM10597 H1 HOH A3304 8.176 38.138 34.524 1.00 0.00 H +HETATM10598 H2 HOH A3304 9.317 37.617 33.677 1.00 0.00 H +HETATM10599 O HOH A3305 10.995 37.825 33.326 1.00 0.00 O +HETATM10600 H1 HOH A3305 11.308 37.577 32.456 1.00 0.00 H +HETATM10601 H2 HOH A3305 11.451 37.231 33.923 1.00 0.00 H +HETATM10602 O HOH A3306 13.092 35.364 28.811 1.00 0.00 O +HETATM10603 H1 HOH A3306 12.786 35.801 28.016 1.00 0.00 H +HETATM10604 H2 HOH A3306 13.109 34.434 28.581 1.00 0.00 H +HETATM10605 O HOH A3307 11.986 37.173 30.915 1.00 0.00 O +HETATM10606 H1 HOH A3307 11.708 36.434 30.374 1.00 0.00 H +HETATM10607 H2 HOH A3307 12.938 37.086 30.968 1.00 0.00 H +HETATM10608 O HOH A3308 9.554 36.396 28.632 1.00 0.00 O +HETATM10609 H1 HOH A3308 9.824 35.773 29.306 1.00 0.00 H +HETATM10610 H2 HOH A3308 8.939 35.907 28.086 1.00 0.00 H +HETATM10611 O HOH A3309 12.421 36.924 26.623 1.00 0.00 O +HETATM10612 H1 HOH A3309 13.248 37.390 26.496 1.00 0.00 H +HETATM10613 H2 HOH A3309 11.837 37.574 27.012 1.00 0.00 H +HETATM10614 O HOH A3310 14.929 35.917 24.571 1.00 0.00 O +HETATM10615 H1 HOH A3310 14.827 35.054 24.971 1.00 0.00 H +HETATM10616 H2 HOH A3310 15.629 36.333 25.074 1.00 0.00 H +HETATM10617 O HOH A3311 5.421 38.678 22.585 1.00 0.00 O +HETATM10618 H1 HOH A3311 5.968 38.179 21.978 1.00 0.00 H +HETATM10619 H2 HOH A3311 5.489 38.203 23.413 1.00 0.00 H +HETATM10620 O HOH A3312 11.142 35.566 24.583 1.00 0.00 O +HETATM10621 H1 HOH A3312 11.616 35.899 25.345 1.00 0.00 H +HETATM10622 H2 HOH A3312 11.054 36.325 24.006 1.00 0.00 H +HETATM10623 O HOH A3313 14.784 34.896 20.777 1.00 0.00 O +HETATM10624 H1 HOH A3313 14.649 33.967 20.962 1.00 0.00 H +HETATM10625 H2 HOH A3313 15.702 35.053 20.997 1.00 0.00 H +HETATM10626 O HOH A3314 3.230 38.152 20.939 1.00 0.00 O +HETATM10627 H1 HOH A3314 3.879 38.477 21.563 1.00 0.00 H +HETATM10628 H2 HOH A3314 3.504 37.253 20.754 1.00 0.00 H +HETATM10629 O HOH A3315 4.492 37.922 34.908 1.00 0.00 O +HETATM10630 H1 HOH A3315 4.268 38.527 34.202 1.00 0.00 H +HETATM10631 H2 HOH A3315 4.288 37.056 34.555 1.00 0.00 H +HETATM10632 O HOH A3316 12.231 36.008 34.875 1.00 0.00 O +HETATM10633 H1 HOH A3316 11.963 36.268 35.757 1.00 0.00 H +HETATM10634 H2 HOH A3316 13.157 35.783 34.963 1.00 0.00 H +HETATM10635 O HOH A3317 9.639 43.405 5.875 1.00 0.00 O +HETATM10636 H1 HOH A3317 9.521 42.744 5.194 1.00 0.00 H +HETATM10637 H2 HOH A3317 9.121 44.153 5.576 1.00 0.00 H +HETATM10638 O HOH A3318 8.861 44.210 9.237 1.00 0.00 O +HETATM10639 H1 HOH A3318 9.152 43.388 8.841 1.00 0.00 H +HETATM10640 H2 HOH A3318 8.131 43.958 9.802 1.00 0.00 H +HETATM10641 O HOH A3319 11.791 49.221 5.614 1.00 0.00 O +HETATM10642 H1 HOH A3319 11.742 50.172 5.515 1.00 0.00 H +HETATM10643 H2 HOH A3319 11.244 49.032 6.377 1.00 0.00 H +HETATM10644 O HOH A3320 7.719 46.607 8.930 1.00 0.00 O +HETATM10645 H1 HOH A3320 8.199 45.783 9.005 1.00 0.00 H +HETATM10646 H2 HOH A3320 8.193 47.213 9.499 1.00 0.00 H +HETATM10647 O HOH A3321 8.397 39.537 6.850 1.00 0.00 O +HETATM10648 H1 HOH A3321 7.997 38.667 6.872 1.00 0.00 H +HETATM10649 H2 HOH A3321 9.091 39.465 6.195 1.00 0.00 H +HETATM10650 O HOH A3322 13.529 39.358 5.697 1.00 0.00 O +HETATM10651 H1 HOH A3322 13.820 38.458 5.845 1.00 0.00 H +HETATM10652 H2 HOH A3322 13.223 39.654 6.554 1.00 0.00 H +HETATM10653 O HOH A3323 5.772 43.227 8.008 1.00 0.00 O +HETATM10654 H1 HOH A3323 6.080 43.364 8.904 1.00 0.00 H +HETATM10655 H2 HOH A3323 5.740 42.276 7.908 1.00 0.00 H +HETATM10656 O HOH A3324 16.512 42.744 11.181 1.00 0.00 O +HETATM10657 H1 HOH A3324 15.568 42.874 11.084 1.00 0.00 H +HETATM10658 H2 HOH A3324 16.654 42.715 12.127 1.00 0.00 H +HETATM10659 O HOH A3325 10.749 46.887 4.031 1.00 0.00 O +HETATM10660 H1 HOH A3325 9.903 46.645 4.409 1.00 0.00 H +HETATM10661 H2 HOH A3325 10.936 47.751 4.398 1.00 0.00 H +HETATM10662 O HOH A3326 4.459 45.290 11.349 1.00 0.00 O +HETATM10663 H1 HOH A3326 3.905 44.510 11.380 1.00 0.00 H +HETATM10664 H2 HOH A3326 4.408 45.585 10.440 1.00 0.00 H +HETATM10665 O HOH A3327 12.633 40.049 8.177 1.00 0.00 O +HETATM10666 H1 HOH A3327 12.101 39.575 8.816 1.00 0.00 H +HETATM10667 H2 HOH A3327 12.363 40.963 8.272 1.00 0.00 H +HETATM10668 O HOH A3328 15.146 39.980 9.151 1.00 0.00 O +HETATM10669 H1 HOH A3328 15.536 40.817 8.899 1.00 0.00 H +HETATM10670 H2 HOH A3328 14.262 40.007 8.783 1.00 0.00 H +HETATM10671 O HOH A3329 7.055 37.083 6.831 1.00 0.00 O +HETATM10672 H1 HOH A3329 6.363 36.955 6.182 1.00 0.00 H +HETATM10673 H2 HOH A3329 6.627 36.925 7.672 1.00 0.00 H +HETATM10674 O HOH A3330 14.371 48.087 5.499 1.00 0.00 O +HETATM10675 H1 HOH A3330 14.064 47.226 5.214 1.00 0.00 H +HETATM10676 H2 HOH A3330 13.574 48.612 5.575 1.00 0.00 H +HETATM10677 O HOH A3331 11.813 47.724 11.203 1.00 0.00 O +HETATM10678 H1 HOH A3331 11.934 47.295 10.356 1.00 0.00 H +HETATM10679 H2 HOH A3331 12.623 48.213 11.342 1.00 0.00 H +HETATM10680 O HOH A3332 9.326 44.702 2.589 1.00 0.00 O +HETATM10681 H1 HOH A3332 8.806 45.067 3.306 1.00 0.00 H +HETATM10682 H2 HOH A3332 10.116 45.242 2.567 1.00 0.00 H +HETATM10683 O HOH A3333 14.258 45.462 9.473 1.00 0.00 O +HETATM10684 H1 HOH A3333 13.558 46.028 9.148 1.00 0.00 H +HETATM10685 H2 HOH A3333 15.040 45.757 9.006 1.00 0.00 H +HETATM10686 O HOH A3334 13.096 45.754 4.808 1.00 0.00 O +HETATM10687 H1 HOH A3334 12.337 46.115 4.349 1.00 0.00 H +HETATM10688 H2 HOH A3334 12.732 45.374 5.608 1.00 0.00 H +HETATM10689 O HOH A3335 11.388 42.077 10.095 1.00 0.00 O +HETATM10690 H1 HOH A3335 10.890 42.352 10.864 1.00 0.00 H +HETATM10691 H2 HOH A3335 10.731 41.983 9.405 1.00 0.00 H +HETATM10692 O HOH A3336 6.325 44.015 5.392 1.00 0.00 O +HETATM10693 H1 HOH A3336 6.077 43.748 6.277 1.00 0.00 H +HETATM10694 H2 HOH A3336 6.211 43.225 4.863 1.00 0.00 H +HETATM10695 O HOH A3337 5.071 45.880 8.626 1.00 0.00 O +HETATM10696 H1 HOH A3337 5.168 45.002 8.255 1.00 0.00 H +HETATM10697 H2 HOH A3337 5.967 46.162 8.810 1.00 0.00 H +HETATM10698 O HOH A3338 3.264 42.897 11.805 1.00 0.00 O +HETATM10699 H1 HOH A3338 2.565 42.248 11.723 1.00 0.00 H +HETATM10700 H2 HOH A3338 3.856 42.528 12.461 1.00 0.00 H +HETATM10701 O HOH A3339 0.463 46.751 15.716 1.00 0.00 O +HETATM10702 H1 HOH A3339 -0.440 47.064 15.667 1.00 0.00 H +HETATM10703 H2 HOH A3339 0.528 46.096 15.021 1.00 0.00 H +HETATM10704 O HOH A3340 15.200 48.321 15.101 1.00 0.00 O +HETATM10705 H1 HOH A3340 16.062 48.683 14.893 1.00 0.00 H +HETATM10706 H2 HOH A3340 15.070 47.626 14.456 1.00 0.00 H +HETATM10707 O HOH A3341 14.757 40.895 15.137 1.00 0.00 O +HETATM10708 H1 HOH A3341 14.276 41.428 15.770 1.00 0.00 H +HETATM10709 H2 HOH A3341 14.240 40.953 14.333 1.00 0.00 H +HETATM10710 O HOH A3342 5.929 36.543 9.336 1.00 0.00 O +HETATM10711 H1 HOH A3342 6.019 37.424 9.700 1.00 0.00 H +HETATM10712 H2 HOH A3342 6.532 36.008 9.852 1.00 0.00 H +HETATM10713 O HOH A3343 8.363 39.266 12.964 1.00 0.00 O +HETATM10714 H1 HOH A3343 7.850 39.278 13.772 1.00 0.00 H +HETATM10715 H2 HOH A3343 8.548 38.339 12.810 1.00 0.00 H +HETATM10716 O HOH A3344 13.408 41.041 12.738 1.00 0.00 O +HETATM10717 H1 HOH A3344 12.544 40.657 12.594 1.00 0.00 H +HETATM10718 H2 HOH A3344 13.415 41.827 12.191 1.00 0.00 H +HETATM10719 O HOH A3345 10.146 42.581 15.046 1.00 0.00 O +HETATM10720 H1 HOH A3345 10.245 41.689 15.380 1.00 0.00 H +HETATM10721 H2 HOH A3345 10.966 43.016 15.282 1.00 0.00 H +HETATM10722 O HOH A3346 6.810 39.032 10.120 1.00 0.00 O +HETATM10723 H1 HOH A3346 6.468 39.648 9.472 1.00 0.00 H +HETATM10724 H2 HOH A3346 7.014 39.575 10.882 1.00 0.00 H +HETATM10725 O HOH A3347 8.332 42.400 1.580 1.00 0.00 O +HETATM10726 H1 HOH A3347 8.701 43.215 1.921 1.00 0.00 H +HETATM10727 H2 HOH A3347 8.304 42.527 0.632 1.00 0.00 H +HETATM10728 O HOH A3348 5.791 42.985 15.993 1.00 0.00 O +HETATM10729 H1 HOH A3348 5.808 42.633 16.882 1.00 0.00 H +HETATM10730 H2 HOH A3348 6.614 43.466 15.909 1.00 0.00 H +HETATM10731 O HOH A3349 9.286 41.311 4.148 1.00 0.00 O +HETATM10732 H1 HOH A3349 9.319 41.367 3.193 1.00 0.00 H +HETATM10733 H2 HOH A3349 9.791 40.526 4.359 1.00 0.00 H +HETATM10734 O HOH A3350 7.927 40.095 17.574 1.00 0.00 O +HETATM10735 H1 HOH A3350 7.157 39.817 18.070 1.00 0.00 H +HETATM10736 H2 HOH A3350 8.563 40.350 18.242 1.00 0.00 H +HETATM10737 O HOH A3351 9.569 41.788 8.066 1.00 0.00 O +HETATM10738 H1 HOH A3351 9.135 40.984 7.780 1.00 0.00 H +HETATM10739 H2 HOH A3351 9.617 42.328 7.277 1.00 0.00 H +HETATM10740 O HOH A3352 6.033 40.501 7.892 1.00 0.00 O +HETATM10741 H1 HOH A3352 5.372 40.021 7.393 1.00 0.00 H +HETATM10742 H2 HOH A3352 6.863 40.266 7.477 1.00 0.00 H +HETATM10743 O HOH A3353 11.410 38.306 9.882 1.00 0.00 O +HETATM10744 H1 HOH A3353 11.398 38.786 10.710 1.00 0.00 H +HETATM10745 H2 HOH A3353 10.531 37.932 9.809 1.00 0.00 H +HETATM10746 O HOH A3354 14.466 36.346 14.590 1.00 0.00 O +HETATM10747 H1 HOH A3354 14.698 35.531 15.036 1.00 0.00 H +HETATM10748 H2 HOH A3354 14.796 36.233 13.699 1.00 0.00 H +HETATM10749 O HOH A3355 6.574 43.597 10.591 1.00 0.00 O +HETATM10750 H1 HOH A3355 6.805 42.951 11.259 1.00 0.00 H +HETATM10751 H2 HOH A3355 5.990 44.208 11.041 1.00 0.00 H +HETATM10752 O HOH A3356 5.105 41.876 13.593 1.00 0.00 O +HETATM10753 H1 HOH A3356 5.327 42.319 14.412 1.00 0.00 H +HETATM10754 H2 HOH A3356 5.941 41.787 13.135 1.00 0.00 H +HETATM10755 O HOH A3357 11.979 46.832 8.615 1.00 0.00 O +HETATM10756 H1 HOH A3357 11.407 47.481 8.205 1.00 0.00 H +HETATM10757 H2 HOH A3357 11.858 46.041 8.090 1.00 0.00 H +HETATM10758 O HOH A3358 7.067 46.465 14.450 1.00 0.00 O +HETATM10759 H1 HOH A3358 6.844 46.961 15.237 1.00 0.00 H +HETATM10760 H2 HOH A3358 7.506 45.680 14.777 1.00 0.00 H +HETATM10761 O HOH A3359 3.400 44.278 15.626 1.00 0.00 O +HETATM10762 H1 HOH A3359 3.636 44.942 14.978 1.00 0.00 H +HETATM10763 H2 HOH A3359 4.204 43.776 15.758 1.00 0.00 H +HETATM10764 O HOH A3360 8.215 48.403 12.788 1.00 0.00 O +HETATM10765 H1 HOH A3360 7.778 47.643 13.171 1.00 0.00 H +HETATM10766 H2 HOH A3360 8.483 48.929 13.541 1.00 0.00 H +HETATM10767 O HOH A3361 15.077 46.823 12.725 1.00 0.00 O +HETATM10768 H1 HOH A3361 14.575 47.556 12.368 1.00 0.00 H +HETATM10769 H2 HOH A3361 15.802 46.707 12.111 1.00 0.00 H +HETATM10770 O HOH A3362 10.059 48.651 7.634 1.00 0.00 O +HETATM10771 H1 HOH A3362 9.249 48.481 7.152 1.00 0.00 H +HETATM10772 H2 HOH A3362 9.779 48.754 8.543 1.00 0.00 H +HETATM10773 O HOH A3363 7.619 47.864 6.562 1.00 0.00 O +HETATM10774 H1 HOH A3363 7.622 47.391 7.394 1.00 0.00 H +HETATM10775 H2 HOH A3363 6.708 48.133 6.442 1.00 0.00 H +HETATM10776 O HOH A3364 8.257 45.791 4.910 1.00 0.00 O +HETATM10777 H1 HOH A3364 8.052 46.571 5.424 1.00 0.00 H +HETATM10778 H2 HOH A3364 7.497 45.221 5.025 1.00 0.00 H +HETATM10779 O HOH A3365 9.302 48.388 10.309 1.00 0.00 O +HETATM10780 H1 HOH A3365 10.171 48.150 10.631 1.00 0.00 H +HETATM10781 H2 HOH A3365 8.777 48.505 11.101 1.00 0.00 H +HETATM10782 O HOH A3366 11.525 49.532 13.502 1.00 0.00 O +HETATM10783 H1 HOH A3366 10.661 49.674 13.889 1.00 0.00 H +HETATM10784 H2 HOH A3366 11.363 48.944 12.764 1.00 0.00 H +HETATM10785 O HOH A3367 6.152 47.921 16.617 1.00 0.00 O +HETATM10786 H1 HOH A3367 5.777 47.486 17.383 1.00 0.00 H +HETATM10787 H2 HOH A3367 5.416 48.390 16.224 1.00 0.00 H +HETATM10788 O HOH A3368 11.134 39.514 12.367 1.00 0.00 O +HETATM10789 H1 HOH A3368 11.444 38.782 12.899 1.00 0.00 H +HETATM10790 H2 HOH A3368 10.212 39.610 12.606 1.00 0.00 H +HETATM10791 O HOH A3369 6.590 41.795 3.696 1.00 0.00 O +HETATM10792 H1 HOH A3369 6.931 42.044 2.837 1.00 0.00 H +HETATM10793 H2 HOH A3369 7.356 41.477 4.174 1.00 0.00 H +HETATM10794 O HOH A3370 7.589 41.780 12.355 1.00 0.00 O +HETATM10795 H1 HOH A3370 8.394 42.297 12.327 1.00 0.00 H +HETATM10796 H2 HOH A3370 7.881 40.895 12.572 1.00 0.00 H +HETATM10797 O HOH A3371 10.719 39.180 5.196 1.00 0.00 O +HETATM10798 H1 HOH A3371 10.812 38.426 5.778 1.00 0.00 H +HETATM10799 H2 HOH A3371 11.617 39.475 5.041 1.00 0.00 H +HETATM10800 O HOH A3372 15.069 39.104 11.715 1.00 0.00 O +HETATM10801 H1 HOH A3372 15.055 39.414 10.809 1.00 0.00 H +HETATM10802 H2 HOH A3372 14.494 39.710 12.184 1.00 0.00 H +HETATM10803 O HOH A3373 11.808 44.674 6.977 1.00 0.00 O +HETATM10804 H1 HOH A3373 11.013 44.243 6.661 1.00 0.00 H +HETATM10805 H2 HOH A3373 12.403 43.954 7.187 1.00 0.00 H +HETATM10806 O HOH A3374 8.862 47.617 16.826 1.00 0.00 O +HETATM10807 H1 HOH A3374 7.924 47.804 16.861 1.00 0.00 H +HETATM10808 H2 HOH A3374 8.975 46.851 17.388 1.00 0.00 H +HETATM10809 O HOH A3375 3.168 47.390 16.181 1.00 0.00 O +HETATM10810 H1 HOH A3375 2.218 47.292 16.111 1.00 0.00 H +HETATM10811 H2 HOH A3375 3.506 47.037 15.358 1.00 0.00 H +HETATM10812 O HOH A3376 12.617 48.785 15.899 1.00 0.00 O +HETATM10813 H1 HOH A3376 13.544 48.674 15.686 1.00 0.00 H +HETATM10814 H2 HOH A3376 12.244 49.211 15.127 1.00 0.00 H +HETATM10815 O HOH A3377 11.026 46.605 15.336 1.00 0.00 O +HETATM10816 H1 HOH A3377 11.640 47.304 15.561 1.00 0.00 H +HETATM10817 H2 HOH A3377 10.215 46.846 15.783 1.00 0.00 H +HETATM10818 O HOH A3378 12.318 44.164 15.455 1.00 0.00 O +HETATM10819 H1 HOH A3378 12.913 44.240 14.709 1.00 0.00 H +HETATM10820 H2 HOH A3378 11.887 45.017 15.505 1.00 0.00 H +HETATM10821 O HOH A3379 4.195 40.012 15.525 1.00 0.00 O +HETATM10822 H1 HOH A3379 4.248 40.598 14.769 1.00 0.00 H +HETATM10823 H2 HOH A3379 3.694 40.505 16.175 1.00 0.00 H +HETATM10824 O HOH A3380 8.982 36.657 12.692 1.00 0.00 O +HETATM10825 H1 HOH A3380 8.393 35.916 12.835 1.00 0.00 H +HETATM10826 H2 HOH A3380 9.781 36.263 12.340 1.00 0.00 H +HETATM10827 O HOH A3381 4.387 46.210 13.927 1.00 0.00 O +HETATM10828 H1 HOH A3381 5.330 46.325 14.044 1.00 0.00 H +HETATM10829 H2 HOH A3381 4.286 45.984 13.002 1.00 0.00 H +HETATM10830 O HOH A3382 10.044 43.012 12.362 1.00 0.00 O +HETATM10831 H1 HOH A3382 10.122 42.779 13.287 1.00 0.00 H +HETATM10832 H2 HOH A3382 10.267 43.942 12.330 1.00 0.00 H +HETATM10833 O HOH A3383 10.799 45.591 12.734 1.00 0.00 O +HETATM10834 H1 HOH A3383 11.133 46.304 12.190 1.00 0.00 H +HETATM10835 H2 HOH A3383 10.836 45.934 13.627 1.00 0.00 H +HETATM10836 O HOH A3384 6.829 39.327 15.216 1.00 0.00 O +HETATM10837 H1 HOH A3384 7.223 39.716 15.997 1.00 0.00 H +HETATM10838 H2 HOH A3384 5.898 39.538 15.286 1.00 0.00 H +HETATM10839 O HOH A3385 10.183 40.045 15.992 1.00 0.00 O +HETATM10840 H1 HOH A3385 9.378 40.088 16.510 1.00 0.00 H +HETATM10841 H2 HOH A3385 10.370 39.110 15.917 1.00 0.00 H +HETATM10842 O HOH A3386 4.886 47.984 6.827 1.00 0.00 O +HETATM10843 H1 HOH A3386 3.975 48.177 6.606 1.00 0.00 H +HETATM10844 H2 HOH A3386 4.832 47.280 7.474 1.00 0.00 H +HETATM10845 O HOH A3387 16.625 46.074 8.165 1.00 0.00 O +HETATM10846 H1 HOH A3387 16.906 45.278 7.716 1.00 0.00 H +HETATM10847 H2 HOH A3387 16.788 46.776 7.535 1.00 0.00 H +HETATM10848 O HOH A3388 14.040 49.200 11.805 1.00 0.00 O +HETATM10849 H1 HOH A3388 13.657 49.845 12.399 1.00 0.00 H +HETATM10850 H2 HOH A3388 14.943 49.492 11.683 1.00 0.00 H +HETATM10851 O HOH A3389 15.330 44.346 4.132 1.00 0.00 O +HETATM10852 H1 HOH A3389 14.975 43.466 4.254 1.00 0.00 H +HETATM10853 H2 HOH A3389 14.577 44.926 4.250 1.00 0.00 H +HETATM10854 O HOH A3390 13.968 44.399 13.345 1.00 0.00 O +HETATM10855 H1 HOH A3390 13.810 44.065 12.462 1.00 0.00 H +HETATM10856 H2 HOH A3390 14.392 45.246 13.208 1.00 0.00 H +HETATM10857 O HOH A3391 14.150 38.425 16.382 1.00 0.00 O +HETATM10858 H1 HOH A3391 14.260 39.191 15.818 1.00 0.00 H +HETATM10859 H2 HOH A3391 14.270 37.677 15.797 1.00 0.00 H +HETATM10860 O HOH A3392 13.581 42.670 7.254 1.00 0.00 O +HETATM10861 H1 HOH A3392 13.879 42.388 6.390 1.00 0.00 H +HETATM10862 H2 HOH A3392 14.372 42.669 7.793 1.00 0.00 H +HETATM10863 O HOH A3393 13.773 43.192 10.823 1.00 0.00 O +HETATM10864 H1 HOH A3393 12.971 42.825 10.451 1.00 0.00 H +HETATM10865 H2 HOH A3393 13.922 43.996 10.324 1.00 0.00 H +HETATM10866 O HOH A3394 14.698 41.741 4.903 1.00 0.00 O +HETATM10867 H1 HOH A3394 15.635 41.593 4.782 1.00 0.00 H +HETATM10868 H2 HOH A3394 14.326 40.863 4.988 1.00 0.00 H +HETATM10869 O HOH A3395 17.430 41.757 4.629 1.00 0.00 O +HETATM10870 H1 HOH A3395 18.168 41.166 4.776 1.00 0.00 H +HETATM10871 H2 HOH A3395 17.750 42.384 3.980 1.00 0.00 H +HETATM10872 O HOH A3396 15.142 36.372 11.908 1.00 0.00 O +HETATM10873 H1 HOH A3396 15.192 37.328 11.939 1.00 0.00 H +HETATM10874 H2 HOH A3396 14.537 36.187 11.189 1.00 0.00 H +HETATM10875 O HOH A3397 7.658 36.778 15.622 1.00 0.00 O +HETATM10876 H1 HOH A3397 7.338 37.653 15.402 1.00 0.00 H +HETATM10877 H2 HOH A3397 8.609 36.876 15.673 1.00 0.00 H +HETATM10878 O HOH A3398 10.382 37.300 15.745 1.00 0.00 O +HETATM10879 H1 HOH A3398 10.856 37.319 14.914 1.00 0.00 H +HETATM10880 H2 HOH A3398 10.927 36.762 16.319 1.00 0.00 H +HETATM10881 O HOH A3399 11.273 35.466 11.719 1.00 0.00 O +HETATM10882 H1 HOH A3399 11.036 35.181 10.836 1.00 0.00 H +HETATM10883 H2 HOH A3399 11.993 34.888 11.971 1.00 0.00 H +HETATM10884 O HOH A3400 12.074 37.283 13.599 1.00 0.00 O +HETATM10885 H1 HOH A3400 11.845 36.639 12.929 1.00 0.00 H +HETATM10886 H2 HOH A3400 12.900 36.966 13.964 1.00 0.00 H +HETATM10887 O HOH A3401 8.959 37.333 9.596 1.00 0.00 O +HETATM10888 H1 HOH A3401 8.224 37.930 9.737 1.00 0.00 H +HETATM10889 H2 HOH A3401 8.659 36.495 9.947 1.00 0.00 H +HETATM10890 O HOH A3402 11.364 37.315 7.115 1.00 0.00 O +HETATM10891 H1 HOH A3402 12.281 37.066 6.997 1.00 0.00 H +HETATM10892 H2 HOH A3402 11.325 37.671 8.003 1.00 0.00 H +HETATM10893 O HOH A3403 14.057 36.747 6.948 1.00 0.00 O +HETATM10894 H1 HOH A3403 14.242 35.886 6.573 1.00 0.00 H +HETATM10895 H2 HOH A3403 14.893 37.033 7.316 1.00 0.00 H +HETATM10896 O HOH A3404 4.480 39.071 6.207 1.00 0.00 O +HETATM10897 H1 HOH A3404 4.283 39.578 5.419 1.00 0.00 H +HETATM10898 H2 HOH A3404 4.514 38.163 5.905 1.00 0.00 H +HETATM10899 O HOH A3405 9.336 35.573 6.783 1.00 0.00 O +HETATM10900 H1 HOH A3405 10.058 36.197 6.844 1.00 0.00 H +HETATM10901 H2 HOH A3405 8.551 36.119 6.730 1.00 0.00 H +HETATM10902 O HOH A3406 4.179 40.558 3.949 1.00 0.00 O +HETATM10903 H1 HOH A3406 5.042 40.961 3.849 1.00 0.00 H +HETATM10904 H2 HOH A3406 3.580 41.163 3.513 1.00 0.00 H +HETATM10905 O HOH A3407 4.154 38.061 17.595 1.00 0.00 O +HETATM10906 H1 HOH A3407 4.033 38.487 16.746 1.00 0.00 H +HETATM10907 H2 HOH A3407 4.570 37.224 17.387 1.00 0.00 H +HETATM10908 O HOH A3408 12.083 35.735 17.216 1.00 0.00 O +HETATM10909 H1 HOH A3408 11.669 35.922 18.058 1.00 0.00 H +HETATM10910 H2 HOH A3408 13.022 35.771 17.397 1.00 0.00 H +HETATM10911 O HOH A3409 10.159 25.713 60.021 1.00 0.00 O +HETATM10912 H1 HOH A3409 9.971 24.822 59.726 1.00 0.00 H +HETATM10913 H2 HOH A3409 9.656 26.272 59.430 1.00 0.00 H +HETATM10914 O HOH A3410 10.386 27.249 62.266 1.00 0.00 O +HETATM10915 H1 HOH A3410 10.132 26.667 62.982 1.00 0.00 H +HETATM10916 H2 HOH A3410 10.290 26.715 61.477 1.00 0.00 H +HETATM10917 O HOH A3411 11.956 31.657 61.210 1.00 0.00 O +HETATM10918 H1 HOH A3411 12.006 30.812 61.658 1.00 0.00 H +HETATM10919 H2 HOH A3411 12.869 31.913 61.080 1.00 0.00 H +HETATM10920 O HOH A3412 9.125 34.290 61.764 1.00 0.00 O +HETATM10921 H1 HOH A3412 8.471 34.183 61.074 1.00 0.00 H +HETATM10922 H2 HOH A3412 9.563 35.114 61.553 1.00 0.00 H +HETATM10923 O HOH A3413 9.308 29.675 62.882 1.00 0.00 O +HETATM10924 H1 HOH A3413 9.568 28.797 62.604 1.00 0.00 H +HETATM10925 H2 HOH A3413 10.080 30.022 63.330 1.00 0.00 H +HETATM10926 O HOH A3414 10.028 23.110 63.141 1.00 0.00 O +HETATM10927 H1 HOH A3414 10.311 22.316 63.596 1.00 0.00 H +HETATM10928 H2 HOH A3414 9.699 22.798 62.298 1.00 0.00 H +HETATM10929 O HOH A3415 13.028 21.890 59.834 1.00 0.00 O +HETATM10930 H1 HOH A3415 13.409 21.050 60.091 1.00 0.00 H +HETATM10931 H2 HOH A3415 12.850 22.335 60.662 1.00 0.00 H +HETATM10932 O HOH A3416 6.718 25.678 61.588 1.00 0.00 O +HETATM10933 H1 HOH A3416 6.841 25.638 62.537 1.00 0.00 H +HETATM10934 H2 HOH A3416 6.547 24.772 61.331 1.00 0.00 H +HETATM10935 O HOH A3417 16.666 21.967 66.670 1.00 0.00 O +HETATM10936 H1 HOH A3417 16.312 22.628 66.076 1.00 0.00 H +HETATM10937 H2 HOH A3417 16.621 22.373 67.536 1.00 0.00 H +HETATM10938 O HOH A3418 10.134 29.651 57.962 1.00 0.00 O +HETATM10939 H1 HOH A3418 10.027 29.813 57.025 1.00 0.00 H +HETATM10940 H2 HOH A3418 10.128 30.522 58.358 1.00 0.00 H +HETATM10941 O HOH A3419 5.308 29.267 63.536 1.00 0.00 O +HETATM10942 H1 HOH A3419 5.371 29.996 64.152 1.00 0.00 H +HETATM10943 H2 HOH A3419 5.888 29.512 62.815 1.00 0.00 H +HETATM10944 O HOH A3420 13.181 22.754 62.507 1.00 0.00 O +HETATM10945 H1 HOH A3420 12.737 22.965 63.329 1.00 0.00 H +HETATM10946 H2 HOH A3420 13.518 23.594 62.195 1.00 0.00 H +HETATM10947 O HOH A3421 13.341 32.331 63.996 1.00 0.00 O +HETATM10948 H1 HOH A3421 13.394 32.767 64.846 1.00 0.00 H +HETATM10949 H2 HOH A3421 14.241 32.326 63.672 1.00 0.00 H +HETATM10950 O HOH A3422 15.381 21.302 63.321 1.00 0.00 O +HETATM10951 H1 HOH A3422 14.602 21.781 63.036 1.00 0.00 H +HETATM10952 H2 HOH A3422 16.031 21.983 63.492 1.00 0.00 H +HETATM10953 O HOH A3423 8.140 19.017 60.343 1.00 0.00 O +HETATM10954 H1 HOH A3423 9.090 18.949 60.248 1.00 0.00 H +HETATM10955 H2 HOH A3423 7.819 18.130 60.179 1.00 0.00 H +HETATM10956 O HOH A3424 11.186 33.992 63.625 1.00 0.00 O +HETATM10957 H1 HOH A3424 11.802 33.262 63.563 1.00 0.00 H +HETATM10958 H2 HOH A3424 10.539 33.818 62.941 1.00 0.00 H +HETATM10959 O HOH A3425 14.039 30.468 57.816 1.00 0.00 O +HETATM10960 H1 HOH A3425 13.532 29.992 58.474 1.00 0.00 H +HETATM10961 H2 HOH A3425 13.385 30.958 57.318 1.00 0.00 H +HETATM10962 O HOH A3426 13.353 28.833 65.200 1.00 0.00 O +HETATM10963 H1 HOH A3426 14.035 28.873 64.530 1.00 0.00 H +HETATM10964 H2 HOH A3426 13.089 27.913 65.218 1.00 0.00 H +HETATM10965 O HOH A3427 8.745 27.289 58.330 1.00 0.00 O +HETATM10966 H1 HOH A3427 7.971 27.530 58.839 1.00 0.00 H +HETATM10967 H2 HOH A3427 9.187 28.121 58.158 1.00 0.00 H +HETATM10968 O HOH A3428 9.058 22.844 55.445 1.00 0.00 O +HETATM10969 H1 HOH A3428 8.714 23.589 55.938 1.00 0.00 H +HETATM10970 H2 HOH A3428 9.653 23.234 54.805 1.00 0.00 H +HETATM10971 O HOH A3429 15.899 26.179 63.668 1.00 0.00 O +HETATM10972 H1 HOH A3429 16.090 26.896 64.273 1.00 0.00 H +HETATM10973 H2 HOH A3429 16.355 26.419 62.861 1.00 0.00 H +HETATM10974 O HOH A3430 12.397 28.866 59.243 1.00 0.00 O +HETATM10975 H1 HOH A3430 11.560 28.984 58.794 1.00 0.00 H +HETATM10976 H2 HOH A3430 12.518 27.917 59.278 1.00 0.00 H +HETATM10977 O HOH A3431 12.824 23.889 65.071 1.00 0.00 O +HETATM10978 H1 HOH A3431 12.508 24.778 65.230 1.00 0.00 H +HETATM10979 H2 HOH A3431 12.340 23.347 65.694 1.00 0.00 H +HETATM10980 O HOH A3432 6.683 27.868 60.014 1.00 0.00 O +HETATM10981 H1 HOH A3432 6.786 28.568 60.659 1.00 0.00 H +HETATM10982 H2 HOH A3432 6.636 27.067 60.536 1.00 0.00 H +HETATM10983 O HOH A3433 7.009 30.167 61.519 1.00 0.00 O +HETATM10984 H1 HOH A3433 7.252 30.719 60.775 1.00 0.00 H +HETATM10985 H2 HOH A3433 7.822 30.058 62.012 1.00 0.00 H +HETATM10986 O HOH A3434 3.484 22.914 64.011 1.00 0.00 O +HETATM10987 H1 HOH A3434 3.223 23.740 64.417 1.00 0.00 H +HETATM10988 H2 HOH A3434 2.880 22.807 63.276 1.00 0.00 H +HETATM10989 O HOH A3435 13.277 33.574 66.409 1.00 0.00 O +HETATM10990 H1 HOH A3435 14.024 34.168 66.335 1.00 0.00 H +HETATM10991 H2 HOH A3435 12.518 34.152 66.483 1.00 0.00 H +HETATM10992 O HOH A3436 11.778 26.534 55.835 1.00 0.00 O +HETATM10993 H1 HOH A3436 12.028 26.189 54.977 1.00 0.00 H +HETATM10994 H2 HOH A3436 12.436 27.203 56.025 1.00 0.00 H +HETATM10995 O HOH A3437 10.259 32.151 59.138 1.00 0.00 O +HETATM10996 H1 HOH A3437 10.477 33.067 58.965 1.00 0.00 H +HETATM10997 H2 HOH A3437 10.779 31.923 59.908 1.00 0.00 H +HETATM10998 O HOH A3438 15.228 17.626 54.908 1.00 0.00 O +HETATM10999 H1 HOH A3438 14.612 17.931 55.573 1.00 0.00 H +HETATM11000 H2 HOH A3438 15.648 18.424 54.586 1.00 0.00 H +HETATM11001 O HOH A3439 10.906 33.644 56.065 1.00 0.00 O +HETATM11002 H1 HOH A3439 11.623 33.012 56.121 1.00 0.00 H +HETATM11003 H2 HOH A3439 10.379 33.343 55.324 1.00 0.00 H +HETATM11004 O HOH A3440 4.859 33.579 59.754 1.00 0.00 O +HETATM11005 H1 HOH A3440 4.724 32.638 59.863 1.00 0.00 H +HETATM11006 H2 HOH A3440 4.659 33.951 60.613 1.00 0.00 H +HETATM11007 O HOH A3441 12.673 31.499 55.609 1.00 0.00 O +HETATM11008 H1 HOH A3441 12.203 30.747 55.247 1.00 0.00 H +HETATM11009 H2 HOH A3441 13.491 31.532 55.112 1.00 0.00 H +HETATM11010 O HOH A3442 11.150 34.770 59.190 1.00 0.00 O +HETATM11011 H1 HOH A3442 12.046 34.661 59.508 1.00 0.00 H +HETATM11012 H2 HOH A3442 10.764 35.418 59.780 1.00 0.00 H +HETATM11013 O HOH A3443 4.309 18.200 61.142 1.00 0.00 O +HETATM11014 H1 HOH A3443 4.177 17.567 61.848 1.00 0.00 H +HETATM11015 H2 HOH A3443 4.894 18.858 61.518 1.00 0.00 H +HETATM11016 O HOH A3444 5.484 18.324 55.883 1.00 0.00 O +HETATM11017 H1 HOH A3444 4.955 18.318 56.680 1.00 0.00 H +HETATM11018 H2 HOH A3444 6.303 17.897 56.134 1.00 0.00 H +HETATM11019 O HOH A3445 6.195 20.011 61.972 1.00 0.00 O +HETATM11020 H1 HOH A3445 6.102 20.930 61.722 1.00 0.00 H +HETATM11021 H2 HOH A3445 6.940 19.698 61.458 1.00 0.00 H +HETATM11022 O HOH A3446 9.614 23.431 58.609 1.00 0.00 O +HETATM11023 H1 HOH A3446 8.925 23.815 58.067 1.00 0.00 H +HETATM11024 H2 HOH A3446 10.409 23.518 58.084 1.00 0.00 H +HETATM11025 O HOH A3447 9.042 22.061 60.828 1.00 0.00 O +HETATM11026 H1 HOH A3447 9.201 22.590 60.047 1.00 0.00 H +HETATM11027 H2 HOH A3447 9.368 21.191 60.598 1.00 0.00 H +HETATM11028 O HOH A3448 9.613 25.520 64.226 1.00 0.00 O +HETATM11029 H1 HOH A3448 8.664 25.513 64.346 1.00 0.00 H +HETATM11030 H2 HOH A3448 9.815 24.659 63.860 1.00 0.00 H +HETATM11031 O HOH A3449 6.540 22.808 61.533 1.00 0.00 O +HETATM11032 H1 HOH A3449 7.462 22.602 61.376 1.00 0.00 H +HETATM11033 H2 HOH A3449 6.457 22.823 62.486 1.00 0.00 H +HETATM11034 O HOH A3450 8.147 24.987 56.895 1.00 0.00 O +HETATM11035 H1 HOH A3450 7.324 25.153 56.437 1.00 0.00 H +HETATM11036 H2 HOH A3450 8.363 25.822 57.311 1.00 0.00 H +HETATM11037 O HOH A3451 10.813 20.889 64.486 1.00 0.00 O +HETATM11038 H1 HOH A3451 11.053 21.339 65.296 1.00 0.00 H +HETATM11039 H2 HOH A3451 10.230 20.184 64.768 1.00 0.00 H +HETATM11040 O HOH A3452 6.631 26.703 55.161 1.00 0.00 O +HETATM11041 H1 HOH A3452 6.253 26.516 54.301 1.00 0.00 H +HETATM11042 H2 HOH A3452 7.540 26.936 54.977 1.00 0.00 H +HETATM11043 O HOH A3453 6.895 25.255 64.326 1.00 0.00 O +HETATM11044 H1 HOH A3453 6.622 24.345 64.440 1.00 0.00 H +HETATM11045 H2 HOH A3453 6.162 25.769 64.665 1.00 0.00 H +HETATM11046 O HOH A3454 2.821 25.338 65.019 1.00 0.00 O +HETATM11047 H1 HOH A3454 3.573 25.930 64.992 1.00 0.00 H +HETATM11048 H2 HOH A3454 2.151 25.825 65.498 1.00 0.00 H +HETATM11049 O HOH A3455 15.086 29.195 62.746 1.00 0.00 O +HETATM11050 H1 HOH A3455 15.555 29.486 61.964 1.00 0.00 H +HETATM11051 H2 HOH A3455 14.169 29.150 62.473 1.00 0.00 H +HETATM11052 O HOH A3456 9.112 20.537 56.971 1.00 0.00 O +HETATM11053 H1 HOH A3456 8.208 20.459 57.274 1.00 0.00 H +HETATM11054 H2 HOH A3456 9.123 21.343 56.454 1.00 0.00 H +HETATM11055 O HOH A3457 11.722 23.995 57.037 1.00 0.00 O +HETATM11056 H1 HOH A3457 11.719 24.904 56.736 1.00 0.00 H +HETATM11057 H2 HOH A3457 12.205 23.520 56.361 1.00 0.00 H +HETATM11058 O HOH A3458 9.585 30.119 55.337 1.00 0.00 O +HETATM11059 H1 HOH A3458 8.656 30.032 55.552 1.00 0.00 H +HETATM11060 H2 HOH A3458 9.645 30.953 54.870 1.00 0.00 H +HETATM11061 O HOH A3459 14.934 24.825 54.645 1.00 0.00 O +HETATM11062 H1 HOH A3459 15.743 24.510 54.241 1.00 0.00 H +HETATM11063 H2 HOH A3459 15.185 25.640 55.079 1.00 0.00 H +HETATM11064 O HOH A3460 16.188 31.782 56.820 1.00 0.00 O +HETATM11065 H1 HOH A3460 15.533 31.288 57.313 1.00 0.00 H +HETATM11066 H2 HOH A3460 15.901 31.716 55.909 1.00 0.00 H +HETATM11067 O HOH A3461 12.502 28.999 61.934 1.00 0.00 O +HETATM11068 H1 HOH A3461 12.535 28.977 60.977 1.00 0.00 H +HETATM11069 H2 HOH A3461 11.830 28.358 62.165 1.00 0.00 H +HETATM11070 O HOH A3462 7.582 31.621 59.328 1.00 0.00 O +HETATM11071 H1 HOH A3462 8.510 31.845 59.261 1.00 0.00 H +HETATM11072 H2 HOH A3462 7.206 31.902 58.494 1.00 0.00 H +HETATM11073 O HOH A3463 5.316 29.234 58.107 1.00 0.00 O +HETATM11074 H1 HOH A3463 4.941 29.921 58.657 1.00 0.00 H +HETATM11075 H2 HOH A3463 5.769 28.656 58.721 1.00 0.00 H +HETATM11076 O HOH A3464 8.651 31.410 64.948 1.00 0.00 O +HETATM11077 H1 HOH A3464 9.557 31.315 65.239 1.00 0.00 H +HETATM11078 H2 HOH A3464 8.559 30.772 64.240 1.00 0.00 H +HETATM11079 O HOH A3465 11.351 30.554 64.510 1.00 0.00 O +HETATM11080 H1 HOH A3465 11.904 29.831 64.806 1.00 0.00 H +HETATM11081 H2 HOH A3465 11.969 31.229 64.229 1.00 0.00 H +HETATM11082 O HOH A3466 15.116 31.241 54.148 1.00 0.00 O +HETATM11083 H1 HOH A3466 15.880 30.665 54.178 1.00 0.00 H +HETATM11084 H2 HOH A3466 14.736 31.090 53.283 1.00 0.00 H +HETATM11085 O HOH A3467 13.914 28.397 55.922 1.00 0.00 O +HETATM11086 H1 HOH A3467 14.079 29.024 56.627 1.00 0.00 H +HETATM11087 H2 HOH A3467 14.742 27.928 55.820 1.00 0.00 H +HETATM11088 O HOH A3468 6.970 29.835 55.966 1.00 0.00 O +HETATM11089 H1 HOH A3468 6.615 29.444 55.168 1.00 0.00 H +HETATM11090 H2 HOH A3468 6.410 29.501 56.667 1.00 0.00 H +HETATM11091 O HOH A3469 11.501 22.218 66.816 1.00 0.00 O +HETATM11092 H1 HOH A3469 11.936 21.385 66.998 1.00 0.00 H +HETATM11093 H2 HOH A3469 10.943 22.369 67.579 1.00 0.00 H +HETATM11094 O HOH A3470 13.970 21.159 57.312 1.00 0.00 O +HETATM11095 H1 HOH A3470 13.712 21.730 56.589 1.00 0.00 H +HETATM11096 H2 HOH A3470 13.544 21.538 58.081 1.00 0.00 H +HETATM11097 O HOH A3471 6.820 32.428 56.691 1.00 0.00 O +HETATM11098 H1 HOH A3471 6.865 31.516 56.403 1.00 0.00 H +HETATM11099 H2 HOH A3471 6.132 32.816 56.150 1.00 0.00 H +HETATM11100 O HOH A3472 5.987 22.808 58.739 1.00 0.00 O +HETATM11101 H1 HOH A3472 6.048 22.895 59.691 1.00 0.00 H +HETATM11102 H2 HOH A3472 6.191 21.888 58.569 1.00 0.00 H +HETATM11103 O HOH A3473 6.135 22.590 64.258 1.00 0.00 O +HETATM11104 H1 HOH A3473 6.336 21.720 64.603 1.00 0.00 H +HETATM11105 H2 HOH A3473 5.178 22.627 64.243 1.00 0.00 H +HETATM11106 O HOH A3474 10.687 20.301 59.256 1.00 0.00 O +HETATM11107 H1 HOH A3474 10.213 20.448 58.438 1.00 0.00 H +HETATM11108 H2 HOH A3474 11.367 20.975 59.263 1.00 0.00 H +HETATM11109 O HOH A3475 7.338 34.804 59.724 1.00 0.00 O +HETATM11110 H1 HOH A3475 7.750 34.687 58.868 1.00 0.00 H +HETATM11111 H2 HOH A3475 6.519 34.312 59.665 1.00 0.00 H +HETATM11112 O HOH A3476 5.553 23.486 56.110 1.00 0.00 O +HETATM11113 H1 HOH A3476 5.521 22.557 55.881 1.00 0.00 H +HETATM11114 H2 HOH A3476 5.663 23.495 57.061 1.00 0.00 H +HETATM11115 O HOH A3477 14.978 19.975 65.719 1.00 0.00 O +HETATM11116 H1 HOH A3477 14.979 20.310 64.823 1.00 0.00 H +HETATM11117 H2 HOH A3477 15.577 20.553 66.191 1.00 0.00 H +HETATM11118 O HOH A3478 12.802 26.247 59.753 1.00 0.00 O +HETATM11119 H1 HOH A3478 11.904 25.930 59.851 1.00 0.00 H +HETATM11120 H2 HOH A3478 13.288 25.805 60.450 1.00 0.00 H +HETATM11121 O HOH A3479 3.554 28.174 53.452 1.00 0.00 O +HETATM11122 H1 HOH A3479 3.509 28.061 54.401 1.00 0.00 H +HETATM11123 H2 HOH A3479 3.992 27.384 53.137 1.00 0.00 H +HETATM11124 O HOH A3480 14.672 32.120 60.865 1.00 0.00 O +HETATM11125 H1 HOH A3480 15.091 32.246 61.717 1.00 0.00 H +HETATM11126 H2 HOH A3480 15.158 31.400 60.463 1.00 0.00 H +HETATM11127 O HOH A3481 4.984 33.650 55.006 1.00 0.00 O +HETATM11128 H1 HOH A3481 5.381 34.409 54.579 1.00 0.00 H +HETATM11129 H2 HOH A3481 4.555 33.173 54.295 1.00 0.00 H +HETATM11130 O HOH A3482 17.426 33.060 53.945 1.00 0.00 O +HETATM11131 H1 HOH A3482 16.646 32.505 53.918 1.00 0.00 H +HETATM11132 H2 HOH A3482 18.093 32.558 53.476 1.00 0.00 H +HETATM11133 O HOH A3483 6.112 29.256 53.426 1.00 0.00 O +HETATM11134 H1 HOH A3483 5.222 28.932 53.566 1.00 0.00 H +HETATM11135 H2 HOH A3483 6.329 28.982 52.534 1.00 0.00 H +HETATM11136 O HOH A3484 9.340 27.390 54.681 1.00 0.00 O +HETATM11137 H1 HOH A3484 9.485 28.328 54.804 1.00 0.00 H +HETATM11138 H2 HOH A3484 10.024 26.972 55.205 1.00 0.00 H +HETATM11139 O HOH A3485 4.236 27.765 56.044 1.00 0.00 O +HETATM11140 H1 HOH A3485 4.444 28.256 56.839 1.00 0.00 H +HETATM11141 H2 HOH A3485 5.013 27.230 55.883 1.00 0.00 H +HETATM11142 O HOH A3486 9.130 25.969 52.288 1.00 0.00 O +HETATM11143 H1 HOH A3486 9.496 25.170 52.666 1.00 0.00 H +HETATM11144 H2 HOH A3486 9.145 26.603 53.005 1.00 0.00 H +HETATM11145 O HOH A3487 6.536 19.839 64.689 1.00 0.00 O +HETATM11146 H1 HOH A3487 6.363 19.837 63.748 1.00 0.00 H +HETATM11147 H2 HOH A3487 6.166 19.014 65.002 1.00 0.00 H +HETATM11148 O HOH A3488 4.927 27.091 65.121 1.00 0.00 O +HETATM11149 H1 HOH A3488 5.123 27.561 65.931 1.00 0.00 H +HETATM11150 H2 HOH A3488 4.999 27.754 64.435 1.00 0.00 H +HETATM11151 O HOH A3489 11.801 26.441 65.540 1.00 0.00 O +HETATM11152 H1 HOH A3489 11.036 26.165 65.034 1.00 0.00 H +HETATM11153 H2 HOH A3489 11.435 26.894 66.300 1.00 0.00 H +HETATM11154 O HOH A3490 4.611 23.720 53.524 1.00 0.00 O +HETATM11155 H1 HOH A3490 4.889 23.746 54.439 1.00 0.00 H +HETATM11156 H2 HOH A3490 4.239 22.845 53.411 1.00 0.00 H +HETATM11157 O HOH A3491 10.955 18.713 55.942 1.00 0.00 O +HETATM11158 H1 HOH A3491 10.655 17.879 56.304 1.00 0.00 H +HETATM11159 H2 HOH A3491 10.297 19.348 56.226 1.00 0.00 H +HETATM11160 O HOH A3492 5.381 20.962 55.162 1.00 0.00 O +HETATM11161 H1 HOH A3492 4.749 20.922 54.445 1.00 0.00 H +HETATM11162 H2 HOH A3492 5.415 20.068 55.501 1.00 0.00 H +HETATM11163 O HOH A3493 8.520 34.417 57.255 1.00 0.00 O +HETATM11164 H1 HOH A3493 9.418 34.160 57.043 1.00 0.00 H +HETATM11165 H2 HOH A3493 7.989 33.660 57.009 1.00 0.00 H +HETATM11166 O HOH A3494 4.548 30.849 60.344 1.00 0.00 O +HETATM11167 H1 HOH A3494 5.366 30.665 60.806 1.00 0.00 H +HETATM11168 H2 HOH A3494 3.864 30.524 60.929 1.00 0.00 H +HETATM11169 O HOH A3495 17.379 29.882 53.899 1.00 0.00 O +HETATM11170 H1 HOH A3495 17.350 29.034 53.455 1.00 0.00 H +HETATM11171 H2 HOH A3495 18.123 30.335 53.502 1.00 0.00 H +HETATM11172 O HOH A3496 16.277 27.189 55.232 1.00 0.00 O +HETATM11173 H1 HOH A3496 17.019 27.500 55.751 1.00 0.00 H +HETATM11174 H2 HOH A3496 16.556 27.304 54.323 1.00 0.00 H +HETATM11175 O HOH A3497 16.388 29.941 60.402 1.00 0.00 O +HETATM11176 H1 HOH A3497 16.348 29.211 59.785 1.00 0.00 H +HETATM11177 H2 HOH A3497 17.307 30.209 60.396 1.00 0.00 H +HETATM11178 O HOH A3498 14.288 30.992 66.939 1.00 0.00 O +HETATM11179 H1 HOH A3498 13.775 31.799 66.891 1.00 0.00 H +HETATM11180 H2 HOH A3498 13.759 30.344 66.474 1.00 0.00 H +HETATM11181 O HOH A3499 17.249 27.471 52.656 1.00 0.00 O +HETATM11182 H1 HOH A3499 18.014 26.895 52.637 1.00 0.00 H +HETATM11183 H2 HOH A3499 16.837 27.349 51.801 1.00 0.00 H +HETATM11184 O HOH A3500 13.321 22.677 55.166 1.00 0.00 O +HETATM11185 H1 HOH A3500 13.888 23.417 54.947 1.00 0.00 H +HETATM11186 H2 HOH A3500 13.322 22.134 54.377 1.00 0.00 H +HETATM11187 O HOH A3501 14.877 25.986 57.997 1.00 0.00 O +HETATM11188 H1 HOH A3501 15.038 25.064 58.197 1.00 0.00 H +HETATM11189 H2 HOH A3501 14.061 26.191 58.452 1.00 0.00 H +HETATM11190 O HOH A3502 14.357 25.025 61.666 1.00 0.00 O +HETATM11191 H1 HOH A3502 15.173 24.679 61.305 1.00 0.00 H +HETATM11192 H2 HOH A3502 14.628 25.522 62.438 1.00 0.00 H +HETATM11193 O HOH A3503 15.548 23.825 65.064 1.00 0.00 O +HETATM11194 H1 HOH A3503 14.591 23.812 65.076 1.00 0.00 H +HETATM11195 H2 HOH A3503 15.772 24.630 64.597 1.00 0.00 H +HETATM11196 O HOH A3504 15.211 23.433 58.748 1.00 0.00 O +HETATM11197 H1 HOH A3504 15.932 22.840 58.959 1.00 0.00 H +HETATM11198 H2 HOH A3504 14.437 23.009 59.117 1.00 0.00 H +HETATM11199 O HOH A3505 16.897 24.031 61.223 1.00 0.00 O +HETATM11200 H1 HOH A3505 17.189 23.595 62.024 1.00 0.00 H +HETATM11201 H2 HOH A3505 17.051 23.388 60.531 1.00 0.00 H +HETATM11202 O HOH A3506 15.046 17.287 65.878 1.00 0.00 O +HETATM11203 H1 HOH A3506 15.057 18.244 65.900 1.00 0.00 H +HETATM11204 H2 HOH A3506 14.442 17.071 65.167 1.00 0.00 H +HETATM11205 O HOH A3507 16.211 20.064 54.164 1.00 0.00 O +HETATM11206 H1 HOH A3507 17.055 19.813 53.789 1.00 0.00 H +HETATM11207 H2 HOH A3507 16.423 20.380 55.042 1.00 0.00 H +HETATM11208 O HOH A3508 16.687 20.788 56.727 1.00 0.00 O +HETATM11209 H1 HOH A3508 15.801 20.831 57.087 1.00 0.00 H +HETATM11210 H2 HOH A3508 16.996 21.694 56.744 1.00 0.00 H +HETATM11211 O HOH A3509 13.756 34.593 60.078 1.00 0.00 O +HETATM11212 H1 HOH A3509 14.146 33.735 60.248 1.00 0.00 H +HETATM11213 H2 HOH A3509 13.527 34.928 60.945 1.00 0.00 H +HETATM11214 O HOH A3510 5.835 31.348 65.171 1.00 0.00 O +HETATM11215 H1 HOH A3510 5.519 32.251 65.153 1.00 0.00 H +HETATM11216 H2 HOH A3510 6.778 31.426 65.314 1.00 0.00 H +HETATM11217 O HOH A3511 17.300 34.494 67.876 1.00 0.00 O +HETATM11218 H1 HOH A3511 16.413 34.527 67.517 1.00 0.00 H +HETATM11219 H2 HOH A3511 17.792 33.964 67.249 1.00 0.00 H +HETATM11220 O HOH A3512 10.901 17.364 66.770 1.00 0.00 O +HETATM11221 H1 HOH A3512 10.321 16.621 66.937 1.00 0.00 H +HETATM11222 H2 HOH A3512 10.348 18.001 66.317 1.00 0.00 H +HETATM11223 O HOH A3513 12.513 19.754 67.049 1.00 0.00 O +HETATM11224 H1 HOH A3513 13.349 19.697 66.587 1.00 0.00 H +HETATM11225 H2 HOH A3513 12.152 18.868 67.001 1.00 0.00 H +HETATM11226 O HOH A3514 12.943 35.657 62.397 1.00 0.00 O +HETATM11227 H1 HOH A3514 12.689 36.547 62.639 1.00 0.00 H +HETATM11228 H2 HOH A3514 12.390 35.094 62.940 1.00 0.00 H +HETATM11229 O HOH A3515 5.456 34.081 64.861 1.00 0.00 O +HETATM11230 H1 HOH A3515 5.357 34.890 65.362 1.00 0.00 H +HETATM11231 H2 HOH A3515 6.378 34.070 64.603 1.00 0.00 H +HETATM11232 O HOH A3516 8.074 33.978 64.246 1.00 0.00 O +HETATM11233 H1 HOH A3516 8.410 34.062 63.354 1.00 0.00 H +HETATM11234 H2 HOH A3516 8.337 33.099 64.519 1.00 0.00 H +HETATM11235 O HOH A3517 9.095 18.906 65.280 1.00 0.00 O +HETATM11236 H1 HOH A3517 8.263 19.379 65.239 1.00 0.00 H +HETATM11237 H2 HOH A3517 8.906 18.055 64.886 1.00 0.00 H +HETATM11238 O HOH A3518 12.601 19.286 63.146 1.00 0.00 O +HETATM11239 H1 HOH A3518 13.042 19.794 62.465 1.00 0.00 H +HETATM11240 H2 HOH A3518 12.004 19.909 63.560 1.00 0.00 H +HETATM11241 O HOH A3519 14.086 19.608 60.683 1.00 0.00 O +HETATM11242 H1 HOH A3519 13.879 18.674 60.714 1.00 0.00 H +HETATM11243 H2 HOH A3519 15.031 19.649 60.831 1.00 0.00 H +HETATM11244 O HOH A3520 6.625 20.147 58.364 1.00 0.00 O +HETATM11245 H1 HOH A3520 5.883 19.548 58.279 1.00 0.00 H +HETATM11246 H2 HOH A3520 7.156 19.774 59.068 1.00 0.00 H +HETATM11247 O HOH A3521 10.936 17.909 60.474 1.00 0.00 O +HETATM11248 H1 HOH A3521 11.838 17.729 60.739 1.00 0.00 H +HETATM11249 H2 HOH A3521 10.981 18.757 60.032 1.00 0.00 H +HETATM11250 O HOH A3522 13.538 18.588 56.788 1.00 0.00 O +HETATM11251 H1 HOH A3522 13.733 19.498 57.011 1.00 0.00 H +HETATM11252 H2 HOH A3522 12.629 18.605 56.489 1.00 0.00 H +HETATM11253 O HOH A3523 4.492 18.186 58.435 1.00 0.00 O +HETATM11254 H1 HOH A3523 4.385 18.263 59.383 1.00 0.00 H +HETATM11255 H2 HOH A3523 4.045 17.370 58.208 1.00 0.00 H +HETATM11256 O HOH A3524 16.551 34.272 57.919 1.00 0.00 O +HETATM11257 H1 HOH A3524 16.431 33.376 57.605 1.00 0.00 H +HETATM11258 H2 HOH A3524 15.702 34.691 57.780 1.00 0.00 H +HETATM11259 O HOH A3525 4.813 35.109 57.485 1.00 0.00 O +HETATM11260 H1 HOH A3525 4.603 34.560 56.730 1.00 0.00 H +HETATM11261 H2 HOH A3525 4.742 34.520 58.236 1.00 0.00 H +HETATM11262 O HOH A3526 8.940 26.450 41.085 1.00 0.00 O +HETATM11263 H1 HOH A3526 8.604 25.587 40.845 1.00 0.00 H +HETATM11264 H2 HOH A3526 8.277 27.062 40.765 1.00 0.00 H +HETATM11265 O HOH A3527 9.789 27.529 43.489 1.00 0.00 O +HETATM11266 H1 HOH A3527 9.524 26.858 44.117 1.00 0.00 H +HETATM11267 H2 HOH A3527 9.591 27.149 42.634 1.00 0.00 H +HETATM11268 O HOH A3528 12.888 31.725 43.072 1.00 0.00 O +HETATM11269 H1 HOH A3528 12.498 30.914 43.398 1.00 0.00 H +HETATM11270 H2 HOH A3528 13.614 31.436 42.519 1.00 0.00 H +HETATM11271 O HOH A3529 9.350 34.059 43.015 1.00 0.00 O +HETATM11272 H1 HOH A3529 8.751 34.476 42.396 1.00 0.00 H +HETATM11273 H2 HOH A3529 10.134 34.608 42.996 1.00 0.00 H +HETATM11274 O HOH A3530 8.129 29.460 44.538 1.00 0.00 O +HETATM11275 H1 HOH A3530 8.682 28.816 44.095 1.00 0.00 H +HETATM11276 H2 HOH A3530 8.738 29.967 45.076 1.00 0.00 H +HETATM11277 O HOH A3531 9.907 23.396 44.458 1.00 0.00 O +HETATM11278 H1 HOH A3531 10.143 22.739 45.112 1.00 0.00 H +HETATM11279 H2 HOH A3531 10.343 23.104 43.657 1.00 0.00 H +HETATM11280 O HOH A3532 13.390 23.093 43.979 1.00 0.00 O +HETATM11281 H1 HOH A3532 14.300 23.291 43.757 1.00 0.00 H +HETATM11282 H2 HOH A3532 13.167 23.727 44.660 1.00 0.00 H +HETATM11283 O HOH A3533 4.849 24.172 43.927 1.00 0.00 O +HETATM11284 H1 HOH A3533 4.411 23.894 44.732 1.00 0.00 H +HETATM11285 H2 HOH A3533 5.257 25.008 44.152 1.00 0.00 H +HETATM11286 O HOH A3534 11.347 29.495 41.018 1.00 0.00 O +HETATM11287 H1 HOH A3534 10.825 30.293 41.096 1.00 0.00 H +HETATM11288 H2 HOH A3534 11.585 29.276 41.919 1.00 0.00 H +HETATM11289 O HOH A3535 4.526 29.999 46.887 1.00 0.00 O +HETATM11290 H1 HOH A3535 4.857 30.883 47.044 1.00 0.00 H +HETATM11291 H2 HOH A3535 4.806 29.793 45.995 1.00 0.00 H +HETATM11292 O HOH A3536 12.465 24.243 48.668 1.00 0.00 O +HETATM11293 H1 HOH A3536 11.949 24.894 49.144 1.00 0.00 H +HETATM11294 H2 HOH A3536 12.036 23.409 48.860 1.00 0.00 H +HETATM11295 O HOH A3537 15.410 32.529 46.169 1.00 0.00 O +HETATM11296 H1 HOH A3537 14.979 33.013 45.464 1.00 0.00 H +HETATM11297 H2 HOH A3537 16.130 32.068 45.737 1.00 0.00 H +HETATM11298 O HOH A3538 13.124 24.936 46.037 1.00 0.00 O +HETATM11299 H1 HOH A3538 12.771 24.687 46.891 1.00 0.00 H +HETATM11300 H2 HOH A3538 14.047 25.126 46.206 1.00 0.00 H +HETATM11301 O HOH A3539 5.108 18.318 44.168 1.00 0.00 O +HETATM11302 H1 HOH A3539 5.703 17.814 43.614 1.00 0.00 H +HETATM11303 H2 HOH A3539 4.631 18.881 43.558 1.00 0.00 H +HETATM11304 O HOH A3540 14.180 33.872 44.163 1.00 0.00 O +HETATM11305 H1 HOH A3540 13.633 33.148 43.859 1.00 0.00 H +HETATM11306 H2 HOH A3540 14.546 34.248 43.362 1.00 0.00 H +HETATM11307 O HOH A3541 11.985 29.462 47.511 1.00 0.00 O +HETATM11308 H1 HOH A3541 12.447 28.836 46.953 1.00 0.00 H +HETATM11309 H2 HOH A3541 12.637 30.134 47.708 1.00 0.00 H +HETATM11310 O HOH A3542 10.323 27.811 39.060 1.00 0.00 O +HETATM11311 H1 HOH A3542 9.953 27.178 39.676 1.00 0.00 H +HETATM11312 H2 HOH A3542 10.743 28.468 39.615 1.00 0.00 H +HETATM11313 O HOH A3543 11.417 22.569 36.501 1.00 0.00 O +HETATM11314 H1 HOH A3543 10.926 23.130 37.101 1.00 0.00 H +HETATM11315 H2 HOH A3543 12.156 22.251 37.021 1.00 0.00 H +HETATM11316 O HOH A3544 5.174 28.936 41.755 1.00 0.00 O +HETATM11317 H1 HOH A3544 5.152 29.003 42.710 1.00 0.00 H +HETATM11318 H2 HOH A3544 5.057 29.835 41.449 1.00 0.00 H +HETATM11319 O HOH A3545 5.517 28.916 44.510 1.00 0.00 O +HETATM11320 H1 HOH A3545 5.567 27.980 44.704 1.00 0.00 H +HETATM11321 H2 HOH A3545 6.428 29.210 44.511 1.00 0.00 H +HETATM11322 O HOH A3546 4.667 23.457 47.842 1.00 0.00 O +HETATM11323 H1 HOH A3546 5.233 24.229 47.830 1.00 0.00 H +HETATM11324 H2 HOH A3546 5.272 22.716 47.812 1.00 0.00 H +HETATM11325 O HOH A3547 13.255 33.863 49.076 1.00 0.00 O +HETATM11326 H1 HOH A3547 12.581 34.359 48.611 1.00 0.00 H +HETATM11327 H2 HOH A3547 12.977 33.882 49.992 1.00 0.00 H +HETATM11328 O HOH A3548 3.486 30.107 51.544 1.00 0.00 O +HETATM11329 H1 HOH A3548 3.385 29.459 52.241 1.00 0.00 H +HETATM11330 H2 HOH A3548 2.894 29.811 50.853 1.00 0.00 H +HETATM11331 O HOH A3549 10.011 31.879 41.428 1.00 0.00 O +HETATM11332 H1 HOH A3549 10.731 32.421 41.105 1.00 0.00 H +HETATM11333 H2 HOH A3549 9.644 32.378 42.158 1.00 0.00 H +HETATM11334 O HOH A3550 4.460 32.542 52.418 1.00 0.00 O +HETATM11335 H1 HOH A3550 4.514 33.031 51.597 1.00 0.00 H +HETATM11336 H2 HOH A3550 4.035 31.718 52.178 1.00 0.00 H +HETATM11337 O HOH A3551 19.264 31.277 52.521 1.00 0.00 O +HETATM11338 H1 HOH A3551 20.216 31.219 52.607 1.00 0.00 H +HETATM11339 H2 HOH A3551 19.102 31.184 51.582 1.00 0.00 H +HETATM11340 O HOH A3552 9.226 33.569 49.287 1.00 0.00 O +HETATM11341 H1 HOH A3552 9.300 32.957 50.019 1.00 0.00 H +HETATM11342 H2 HOH A3552 8.498 34.143 49.527 1.00 0.00 H +HETATM11343 O HOH A3553 11.855 34.675 38.677 1.00 0.00 O +HETATM11344 H1 HOH A3553 12.086 34.349 39.547 1.00 0.00 H +HETATM11345 H2 HOH A3553 12.252 34.047 38.074 1.00 0.00 H +HETATM11346 O HOH A3554 5.278 33.884 40.902 1.00 0.00 O +HETATM11347 H1 HOH A3554 5.328 32.959 40.664 1.00 0.00 H +HETATM11348 H2 HOH A3554 4.741 33.899 41.695 1.00 0.00 H +HETATM11349 O HOH A3555 12.160 33.588 41.160 1.00 0.00 O +HETATM11350 H1 HOH A3555 12.556 32.939 41.742 1.00 0.00 H +HETATM11351 H2 HOH A3555 12.018 34.353 41.717 1.00 0.00 H +HETATM11352 O HOH A3556 4.064 22.776 41.663 1.00 0.00 O +HETATM11353 H1 HOH A3556 4.422 23.235 42.423 1.00 0.00 H +HETATM11354 H2 HOH A3556 3.158 23.078 41.606 1.00 0.00 H +HETATM11355 O HOH A3557 8.427 22.428 49.046 1.00 0.00 O +HETATM11356 H1 HOH A3557 7.973 22.608 49.869 1.00 0.00 H +HETATM11357 H2 HOH A3557 7.861 21.803 48.593 1.00 0.00 H +HETATM11358 O HOH A3558 10.514 23.935 53.425 1.00 0.00 O +HETATM11359 H1 HOH A3558 10.815 23.203 52.888 1.00 0.00 H +HETATM11360 H2 HOH A3558 11.263 24.529 53.462 1.00 0.00 H +HETATM11361 O HOH A3559 8.073 19.670 40.340 1.00 0.00 O +HETATM11362 H1 HOH A3559 7.204 19.930 40.034 1.00 0.00 H +HETATM11363 H2 HOH A3559 8.053 18.713 40.334 1.00 0.00 H +HETATM11364 O HOH A3560 6.147 20.320 45.743 1.00 0.00 O +HETATM11365 H1 HOH A3560 6.349 20.987 45.087 1.00 0.00 H +HETATM11366 H2 HOH A3560 5.765 19.599 45.242 1.00 0.00 H +HETATM11367 O HOH A3561 12.035 23.825 39.922 1.00 0.00 O +HETATM11368 H1 HOH A3561 11.274 23.998 39.368 1.00 0.00 H +HETATM11369 H2 HOH A3561 12.777 24.166 39.424 1.00 0.00 H +HETATM11370 O HOH A3562 6.961 25.504 50.665 1.00 0.00 O +HETATM11371 H1 HOH A3562 6.937 24.564 50.845 1.00 0.00 H +HETATM11372 H2 HOH A3562 7.731 25.819 51.139 1.00 0.00 H +HETATM11373 O HOH A3563 11.325 22.550 42.205 1.00 0.00 O +HETATM11374 H1 HOH A3563 11.536 22.982 41.377 1.00 0.00 H +HETATM11375 H2 HOH A3563 12.085 22.718 42.763 1.00 0.00 H +HETATM11376 O HOH A3564 7.501 21.570 53.595 1.00 0.00 O +HETATM11377 H1 HOH A3564 6.754 21.424 54.176 1.00 0.00 H +HETATM11378 H2 HOH A3564 8.160 21.985 54.151 1.00 0.00 H +HETATM11379 O HOH A3565 8.837 25.686 45.288 1.00 0.00 O +HETATM11380 H1 HOH A3565 8.991 25.567 46.225 1.00 0.00 H +HETATM11381 H2 HOH A3565 9.179 24.888 44.885 1.00 0.00 H +HETATM11382 O HOH A3566 6.798 22.151 43.934 1.00 0.00 O +HETATM11383 H1 HOH A3566 6.291 22.943 43.755 1.00 0.00 H +HETATM11384 H2 HOH A3566 7.478 22.145 43.261 1.00 0.00 H +HETATM11385 O HOH A3567 9.871 24.087 38.284 1.00 0.00 O +HETATM11386 H1 HOH A3567 9.262 23.981 39.015 1.00 0.00 H +HETATM11387 H2 HOH A3567 9.421 24.677 37.680 1.00 0.00 H +HETATM11388 O HOH A3568 10.600 21.510 46.374 1.00 0.00 O +HETATM11389 H1 HOH A3568 10.918 21.778 47.236 1.00 0.00 H +HETATM11390 H2 HOH A3568 9.886 20.901 46.561 1.00 0.00 H +HETATM11391 O HOH A3569 8.016 25.402 36.784 1.00 0.00 O +HETATM11392 H1 HOH A3569 7.288 24.783 36.725 1.00 0.00 H +HETATM11393 H2 HOH A3569 8.293 25.533 35.877 1.00 0.00 H +HETATM11394 O HOH A3570 13.649 18.372 51.800 1.00 0.00 O +HETATM11395 H1 HOH A3570 14.126 17.566 51.998 1.00 0.00 H +HETATM11396 H2 HOH A3570 13.787 18.508 50.863 1.00 0.00 H +HETATM11397 O HOH A3571 6.148 26.268 45.238 1.00 0.00 O +HETATM11398 H1 HOH A3571 7.080 26.164 45.047 1.00 0.00 H +HETATM11399 H2 HOH A3571 6.078 26.111 46.180 1.00 0.00 H +HETATM11400 O HOH A3572 6.405 25.644 47.956 1.00 0.00 O +HETATM11401 H1 HOH A3572 6.356 25.768 48.904 1.00 0.00 H +HETATM11402 H2 HOH A3572 7.325 25.436 47.790 1.00 0.00 H +HETATM11403 O HOH A3573 9.842 19.978 38.297 1.00 0.00 O +HETATM11404 H1 HOH A3573 9.179 19.969 38.987 1.00 0.00 H +HETATM11405 H2 HOH A3573 10.666 20.131 38.760 1.00 0.00 H +HETATM11406 O HOH A3574 8.366 29.901 49.638 1.00 0.00 O +HETATM11407 H1 HOH A3574 9.007 29.191 49.614 1.00 0.00 H +HETATM11408 H2 HOH A3574 7.547 29.476 49.895 1.00 0.00 H +HETATM11409 O HOH A3575 9.781 31.942 37.787 1.00 0.00 O +HETATM11410 H1 HOH A3575 9.894 32.497 37.016 1.00 0.00 H +HETATM11411 H2 HOH A3575 10.446 31.260 37.691 1.00 0.00 H +HETATM11412 O HOH A3576 5.292 26.195 52.755 1.00 0.00 O +HETATM11413 H1 HOH A3576 4.992 25.315 52.986 1.00 0.00 H +HETATM11414 H2 HOH A3576 5.764 26.078 51.931 1.00 0.00 H +HETATM11415 O HOH A3577 9.081 31.775 51.343 1.00 0.00 O +HETATM11416 H1 HOH A3577 8.838 31.121 50.688 1.00 0.00 H +HETATM11417 H2 HOH A3577 8.313 31.842 51.911 1.00 0.00 H +HETATM11418 O HOH A3578 15.030 29.266 49.228 1.00 0.00 O +HETATM11419 H1 HOH A3578 14.661 30.027 48.780 1.00 0.00 H +HETATM11420 H2 HOH A3578 15.376 28.718 48.524 1.00 0.00 H +HETATM11421 O HOH A3579 11.844 29.265 43.879 1.00 0.00 O +HETATM11422 H1 HOH A3579 12.466 28.825 44.458 1.00 0.00 H +HETATM11423 H2 HOH A3579 11.132 28.635 43.769 1.00 0.00 H +HETATM11424 O HOH A3580 8.109 30.906 39.758 1.00 0.00 O +HETATM11425 H1 HOH A3580 8.728 31.200 40.426 1.00 0.00 H +HETATM11426 H2 HOH A3580 8.530 31.128 38.927 1.00 0.00 H +HETATM11427 O HOH A3581 7.232 28.315 40.123 1.00 0.00 O +HETATM11428 H1 HOH A3581 7.575 29.205 40.037 1.00 0.00 H +HETATM11429 H2 HOH A3581 6.455 28.410 40.674 1.00 0.00 H +HETATM11430 O HOH A3582 8.348 32.366 46.981 1.00 0.00 O +HETATM11431 H1 HOH A3582 8.730 32.650 47.812 1.00 0.00 H +HETATM11432 H2 HOH A3582 8.966 31.718 46.643 1.00 0.00 H +HETATM11433 O HOH A3583 10.217 30.674 45.847 1.00 0.00 O +HETATM11434 H1 HOH A3583 10.709 30.256 46.554 1.00 0.00 H +HETATM11435 H2 HOH A3583 10.773 30.571 45.075 1.00 0.00 H +HETATM11436 O HOH A3584 11.773 31.264 51.179 1.00 0.00 O +HETATM11437 H1 HOH A3584 10.823 31.379 51.205 1.00 0.00 H +HETATM11438 H2 HOH A3584 12.125 32.139 51.343 1.00 0.00 H +HETATM11439 O HOH A3585 7.004 31.811 53.126 1.00 0.00 O +HETATM11440 H1 HOH A3585 6.758 30.907 53.321 1.00 0.00 H +HETATM11441 H2 HOH A3585 6.177 32.244 52.911 1.00 0.00 H +HETATM11442 O HOH A3586 4.582 30.569 37.759 1.00 0.00 O +HETATM11443 H1 HOH A3586 4.693 31.129 36.990 1.00 0.00 H +HETATM11444 H2 HOH A3586 4.501 29.685 37.402 1.00 0.00 H +HETATM11445 O HOH A3587 11.090 21.891 49.147 1.00 0.00 O +HETATM11446 H1 HOH A3587 11.206 20.943 49.212 1.00 0.00 H +HETATM11447 H2 HOH A3587 10.143 22.020 49.188 1.00 0.00 H +HETATM11448 O HOH A3588 10.274 33.458 35.512 1.00 0.00 O +HETATM11449 H1 HOH A3588 11.114 33.376 35.061 1.00 0.00 H +HETATM11450 H2 HOH A3588 9.651 33.009 34.941 1.00 0.00 H +HETATM11451 O HOH A3589 7.974 23.994 40.267 1.00 0.00 O +HETATM11452 H1 HOH A3589 7.142 23.710 39.889 1.00 0.00 H +HETATM11453 H2 HOH A3589 8.191 23.315 40.906 1.00 0.00 H +HETATM11454 O HOH A3590 9.038 24.934 47.936 1.00 0.00 O +HETATM11455 H1 HOH A3590 9.634 25.334 48.568 1.00 0.00 H +HETATM11456 H2 HOH A3590 8.932 24.034 48.243 1.00 0.00 H +HETATM11457 O HOH A3591 12.189 20.161 39.860 1.00 0.00 O +HETATM11458 H1 HOH A3591 12.936 19.951 40.421 1.00 0.00 H +HETATM11459 H2 HOH A3591 12.500 20.878 39.307 1.00 0.00 H +HETATM11460 O HOH A3592 7.673 35.191 41.193 1.00 0.00 O +HETATM11461 H1 HOH A3592 8.166 34.875 40.436 1.00 0.00 H +HETATM11462 H2 HOH A3592 6.802 34.807 41.089 1.00 0.00 H +HETATM11463 O HOH A3593 5.646 22.745 39.395 1.00 0.00 O +HETATM11464 H1 HOH A3593 5.679 21.793 39.301 1.00 0.00 H +HETATM11465 H2 HOH A3593 5.072 22.892 40.147 1.00 0.00 H +HETATM11466 O HOH A3594 13.345 27.860 45.775 1.00 0.00 O +HETATM11467 H1 HOH A3594 13.219 26.911 45.762 1.00 0.00 H +HETATM11468 H2 HOH A3594 14.250 27.977 46.064 1.00 0.00 H +HETATM11469 O HOH A3595 4.820 28.153 36.337 1.00 0.00 O +HETATM11470 H1 HOH A3595 5.671 28.086 36.770 1.00 0.00 H +HETATM11471 H2 HOH A3595 4.695 27.301 35.921 1.00 0.00 H +HETATM11472 O HOH A3596 17.418 31.319 44.890 1.00 0.00 O +HETATM11473 H1 HOH A3596 18.312 31.662 44.906 1.00 0.00 H +HETATM11474 H2 HOH A3596 17.247 31.140 43.965 1.00 0.00 H +HETATM11475 O HOH A3597 5.735 34.305 36.336 1.00 0.00 O +HETATM11476 H1 HOH A3597 6.598 34.672 36.143 1.00 0.00 H +HETATM11477 H2 HOH A3597 5.499 33.819 35.546 1.00 0.00 H +HETATM11478 O HOH A3598 9.461 32.564 54.050 1.00 0.00 O +HETATM11479 H1 HOH A3598 9.812 32.551 53.160 1.00 0.00 H +HETATM11480 H2 HOH A3598 8.514 32.488 53.935 1.00 0.00 H +HETATM11481 O HOH A3599 12.705 33.771 51.775 1.00 0.00 O +HETATM11482 H1 HOH A3599 13.649 33.905 51.860 1.00 0.00 H +HETATM11483 H2 HOH A3599 12.319 34.390 52.394 1.00 0.00 H +HETATM11484 O HOH A3600 7.914 29.850 35.445 1.00 0.00 O +HETATM11485 H1 HOH A3600 7.874 29.255 36.193 1.00 0.00 H +HETATM11486 H2 HOH A3600 8.525 29.431 34.838 1.00 0.00 H +HETATM11487 O HOH A3601 5.939 29.052 50.674 1.00 0.00 O +HETATM11488 H1 HOH A3601 5.209 29.611 50.941 1.00 0.00 H +HETATM11489 H2 HOH A3601 5.580 28.509 49.972 1.00 0.00 H +HETATM11490 O HOH A3602 10.346 27.630 36.304 1.00 0.00 O +HETATM11491 H1 HOH A3602 10.159 27.695 37.241 1.00 0.00 H +HETATM11492 H2 HOH A3602 11.300 27.681 36.246 1.00 0.00 H +HETATM11493 O HOH A3603 14.266 30.279 51.699 1.00 0.00 O +HETATM11494 H1 HOH A3603 14.664 29.914 50.909 1.00 0.00 H +HETATM11495 H2 HOH A3603 13.406 30.587 51.413 1.00 0.00 H +HETATM11496 O HOH A3604 7.310 27.972 37.410 1.00 0.00 O +HETATM11497 H1 HOH A3604 7.330 28.071 38.362 1.00 0.00 H +HETATM11498 H2 HOH A3604 7.669 27.099 37.252 1.00 0.00 H +HETATM11499 O HOH A3605 9.140 26.092 34.377 1.00 0.00 O +HETATM11500 H1 HOH A3605 9.889 25.802 33.857 1.00 0.00 H +HETATM11501 H2 HOH A3605 9.506 26.734 34.986 1.00 0.00 H +HETATM11502 O HOH A3606 13.383 28.164 53.208 1.00 0.00 O +HETATM11503 H1 HOH A3606 13.759 28.871 52.683 1.00 0.00 H +HETATM11504 H2 HOH A3606 13.617 28.384 54.109 1.00 0.00 H +HETATM11505 O HOH A3607 12.625 25.599 53.417 1.00 0.00 O +HETATM11506 H1 HOH A3607 13.477 25.249 53.679 1.00 0.00 H +HETATM11507 H2 HOH A3607 12.816 26.482 53.102 1.00 0.00 H +HETATM11508 O HOH A3608 4.420 21.935 50.317 1.00 0.00 O +HETATM11509 H1 HOH A3608 4.962 21.505 49.655 1.00 0.00 H +HETATM11510 H2 HOH A3608 3.976 22.638 49.843 1.00 0.00 H +HETATM11511 O HOH A3609 6.033 20.917 48.350 1.00 0.00 O +HETATM11512 H1 HOH A3609 5.997 20.723 47.414 1.00 0.00 H +HETATM11513 H2 HOH A3609 6.222 20.074 48.763 1.00 0.00 H +HETATM11514 O HOH A3610 4.676 27.906 48.607 1.00 0.00 O +HETATM11515 H1 HOH A3610 5.026 27.194 48.071 1.00 0.00 H +HETATM11516 H2 HOH A3610 4.534 28.623 47.989 1.00 0.00 H +HETATM11517 O HOH A3611 10.623 25.999 49.917 1.00 0.00 O +HETATM11518 H1 HOH A3611 10.175 25.911 50.758 1.00 0.00 H +HETATM11519 H2 HOH A3611 10.835 26.930 49.855 1.00 0.00 H +HETATM11520 O HOH A3612 10.940 28.717 49.886 1.00 0.00 O +HETATM11521 H1 HOH A3612 11.284 28.940 49.021 1.00 0.00 H +HETATM11522 H2 HOH A3612 11.318 29.373 50.471 1.00 0.00 H +HETATM11523 O HOH A3613 5.947 23.587 36.740 1.00 0.00 O +HETATM11524 H1 HOH A3613 5.784 23.312 37.643 1.00 0.00 H +HETATM11525 H2 HOH A3613 5.857 22.785 36.226 1.00 0.00 H +HETATM11526 O HOH A3614 4.703 33.680 49.903 1.00 0.00 O +HETATM11527 H1 HOH A3614 5.093 33.151 49.207 1.00 0.00 H +HETATM11528 H2 HOH A3614 3.959 34.113 49.486 1.00 0.00 H +HETATM11529 O HOH A3615 6.905 22.853 51.254 1.00 0.00 O +HETATM11530 H1 HOH A3615 7.169 22.484 52.097 1.00 0.00 H +HETATM11531 H2 HOH A3615 5.987 22.597 51.158 1.00 0.00 H +HETATM11532 O HOH A3616 11.674 22.089 51.906 1.00 0.00 O +HETATM11533 H1 HOH A3616 11.681 22.014 50.952 1.00 0.00 H +HETATM11534 H2 HOH A3616 12.486 21.666 52.186 1.00 0.00 H +HETATM11535 O HOH A3617 9.655 17.743 36.791 1.00 0.00 O +HETATM11536 H1 HOH A3617 9.782 17.049 37.437 1.00 0.00 H +HETATM11537 H2 HOH A3617 9.731 18.554 37.294 1.00 0.00 H +HETATM11538 O HOH A3618 7.191 35.024 50.209 1.00 0.00 O +HETATM11539 H1 HOH A3618 7.276 35.715 50.867 1.00 0.00 H +HETATM11540 H2 HOH A3618 6.285 34.726 50.291 1.00 0.00 H +HETATM11541 O HOH A3619 5.622 20.049 39.187 1.00 0.00 O +HETATM11542 H1 HOH A3619 5.677 19.921 38.240 1.00 0.00 H +HETATM11543 H2 HOH A3619 5.145 19.283 39.505 1.00 0.00 H +HETATM11544 O HOH A3620 9.182 34.313 39.125 1.00 0.00 O +HETATM11545 H1 HOH A3620 10.104 34.552 39.028 1.00 0.00 H +HETATM11546 H2 HOH A3620 9.122 33.433 38.753 1.00 0.00 H +HETATM11547 O HOH A3621 5.452 31.287 40.234 1.00 0.00 O +HETATM11548 H1 HOH A3621 6.387 31.163 40.073 1.00 0.00 H +HETATM11549 H2 HOH A3621 5.031 31.028 39.415 1.00 0.00 H +HETATM11550 O HOH A3622 15.957 33.839 48.511 1.00 0.00 O +HETATM11551 H1 HOH A3622 15.055 33.976 48.801 1.00 0.00 H +HETATM11552 H2 HOH A3622 15.878 33.289 47.732 1.00 0.00 H +HETATM11553 O HOH A3623 13.803 31.391 48.005 1.00 0.00 O +HETATM11554 H1 HOH A3623 13.541 32.197 48.451 1.00 0.00 H +HETATM11555 H2 HOH A3623 14.373 31.686 47.294 1.00 0.00 H +HETATM11556 O HOH A3624 13.867 20.825 52.997 1.00 0.00 O +HETATM11557 H1 HOH A3624 14.734 20.726 53.389 1.00 0.00 H +HETATM11558 H2 HOH A3624 13.719 20.002 52.531 1.00 0.00 H +HETATM11559 O HOH A3625 14.309 18.930 49.163 1.00 0.00 O +HETATM11560 H1 HOH A3625 15.111 19.384 49.420 1.00 0.00 H +HETATM11561 H2 HOH A3625 14.558 18.423 48.390 1.00 0.00 H +HETATM11562 O HOH A3626 15.236 34.647 41.660 1.00 0.00 O +HETATM11563 H1 HOH A3626 14.916 34.435 40.783 1.00 0.00 H +HETATM11564 H2 HOH A3626 15.870 33.958 41.857 1.00 0.00 H +HETATM11565 O HOH A3627 5.630 32.578 47.518 1.00 0.00 O +HETATM11566 H1 HOH A3627 5.509 33.418 47.076 1.00 0.00 H +HETATM11567 H2 HOH A3627 6.553 32.365 47.382 1.00 0.00 H +HETATM11568 O HOH A3628 7.187 19.278 52.147 1.00 0.00 O +HETATM11569 H1 HOH A3628 7.335 20.093 52.626 1.00 0.00 H +HETATM11570 H2 HOH A3628 8.063 18.986 51.894 1.00 0.00 H +HETATM11571 O HOH A3629 9.670 18.485 51.311 1.00 0.00 O +HETATM11572 H1 HOH A3629 10.292 18.892 50.709 1.00 0.00 H +HETATM11573 H2 HOH A3629 10.190 18.270 52.085 1.00 0.00 H +HETATM11574 O HOH A3630 17.050 35.662 46.756 1.00 0.00 O +HETATM11575 H1 HOH A3630 16.194 35.897 46.398 1.00 0.00 H +HETATM11576 H2 HOH A3630 16.856 35.021 47.440 1.00 0.00 H +HETATM11577 O HOH A3631 10.871 16.793 48.406 1.00 0.00 O +HETATM11578 H1 HOH A3631 10.783 16.783 47.453 1.00 0.00 H +HETATM11579 H2 HOH A3631 9.979 16.672 48.731 1.00 0.00 H +HETATM11580 O HOH A3632 11.592 19.236 49.386 1.00 0.00 O +HETATM11581 H1 HOH A3632 11.314 18.420 48.969 1.00 0.00 H +HETATM11582 H2 HOH A3632 12.545 19.237 49.299 1.00 0.00 H +HETATM11583 O HOH A3633 14.386 35.918 46.028 1.00 0.00 O +HETATM11584 H1 HOH A3633 14.050 36.553 45.396 1.00 0.00 H +HETATM11585 H2 HOH A3633 14.266 35.069 45.603 1.00 0.00 H +HETATM11586 O HOH A3634 5.606 35.059 46.296 1.00 0.00 O +HETATM11587 H1 HOH A3634 5.088 35.432 45.583 1.00 0.00 H +HETATM11588 H2 HOH A3634 6.463 34.887 45.905 1.00 0.00 H +HETATM11589 O HOH A3635 8.084 34.485 45.352 1.00 0.00 O +HETATM11590 H1 HOH A3635 8.500 34.274 44.516 1.00 0.00 H +HETATM11591 H2 HOH A3635 8.190 33.692 45.879 1.00 0.00 H +HETATM11592 O HOH A3636 8.567 19.817 46.934 1.00 0.00 O +HETATM11593 H1 HOH A3636 7.799 20.110 46.443 1.00 0.00 H +HETATM11594 H2 HOH A3636 8.441 18.874 47.035 1.00 0.00 H +HETATM11595 O HOH A3637 12.244 20.586 44.452 1.00 0.00 O +HETATM11596 H1 HOH A3637 12.783 21.347 44.234 1.00 0.00 H +HETATM11597 H2 HOH A3637 11.667 20.893 45.151 1.00 0.00 H +HETATM11598 O HOH A3638 8.635 21.906 41.863 1.00 0.00 O +HETATM11599 H1 HOH A3638 8.524 21.062 41.425 1.00 0.00 H +HETATM11600 H2 HOH A3638 9.580 21.983 41.997 1.00 0.00 H +HETATM11601 O HOH A3639 10.809 19.167 42.540 1.00 0.00 O +HETATM11602 H1 HOH A3639 10.955 19.650 41.727 1.00 0.00 H +HETATM11603 H2 HOH A3639 11.289 19.663 43.203 1.00 0.00 H +HETATM11604 O HOH A3640 4.094 19.868 42.186 1.00 0.00 O +HETATM11605 H1 HOH A3640 4.155 20.777 41.893 1.00 0.00 H +HETATM11606 H2 HOH A3640 4.106 19.355 41.378 1.00 0.00 H +HETATM11607 O HOH A3641 6.236 35.828 53.889 1.00 0.00 O +HETATM11608 H1 HOH A3641 6.624 36.110 54.718 1.00 0.00 H +HETATM11609 H2 HOH A3641 6.827 36.170 53.219 1.00 0.00 H +HETATM11610 O HOH A3642 14.942 33.573 39.057 1.00 0.00 O +HETATM11611 H1 HOH A3642 15.373 32.774 39.360 1.00 0.00 H +HETATM11612 H2 HOH A3642 14.290 33.270 38.425 1.00 0.00 H +HETATM11613 O HOH A3643 3.956 20.976 52.842 1.00 0.00 O +HETATM11614 H1 HOH A3643 4.011 21.291 51.940 1.00 0.00 H +HETATM11615 H2 HOH A3643 3.952 20.022 52.763 1.00 0.00 H +HETATM11616 O HOH A3644 4.596 35.360 38.623 1.00 0.00 O +HETATM11617 H1 HOH A3644 4.897 34.938 37.819 1.00 0.00 H +HETATM11618 H2 HOH A3644 4.787 34.726 39.313 1.00 0.00 H +HETATM11619 O HOH A3645 11.366 17.918 53.332 1.00 0.00 O +HETATM11620 H1 HOH A3645 11.292 18.286 54.213 1.00 0.00 H +HETATM11621 H2 HOH A3645 12.198 18.255 53.000 1.00 0.00 H +HETATM11622 O HOH A3646 15.310 34.448 52.116 1.00 0.00 O +HETATM11623 H1 HOH A3646 16.145 34.034 51.895 1.00 0.00 H +HETATM11624 H2 HOH A3646 15.367 34.614 53.057 1.00 0.00 H +HETATM11625 O HOH A3647 10.626 26.481 22.777 1.00 0.00 O +HETATM11626 H1 HOH A3647 10.559 26.982 21.964 1.00 0.00 H +HETATM11627 H2 HOH A3647 10.730 25.574 22.491 1.00 0.00 H +HETATM11628 O HOH A3648 9.370 27.864 24.647 1.00 0.00 O +HETATM11629 H1 HOH A3648 9.147 27.247 25.344 1.00 0.00 H +HETATM11630 H2 HOH A3648 9.802 27.328 23.982 1.00 0.00 H +HETATM11631 O HOH A3649 13.472 31.092 24.214 1.00 0.00 O +HETATM11632 H1 HOH A3649 12.674 30.607 24.005 1.00 0.00 H +HETATM11633 H2 HOH A3649 13.767 30.720 25.045 1.00 0.00 H +HETATM11634 O HOH A3650 8.723 34.254 24.787 1.00 0.00 O +HETATM11635 H1 HOH A3650 8.086 34.685 24.217 1.00 0.00 H +HETATM11636 H2 HOH A3650 9.525 34.766 24.681 1.00 0.00 H +HETATM11637 O HOH A3651 9.144 29.500 26.914 1.00 0.00 O +HETATM11638 H1 HOH A3651 9.370 29.082 26.082 1.00 0.00 H +HETATM11639 H2 HOH A3651 9.928 29.994 27.154 1.00 0.00 H +HETATM11640 O HOH A3652 8.865 23.224 25.846 1.00 0.00 O +HETATM11641 H1 HOH A3652 9.122 22.535 26.458 1.00 0.00 H +HETATM11642 H2 HOH A3652 9.361 23.035 25.050 1.00 0.00 H +HETATM11643 O HOH A3653 13.078 21.770 21.908 1.00 0.00 O +HETATM11644 H1 HOH A3653 13.158 21.951 22.844 1.00 0.00 H +HETATM11645 H2 HOH A3653 13.349 22.583 21.482 1.00 0.00 H +HETATM11646 O HOH A3654 5.116 26.186 24.425 1.00 0.00 O +HETATM11647 H1 HOH A3654 4.278 25.814 24.701 1.00 0.00 H +HETATM11648 H2 HOH A3654 5.614 26.284 25.237 1.00 0.00 H +HETATM11649 O HOH A3655 10.211 30.499 21.151 1.00 0.00 O +HETATM11650 H1 HOH A3655 10.520 31.018 20.408 1.00 0.00 H +HETATM11651 H2 HOH A3655 9.706 31.116 21.680 1.00 0.00 H +HETATM11652 O HOH A3656 6.656 29.029 27.894 1.00 0.00 O +HETATM11653 H1 HOH A3656 6.423 29.906 28.199 1.00 0.00 H +HETATM11654 H2 HOH A3656 7.545 29.123 27.551 1.00 0.00 H +HETATM11655 O HOH A3657 12.733 22.086 24.625 1.00 0.00 O +HETATM11656 H1 HOH A3657 12.665 22.129 25.579 1.00 0.00 H +HETATM11657 H2 HOH A3657 11.878 22.380 24.311 1.00 0.00 H +HETATM11658 O HOH A3658 8.409 19.474 23.391 1.00 0.00 O +HETATM11659 H1 HOH A3658 9.137 19.799 22.861 1.00 0.00 H +HETATM11660 H2 HOH A3658 8.126 18.675 22.945 1.00 0.00 H +HETATM11661 O HOH A3659 14.744 30.361 21.882 1.00 0.00 O +HETATM11662 H1 HOH A3659 14.729 29.404 21.895 1.00 0.00 H +HETATM11663 H2 HOH A3659 14.274 30.619 22.676 1.00 0.00 H +HETATM11664 O HOH A3660 14.039 30.120 26.669 1.00 0.00 O +HETATM11665 H1 HOH A3660 14.372 29.478 27.296 1.00 0.00 H +HETATM11666 H2 HOH A3660 14.210 30.967 27.080 1.00 0.00 H +HETATM11667 O HOH A3661 10.239 27.893 20.503 1.00 0.00 O +HETATM11668 H1 HOH A3661 9.409 27.822 20.030 1.00 0.00 H +HETATM11669 H2 HOH A3661 10.296 28.815 20.750 1.00 0.00 H +HETATM11670 O HOH A3662 8.976 23.315 18.367 1.00 0.00 O +HETATM11671 H1 HOH A3662 8.719 23.906 19.074 1.00 0.00 H +HETATM11672 H2 HOH A3662 9.605 23.819 17.850 1.00 0.00 H +HETATM11673 O HOH A3663 10.898 26.018 28.491 1.00 0.00 O +HETATM11674 H1 HOH A3663 11.446 26.769 28.719 1.00 0.00 H +HETATM11675 H2 HOH A3663 11.258 25.294 29.004 1.00 0.00 H +HETATM11676 O HOH A3664 5.107 28.649 23.069 1.00 0.00 O +HETATM11677 H1 HOH A3664 6.010 28.946 23.183 1.00 0.00 H +HETATM11678 H2 HOH A3664 5.073 27.808 23.525 1.00 0.00 H +HETATM11679 O HOH A3665 7.705 29.624 23.195 1.00 0.00 O +HETATM11680 H1 HOH A3665 8.208 28.994 23.710 1.00 0.00 H +HETATM11681 H2 HOH A3665 8.162 30.455 23.320 1.00 0.00 H +HETATM11682 O HOH A3666 5.820 24.029 28.150 1.00 0.00 O +HETATM11683 H1 HOH A3666 5.936 24.843 27.661 1.00 0.00 H +HETATM11684 H2 HOH A3666 5.693 24.310 29.056 1.00 0.00 H +HETATM11685 O HOH A3667 5.376 30.131 34.540 1.00 0.00 O +HETATM11686 H1 HOH A3667 6.280 30.079 34.851 1.00 0.00 H +HETATM11687 H2 HOH A3667 4.920 29.433 35.009 1.00 0.00 H +HETATM11688 O HOH A3668 12.256 26.984 18.933 1.00 0.00 O +HETATM11689 H1 HOH A3668 11.634 27.245 19.612 1.00 0.00 H +HETATM11690 H2 HOH A3668 12.468 26.074 19.139 1.00 0.00 H +HETATM11691 O HOH A3669 9.162 31.995 23.265 1.00 0.00 O +HETATM11692 H1 HOH A3669 10.100 32.185 23.299 1.00 0.00 H +HETATM11693 H2 HOH A3669 8.764 32.655 23.832 1.00 0.00 H +HETATM11694 O HOH A3670 5.438 32.805 34.021 1.00 0.00 O +HETATM11695 H1 HOH A3670 5.327 32.923 33.077 1.00 0.00 H +HETATM11696 H2 HOH A3670 5.226 31.884 34.173 1.00 0.00 H +HETATM11697 O HOH A3671 10.159 34.427 30.500 1.00 0.00 O +HETATM11698 H1 HOH A3671 10.864 34.433 31.148 1.00 0.00 H +HETATM11699 H2 HOH A3671 9.361 34.311 31.015 1.00 0.00 H +HETATM11700 O HOH A3672 10.831 34.075 20.795 1.00 0.00 O +HETATM11701 H1 HOH A3672 11.199 33.737 21.611 1.00 0.00 H +HETATM11702 H2 HOH A3672 10.986 33.380 20.156 1.00 0.00 H +HETATM11703 O HOH A3673 4.264 33.761 22.759 1.00 0.00 O +HETATM11704 H1 HOH A3673 4.128 32.823 22.623 1.00 0.00 H +HETATM11705 H2 HOH A3673 3.748 33.967 23.539 1.00 0.00 H +HETATM11706 O HOH A3674 11.104 31.961 18.994 1.00 0.00 O +HETATM11707 H1 HOH A3674 10.677 31.704 18.177 1.00 0.00 H +HETATM11708 H2 HOH A3674 12.038 31.846 18.823 1.00 0.00 H +HETATM11709 O HOH A3675 11.700 33.142 23.252 1.00 0.00 O +HETATM11710 H1 HOH A3675 12.411 32.631 23.638 1.00 0.00 H +HETATM11711 H2 HOH A3675 11.652 33.932 23.790 1.00 0.00 H +HETATM11712 O HOH A3676 5.031 17.769 24.706 1.00 0.00 O +HETATM11713 H1 HOH A3676 5.273 17.014 24.170 1.00 0.00 H +HETATM11714 H2 HOH A3676 5.867 18.170 24.946 1.00 0.00 H +HETATM11715 O HOH A3677 8.894 23.808 30.555 1.00 0.00 O +HETATM11716 H1 HOH A3677 8.402 24.625 30.478 1.00 0.00 H +HETATM11717 H2 HOH A3677 8.329 23.149 30.154 1.00 0.00 H +HETATM11718 O HOH A3678 11.415 25.258 33.066 1.00 0.00 O +HETATM11719 H1 HOH A3678 11.424 24.324 33.274 1.00 0.00 H +HETATM11720 H2 HOH A3678 12.082 25.638 33.639 1.00 0.00 H +HETATM11721 O HOH A3679 6.740 19.696 20.286 1.00 0.00 O +HETATM11722 H1 HOH A3679 6.260 19.571 21.104 1.00 0.00 H +HETATM11723 H2 HOH A3679 7.113 18.835 20.093 1.00 0.00 H +HETATM11724 O HOH A3680 6.976 19.620 25.648 1.00 0.00 O +HETATM11725 H1 HOH A3680 6.694 20.524 25.786 1.00 0.00 H +HETATM11726 H2 HOH A3680 7.509 19.654 24.853 1.00 0.00 H +HETATM11727 O HOH A3681 10.532 24.113 21.421 1.00 0.00 O +HETATM11728 H1 HOH A3681 9.683 24.364 21.058 1.00 0.00 H +HETATM11729 H2 HOH A3681 11.118 24.088 20.664 1.00 0.00 H +HETATM11730 O HOH A3682 6.991 24.743 33.300 1.00 0.00 O +HETATM11731 H1 HOH A3682 7.402 23.879 33.326 1.00 0.00 H +HETATM11732 H2 HOH A3682 7.682 25.345 33.578 1.00 0.00 H +HETATM11733 O HOH A3683 10.252 22.589 23.619 1.00 0.00 O +HETATM11734 H1 HOH A3683 10.325 23.226 22.908 1.00 0.00 H +HETATM11735 H2 HOH A3683 10.175 21.744 23.176 1.00 0.00 H +HETATM11736 O HOH A3684 9.474 20.885 35.591 1.00 0.00 O +HETATM11737 H1 HOH A3684 9.282 20.488 36.441 1.00 0.00 H +HETATM11738 H2 HOH A3684 10.199 21.486 35.765 1.00 0.00 H +HETATM11739 O HOH A3685 9.019 25.885 26.513 1.00 0.00 O +HETATM11740 H1 HOH A3685 9.730 25.935 27.153 1.00 0.00 H +HETATM11741 H2 HOH A3685 8.994 24.963 26.256 1.00 0.00 H +HETATM11742 O HOH A3686 6.280 22.310 25.866 1.00 0.00 O +HETATM11743 H1 HOH A3686 7.146 22.704 25.760 1.00 0.00 H +HETATM11744 H2 HOH A3686 5.881 22.799 26.586 1.00 0.00 H +HETATM11745 O HOH A3687 8.071 24.848 20.471 1.00 0.00 O +HETATM11746 H1 HOH A3687 7.506 24.670 21.223 1.00 0.00 H +HETATM11747 H2 HOH A3687 7.529 25.376 19.885 1.00 0.00 H +HETATM11748 O HOH A3688 11.916 21.970 27.177 1.00 0.00 O +HETATM11749 H1 HOH A3688 10.996 21.710 27.229 1.00 0.00 H +HETATM11750 H2 HOH A3688 12.241 21.878 28.073 1.00 0.00 H +HETATM11751 O HOH A3689 6.262 26.068 18.813 1.00 0.00 O +HETATM11752 H1 HOH A3689 5.604 25.467 19.162 1.00 0.00 H +HETATM11753 H2 HOH A3689 6.015 26.187 17.895 1.00 0.00 H +HETATM11754 O HOH A3690 14.449 18.156 37.200 1.00 0.00 O +HETATM11755 H1 HOH A3690 15.174 17.796 36.690 1.00 0.00 H +HETATM11756 H2 HOH A3690 14.821 18.922 37.638 1.00 0.00 H +HETATM11757 O HOH A3691 6.378 26.441 26.846 1.00 0.00 O +HETATM11758 H1 HOH A3691 7.314 26.269 26.745 1.00 0.00 H +HETATM11759 H2 HOH A3691 6.335 27.317 27.229 1.00 0.00 H +HETATM11760 O HOH A3692 5.842 24.948 30.745 1.00 0.00 O +HETATM11761 H1 HOH A3692 5.757 25.896 30.638 1.00 0.00 H +HETATM11762 H2 HOH A3692 6.148 24.836 31.645 1.00 0.00 H +HETATM11763 O HOH A3693 9.214 20.856 19.614 1.00 0.00 O +HETATM11764 H1 HOH A3693 8.315 20.585 19.798 1.00 0.00 H +HETATM11765 H2 HOH A3693 9.124 21.701 19.174 1.00 0.00 H +HETATM11766 O HOH A3694 9.270 29.264 33.118 1.00 0.00 O +HETATM11767 H1 HOH A3694 9.708 28.623 32.559 1.00 0.00 H +HETATM11768 H2 HOH A3694 8.445 29.449 32.670 1.00 0.00 H +HETATM11769 O HOH A3695 12.100 24.130 19.217 1.00 0.00 O +HETATM11770 H1 HOH A3695 11.675 24.370 18.393 1.00 0.00 H +HETATM11771 H2 HOH A3695 12.514 23.286 19.036 1.00 0.00 H +HETATM11772 O HOH A3696 7.997 28.111 18.923 1.00 0.00 O +HETATM11773 H1 HOH A3696 7.377 27.383 18.913 1.00 0.00 H +HETATM11774 H2 HOH A3696 7.597 28.759 19.503 1.00 0.00 H +HETATM11775 O HOH A3697 5.064 25.677 35.160 1.00 0.00 O +HETATM11776 H1 HOH A3697 5.233 24.973 35.787 1.00 0.00 H +HETATM11777 H2 HOH A3697 5.594 25.450 34.396 1.00 0.00 H +HETATM11778 O HOH A3698 11.437 30.315 34.336 1.00 0.00 O +HETATM11779 H1 HOH A3698 12.110 29.962 33.754 1.00 0.00 H +HETATM11780 H2 HOH A3698 10.614 29.980 33.982 1.00 0.00 H +HETATM11781 O HOH A3699 17.316 31.099 21.804 1.00 0.00 O +HETATM11782 H1 HOH A3699 16.396 30.838 21.784 1.00 0.00 H +HETATM11783 H2 HOH A3699 17.317 31.941 22.258 1.00 0.00 H +HETATM11784 O HOH A3700 11.278 29.712 23.638 1.00 0.00 O +HETATM11785 H1 HOH A3700 10.956 29.845 22.747 1.00 0.00 H +HETATM11786 H2 HOH A3700 10.730 29.011 23.990 1.00 0.00 H +HETATM11787 O HOH A3701 6.829 29.876 20.527 1.00 0.00 O +HETATM11788 H1 HOH A3701 7.134 29.857 21.434 1.00 0.00 H +HETATM11789 H2 HOH A3701 6.543 30.778 20.388 1.00 0.00 H +HETATM11790 O HOH A3702 4.219 28.861 20.384 1.00 0.00 O +HETATM11791 H1 HOH A3702 5.102 29.155 20.160 1.00 0.00 H +HETATM11792 H2 HOH A3702 4.307 28.489 21.262 1.00 0.00 H +HETATM11793 O HOH A3703 9.334 32.384 28.777 1.00 0.00 O +HETATM11794 H1 HOH A3703 9.763 32.966 29.404 1.00 0.00 H +HETATM11795 H2 HOH A3703 10.025 31.783 28.497 1.00 0.00 H +HETATM11796 O HOH A3704 11.517 30.862 27.727 1.00 0.00 O +HETATM11797 H1 HOH A3704 12.092 30.325 27.182 1.00 0.00 H +HETATM11798 H2 HOH A3704 12.039 31.638 27.931 1.00 0.00 H +HETATM11799 O HOH A3705 14.339 28.813 19.108 1.00 0.00 O +HETATM11800 H1 HOH A3705 14.586 28.558 19.997 1.00 0.00 H +HETATM11801 H2 HOH A3705 13.629 28.215 18.876 1.00 0.00 H +HETATM11802 O HOH A3706 12.915 32.597 34.445 1.00 0.00 O +HETATM11803 H1 HOH A3706 13.659 32.485 33.853 1.00 0.00 H +HETATM11804 H2 HOH A3706 12.438 31.769 34.388 1.00 0.00 H +HETATM11805 O HOH A3707 15.152 27.627 21.529 1.00 0.00 O +HETATM11806 H1 HOH A3707 15.773 27.352 22.204 1.00 0.00 H +HETATM11807 H2 HOH A3707 15.176 26.923 20.880 1.00 0.00 H +HETATM11808 O HOH A3708 8.152 32.348 34.244 1.00 0.00 O +HETATM11809 H1 HOH A3708 7.226 32.587 34.274 1.00 0.00 H +HETATM11810 H2 HOH A3708 8.184 31.468 34.619 1.00 0.00 H +HETATM11811 O HOH A3709 5.446 32.255 20.074 1.00 0.00 O +HETATM11812 H1 HOH A3709 4.837 32.725 19.504 1.00 0.00 H +HETATM11813 H2 HOH A3709 4.916 31.995 20.828 1.00 0.00 H +HETATM11814 O HOH A3710 11.556 24.147 30.474 1.00 0.00 O +HETATM11815 H1 HOH A3710 11.746 24.565 31.313 1.00 0.00 H +HETATM11816 H2 HOH A3710 10.617 23.967 30.503 1.00 0.00 H +HETATM11817 O HOH A3711 13.998 19.304 21.071 1.00 0.00 O +HETATM11818 H1 HOH A3711 13.712 20.207 21.204 1.00 0.00 H +HETATM11819 H2 HOH A3711 14.531 19.105 21.841 1.00 0.00 H +HETATM11820 O HOH A3712 7.233 33.725 18.599 1.00 0.00 O +HETATM11821 H1 HOH A3712 7.199 33.330 17.728 1.00 0.00 H +HETATM11822 H2 HOH A3712 6.695 33.150 19.144 1.00 0.00 H +HETATM11823 O HOH A3713 6.048 24.525 22.319 1.00 0.00 O +HETATM11824 H1 HOH A3713 5.798 25.116 23.030 1.00 0.00 H +HETATM11825 H2 HOH A3713 5.857 23.650 22.657 1.00 0.00 H +HETATM11826 O HOH A3714 8.642 26.629 30.043 1.00 0.00 O +HETATM11827 H1 HOH A3714 9.240 26.981 30.703 1.00 0.00 H +HETATM11828 H2 HOH A3714 9.204 26.424 29.296 1.00 0.00 H +HETATM11829 O HOH A3715 10.635 20.421 21.927 1.00 0.00 O +HETATM11830 H1 HOH A3715 10.187 20.528 21.088 1.00 0.00 H +HETATM11831 H2 HOH A3715 11.498 20.813 21.789 1.00 0.00 H +HETATM11832 O HOH A3716 6.725 35.017 23.087 1.00 0.00 O +HETATM11833 H1 HOH A3716 7.219 34.949 22.271 1.00 0.00 H +HETATM11834 H2 HOH A3716 5.923 34.521 22.923 1.00 0.00 H +HETATM11835 O HOH A3717 4.757 24.067 19.915 1.00 0.00 O +HETATM11836 H1 HOH A3717 4.939 23.139 19.763 1.00 0.00 H +HETATM11837 H2 HOH A3717 5.074 24.230 20.803 1.00 0.00 H +HETATM11838 O HOH A3718 0.109 27.049 18.328 1.00 0.00 O +HETATM11839 H1 HOH A3718 0.697 27.797 18.434 1.00 0.00 H +HETATM11840 H2 HOH A3718 0.534 26.503 17.667 1.00 0.00 H +HETATM11841 O HOH A3719 4.041 33.908 18.342 1.00 0.00 O +HETATM11842 H1 HOH A3719 4.501 34.636 17.925 1.00 0.00 H +HETATM11843 H2 HOH A3719 3.747 33.362 17.614 1.00 0.00 H +HETATM11844 O HOH A3720 11.931 30.317 37.020 1.00 0.00 O +HETATM11845 H1 HOH A3720 11.678 30.270 36.098 1.00 0.00 H +HETATM11846 H2 HOH A3720 12.361 29.479 37.193 1.00 0.00 H +HETATM11847 O HOH A3721 11.828 34.485 32.616 1.00 0.00 O +HETATM11848 H1 HOH A3721 12.409 33.767 32.867 1.00 0.00 H +HETATM11849 H2 HOH A3721 11.873 35.097 33.351 1.00 0.00 H +HETATM11850 O HOH A3722 13.757 31.462 18.557 1.00 0.00 O +HETATM11851 H1 HOH A3722 13.987 30.629 18.968 1.00 0.00 H +HETATM11852 H2 HOH A3722 14.599 31.883 18.383 1.00 0.00 H +HETATM11853 O HOH A3723 7.126 29.918 16.855 1.00 0.00 O +HETATM11854 H1 HOH A3723 6.364 29.609 16.364 1.00 0.00 H +HETATM11855 H2 HOH A3723 7.302 29.220 17.487 1.00 0.00 H +HETATM11856 O HOH A3724 6.753 29.648 32.105 1.00 0.00 O +HETATM11857 H1 HOH A3724 6.089 29.728 32.790 1.00 0.00 H +HETATM11858 H2 HOH A3724 6.412 28.974 31.518 1.00 0.00 H +HETATM11859 O HOH A3725 10.114 27.951 17.171 1.00 0.00 O +HETATM11860 H1 HOH A3725 9.492 27.958 17.899 1.00 0.00 H +HETATM11861 H2 HOH A3725 10.926 27.617 17.554 1.00 0.00 H +HETATM11862 O HOH A3726 14.736 32.230 32.410 1.00 0.00 O +HETATM11863 H1 HOH A3726 14.691 32.002 31.482 1.00 0.00 H +HETATM11864 H2 HOH A3726 15.643 32.502 32.547 1.00 0.00 H +HETATM11865 O HOH A3727 2.390 28.659 18.354 1.00 0.00 O +HETATM11866 H1 HOH A3727 2.983 28.778 19.096 1.00 0.00 H +HETATM11867 H2 HOH A3727 2.686 27.849 17.938 1.00 0.00 H +HETATM11868 O HOH A3728 8.396 26.734 15.368 1.00 0.00 O +HETATM11869 H1 HOH A3728 8.889 26.036 14.936 1.00 0.00 H +HETATM11870 H2 HOH A3728 9.011 27.104 16.002 1.00 0.00 H +HETATM11871 O HOH A3729 13.416 29.804 32.617 1.00 0.00 O +HETATM11872 H1 HOH A3729 13.843 30.657 32.535 1.00 0.00 H +HETATM11873 H2 HOH A3729 13.986 29.203 32.137 1.00 0.00 H +HETATM11874 O HOH A3730 5.773 21.665 34.645 1.00 0.00 O +HETATM11875 H1 HOH A3730 6.607 21.846 34.211 1.00 0.00 H +HETATM11876 H2 HOH A3730 5.110 21.963 34.022 1.00 0.00 H +HETATM11877 O HOH A3731 7.266 21.985 29.231 1.00 0.00 O +HETATM11878 H1 HOH A3731 6.631 21.416 29.667 1.00 0.00 H +HETATM11879 H2 HOH A3731 6.732 22.644 28.787 1.00 0.00 H +HETATM11880 O HOH A3732 6.179 27.664 30.247 1.00 0.00 O +HETATM11881 H1 HOH A3732 6.111 28.167 29.435 1.00 0.00 H +HETATM11882 H2 HOH A3732 7.061 27.292 30.225 1.00 0.00 H +HETATM11883 O HOH A3733 10.690 27.488 31.605 1.00 0.00 O +HETATM11884 H1 HOH A3733 11.052 26.758 32.106 1.00 0.00 H +HETATM11885 H2 HOH A3733 11.392 27.737 31.003 1.00 0.00 H +HETATM11886 O HOH A3734 12.325 28.211 29.434 1.00 0.00 O +HETATM11887 H1 HOH A3734 13.263 28.322 29.279 1.00 0.00 H +HETATM11888 H2 HOH A3734 11.951 29.076 29.269 1.00 0.00 H +HETATM11889 O HOH A3735 3.090 23.703 17.781 1.00 0.00 O +HETATM11890 H1 HOH A3735 3.603 23.879 18.570 1.00 0.00 H +HETATM11891 H2 HOH A3735 2.801 22.796 17.881 1.00 0.00 H +HETATM11892 O HOH A3736 5.601 32.850 31.254 1.00 0.00 O +HETATM11893 H1 HOH A3736 5.465 33.424 30.500 1.00 0.00 H +HETATM11894 H2 HOH A3736 5.821 32.000 30.872 1.00 0.00 H +HETATM11895 O HOH A3737 8.202 22.249 33.527 1.00 0.00 O +HETATM11896 H1 HOH A3737 8.800 22.110 32.792 1.00 0.00 H +HETATM11897 H2 HOH A3737 8.633 21.828 34.270 1.00 0.00 H +HETATM11898 O HOH A3738 11.973 22.688 33.811 1.00 0.00 O +HETATM11899 H1 HOH A3738 11.835 22.631 34.756 1.00 0.00 H +HETATM11900 H2 HOH A3738 12.878 22.988 33.718 1.00 0.00 H +HETATM11901 O HOH A3739 11.169 19.488 18.205 1.00 0.00 O +HETATM11902 H1 HOH A3739 11.106 18.613 18.589 1.00 0.00 H +HETATM11903 H2 HOH A3739 10.476 19.989 18.633 1.00 0.00 H +HETATM11904 O HOH A3740 7.958 34.017 32.011 1.00 0.00 O +HETATM11905 H1 HOH A3740 8.232 33.514 32.778 1.00 0.00 H +HETATM11906 H2 HOH A3740 7.124 33.624 31.753 1.00 0.00 H +HETATM11907 O HOH A3741 5.119 21.523 19.040 1.00 0.00 O +HETATM11908 H1 HOH A3741 4.639 21.081 18.339 1.00 0.00 H +HETATM11909 H2 HOH A3741 5.589 20.819 19.488 1.00 0.00 H +HETATM11910 O HOH A3742 8.232 34.926 20.791 1.00 0.00 O +HETATM11911 H1 HOH A3742 9.151 34.675 20.884 1.00 0.00 H +HETATM11912 H2 HOH A3742 7.952 34.512 19.975 1.00 0.00 H +HETATM11913 O HOH A3743 3.972 31.096 22.182 1.00 0.00 O +HETATM11914 H1 HOH A3743 4.359 30.417 22.735 1.00 0.00 H +HETATM11915 H2 HOH A3743 3.476 30.612 21.521 1.00 0.00 H +HETATM11916 O HOH A3744 16.650 29.106 17.683 1.00 0.00 O +HETATM11917 H1 HOH A3744 15.831 29.064 18.177 1.00 0.00 H +HETATM11918 H2 HOH A3744 17.302 29.390 18.323 1.00 0.00 H +HETATM11919 O HOH A3745 12.875 21.714 18.254 1.00 0.00 O +HETATM11920 H1 HOH A3745 13.280 21.673 17.387 1.00 0.00 H +HETATM11921 H2 HOH A3745 12.403 20.885 18.337 1.00 0.00 H +HETATM11922 O HOH A3746 14.493 20.666 30.800 1.00 0.00 O +HETATM11923 H1 HOH A3746 15.075 21.234 31.305 1.00 0.00 H +HETATM11924 H2 HOH A3746 14.577 19.807 31.213 1.00 0.00 H +HETATM11925 O HOH A3747 15.310 33.324 25.874 1.00 0.00 O +HETATM11926 H1 HOH A3747 15.252 32.768 25.096 1.00 0.00 H +HETATM11927 H2 HOH A3747 16.200 33.677 25.850 1.00 0.00 H +HETATM11928 O HOH A3748 6.621 31.623 28.814 1.00 0.00 O +HETATM11929 H1 HOH A3748 6.267 32.501 28.674 1.00 0.00 H +HETATM11930 H2 HOH A3748 7.570 31.748 28.835 1.00 0.00 H +HETATM11931 O HOH A3749 9.549 19.146 33.328 1.00 0.00 O +HETATM11932 H1 HOH A3749 9.574 19.503 34.216 1.00 0.00 H +HETATM11933 H2 HOH A3749 9.802 19.880 32.768 1.00 0.00 H +HETATM11934 O HOH A3750 10.424 21.330 32.047 1.00 0.00 O +HETATM11935 H1 HOH A3750 10.891 21.314 31.212 1.00 0.00 H +HETATM11936 H2 HOH A3750 11.017 21.784 32.645 1.00 0.00 H +HETATM11937 O HOH A3751 11.785 18.986 28.775 1.00 0.00 O +HETATM11938 H1 HOH A3751 10.865 18.953 28.511 1.00 0.00 H +HETATM11939 H2 HOH A3751 11.879 19.832 29.212 1.00 0.00 H +HETATM11940 O HOH A3752 12.168 21.541 29.881 1.00 0.00 O +HETATM11941 H1 HOH A3752 12.121 22.477 30.072 1.00 0.00 H +HETATM11942 H2 HOH A3752 13.026 21.272 30.207 1.00 0.00 H +HETATM11943 O HOH A3753 5.877 34.392 28.926 1.00 0.00 O +HETATM11944 H1 HOH A3753 5.714 35.313 29.133 1.00 0.00 H +HETATM11945 H2 HOH A3753 6.656 34.406 28.370 1.00 0.00 H +HETATM11946 O HOH A3754 8.077 34.350 27.393 1.00 0.00 O +HETATM11947 H1 HOH A3754 8.260 34.289 26.456 1.00 0.00 H +HETATM11948 H2 HOH A3754 8.575 33.630 27.781 1.00 0.00 H +HETATM11949 O HOH A3755 9.320 21.188 27.617 1.00 0.00 O +HETATM11950 H1 HOH A3755 8.685 21.502 28.260 1.00 0.00 H +HETATM11951 H2 HOH A3755 9.259 20.234 27.666 1.00 0.00 H +HETATM11952 O HOH A3756 13.425 19.401 24.983 1.00 0.00 O +HETATM11953 H1 HOH A3756 14.159 19.215 24.397 1.00 0.00 H +HETATM11954 H2 HOH A3756 13.288 20.345 24.902 1.00 0.00 H +HETATM11955 O HOH A3757 15.428 18.697 23.326 1.00 0.00 O +HETATM11956 H1 HOH A3757 15.647 17.799 23.574 1.00 0.00 H +HETATM11957 H2 HOH A3757 16.272 19.144 23.272 1.00 0.00 H +HETATM11958 O HOH A3758 5.405 22.038 23.168 1.00 0.00 O +HETATM11959 H1 HOH A3758 5.200 21.145 22.891 1.00 0.00 H +HETATM11960 H2 HOH A3758 5.606 21.959 24.100 1.00 0.00 H +HETATM11961 O HOH A3759 11.338 18.278 23.578 1.00 0.00 O +HETATM11962 H1 HOH A3759 12.052 18.581 24.140 1.00 0.00 H +HETATM11963 H2 HOH A3759 11.138 19.029 23.020 1.00 0.00 H +HETATM11964 O HOH A3760 13.906 16.832 20.022 1.00 0.00 O +HETATM11965 H1 HOH A3760 13.981 17.769 20.202 1.00 0.00 H +HETATM11966 H2 HOH A3760 13.127 16.556 20.504 1.00 0.00 H +HETATM11967 O HOH A3761 4.845 19.277 22.376 1.00 0.00 O +HETATM11968 H1 HOH A3761 4.813 18.885 23.249 1.00 0.00 H +HETATM11969 H2 HOH A3761 4.351 18.671 21.824 1.00 0.00 H +HETATM11970 O HOH A3762 8.197 35.343 35.647 1.00 0.00 O +HETATM11971 H1 HOH A3762 8.974 34.788 35.585 1.00 0.00 H +HETATM11972 H2 HOH A3762 8.285 35.961 34.921 1.00 0.00 H +HETATM11973 O HOH A3763 17.119 33.478 23.106 1.00 0.00 O +HETATM11974 H1 HOH A3763 17.422 33.765 23.967 1.00 0.00 H +HETATM11975 H2 HOH A3763 17.245 34.240 22.541 1.00 0.00 H +HETATM11976 O HOH A3764 5.864 19.679 36.547 1.00 0.00 O +HETATM11977 H1 HOH A3764 5.814 20.313 35.831 1.00 0.00 H +HETATM11978 H2 HOH A3764 6.228 18.891 36.145 1.00 0.00 H +HETATM11979 O HOH A3765 4.347 35.561 20.625 1.00 0.00 O +HETATM11980 H1 HOH A3765 4.088 35.051 19.857 1.00 0.00 H +HETATM11981 H2 HOH A3765 4.249 34.955 21.359 1.00 0.00 H +HETATM11982 O HOH A3766 12.189 17.220 35.647 1.00 0.00 O +HETATM11983 H1 HOH A3766 11.350 17.477 36.030 1.00 0.00 H +HETATM11984 H2 HOH A3766 12.845 17.642 36.203 1.00 0.00 H +HETATM11985 O HOH A3767 9.950 25.943 5.738 1.00 0.00 O +HETATM11986 H1 HOH A3767 9.920 24.992 5.638 1.00 0.00 H +HETATM11987 H2 HOH A3767 9.273 26.268 5.144 1.00 0.00 H +HETATM11988 O HOH A3768 9.843 27.135 8.222 1.00 0.00 O +HETATM11989 H1 HOH A3768 9.088 26.743 8.662 1.00 0.00 H +HETATM11990 H2 HOH A3768 9.908 26.663 7.392 1.00 0.00 H +HETATM11991 O HOH A3769 12.153 32.781 7.823 1.00 0.00 O +HETATM11992 H1 HOH A3769 12.251 31.838 7.690 1.00 0.00 H +HETATM11993 H2 HOH A3769 12.920 33.031 8.339 1.00 0.00 H +HETATM11994 O HOH A3770 7.615 33.687 7.813 1.00 0.00 O +HETATM11995 H1 HOH A3770 7.757 32.888 7.305 1.00 0.00 H +HETATM11996 H2 HOH A3770 8.180 34.338 7.398 1.00 0.00 H +HETATM11997 O HOH A3771 8.935 29.690 7.804 1.00 0.00 O +HETATM11998 H1 HOH A3771 9.226 28.778 7.807 1.00 0.00 H +HETATM11999 H2 HOH A3771 9.393 30.090 8.543 1.00 0.00 H +HETATM12000 O HOH A3772 8.996 23.306 7.801 1.00 0.00 O +HETATM12001 H1 HOH A3772 9.492 22.562 8.145 1.00 0.00 H +HETATM12002 H2 HOH A3772 9.216 23.330 6.870 1.00 0.00 H +HETATM12003 O HOH A3773 13.006 21.328 5.238 1.00 0.00 O +HETATM12004 H1 HOH A3773 13.664 20.654 5.409 1.00 0.00 H +HETATM12005 H2 HOH A3773 12.846 21.729 6.092 1.00 0.00 H +HETATM12006 O HOH A3774 6.738 24.977 6.819 1.00 0.00 O +HETATM12007 H1 HOH A3774 6.461 24.068 6.699 1.00 0.00 H +HETATM12008 H2 HOH A3774 7.413 24.934 7.496 1.00 0.00 H +HETATM12009 O HOH A3775 16.591 21.902 11.957 1.00 0.00 O +HETATM12010 H1 HOH A3775 16.112 22.601 11.512 1.00 0.00 H +HETATM12011 H2 HOH A3775 16.416 22.047 12.887 1.00 0.00 H +HETATM12012 O HOH A3776 8.992 29.437 3.495 1.00 0.00 O +HETATM12013 H1 HOH A3776 9.176 30.017 2.756 1.00 0.00 H +HETATM12014 H2 HOH A3776 8.179 29.776 3.869 1.00 0.00 H +HETATM12015 O HOH A3777 5.054 29.578 10.354 1.00 0.00 O +HETATM12016 H1 HOH A3777 5.490 29.700 9.511 1.00 0.00 H +HETATM12017 H2 HOH A3777 4.850 30.466 10.648 1.00 0.00 H +HETATM12018 O HOH A3778 12.654 22.401 7.710 1.00 0.00 O +HETATM12019 H1 HOH A3778 11.861 22.032 8.100 1.00 0.00 H +HETATM12020 H2 HOH A3778 12.525 23.348 7.756 1.00 0.00 H +HETATM12021 O HOH A3779 12.447 31.919 10.863 1.00 0.00 O +HETATM12022 H1 HOH A3779 12.224 32.170 11.759 1.00 0.00 H +HETATM12023 H2 HOH A3779 12.985 32.640 10.538 1.00 0.00 H +HETATM12024 O HOH A3780 15.338 22.177 8.352 1.00 0.00 O +HETATM12025 H1 HOH A3780 14.421 22.227 8.080 1.00 0.00 H +HETATM12026 H2 HOH A3780 15.638 23.086 8.348 1.00 0.00 H +HETATM12027 O HOH A3781 4.569 18.097 6.678 1.00 0.00 O +HETATM12028 H1 HOH A3781 5.268 18.219 6.035 1.00 0.00 H +HETATM12029 H2 HOH A3781 4.305 18.985 6.916 1.00 0.00 H +HETATM12030 O HOH A3782 10.675 34.631 9.202 1.00 0.00 O +HETATM12031 H1 HOH A3782 11.136 33.920 8.757 1.00 0.00 H +HETATM12032 H2 HOH A3782 10.120 35.017 8.525 1.00 0.00 H +HETATM12033 O HOH A3783 12.590 31.814 4.159 1.00 0.00 O +HETATM12034 H1 HOH A3783 12.248 30.936 4.332 1.00 0.00 H +HETATM12035 H2 HOH A3783 11.929 32.404 4.522 1.00 0.00 H +HETATM12036 O HOH A3784 11.928 28.051 9.757 1.00 0.00 O +HETATM12037 H1 HOH A3784 11.218 27.651 9.255 1.00 0.00 H +HETATM12038 H2 HOH A3784 12.685 28.014 9.173 1.00 0.00 H +HETATM12039 O HOH A3785 8.214 26.810 3.798 1.00 0.00 O +HETATM12040 H1 HOH A3785 7.303 27.006 4.020 1.00 0.00 H +HETATM12041 H2 HOH A3785 8.596 27.660 3.581 1.00 0.00 H +HETATM12042 O HOH A3786 15.191 26.575 10.414 1.00 0.00 O +HETATM12043 H1 HOH A3786 14.743 26.985 9.674 1.00 0.00 H +HETATM12044 H2 HOH A3786 15.881 27.195 10.649 1.00 0.00 H +HETATM12045 O HOH A3787 11.516 29.347 4.794 1.00 0.00 O +HETATM12046 H1 HOH A3787 10.648 29.245 4.405 1.00 0.00 H +HETATM12047 H2 HOH A3787 11.875 28.460 4.817 1.00 0.00 H +HETATM12048 O HOH A3788 12.463 24.626 11.459 1.00 0.00 O +HETATM12049 H1 HOH A3788 12.239 25.526 11.698 1.00 0.00 H +HETATM12050 H2 HOH A3788 11.717 24.323 10.941 1.00 0.00 H +HETATM12051 O HOH A3789 5.376 27.272 7.112 1.00 0.00 O +HETATM12052 H1 HOH A3789 4.987 27.094 7.968 1.00 0.00 H +HETATM12053 H2 HOH A3789 5.848 26.469 6.892 1.00 0.00 H +HETATM12054 O HOH A3790 6.146 29.791 7.812 1.00 0.00 O +HETATM12055 H1 HOH A3790 5.959 28.900 7.516 1.00 0.00 H +HETATM12056 H2 HOH A3790 7.102 29.841 7.832 1.00 0.00 H +HETATM12057 O HOH A3791 4.876 26.892 9.782 1.00 0.00 O +HETATM12058 H1 HOH A3791 4.819 26.405 10.604 1.00 0.00 H +HETATM12059 H2 HOH A3791 4.775 27.809 10.040 1.00 0.00 H +HETATM12060 O HOH A3792 13.324 34.028 12.825 1.00 0.00 O +HETATM12061 H1 HOH A3792 13.935 33.292 12.850 1.00 0.00 H +HETATM12062 H2 HOH A3792 12.911 34.026 13.689 1.00 0.00 H +HETATM12063 O HOH A3793 2.403 30.070 15.988 1.00 0.00 O +HETATM12064 H1 HOH A3793 2.327 29.659 16.849 1.00 0.00 H +HETATM12065 H2 HOH A3793 1.527 29.993 15.608 1.00 0.00 H +HETATM12066 O HOH A3794 8.550 31.745 6.090 1.00 0.00 O +HETATM12067 H1 HOH A3794 9.373 32.163 5.839 1.00 0.00 H +HETATM12068 H2 HOH A3794 8.814 31.006 6.638 1.00 0.00 H +HETATM12069 O HOH A3795 3.802 32.425 16.005 1.00 0.00 O +HETATM12070 H1 HOH A3795 3.885 32.672 15.084 1.00 0.00 H +HETATM12071 H2 HOH A3795 3.254 31.640 15.994 1.00 0.00 H +HETATM12072 O HOH A3796 16.294 32.340 17.868 1.00 0.00 O +HETATM12073 H1 HOH A3796 16.859 33.100 18.008 1.00 0.00 H +HETATM12074 H2 HOH A3796 16.899 31.603 17.788 1.00 0.00 H +HETATM12075 O HOH A3797 15.744 30.177 15.233 1.00 0.00 O +HETATM12076 H1 HOH A3797 15.886 29.519 14.553 1.00 0.00 H +HETATM12077 H2 HOH A3797 16.204 29.833 15.999 1.00 0.00 H +HETATM12078 O HOH A3798 8.372 33.228 12.549 1.00 0.00 O +HETATM12079 H1 HOH A3798 8.715 32.521 13.095 1.00 0.00 H +HETATM12080 H2 HOH A3798 7.781 33.712 13.126 1.00 0.00 H +HETATM12081 O HOH A3799 4.259 34.022 6.076 1.00 0.00 O +HETATM12082 H1 HOH A3799 4.318 33.091 5.863 1.00 0.00 H +HETATM12083 H2 HOH A3799 4.349 34.056 7.029 1.00 0.00 H +HETATM12084 O HOH A3800 10.732 33.343 5.601 1.00 0.00 O +HETATM12085 H1 HOH A3800 11.301 33.220 6.362 1.00 0.00 H +HETATM12086 H2 HOH A3800 10.289 34.175 5.765 1.00 0.00 H +HETATM12087 O HOH A3801 15.955 22.856 14.491 1.00 0.00 O +HETATM12088 H1 HOH A3801 16.643 23.384 14.897 1.00 0.00 H +HETATM12089 H2 HOH A3801 15.293 23.492 14.222 1.00 0.00 H +HETATM12090 O HOH A3802 4.236 20.735 7.448 1.00 0.00 O +HETATM12091 H1 HOH A3802 3.510 21.356 7.379 1.00 0.00 H +HETATM12092 H2 HOH A3802 5.020 21.270 7.327 1.00 0.00 H +HETATM12093 O HOH A3803 7.658 22.272 12.287 1.00 0.00 O +HETATM12094 H1 HOH A3803 7.227 22.512 13.108 1.00 0.00 H +HETATM12095 H2 HOH A3803 7.230 21.457 12.021 1.00 0.00 H +HETATM12096 O HOH A3804 13.863 24.459 13.821 1.00 0.00 O +HETATM12097 H1 HOH A3804 13.113 24.105 14.300 1.00 0.00 H +HETATM12098 H2 HOH A3804 13.571 24.491 12.910 1.00 0.00 H +HETATM12099 O HOH A3805 10.880 24.678 16.868 1.00 0.00 O +HETATM12100 H1 HOH A3805 11.069 24.005 16.214 1.00 0.00 H +HETATM12101 H2 HOH A3805 11.297 25.469 16.527 1.00 0.00 H +HETATM12102 O HOH A3806 4.937 19.210 9.656 1.00 0.00 O +HETATM12103 H1 HOH A3806 5.450 18.518 9.238 1.00 0.00 H +HETATM12104 H2 HOH A3806 4.586 19.722 8.927 1.00 0.00 H +HETATM12105 O HOH A3807 8.460 24.276 2.898 1.00 0.00 O +HETATM12106 H1 HOH A3807 8.279 25.152 3.238 1.00 0.00 H +HETATM12107 H2 HOH A3807 8.692 24.418 1.980 1.00 0.00 H +HETATM12108 O HOH A3808 5.715 26.627 16.215 1.00 0.00 O +HETATM12109 H1 HOH A3808 5.437 27.485 15.896 1.00 0.00 H +HETATM12110 H2 HOH A3808 6.578 26.494 15.823 1.00 0.00 H +HETATM12111 O HOH A3809 9.655 23.276 5.150 1.00 0.00 O +HETATM12112 H1 HOH A3809 9.210 23.574 4.356 1.00 0.00 H +HETATM12113 H2 HOH A3809 9.971 22.399 4.933 1.00 0.00 H +HETATM12114 O HOH A3810 6.957 22.093 17.060 1.00 0.00 O +HETATM12115 H1 HOH A3810 6.309 22.063 17.764 1.00 0.00 H +HETATM12116 H2 HOH A3810 7.718 22.519 17.453 1.00 0.00 H +HETATM12117 O HOH A3811 10.136 24.298 10.122 1.00 0.00 O +HETATM12118 H1 HOH A3811 9.419 24.556 10.701 1.00 0.00 H +HETATM12119 H2 HOH A3811 9.708 24.069 9.297 1.00 0.00 H +HETATM12120 O HOH A3812 6.516 22.187 7.053 1.00 0.00 O +HETATM12121 H1 HOH A3812 6.921 21.615 6.401 1.00 0.00 H +HETATM12122 H2 HOH A3812 7.244 22.467 7.609 1.00 0.00 H +HETATM12123 O HOH A3813 10.397 21.265 8.852 1.00 0.00 O +HETATM12124 H1 HOH A3813 10.882 21.138 9.667 1.00 0.00 H +HETATM12125 H2 HOH A3813 9.644 20.678 8.927 1.00 0.00 H +HETATM12126 O HOH A3814 13.905 19.015 14.736 1.00 0.00 O +HETATM12127 H1 HOH A3814 14.324 18.296 15.208 1.00 0.00 H +HETATM12128 H2 HOH A3814 14.309 19.000 13.868 1.00 0.00 H +HETATM12129 O HOH A3815 7.601 26.162 9.484 1.00 0.00 O +HETATM12130 H1 HOH A3815 6.678 26.410 9.440 1.00 0.00 H +HETATM12131 H2 HOH A3815 7.705 25.775 10.353 1.00 0.00 H +HETATM12132 O HOH A3816 5.382 25.950 12.310 1.00 0.00 O +HETATM12133 H1 HOH A3816 5.481 26.824 12.687 1.00 0.00 H +HETATM12134 H2 HOH A3816 6.254 25.560 12.377 1.00 0.00 H +HETATM12135 O HOH A3817 14.309 28.223 8.278 1.00 0.00 O +HETATM12136 H1 HOH A3817 14.911 28.942 8.473 1.00 0.00 H +HETATM12137 H2 HOH A3817 14.769 27.696 7.625 1.00 0.00 H +HETATM12138 O HOH A3818 8.549 28.560 13.342 1.00 0.00 O +HETATM12139 H1 HOH A3818 9.225 28.157 12.797 1.00 0.00 H +HETATM12140 H2 HOH A3818 8.436 27.951 14.072 1.00 0.00 H +HETATM12141 O HOH A3819 3.083 26.347 17.146 1.00 0.00 O +HETATM12142 H1 HOH A3819 2.982 25.425 17.380 1.00 0.00 H +HETATM12143 H2 HOH A3819 3.943 26.395 16.728 1.00 0.00 H +HETATM12144 O HOH A3820 9.088 31.145 14.123 1.00 0.00 O +HETATM12145 H1 HOH A3820 8.816 30.267 13.857 1.00 0.00 H +HETATM12146 H2 HOH A3820 9.274 31.066 15.058 1.00 0.00 H +HETATM12147 O HOH A3821 15.665 28.492 13.037 1.00 0.00 O +HETATM12148 H1 HOH A3821 14.885 28.808 12.581 1.00 0.00 H +HETATM12149 H2 HOH A3821 16.340 28.455 12.360 1.00 0.00 H +HETATM12150 O HOH A3822 12.447 30.146 7.273 1.00 0.00 O +HETATM12151 H1 HOH A3822 12.082 29.888 6.426 1.00 0.00 H +HETATM12152 H2 HOH A3822 13.048 29.437 7.500 1.00 0.00 H +HETATM12153 O HOH A3823 6.675 30.593 4.548 1.00 0.00 O +HETATM12154 H1 HOH A3823 7.314 31.075 5.073 1.00 0.00 H +HETATM12155 H2 HOH A3823 5.826 30.925 4.839 1.00 0.00 H +HETATM12156 O HOH A3824 5.864 27.931 4.469 1.00 0.00 O +HETATM12157 H1 HOH A3824 6.035 28.872 4.476 1.00 0.00 H +HETATM12158 H2 HOH A3824 5.526 27.743 5.345 1.00 0.00 H +HETATM12159 O HOH A3825 7.839 31.495 10.543 1.00 0.00 O +HETATM12160 H1 HOH A3825 8.083 32.091 11.252 1.00 0.00 H +HETATM12161 H2 HOH A3825 8.653 31.044 10.319 1.00 0.00 H +HETATM12162 O HOH A3826 10.369 30.406 9.999 1.00 0.00 O +HETATM12163 H1 HOH A3826 10.880 29.600 9.926 1.00 0.00 H +HETATM12164 H2 HOH A3826 11.013 31.077 10.228 1.00 0.00 H +HETATM12165 O HOH A3827 11.645 31.711 13.523 1.00 0.00 O +HETATM12166 H1 HOH A3827 11.907 32.305 14.225 1.00 0.00 H +HETATM12167 H2 HOH A3827 10.704 31.591 13.649 1.00 0.00 H +HETATM12168 O HOH A3828 6.523 32.550 16.254 1.00 0.00 O +HETATM12169 H1 HOH A3828 6.804 31.642 16.369 1.00 0.00 H +HETATM12170 H2 HOH A3828 5.571 32.499 16.178 1.00 0.00 H +HETATM12171 O HOH A3829 10.164 21.572 13.105 1.00 0.00 O +HETATM12172 H1 HOH A3829 10.679 21.226 12.376 1.00 0.00 H +HETATM12173 H2 HOH A3829 9.350 21.873 12.702 1.00 0.00 H +HETATM12174 O HOH A3830 7.121 21.858 2.943 1.00 0.00 O +HETATM12175 H1 HOH A3830 7.481 22.744 2.911 1.00 0.00 H +HETATM12176 H2 HOH A3830 7.306 21.557 3.833 1.00 0.00 H +HETATM12177 O HOH A3831 8.032 24.931 11.931 1.00 0.00 O +HETATM12178 H1 HOH A3831 8.660 25.063 12.641 1.00 0.00 H +HETATM12179 H2 HOH A3831 7.812 24.000 11.975 1.00 0.00 H +HETATM12180 O HOH A3832 10.474 20.730 4.422 1.00 0.00 O +HETATM12181 H1 HOH A3832 10.568 20.144 3.670 1.00 0.00 H +HETATM12182 H2 HOH A3832 11.372 20.901 4.706 1.00 0.00 H +HETATM12183 O HOH A3833 4.897 36.510 5.180 1.00 0.00 O +HETATM12184 H1 HOH A3833 4.753 36.450 4.235 1.00 0.00 H +HETATM12185 H2 HOH A3833 4.625 35.656 5.518 1.00 0.00 H +HETATM12186 O HOH A3834 14.298 20.654 10.464 1.00 0.00 O +HETATM12187 H1 HOH A3834 14.772 21.346 10.003 1.00 0.00 H +HETATM12188 H2 HOH A3834 14.868 20.421 11.197 1.00 0.00 H +HETATM12189 O HOH A3835 12.502 26.776 5.309 1.00 0.00 O +HETATM12190 H1 HOH A3835 11.590 26.498 5.383 1.00 0.00 H +HETATM12191 H2 HOH A3835 12.963 26.264 5.973 1.00 0.00 H +HETATM12192 O HOH A3836 14.077 33.745 9.566 1.00 0.00 O +HETATM12193 H1 HOH A3836 13.793 34.652 9.673 1.00 0.00 H +HETATM12194 H2 HOH A3836 15.026 33.803 9.453 1.00 0.00 H +HETATM12195 O HOH A3837 9.748 30.684 16.791 1.00 0.00 O +HETATM12196 H1 HOH A3837 8.815 30.519 16.924 1.00 0.00 H +HETATM12197 H2 HOH A3837 10.148 29.814 16.794 1.00 0.00 H +HETATM12198 O HOH A3838 12.327 33.665 15.346 1.00 0.00 O +HETATM12199 H1 HOH A3838 13.234 33.611 15.648 1.00 0.00 H +HETATM12200 H2 HOH A3838 11.915 34.293 15.938 1.00 0.00 H +HETATM12201 O HOH A3839 4.958 29.096 15.410 1.00 0.00 O +HETATM12202 H1 HOH A3839 4.070 29.441 15.502 1.00 0.00 H +HETATM12203 H2 HOH A3839 5.098 29.045 14.465 1.00 0.00 H +HETATM12204 O HOH A3840 13.227 30.005 16.272 1.00 0.00 O +HETATM12205 H1 HOH A3840 14.103 30.112 15.901 1.00 0.00 H +HETATM12206 H2 HOH A3840 13.247 30.515 17.082 1.00 0.00 H +HETATM12207 O HOH A3841 11.980 29.035 14.139 1.00 0.00 O +HETATM12208 H1 HOH A3841 12.375 29.296 14.970 1.00 0.00 H +HETATM12209 H2 HOH A3841 11.859 29.856 13.663 1.00 0.00 H +HETATM12210 O HOH A3842 12.309 26.603 15.575 1.00 0.00 O +HETATM12211 H1 HOH A3842 13.262 26.680 15.618 1.00 0.00 H +HETATM12212 H2 HOH A3842 12.022 27.415 15.158 1.00 0.00 H +HETATM12213 O HOH A3843 3.824 23.306 15.155 1.00 0.00 O +HETATM12214 H1 HOH A3843 3.428 23.941 14.559 1.00 0.00 H +HETATM12215 H2 HOH A3843 3.544 23.587 16.026 1.00 0.00 H +HETATM12216 O HOH A3844 6.537 19.890 11.691 1.00 0.00 O +HETATM12217 H1 HOH A3844 5.844 19.703 11.057 1.00 0.00 H +HETATM12218 H2 HOH A3844 6.431 19.220 12.366 1.00 0.00 H +HETATM12219 O HOH A3845 5.833 28.640 12.841 1.00 0.00 O +HETATM12220 H1 HOH A3845 6.779 28.778 12.895 1.00 0.00 H +HETATM12221 H2 HOH A3845 5.584 29.019 11.998 1.00 0.00 H +HETATM12222 O HOH A3846 10.035 25.200 13.755 1.00 0.00 O +HETATM12223 H1 HOH A3846 10.605 24.515 14.103 1.00 0.00 H +HETATM12224 H2 HOH A3846 10.630 25.805 13.312 1.00 0.00 H +HETATM12225 O HOH A3847 11.436 27.092 12.309 1.00 0.00 O +HETATM12226 H1 HOH A3847 11.573 27.481 11.445 1.00 0.00 H +HETATM12227 H2 HOH A3847 11.716 27.769 12.924 1.00 0.00 H +HETATM12228 O HOH A3848 4.558 33.077 13.457 1.00 0.00 O +HETATM12229 H1 HOH A3848 4.672 32.750 12.565 1.00 0.00 H +HETATM12230 H2 HOH A3848 5.271 33.704 13.575 1.00 0.00 H +HETATM12231 O HOH A3849 6.489 23.035 14.553 1.00 0.00 O +HETATM12232 H1 HOH A3849 6.773 22.757 15.424 1.00 0.00 H +HETATM12233 H2 HOH A3849 5.550 23.193 14.646 1.00 0.00 H +HETATM12234 O HOH A3850 11.645 23.050 14.814 1.00 0.00 O +HETATM12235 H1 HOH A3850 11.110 22.493 14.248 1.00 0.00 H +HETATM12236 H2 HOH A3850 12.315 22.463 15.165 1.00 0.00 H +HETATM12237 O HOH A3851 6.855 34.510 14.331 1.00 0.00 O +HETATM12238 H1 HOH A3851 6.788 33.878 15.047 1.00 0.00 H +HETATM12239 H2 HOH A3851 7.070 35.337 14.762 1.00 0.00 H +HETATM12240 O HOH A3852 4.500 31.234 6.145 1.00 0.00 O +HETATM12241 H1 HOH A3852 5.077 30.863 6.813 1.00 0.00 H +HETATM12242 H2 HOH A3852 3.660 30.798 6.286 1.00 0.00 H +HETATM12243 O HOH A3853 15.007 31.851 13.072 1.00 0.00 O +HETATM12244 H1 HOH A3853 14.640 31.090 12.622 1.00 0.00 H +HETATM12245 H2 HOH A3853 15.323 31.506 13.907 1.00 0.00 H +HETATM12246 O HOH A3854 16.493 29.916 8.393 1.00 0.00 O +HETATM12247 H1 HOH A3854 17.054 29.634 7.671 1.00 0.00 H +HETATM12248 H2 HOH A3854 16.370 30.854 8.248 1.00 0.00 H +HETATM12249 O HOH A3855 13.725 29.625 11.453 1.00 0.00 O +HETATM12250 H1 HOH A3855 13.273 28.966 10.927 1.00 0.00 H +HETATM12251 H2 HOH A3855 13.315 30.453 11.204 1.00 0.00 H +HETATM12252 O HOH A3856 15.139 26.235 4.273 1.00 0.00 O +HETATM12253 H1 HOH A3856 14.996 25.289 4.313 1.00 0.00 H +HETATM12254 H2 HOH A3856 14.261 26.613 4.331 1.00 0.00 H +HETATM12255 O HOH A3857 15.099 26.595 14.952 1.00 0.00 O +HETATM12256 H1 HOH A3857 14.700 25.861 14.484 1.00 0.00 H +HETATM12257 H2 HOH A3857 15.303 27.233 14.267 1.00 0.00 H +HETATM12258 O HOH A3858 13.790 21.543 15.646 1.00 0.00 O +HETATM12259 H1 HOH A3858 14.617 21.913 15.338 1.00 0.00 H +HETATM12260 H2 HOH A3858 13.813 20.631 15.358 1.00 0.00 H +HETATM12261 O HOH A3859 13.755 24.977 6.956 1.00 0.00 O +HETATM12262 H1 HOH A3859 13.995 24.456 6.190 1.00 0.00 H +HETATM12263 H2 HOH A3859 14.540 24.974 7.504 1.00 0.00 H +HETATM12264 O HOH A3860 15.062 23.894 10.892 1.00 0.00 O +HETATM12265 H1 HOH A3860 14.113 23.924 11.012 1.00 0.00 H +HETATM12266 H2 HOH A3860 15.305 24.794 10.676 1.00 0.00 H +HETATM12267 O HOH A3861 14.651 23.578 4.766 1.00 0.00 O +HETATM12268 H1 HOH A3861 15.501 23.175 4.940 1.00 0.00 H +HETATM12269 H2 HOH A3861 14.056 22.839 4.639 1.00 0.00 H +HETATM12270 O HOH A3862 16.993 22.388 5.425 1.00 0.00 O +HETATM12271 H1 HOH A3862 17.041 21.648 6.030 1.00 0.00 H +HETATM12272 H2 HOH A3862 17.863 22.785 5.462 1.00 0.00 H +HETATM12273 O HOH A3863 15.176 18.636 12.363 1.00 0.00 O +HETATM12274 H1 HOH A3863 15.959 18.089 12.425 1.00 0.00 H +HETATM12275 H2 HOH A3863 14.665 18.244 11.655 1.00 0.00 H +HETATM12276 O HOH A3864 14.818 34.269 6.115 1.00 0.00 O +HETATM12277 H1 HOH A3864 14.865 33.826 5.268 1.00 0.00 H +HETATM12278 H2 HOH A3864 15.189 33.640 6.734 1.00 0.00 H +HETATM12279 O HOH A3865 5.224 32.267 10.876 1.00 0.00 O +HETATM12280 H1 HOH A3865 5.019 32.867 10.158 1.00 0.00 H +HETATM12281 H2 HOH A3865 6.133 32.010 10.720 1.00 0.00 H +HETATM12282 O HOH A3866 6.592 19.682 15.798 1.00 0.00 O +HETATM12283 H1 HOH A3866 6.704 20.534 16.219 1.00 0.00 H +HETATM12284 H2 HOH A3866 7.411 19.541 15.322 1.00 0.00 H +HETATM12285 O HOH A3867 8.991 19.539 14.581 1.00 0.00 O +HETATM12286 H1 HOH A3867 9.337 20.266 14.063 1.00 0.00 H +HETATM12287 H2 HOH A3867 9.767 19.125 14.960 1.00 0.00 H +HETATM12288 O HOH A3868 16.519 33.963 12.070 1.00 0.00 O +HETATM12289 H1 HOH A3868 15.952 34.725 12.187 1.00 0.00 H +HETATM12290 H2 HOH A3868 16.034 33.240 12.469 1.00 0.00 H +HETATM12291 O HOH A3869 10.273 18.023 10.568 1.00 0.00 O +HETATM12292 H1 HOH A3869 9.618 18.633 10.229 1.00 0.00 H +HETATM12293 H2 HOH A3869 9.826 17.561 11.277 1.00 0.00 H +HETATM12294 O HOH A3870 11.649 20.436 11.127 1.00 0.00 O +HETATM12295 H1 HOH A3870 11.447 19.504 11.042 1.00 0.00 H +HETATM12296 H2 HOH A3870 12.595 20.489 10.993 1.00 0.00 H +HETATM12297 O HOH A3871 13.482 36.400 9.701 1.00 0.00 O +HETATM12298 H1 HOH A3871 13.653 36.581 8.777 1.00 0.00 H +HETATM12299 H2 HOH A3871 12.731 36.952 9.919 1.00 0.00 H +HETATM12300 O HOH A3872 5.065 33.996 8.716 1.00 0.00 O +HETATM12301 H1 HOH A3872 5.940 33.812 8.374 1.00 0.00 H +HETATM12302 H2 HOH A3872 5.091 34.922 8.956 1.00 0.00 H +HETATM12303 O HOH A3873 7.818 34.856 10.357 1.00 0.00 O +HETATM12304 H1 HOH A3873 7.854 34.299 9.579 1.00 0.00 H +HETATM12305 H2 HOH A3873 8.117 34.291 11.069 1.00 0.00 H +HETATM12306 O HOH A3874 8.326 19.666 9.601 1.00 0.00 O +HETATM12307 H1 HOH A3874 7.772 19.923 10.338 1.00 0.00 H +HETATM12308 H2 HOH A3874 7.838 18.965 9.168 1.00 0.00 H +HETATM12309 O HOH A3875 13.257 19.199 8.377 1.00 0.00 O +HETATM12310 H1 HOH A3875 13.563 19.838 9.021 1.00 0.00 H +HETATM12311 H2 HOH A3875 13.749 19.407 7.583 1.00 0.00 H +HETATM12312 O HOH A3876 14.852 19.579 6.174 1.00 0.00 O +HETATM12313 H1 HOH A3876 14.876 18.650 5.946 1.00 0.00 H +HETATM12314 H2 HOH A3876 15.753 19.790 6.418 1.00 0.00 H +HETATM12315 O HOH A3877 7.820 20.580 5.313 1.00 0.00 O +HETATM12316 H1 HOH A3877 8.751 20.460 5.125 1.00 0.00 H +HETATM12317 H2 HOH A3877 7.435 19.713 5.182 1.00 0.00 H +HETATM12318 O HOH A3878 11.283 17.366 8.085 1.00 0.00 O +HETATM12319 H1 HOH A3878 11.867 18.123 8.055 1.00 0.00 H +HETATM12320 H2 HOH A3878 10.852 17.429 8.938 1.00 0.00 H +HETATM12321 O HOH A3879 6.099 19.468 2.221 1.00 0.00 O +HETATM12322 H1 HOH A3879 5.646 19.567 1.384 1.00 0.00 H +HETATM12323 H2 HOH A3879 6.452 20.338 2.407 1.00 0.00 H +HETATM12324 O HOH A3880 5.840 35.808 17.396 1.00 0.00 O +HETATM12325 H1 HOH A3880 6.380 35.211 17.914 1.00 0.00 H +HETATM12326 H2 HOH A3880 6.447 36.195 16.765 1.00 0.00 H +HETATM12327 O HOH A3881 15.169 32.528 3.904 1.00 0.00 O +HETATM12328 H1 HOH A3881 14.282 32.200 4.050 1.00 0.00 H +HETATM12329 H2 HOH A3881 15.182 32.779 2.980 1.00 0.00 H +HETATM12330 O HOH A3882 4.058 20.862 16.560 1.00 0.00 O +HETATM12331 H1 HOH A3882 3.944 21.579 15.936 1.00 0.00 H +HETATM12332 H2 HOH A3882 4.648 20.252 16.118 1.00 0.00 H +HETATM12333 O HOH A3883 11.356 18.609 15.585 1.00 0.00 O +HETATM12334 H1 HOH A3883 11.319 18.893 16.498 1.00 0.00 H +HETATM12335 H2 HOH A3883 12.243 18.830 15.301 1.00 0.00 H +HETATM12336 O HOH A3884 14.905 34.023 16.113 1.00 0.00 O +HETATM12337 H1 HOH A3884 15.434 33.287 16.421 1.00 0.00 H +HETATM12338 H2 HOH A3884 14.886 34.630 16.853 1.00 0.00 H +HETATM12339 O HOH A3885 7.525 8.868 61.039 1.00 0.00 O +HETATM12340 H1 HOH A3885 7.415 7.953 61.299 1.00 0.00 H +HETATM12341 H2 HOH A3885 7.493 8.851 60.083 1.00 0.00 H +HETATM12342 O HOH A3886 9.261 10.476 62.322 1.00 0.00 O +HETATM12343 H1 HOH A3886 9.436 10.016 63.143 1.00 0.00 H +HETATM12344 H2 HOH A3886 8.649 9.908 61.855 1.00 0.00 H +HETATM12345 O HOH A3887 12.749 13.752 60.890 1.00 0.00 O +HETATM12346 H1 HOH A3887 12.576 12.920 61.330 1.00 0.00 H +HETATM12347 H2 HOH A3887 13.552 14.076 61.297 1.00 0.00 H +HETATM12348 O HOH A3888 9.123 16.302 61.692 1.00 0.00 O +HETATM12349 H1 HOH A3888 8.421 16.219 61.046 1.00 0.00 H +HETATM12350 H2 HOH A3888 9.704 16.971 61.331 1.00 0.00 H +HETATM12351 O HOH A3889 8.876 13.099 62.812 1.00 0.00 O +HETATM12352 H1 HOH A3889 9.025 12.177 62.601 1.00 0.00 H +HETATM12353 H2 HOH A3889 9.393 13.249 63.604 1.00 0.00 H +HETATM12354 O HOH A3890 10.100 6.758 62.848 1.00 0.00 O +HETATM12355 H1 HOH A3890 10.837 6.328 63.280 1.00 0.00 H +HETATM12356 H2 HOH A3890 10.173 6.495 61.930 1.00 0.00 H +HETATM12357 O HOH A3891 5.963 10.263 62.765 1.00 0.00 O +HETATM12358 H1 HOH A3891 6.153 9.740 63.544 1.00 0.00 H +HETATM12359 H2 HOH A3891 6.472 9.849 62.068 1.00 0.00 H +HETATM12360 O HOH A3892 16.123 5.220 64.927 1.00 0.00 O +HETATM12361 H1 HOH A3892 15.775 6.010 65.341 1.00 0.00 H +HETATM12362 H2 HOH A3892 17.062 5.248 65.109 1.00 0.00 H +HETATM12363 O HOH A3893 10.215 11.021 59.779 1.00 0.00 O +HETATM12364 H1 HOH A3893 9.769 11.853 59.620 1.00 0.00 H +HETATM12365 H2 HOH A3893 10.011 10.810 60.690 1.00 0.00 H +HETATM12366 O HOH A3894 5.736 12.800 66.041 1.00 0.00 O +HETATM12367 H1 HOH A3894 6.010 13.634 66.423 1.00 0.00 H +HETATM12368 H2 HOH A3894 5.798 12.938 65.096 1.00 0.00 H +HETATM12369 O HOH A3895 12.470 6.233 64.229 1.00 0.00 O +HETATM12370 H1 HOH A3895 12.463 6.357 65.178 1.00 0.00 H +HETATM12371 H2 HOH A3895 13.224 6.740 63.926 1.00 0.00 H +HETATM12372 O HOH A3896 14.463 13.893 65.594 1.00 0.00 O +HETATM12373 H1 HOH A3896 13.983 14.481 66.178 1.00 0.00 H +HETATM12374 H2 HOH A3896 15.381 14.141 65.706 1.00 0.00 H +HETATM12375 O HOH A3897 13.924 3.909 63.956 1.00 0.00 O +HETATM12376 H1 HOH A3897 13.341 4.664 64.037 1.00 0.00 H +HETATM12377 H2 HOH A3897 14.755 4.208 64.323 1.00 0.00 H +HETATM12378 O HOH A3898 11.335 15.192 62.834 1.00 0.00 O +HETATM12379 H1 HOH A3898 11.750 14.695 62.130 1.00 0.00 H +HETATM12380 H2 HOH A3898 10.520 15.517 62.450 1.00 0.00 H +HETATM12381 O HOH A3899 13.334 12.086 58.699 1.00 0.00 O +HETATM12382 H1 HOH A3899 13.129 11.199 58.995 1.00 0.00 H +HETATM12383 H2 HOH A3899 13.008 12.653 59.399 1.00 0.00 H +HETATM12384 O HOH A3900 12.787 11.936 64.880 1.00 0.00 O +HETATM12385 H1 HOH A3900 13.356 11.215 64.609 1.00 0.00 H +HETATM12386 H2 HOH A3900 13.389 12.643 65.112 1.00 0.00 H +HETATM12387 O HOH A3901 7.115 9.279 58.321 1.00 0.00 O +HETATM12388 H1 HOH A3901 6.250 9.503 58.665 1.00 0.00 H +HETATM12389 H2 HOH A3901 7.273 9.925 57.632 1.00 0.00 H +HETATM12390 O HOH A3902 10.033 5.445 56.200 1.00 0.00 O +HETATM12391 H1 HOH A3902 9.775 6.172 56.767 1.00 0.00 H +HETATM12392 H2 HOH A3902 10.852 5.734 55.798 1.00 0.00 H +HETATM12393 O HOH A3903 15.132 10.136 66.539 1.00 0.00 O +HETATM12394 H1 HOH A3903 14.951 10.101 65.599 1.00 0.00 H +HETATM12395 H2 HOH A3903 15.889 10.716 66.616 1.00 0.00 H +HETATM12396 O HOH A3904 12.406 9.556 59.358 1.00 0.00 O +HETATM12397 H1 HOH A3904 11.603 10.071 59.434 1.00 0.00 H +HETATM12398 H2 HOH A3904 12.482 9.104 60.198 1.00 0.00 H +HETATM12399 O HOH A3905 12.553 6.511 66.943 1.00 0.00 O +HETATM12400 H1 HOH A3905 11.870 7.166 67.086 1.00 0.00 H +HETATM12401 H2 HOH A3905 12.149 5.683 67.204 1.00 0.00 H +HETATM12402 O HOH A3906 3.628 10.978 61.581 1.00 0.00 O +HETATM12403 H1 HOH A3906 2.908 10.539 62.034 1.00 0.00 H +HETATM12404 H2 HOH A3906 4.413 10.703 62.056 1.00 0.00 H +HETATM12405 O HOH A3907 6.163 12.942 63.320 1.00 0.00 O +HETATM12406 H1 HOH A3907 6.085 12.006 63.136 1.00 0.00 H +HETATM12407 H2 HOH A3907 7.070 13.155 63.098 1.00 0.00 H +HETATM12408 O HOH A3908 5.715 6.020 64.570 1.00 0.00 O +HETATM12409 H1 HOH A3908 6.014 5.826 65.459 1.00 0.00 H +HETATM12410 H2 HOH A3908 4.918 5.501 64.467 1.00 0.00 H +HETATM12411 O HOH A3909 13.138 15.742 67.135 1.00 0.00 O +HETATM12412 H1 HOH A3909 13.872 16.327 66.945 1.00 0.00 H +HETATM12413 H2 HOH A3909 12.361 16.293 67.039 1.00 0.00 H +HETATM12414 O HOH A3910 11.127 9.277 56.900 1.00 0.00 O +HETATM12415 H1 HOH A3910 11.654 9.389 57.691 1.00 0.00 H +HETATM12416 H2 HOH A3910 11.760 9.041 56.222 1.00 0.00 H +HETATM12417 O HOH A3911 8.950 13.474 60.017 1.00 0.00 O +HETATM12418 H1 HOH A3911 9.542 14.177 59.747 1.00 0.00 H +HETATM12419 H2 HOH A3911 8.899 13.556 60.969 1.00 0.00 H +HETATM12420 O HOH A3912 10.281 16.280 56.951 1.00 0.00 O +HETATM12421 H1 HOH A3912 10.532 15.927 57.805 1.00 0.00 H +HETATM12422 H2 HOH A3912 10.265 15.518 56.372 1.00 0.00 H +HETATM12423 O HOH A3913 5.105 14.965 59.650 1.00 0.00 O +HETATM12424 H1 HOH A3913 4.638 14.624 60.413 1.00 0.00 H +HETATM12425 H2 HOH A3913 4.413 15.252 59.054 1.00 0.00 H +HETATM12426 O HOH A3914 10.280 13.910 55.480 1.00 0.00 O +HETATM12427 H1 HOH A3914 10.178 12.963 55.575 1.00 0.00 H +HETATM12428 H2 HOH A3914 11.091 14.015 54.983 1.00 0.00 H +HETATM12429 O HOH A3915 10.978 15.293 59.406 1.00 0.00 O +HETATM12430 H1 HOH A3915 11.690 14.791 59.802 1.00 0.00 H +HETATM12431 H2 HOH A3915 11.069 16.172 59.774 1.00 0.00 H +HETATM12432 O HOH A3916 9.214 7.582 57.793 1.00 0.00 O +HETATM12433 H1 HOH A3916 8.466 8.133 58.026 1.00 0.00 H +HETATM12434 H2 HOH A3916 9.872 8.197 57.468 1.00 0.00 H +HETATM12435 O HOH A3917 10.048 6.223 60.188 1.00 0.00 O +HETATM12436 H1 HOH A3917 10.026 6.746 59.387 1.00 0.00 H +HETATM12437 H2 HOH A3917 9.314 5.616 60.098 1.00 0.00 H +HETATM12438 O HOH A3918 9.364 8.817 64.498 1.00 0.00 O +HETATM12439 H1 HOH A3918 8.424 8.758 64.665 1.00 0.00 H +HETATM12440 H2 HOH A3918 9.567 8.032 63.989 1.00 0.00 H +HETATM12441 O HOH A3919 7.275 6.423 62.300 1.00 0.00 O +HETATM12442 H1 HOH A3919 6.716 6.272 63.062 1.00 0.00 H +HETATM12443 H2 HOH A3919 8.166 6.399 62.649 1.00 0.00 H +HETATM12444 O HOH A3920 6.558 6.228 57.488 1.00 0.00 O +HETATM12445 H1 HOH A3920 7.515 6.272 57.486 1.00 0.00 H +HETATM12446 H2 HOH A3920 6.281 7.015 57.020 1.00 0.00 H +HETATM12447 O HOH A3921 5.868 8.186 55.617 1.00 0.00 O +HETATM12448 H1 HOH A3921 5.406 7.658 54.967 1.00 0.00 H +HETATM12449 H2 HOH A3921 6.641 8.511 55.156 1.00 0.00 H +HETATM12450 O HOH A3922 6.678 8.616 64.814 1.00 0.00 O +HETATM12451 H1 HOH A3922 6.262 7.754 64.814 1.00 0.00 H +HETATM12452 H2 HOH A3922 6.258 9.085 65.535 1.00 0.00 H +HETATM12453 O HOH A3923 6.465 5.600 67.102 1.00 0.00 O +HETATM12454 H1 HOH A3923 6.161 5.493 68.003 1.00 0.00 H +HETATM12455 H2 HOH A3923 7.404 5.766 67.184 1.00 0.00 H +HETATM12456 O HOH A3924 14.440 9.997 63.902 1.00 0.00 O +HETATM12457 H1 HOH A3924 15.001 10.374 63.224 1.00 0.00 H +HETATM12458 H2 HOH A3924 14.355 9.075 63.656 1.00 0.00 H +HETATM12459 O HOH A3925 12.512 5.929 55.055 1.00 0.00 O +HETATM12460 H1 HOH A3925 12.748 6.852 55.148 1.00 0.00 H +HETATM12461 H2 HOH A3925 12.859 5.677 54.200 1.00 0.00 H +HETATM12462 O HOH A3926 7.099 11.461 56.574 1.00 0.00 O +HETATM12463 H1 HOH A3926 6.425 11.698 55.937 1.00 0.00 H +HETATM12464 H2 HOH A3926 6.935 12.037 57.321 1.00 0.00 H +HETATM12465 O HOH A3927 13.020 8.602 55.073 1.00 0.00 O +HETATM12466 H1 HOH A3927 12.901 8.696 54.128 1.00 0.00 H +HETATM12467 H2 HOH A3927 13.794 9.129 55.271 1.00 0.00 H +HETATM12468 O HOH A3928 15.561 13.507 58.029 1.00 0.00 O +HETATM12469 H1 HOH A3928 14.812 12.937 58.205 1.00 0.00 H +HETATM12470 H2 HOH A3928 15.275 14.060 57.302 1.00 0.00 H +HETATM12471 O HOH A3929 12.284 11.482 62.174 1.00 0.00 O +HETATM12472 H1 HOH A3929 12.178 10.537 62.064 1.00 0.00 H +HETATM12473 H2 HOH A3929 12.320 11.610 63.122 1.00 0.00 H +HETATM12474 O HOH A3930 6.549 12.768 58.927 1.00 0.00 O +HETATM12475 H1 HOH A3930 6.040 13.560 59.102 1.00 0.00 H +HETATM12476 H2 HOH A3930 7.415 12.956 59.289 1.00 0.00 H +HETATM12477 O HOH A3931 4.833 10.626 59.097 1.00 0.00 O +HETATM12478 H1 HOH A3931 5.385 11.408 59.080 1.00 0.00 H +HETATM12479 H2 HOH A3931 4.301 10.726 59.886 1.00 0.00 H +HETATM12480 O HOH A3932 9.512 14.883 67.100 1.00 0.00 O +HETATM12481 H1 HOH A3932 9.866 14.406 66.349 1.00 0.00 H +HETATM12482 H2 HOH A3932 9.944 14.491 67.859 1.00 0.00 H +HETATM12483 O HOH A3933 10.601 13.668 64.927 1.00 0.00 O +HETATM12484 H1 HOH A3933 11.261 12.983 65.035 1.00 0.00 H +HETATM12485 H2 HOH A3933 10.985 14.272 64.292 1.00 0.00 H +HETATM12486 O HOH A3934 12.793 14.004 54.269 1.00 0.00 O +HETATM12487 H1 HOH A3934 12.886 13.246 54.846 1.00 0.00 H +HETATM12488 H2 HOH A3934 13.384 13.823 53.538 1.00 0.00 H +HETATM12489 O HOH A3935 13.151 12.015 55.967 1.00 0.00 O +HETATM12490 H1 HOH A3935 13.065 12.082 56.918 1.00 0.00 H +HETATM12491 H2 HOH A3935 13.833 11.356 55.834 1.00 0.00 H +HETATM12492 O HOH A3936 3.700 14.620 55.383 1.00 0.00 O +HETATM12493 H1 HOH A3936 3.795 15.008 54.514 1.00 0.00 H +HETATM12494 H2 HOH A3936 4.003 13.718 55.278 1.00 0.00 H +HETATM12495 O HOH A3937 11.142 4.188 67.298 1.00 0.00 O +HETATM12496 H1 HOH A3937 11.353 3.669 66.522 1.00 0.00 H +HETATM12497 H2 HOH A3937 11.105 3.550 68.010 1.00 0.00 H +HETATM12498 O HOH A3938 12.604 4.329 57.321 1.00 0.00 O +HETATM12499 H1 HOH A3938 12.712 4.836 56.516 1.00 0.00 H +HETATM12500 H2 HOH A3938 11.657 4.222 57.412 1.00 0.00 H +HETATM12501 O HOH A3939 7.616 14.592 55.755 1.00 0.00 O +HETATM12502 H1 HOH A3939 8.522 14.309 55.629 1.00 0.00 H +HETATM12503 H2 HOH A3939 7.181 14.377 54.930 1.00 0.00 H +HETATM12504 O HOH A3940 7.601 5.078 59.891 1.00 0.00 O +HETATM12505 H1 HOH A3940 7.255 5.449 60.703 1.00 0.00 H +HETATM12506 H2 HOH A3940 6.966 5.333 59.222 1.00 0.00 H +HETATM12507 O HOH A3941 9.089 6.059 67.448 1.00 0.00 O +HETATM12508 H1 HOH A3941 9.543 6.898 67.367 1.00 0.00 H +HETATM12509 H2 HOH A3941 9.783 5.403 67.371 1.00 0.00 H +HETATM12510 O HOH A3942 7.300 16.548 59.668 1.00 0.00 O +HETATM12511 H1 HOH A3942 7.363 16.691 58.724 1.00 0.00 H +HETATM12512 H2 HOH A3942 6.516 16.011 59.778 1.00 0.00 H +HETATM12513 O HOH A3943 4.358 5.085 56.250 1.00 0.00 O +HETATM12514 H1 HOH A3943 4.011 4.382 56.798 1.00 0.00 H +HETATM12515 H2 HOH A3943 5.137 5.390 56.715 1.00 0.00 H +HETATM12516 O HOH A3944 11.907 2.580 65.248 1.00 0.00 O +HETATM12517 H1 HOH A3944 11.643 1.837 64.705 1.00 0.00 H +HETATM12518 H2 HOH A3944 12.683 2.932 64.812 1.00 0.00 H +HETATM12519 O HOH A3945 12.151 8.702 61.959 1.00 0.00 O +HETATM12520 H1 HOH A3945 11.416 8.189 62.295 1.00 0.00 H +HETATM12521 H2 HOH A3945 12.929 8.224 62.248 1.00 0.00 H +HETATM12522 O HOH A3946 1.377 9.804 55.423 1.00 0.00 O +HETATM12523 H1 HOH A3946 2.145 9.938 55.978 1.00 0.00 H +HETATM12524 H2 HOH A3946 1.735 9.506 54.587 1.00 0.00 H +HETATM12525 O HOH A3947 14.709 15.114 62.256 1.00 0.00 O +HETATM12526 H1 HOH A3947 14.392 15.505 63.069 1.00 0.00 H +HETATM12527 H2 HOH A3947 15.657 15.247 62.280 1.00 0.00 H +HETATM12528 O HOH A3948 4.262 15.558 52.813 1.00 0.00 O +HETATM12529 H1 HOH A3948 4.369 16.508 52.848 1.00 0.00 H +HETATM12530 H2 HOH A3948 3.882 15.391 51.950 1.00 0.00 H +HETATM12531 O HOH A3949 14.661 15.185 56.072 1.00 0.00 O +HETATM12532 H1 HOH A3949 13.950 14.852 55.526 1.00 0.00 H +HETATM12533 H2 HOH A3949 15.010 15.931 55.584 1.00 0.00 H +HETATM12534 O HOH A3950 4.696 12.035 54.710 1.00 0.00 O +HETATM12535 H1 HOH A3950 4.367 11.361 55.304 1.00 0.00 H +HETATM12536 H2 HOH A3950 4.238 11.873 53.885 1.00 0.00 H +HETATM12537 O HOH A3951 9.573 11.119 55.515 1.00 0.00 O +HETATM12538 H1 HOH A3951 8.758 11.264 55.996 1.00 0.00 H +HETATM12539 H2 HOH A3951 10.093 10.557 56.090 1.00 0.00 H +HETATM12540 O HOH A3952 3.998 10.060 56.514 1.00 0.00 O +HETATM12541 H1 HOH A3952 4.183 10.235 57.437 1.00 0.00 H +HETATM12542 H2 HOH A3952 4.611 9.364 56.275 1.00 0.00 H +HETATM12543 O HOH A3953 8.065 9.068 54.120 1.00 0.00 O +HETATM12544 H1 HOH A3953 8.745 8.585 53.651 1.00 0.00 H +HETATM12545 H2 HOH A3953 8.525 9.810 54.512 1.00 0.00 H +HETATM12546 O HOH A3954 5.423 10.170 66.621 1.00 0.00 O +HETATM12547 H1 HOH A3954 4.949 10.176 67.452 1.00 0.00 H +HETATM12548 H2 HOH A3954 5.555 11.094 66.412 1.00 0.00 H +HETATM12549 O HOH A3955 10.566 8.356 66.930 1.00 0.00 O +HETATM12550 H1 HOH A3955 10.138 8.619 66.115 1.00 0.00 H +HETATM12551 H2 HOH A3955 11.126 9.098 67.157 1.00 0.00 H +HETATM12552 O HOH A3956 4.268 6.583 53.989 1.00 0.00 O +HETATM12553 H1 HOH A3956 4.197 5.965 54.717 1.00 0.00 H +HETATM12554 H2 HOH A3956 3.437 7.058 53.995 1.00 0.00 H +HETATM12555 O HOH A3957 7.610 16.954 56.985 1.00 0.00 O +HETATM12556 H1 HOH A3957 8.566 16.995 56.986 1.00 0.00 H +HETATM12557 H2 HOH A3957 7.406 16.113 56.575 1.00 0.00 H +HETATM12558 O HOH A3958 4.009 13.733 61.770 1.00 0.00 O +HETATM12559 H1 HOH A3958 4.700 13.643 62.426 1.00 0.00 H +HETATM12560 H2 HOH A3958 3.690 12.841 61.633 1.00 0.00 H +HETATM12561 O HOH A3959 16.740 12.704 53.348 1.00 0.00 O +HETATM12562 H1 HOH A3959 15.938 13.160 53.094 1.00 0.00 H +HETATM12563 H2 HOH A3959 17.396 13.397 53.424 1.00 0.00 H +HETATM12564 O HOH A3960 15.114 10.153 55.869 1.00 0.00 O +HETATM12565 H1 HOH A3960 16.021 10.383 55.668 1.00 0.00 H +HETATM12566 H2 HOH A3960 15.169 9.649 56.681 1.00 0.00 H +HETATM12567 O HOH A3961 16.270 10.925 62.072 1.00 0.00 O +HETATM12568 H1 HOH A3961 16.788 10.282 61.587 1.00 0.00 H +HETATM12569 H2 HOH A3961 16.323 11.722 61.546 1.00 0.00 H +HETATM12570 O HOH A3962 12.404 10.352 67.157 1.00 0.00 O +HETATM12571 H1 HOH A3962 13.345 10.194 67.233 1.00 0.00 H +HETATM12572 H2 HOH A3962 12.327 11.008 66.464 1.00 0.00 H +HETATM12573 O HOH A3963 15.540 10.452 52.315 1.00 0.00 O +HETATM12574 H1 HOH A3963 15.999 11.212 52.674 1.00 0.00 H +HETATM12575 H2 HOH A3963 14.662 10.775 52.115 1.00 0.00 H +HETATM12576 O HOH A3964 14.845 8.499 57.988 1.00 0.00 O +HETATM12577 H1 HOH A3964 15.289 7.846 58.529 1.00 0.00 H +HETATM12578 H2 HOH A3964 14.086 8.765 58.506 1.00 0.00 H +HETATM12579 O HOH A3965 14.463 7.432 62.748 1.00 0.00 O +HETATM12580 H1 HOH A3965 14.386 6.604 62.274 1.00 0.00 H +HETATM12581 H2 HOH A3965 15.405 7.580 62.822 1.00 0.00 H +HETATM12582 O HOH A3966 15.004 7.375 66.123 1.00 0.00 O +HETATM12583 H1 HOH A3966 14.195 7.081 66.542 1.00 0.00 H +HETATM12584 H2 HOH A3966 15.121 8.273 66.433 1.00 0.00 H +HETATM12585 O HOH A3967 15.885 6.416 59.376 1.00 0.00 O +HETATM12586 H1 HOH A3967 15.564 5.578 59.045 1.00 0.00 H +HETATM12587 H2 HOH A3967 15.776 6.356 60.325 1.00 0.00 H +HETATM12588 O HOH A3968 14.493 5.065 61.486 1.00 0.00 O +HETATM12589 H1 HOH A3968 14.335 4.416 62.171 1.00 0.00 H +HETATM12590 H2 HOH A3968 14.453 4.566 60.669 1.00 0.00 H +HETATM12591 O HOH A3969 14.700 3.932 58.962 1.00 0.00 O +HETATM12592 H1 HOH A3969 13.922 4.100 58.429 1.00 0.00 H +HETATM12593 H2 HOH A3969 15.057 3.116 58.612 1.00 0.00 H +HETATM12594 O HOH A3970 13.485 16.959 60.655 1.00 0.00 O +HETATM12595 H1 HOH A3970 13.945 16.804 59.830 1.00 0.00 H +HETATM12596 H2 HOH A3970 13.866 16.325 61.263 1.00 0.00 H +HETATM12597 O HOH A3971 6.734 15.154 67.162 1.00 0.00 O +HETATM12598 H1 HOH A3971 7.689 15.099 67.118 1.00 0.00 H +HETATM12599 H2 HOH A3971 6.545 15.302 68.088 1.00 0.00 H +HETATM12600 O HOH A3972 17.677 16.827 65.350 1.00 0.00 O +HETATM12601 H1 HOH A3972 16.790 17.028 65.648 1.00 0.00 H +HETATM12602 H2 HOH A3972 17.734 15.872 65.392 1.00 0.00 H +HETATM12603 O HOH A3973 13.271 16.808 63.927 1.00 0.00 O +HETATM12604 H1 HOH A3973 13.040 17.699 63.663 1.00 0.00 H +HETATM12605 H2 HOH A3973 12.510 16.282 63.682 1.00 0.00 H +HETATM12606 O HOH A3974 6.039 17.206 65.303 1.00 0.00 O +HETATM12607 H1 HOH A3974 5.922 16.553 65.992 1.00 0.00 H +HETATM12608 H2 HOH A3974 6.836 16.934 64.848 1.00 0.00 H +HETATM12609 O HOH A3975 8.472 16.420 64.309 1.00 0.00 O +HETATM12610 H1 HOH A3975 8.630 16.369 63.367 1.00 0.00 H +HETATM12611 H2 HOH A3975 8.756 15.570 64.646 1.00 0.00 H +HETATM12612 O HOH A3976 14.822 16.749 58.331 1.00 0.00 O +HETATM12613 H1 HOH A3976 14.789 16.049 57.679 1.00 0.00 H +HETATM12614 H2 HOH A3976 14.416 17.499 57.898 1.00 0.00 H +HETATM12615 O HOH A3977 3.268 15.796 57.782 1.00 0.00 O +HETATM12616 H1 HOH A3977 3.518 15.418 56.939 1.00 0.00 H +HETATM12617 H2 HOH A3977 2.319 15.678 57.825 1.00 0.00 H +HETATM12618 O HOH A3978 9.455 8.854 43.210 1.00 0.00 O +HETATM12619 H1 HOH A3978 9.367 7.924 43.422 1.00 0.00 H +HETATM12620 H2 HOH A3978 9.084 8.935 42.331 1.00 0.00 H +HETATM12621 O HOH A3979 9.437 11.317 44.256 1.00 0.00 O +HETATM12622 H1 HOH A3979 10.071 11.236 44.968 1.00 0.00 H +HETATM12623 H2 HOH A3979 9.299 10.419 43.955 1.00 0.00 H +HETATM12624 O HOH A3980 11.149 14.582 44.202 1.00 0.00 O +HETATM12625 H1 HOH A3980 11.221 13.782 43.681 1.00 0.00 H +HETATM12626 H2 HOH A3980 11.319 15.289 43.579 1.00 0.00 H +HETATM12627 O HOH A3981 8.731 17.683 43.991 1.00 0.00 O +HETATM12628 H1 HOH A3981 8.034 17.375 43.411 1.00 0.00 H +HETATM12629 H2 HOH A3981 9.237 18.292 43.453 1.00 0.00 H +HETATM12630 O HOH A3982 7.416 12.902 45.128 1.00 0.00 O +HETATM12631 H1 HOH A3982 8.030 12.294 44.717 1.00 0.00 H +HETATM12632 H2 HOH A3982 7.966 13.475 45.661 1.00 0.00 H +HETATM12633 O HOH A3983 7.836 5.652 45.361 1.00 0.00 O +HETATM12634 H1 HOH A3983 8.343 5.457 46.149 1.00 0.00 H +HETATM12635 H2 HOH A3983 8.486 5.675 44.658 1.00 0.00 H +HETATM12636 O HOH A3984 6.175 8.439 44.168 1.00 0.00 O +HETATM12637 H1 HOH A3984 6.774 8.799 44.822 1.00 0.00 H +HETATM12638 H2 HOH A3984 5.730 7.722 44.620 1.00 0.00 H +HETATM12639 O HOH A3985 15.375 5.067 47.774 1.00 0.00 O +HETATM12640 H1 HOH A3985 15.037 5.955 47.890 1.00 0.00 H +HETATM12641 H2 HOH A3985 16.320 5.152 47.906 1.00 0.00 H +HETATM12642 O HOH A3986 10.197 11.475 39.954 1.00 0.00 O +HETATM12643 H1 HOH A3986 10.809 11.214 39.266 1.00 0.00 H +HETATM12644 H2 HOH A3986 9.591 12.076 39.520 1.00 0.00 H +HETATM12645 O HOH A3987 5.782 11.752 46.995 1.00 0.00 O +HETATM12646 H1 HOH A3987 5.340 12.468 47.450 1.00 0.00 H +HETATM12647 H2 HOH A3987 6.277 12.181 46.297 1.00 0.00 H +HETATM12648 O HOH A3988 11.635 6.451 45.146 1.00 0.00 O +HETATM12649 H1 HOH A3988 11.104 7.057 45.664 1.00 0.00 H +HETATM12650 H2 HOH A3988 12.384 6.973 44.861 1.00 0.00 H +HETATM12651 O HOH A3989 13.704 13.713 46.170 1.00 0.00 O +HETATM12652 H1 HOH A3989 13.929 13.061 45.507 1.00 0.00 H +HETATM12653 H2 HOH A3989 13.992 14.545 45.795 1.00 0.00 H +HETATM12654 O HOH A3990 13.980 4.639 45.331 1.00 0.00 O +HETATM12655 H1 HOH A3990 13.098 4.952 45.531 1.00 0.00 H +HETATM12656 H2 HOH A3990 14.436 4.654 46.172 1.00 0.00 H +HETATM12657 O HOH A3991 10.625 16.827 45.714 1.00 0.00 O +HETATM12658 H1 HOH A3991 10.887 16.011 45.288 1.00 0.00 H +HETATM12659 H2 HOH A3991 9.952 17.192 45.139 1.00 0.00 H +HETATM12660 O HOH A3992 13.319 12.899 40.941 1.00 0.00 O +HETATM12661 H1 HOH A3992 13.594 12.000 40.761 1.00 0.00 H +HETATM12662 H2 HOH A3992 12.644 12.813 41.614 1.00 0.00 H +HETATM12663 O HOH A3993 11.515 11.016 46.001 1.00 0.00 O +HETATM12664 H1 HOH A3993 12.280 11.168 45.447 1.00 0.00 H +HETATM12665 H2 HOH A3993 11.653 11.581 46.761 1.00 0.00 H +HETATM12666 O HOH A3994 8.706 9.298 40.628 1.00 0.00 O +HETATM12667 H1 HOH A3994 7.803 9.599 40.522 1.00 0.00 H +HETATM12668 H2 HOH A3994 9.240 10.044 40.355 1.00 0.00 H +HETATM12669 O HOH A3995 9.561 6.121 37.515 1.00 0.00 O +HETATM12670 H1 HOH A3995 8.957 6.158 38.256 1.00 0.00 H +HETATM12671 H2 HOH A3995 10.383 6.470 37.858 1.00 0.00 H +HETATM12672 O HOH A3996 14.631 9.722 46.588 1.00 0.00 O +HETATM12673 H1 HOH A3996 14.132 9.938 45.800 1.00 0.00 H +HETATM12674 H2 HOH A3996 15.513 10.048 46.410 1.00 0.00 H +HETATM12675 O HOH A3997 13.219 10.127 40.422 1.00 0.00 O +HETATM12676 H1 HOH A3997 12.572 10.164 39.718 1.00 0.00 H +HETATM12677 H2 HOH A3997 12.710 9.918 41.205 1.00 0.00 H +HETATM12678 O HOH A3998 11.606 7.962 48.623 1.00 0.00 O +HETATM12679 H1 HOH A3998 11.508 8.799 49.078 1.00 0.00 H +HETATM12680 H2 HOH A3998 11.060 8.050 47.841 1.00 0.00 H +HETATM12681 O HOH A3999 4.921 10.484 42.885 1.00 0.00 O +HETATM12682 H1 HOH A3999 4.005 10.211 42.948 1.00 0.00 H +HETATM12683 H2 HOH A3999 5.407 9.796 43.340 1.00 0.00 H +HETATM12684 O HOH A4000 5.536 13.170 43.104 1.00 0.00 O +HETATM12685 H1 HOH A4000 5.247 12.258 43.078 1.00 0.00 H +HETATM12686 H2 HOH A4000 6.129 13.212 43.853 1.00 0.00 H +HETATM12687 O HOH A4001 4.839 5.821 48.221 1.00 0.00 O +HETATM12688 H1 HOH A4001 4.820 6.105 47.307 1.00 0.00 H +HETATM12689 H2 HOH A4001 4.235 6.415 48.668 1.00 0.00 H +HETATM12690 O HOH A4002 13.030 15.811 49.799 1.00 0.00 O +HETATM12691 H1 HOH A4002 12.337 16.160 49.238 1.00 0.00 H +HETATM12692 H2 HOH A4002 12.609 15.686 50.649 1.00 0.00 H +HETATM12693 O HOH A4003 1.391 13.325 51.326 1.00 0.00 O +HETATM12694 H1 HOH A4003 1.822 14.080 50.925 1.00 0.00 H +HETATM12695 H2 HOH A4003 0.457 13.533 51.286 1.00 0.00 H +HETATM12696 O HOH A4004 11.791 10.573 37.951 1.00 0.00 O +HETATM12697 H1 HOH A4004 12.228 9.824 37.545 1.00 0.00 H +HETATM12698 H2 HOH A4004 12.268 11.335 37.624 1.00 0.00 H +HETATM12699 O HOH A4005 9.380 14.688 41.569 1.00 0.00 O +HETATM12700 H1 HOH A4005 9.923 15.476 41.573 1.00 0.00 H +HETATM12701 H2 HOH A4005 9.973 13.987 41.839 1.00 0.00 H +HETATM12702 O HOH A4006 3.349 15.153 50.193 1.00 0.00 O +HETATM12703 H1 HOH A4006 3.362 16.052 49.866 1.00 0.00 H +HETATM12704 H2 HOH A4006 3.845 14.654 49.543 1.00 0.00 H +HETATM12705 O HOH A4007 18.223 14.963 53.451 1.00 0.00 O +HETATM12706 H1 HOH A4007 18.820 15.519 53.952 1.00 0.00 H +HETATM12707 H2 HOH A4007 18.092 15.434 52.627 1.00 0.00 H +HETATM12708 O HOH A4008 15.818 12.980 49.964 1.00 0.00 O +HETATM12709 H1 HOH A4008 16.710 12.635 49.952 1.00 0.00 H +HETATM12710 H2 HOH A4008 15.295 12.308 49.527 1.00 0.00 H +HETATM12711 O HOH A4009 8.385 16.789 49.569 1.00 0.00 O +HETATM12712 H1 HOH A4009 8.820 17.212 50.309 1.00 0.00 H +HETATM12713 H2 HOH A4009 7.618 17.335 49.398 1.00 0.00 H +HETATM12714 O HOH A4010 10.214 16.088 38.868 1.00 0.00 O +HETATM12715 H1 HOH A4010 11.005 16.602 39.035 1.00 0.00 H +HETATM12716 H2 HOH A4010 10.523 15.184 38.812 1.00 0.00 H +HETATM12717 O HOH A4011 4.512 15.358 41.723 1.00 0.00 O +HETATM12718 H1 HOH A4011 3.989 15.001 41.005 1.00 0.00 H +HETATM12719 H2 HOH A4011 4.698 14.605 42.283 1.00 0.00 H +HETATM12720 O HOH A4012 11.810 13.892 38.866 1.00 0.00 O +HETATM12721 H1 HOH A4012 12.321 13.537 38.138 1.00 0.00 H +HETATM12722 H2 HOH A4012 12.273 13.597 39.650 1.00 0.00 H +HETATM12723 O HOH A4013 11.581 16.521 42.369 1.00 0.00 O +HETATM12724 H1 HOH A4013 11.258 17.422 42.400 1.00 0.00 H +HETATM12725 H2 HOH A4013 12.528 16.609 42.267 1.00 0.00 H +HETATM12726 O HOH A4014 13.543 5.327 52.486 1.00 0.00 O +HETATM12727 H1 HOH A4014 13.876 6.144 52.112 1.00 0.00 H +HETATM12728 H2 HOH A4014 13.604 4.694 51.770 1.00 0.00 H +HETATM12729 O HOH A4015 7.221 5.650 49.484 1.00 0.00 O +HETATM12730 H1 HOH A4015 6.900 5.786 50.375 1.00 0.00 H +HETATM12731 H2 HOH A4015 6.430 5.508 48.964 1.00 0.00 H +HETATM12732 O HOH A4016 11.481 5.329 49.408 1.00 0.00 O +HETATM12733 H1 HOH A4016 11.066 5.340 50.270 1.00 0.00 H +HETATM12734 H2 HOH A4016 11.528 6.250 49.153 1.00 0.00 H +HETATM12735 O HOH A4017 10.089 7.955 52.652 1.00 0.00 O +HETATM12736 H1 HOH A4017 10.152 7.025 52.433 1.00 0.00 H +HETATM12737 H2 HOH A4017 10.993 8.268 52.632 1.00 0.00 H +HETATM12738 O HOH A4018 10.304 7.047 40.833 1.00 0.00 O +HETATM12739 H1 HOH A4018 9.649 7.724 40.668 1.00 0.00 H +HETATM12740 H2 HOH A4018 10.861 7.057 40.054 1.00 0.00 H +HETATM12741 O HOH A4019 5.820 9.051 52.527 1.00 0.00 O +HETATM12742 H1 HOH A4019 5.868 8.187 52.119 1.00 0.00 H +HETATM12743 H2 HOH A4019 6.604 9.101 53.075 1.00 0.00 H +HETATM12744 O HOH A4020 9.616 6.064 43.282 1.00 0.00 O +HETATM12745 H1 HOH A4020 9.965 6.205 42.402 1.00 0.00 H +HETATM12746 H2 HOH A4020 10.391 5.978 43.837 1.00 0.00 H +HETATM12747 O HOH A4021 9.226 4.129 53.947 1.00 0.00 O +HETATM12748 H1 HOH A4021 8.379 3.713 54.108 1.00 0.00 H +HETATM12749 H2 HOH A4021 9.466 4.517 54.788 1.00 0.00 H +HETATM12750 O HOH A4022 10.273 8.596 46.325 1.00 0.00 O +HETATM12751 H1 HOH A4022 9.341 8.784 46.216 1.00 0.00 H +HETATM12752 H2 HOH A4022 10.706 9.439 46.191 1.00 0.00 H +HETATM12753 O HOH A4023 5.226 6.199 45.459 1.00 0.00 O +HETATM12754 H1 HOH A4023 4.813 5.422 45.082 1.00 0.00 H +HETATM12755 H2 HOH A4023 6.157 5.982 45.496 1.00 0.00 H +HETATM12756 O HOH A4024 7.433 6.189 39.349 1.00 0.00 O +HETATM12757 H1 HOH A4024 7.330 6.415 40.273 1.00 0.00 H +HETATM12758 H2 HOH A4024 6.981 6.890 38.879 1.00 0.00 H +HETATM12759 O HOH A4025 6.207 7.713 37.367 1.00 0.00 O +HETATM12760 H1 HOH A4025 5.674 7.061 36.912 1.00 0.00 H +HETATM12761 H2 HOH A4025 6.874 7.964 36.729 1.00 0.00 H +HETATM12762 O HOH A4026 7.562 9.499 46.314 1.00 0.00 O +HETATM12763 H1 HOH A4026 7.503 8.987 47.121 1.00 0.00 H +HETATM12764 H2 HOH A4026 7.047 10.286 46.492 1.00 0.00 H +HETATM12765 O HOH A4027 3.591 7.689 49.959 1.00 0.00 O +HETATM12766 H1 HOH A4027 2.900 8.122 50.461 1.00 0.00 H +HETATM12767 H2 HOH A4027 3.993 8.392 49.449 1.00 0.00 H +HETATM12768 O HOH A4028 13.692 11.245 44.323 1.00 0.00 O +HETATM12769 H1 HOH A4028 13.152 10.786 43.680 1.00 0.00 H +HETATM12770 H2 HOH A4028 14.560 11.285 43.922 1.00 0.00 H +HETATM12771 O HOH A4029 6.800 11.056 50.918 1.00 0.00 O +HETATM12772 H1 HOH A4029 7.534 10.497 50.663 1.00 0.00 H +HETATM12773 H2 HOH A4029 6.227 10.483 51.427 1.00 0.00 H +HETATM12774 O HOH A4030 11.900 7.118 38.600 1.00 0.00 O +HETATM12775 H1 HOH A4030 12.406 7.607 37.951 1.00 0.00 H +HETATM12776 H2 HOH A4030 12.556 6.636 39.103 1.00 0.00 H +HETATM12777 O HOH A4031 8.341 12.777 38.438 1.00 0.00 O +HETATM12778 H1 HOH A4031 8.233 13.473 37.790 1.00 0.00 H +HETATM12779 H2 HOH A4031 7.780 13.039 39.168 1.00 0.00 H +HETATM12780 O HOH A4032 3.114 9.241 53.197 1.00 0.00 O +HETATM12781 H1 HOH A4032 3.001 10.127 52.853 1.00 0.00 H +HETATM12782 H2 HOH A4032 4.038 9.042 53.049 1.00 0.00 H +HETATM12783 O HOH A4033 8.385 13.053 51.789 1.00 0.00 O +HETATM12784 H1 HOH A4033 7.817 12.403 51.375 1.00 0.00 H +HETATM12785 H2 HOH A4033 7.801 13.548 52.364 1.00 0.00 H +HETATM12786 O HOH A4034 13.399 8.615 36.849 1.00 0.00 O +HETATM12787 H1 HOH A4034 13.349 8.320 35.940 1.00 0.00 H +HETATM12788 H2 HOH A4034 14.230 9.087 36.901 1.00 0.00 H +HETATM12789 O HOH A4035 14.187 11.206 48.815 1.00 0.00 O +HETATM12790 H1 HOH A4035 13.392 11.664 48.541 1.00 0.00 H +HETATM12791 H2 HOH A4035 14.373 10.600 48.098 1.00 0.00 H +HETATM12792 O HOH A4036 14.750 15.109 40.148 1.00 0.00 O +HETATM12793 H1 HOH A4036 14.336 14.305 40.462 1.00 0.00 H +HETATM12794 H2 HOH A4036 14.105 15.495 39.555 1.00 0.00 H +HETATM12795 O HOH A4037 10.931 12.515 42.341 1.00 0.00 O +HETATM12796 H1 HOH A4037 10.696 12.096 41.513 1.00 0.00 H +HETATM12797 H2 HOH A4037 10.396 12.065 42.996 1.00 0.00 H +HETATM12798 O HOH A4038 7.134 13.346 40.846 1.00 0.00 O +HETATM12799 H1 HOH A4038 6.520 13.459 41.572 1.00 0.00 H +HETATM12800 H2 HOH A4038 7.877 13.905 41.072 1.00 0.00 H +HETATM12801 O HOH A4039 6.328 10.706 40.534 1.00 0.00 O +HETATM12802 H1 HOH A4039 6.609 11.621 40.527 1.00 0.00 H +HETATM12803 H2 HOH A4039 5.818 10.618 41.340 1.00 0.00 H +HETATM12804 O HOH A4040 7.678 14.784 47.828 1.00 0.00 O +HETATM12805 H1 HOH A4040 7.969 15.303 48.578 1.00 0.00 H +HETATM12806 H2 HOH A4040 8.473 14.357 47.509 1.00 0.00 H +HETATM12807 O HOH A4041 9.805 13.795 46.468 1.00 0.00 O +HETATM12808 H1 HOH A4041 10.484 13.395 47.011 1.00 0.00 H +HETATM12809 H2 HOH A4041 10.264 14.069 45.674 1.00 0.00 H +HETATM12810 O HOH A4042 15.059 13.888 35.347 1.00 0.00 O +HETATM12811 H1 HOH A4042 15.975 13.615 35.312 1.00 0.00 H +HETATM12812 H2 HOH A4042 14.646 13.439 34.609 1.00 0.00 H +HETATM12813 O HOH A4043 10.675 13.663 50.332 1.00 0.00 O +HETATM12814 H1 HOH A4043 11.026 14.325 50.926 1.00 0.00 H +HETATM12815 H2 HOH A4043 9.827 13.428 50.709 1.00 0.00 H +HETATM12816 O HOH A4044 13.507 12.575 37.213 1.00 0.00 O +HETATM12817 H1 HOH A4044 13.950 13.141 36.580 1.00 0.00 H +HETATM12818 H2 HOH A4044 14.169 11.929 37.460 1.00 0.00 H +HETATM12819 O HOH A4045 6.348 13.896 53.454 1.00 0.00 O +HETATM12820 H1 HOH A4045 5.842 13.177 53.833 1.00 0.00 H +HETATM12821 H2 HOH A4045 5.689 14.529 53.170 1.00 0.00 H +HETATM12822 O HOH A4046 4.152 14.430 37.062 1.00 0.00 O +HETATM12823 H1 HOH A4046 3.832 14.645 36.186 1.00 0.00 H +HETATM12824 H2 HOH A4046 4.435 13.518 36.996 1.00 0.00 H +HETATM12825 O HOH A4047 9.230 5.198 47.656 1.00 0.00 O +HETATM12826 H1 HOH A4047 10.052 5.048 48.122 1.00 0.00 H +HETATM12827 H2 HOH A4047 8.572 5.275 48.347 1.00 0.00 H +HETATM12828 O HOH A4048 14.313 3.115 40.006 1.00 0.00 O +HETATM12829 H1 HOH A4048 14.347 2.559 39.227 1.00 0.00 H +HETATM12830 H2 HOH A4048 13.748 2.640 40.615 1.00 0.00 H +HETATM12831 O HOH A4049 7.799 14.653 36.563 1.00 0.00 O +HETATM12832 H1 HOH A4049 7.241 14.206 35.926 1.00 0.00 H +HETATM12833 H2 HOH A4049 7.715 15.581 36.343 1.00 0.00 H +HETATM12834 O HOH A4050 7.146 6.814 42.036 1.00 0.00 O +HETATM12835 H1 HOH A4050 6.748 7.396 42.684 1.00 0.00 H +HETATM12836 H2 HOH A4050 7.842 6.363 42.514 1.00 0.00 H +HETATM12837 O HOH A4051 7.373 8.302 48.720 1.00 0.00 O +HETATM12838 H1 HOH A4051 7.956 8.659 49.391 1.00 0.00 H +HETATM12839 H2 HOH A4051 7.358 7.361 48.892 1.00 0.00 H +HETATM12840 O HOH A4052 6.680 16.883 42.373 1.00 0.00 O +HETATM12841 H1 HOH A4052 7.121 16.919 41.524 1.00 0.00 H +HETATM12842 H2 HOH A4052 5.918 16.323 42.223 1.00 0.00 H +HETATM12843 O HOH A4053 6.688 4.127 37.717 1.00 0.00 O +HETATM12844 H1 HOH A4053 6.988 4.808 38.319 1.00 0.00 H +HETATM12845 H2 HOH A4053 6.879 3.305 38.170 1.00 0.00 H +HETATM12846 O HOH A4054 13.961 4.205 49.986 1.00 0.00 O +HETATM12847 H1 HOH A4054 14.467 4.306 49.180 1.00 0.00 H +HETATM12848 H2 HOH A4054 13.063 4.422 49.734 1.00 0.00 H +HETATM12849 O HOH A4055 12.100 9.556 42.829 1.00 0.00 O +HETATM12850 H1 HOH A4055 11.193 9.286 42.968 1.00 0.00 H +HETATM12851 H2 HOH A4055 12.622 8.860 43.229 1.00 0.00 H +HETATM12852 O HOH A4056 2.202 9.663 37.363 1.00 0.00 O +HETATM12853 H1 HOH A4056 3.008 9.721 37.876 1.00 0.00 H +HETATM12854 H2 HOH A4056 2.490 9.751 36.454 1.00 0.00 H +HETATM12855 O HOH A4057 14.515 16.106 44.928 1.00 0.00 O +HETATM12856 H1 HOH A4057 13.968 16.849 45.185 1.00 0.00 H +HETATM12857 H2 HOH A4057 14.644 16.219 43.987 1.00 0.00 H +HETATM12858 O HOH A4058 5.702 16.524 38.040 1.00 0.00 O +HETATM12859 H1 HOH A4058 6.099 16.861 37.237 1.00 0.00 H +HETATM12860 H2 HOH A4058 5.193 15.765 37.756 1.00 0.00 H +HETATM12861 O HOH A4059 10.477 11.736 53.002 1.00 0.00 O +HETATM12862 H1 HOH A4059 9.747 12.205 52.598 1.00 0.00 H +HETATM12863 H2 HOH A4059 10.156 11.494 53.870 1.00 0.00 H +HETATM12864 O HOH A4060 11.644 15.450 52.188 1.00 0.00 O +HETATM12865 H1 HOH A4060 11.414 16.310 52.539 1.00 0.00 H +HETATM12866 H2 HOH A4060 11.943 14.952 52.949 1.00 0.00 H +HETATM12867 O HOH A4061 12.505 17.523 39.012 1.00 0.00 O +HETATM12868 H1 HOH A4061 13.222 17.641 38.389 1.00 0.00 H +HETATM12869 H2 HOH A4061 12.355 18.397 39.373 1.00 0.00 H +HETATM12870 O HOH A4062 4.825 11.815 36.543 1.00 0.00 O +HETATM12871 H1 HOH A4062 4.939 11.238 37.298 1.00 0.00 H +HETATM12872 H2 HOH A4062 4.302 11.304 35.926 1.00 0.00 H +HETATM12873 O HOH A4063 3.438 11.799 52.251 1.00 0.00 O +HETATM12874 H1 HOH A4063 2.662 12.302 52.007 1.00 0.00 H +HETATM12875 H2 HOH A4063 4.022 11.878 51.497 1.00 0.00 H +HETATM12876 O HOH A4064 9.178 10.620 36.933 1.00 0.00 O +HETATM12877 H1 HOH A4064 8.768 11.332 37.424 1.00 0.00 H +HETATM12878 H2 HOH A4064 10.040 10.517 37.335 1.00 0.00 H +HETATM12879 O HOH A4065 14.436 13.717 52.131 1.00 0.00 O +HETATM12880 H1 HOH A4065 14.876 13.478 51.315 1.00 0.00 H +HETATM12881 H2 HOH A4065 14.599 14.656 52.224 1.00 0.00 H +HETATM12882 O HOH A4066 4.816 9.821 38.433 1.00 0.00 O +HETATM12883 H1 HOH A4066 5.330 10.099 39.191 1.00 0.00 H +HETATM12884 H2 HOH A4066 5.289 9.064 38.087 1.00 0.00 H +HETATM12885 O HOH A4067 8.075 8.566 35.512 1.00 0.00 O +HETATM12886 H1 HOH A4067 8.819 8.149 35.076 1.00 0.00 H +HETATM12887 H2 HOH A4067 8.464 9.275 36.024 1.00 0.00 H +HETATM12888 O HOH A4068 12.872 11.397 51.911 1.00 0.00 O +HETATM12889 H1 HOH A4068 13.260 12.270 51.856 1.00 0.00 H +HETATM12890 H2 HOH A4068 12.021 11.538 52.325 1.00 0.00 H +HETATM12891 O HOH A4069 12.708 8.713 52.390 1.00 0.00 O +HETATM12892 H1 HOH A4069 13.357 8.263 51.848 1.00 0.00 H +HETATM12893 H2 HOH A4069 12.799 9.636 52.155 1.00 0.00 H +HETATM12894 O HOH A4070 4.927 9.537 48.507 1.00 0.00 O +HETATM12895 H1 HOH A4070 5.782 9.119 48.609 1.00 0.00 H +HETATM12896 H2 HOH A4070 5.107 10.329 48.001 1.00 0.00 H +HETATM12897 O HOH A4071 8.970 9.391 50.615 1.00 0.00 O +HETATM12898 H1 HOH A4071 9.262 8.878 51.369 1.00 0.00 H +HETATM12899 H2 HOH A4071 9.763 9.825 50.299 1.00 0.00 H +HETATM12900 O HOH A4072 11.304 10.498 49.738 1.00 0.00 O +HETATM12901 H1 HOH A4072 11.192 11.292 49.216 1.00 0.00 H +HETATM12902 H2 HOH A4072 11.932 10.744 50.417 1.00 0.00 H +HETATM12903 O HOH A4073 4.789 5.519 36.322 1.00 0.00 O +HETATM12904 H1 HOH A4073 5.391 4.940 36.789 1.00 0.00 H +HETATM12905 H2 HOH A4073 3.920 5.257 36.627 1.00 0.00 H +HETATM12906 O HOH A4074 3.656 17.635 49.032 1.00 0.00 O +HETATM12907 H1 HOH A4074 2.980 18.289 48.856 1.00 0.00 H +HETATM12908 H2 HOH A4074 4.025 17.433 48.172 1.00 0.00 H +HETATM12909 O HOH A4075 5.558 6.497 51.566 1.00 0.00 O +HETATM12910 H1 HOH A4075 5.121 6.325 52.400 1.00 0.00 H +HETATM12911 H2 HOH A4075 4.846 6.716 50.964 1.00 0.00 H +HETATM12912 O HOH A4076 10.714 5.363 52.051 1.00 0.00 O +HETATM12913 H1 HOH A4076 10.134 4.846 52.611 1.00 0.00 H +HETATM12914 H2 HOH A4076 11.591 5.193 52.393 1.00 0.00 H +HETATM12915 O HOH A4077 6.232 18.537 49.685 1.00 0.00 O +HETATM12916 H1 HOH A4077 6.413 18.778 50.593 1.00 0.00 H +HETATM12917 H2 HOH A4077 5.346 18.175 49.706 1.00 0.00 H +HETATM12918 O HOH A4078 7.782 16.975 39.871 1.00 0.00 O +HETATM12919 H1 HOH A4078 8.578 16.540 39.567 1.00 0.00 H +HETATM12920 H2 HOH A4078 7.110 16.711 39.242 1.00 0.00 H +HETATM12921 O HOH A4079 3.082 14.466 39.590 1.00 0.00 O +HETATM12922 H1 HOH A4079 2.193 14.158 39.411 1.00 0.00 H +HETATM12923 H2 HOH A4079 3.501 14.501 38.730 1.00 0.00 H +HETATM12924 O HOH A4080 15.709 15.636 49.364 1.00 0.00 O +HETATM12925 H1 HOH A4080 14.775 15.779 49.520 1.00 0.00 H +HETATM12926 H2 HOH A4080 15.825 14.691 49.459 1.00 0.00 H +HETATM12927 O HOH A4081 17.838 13.525 35.167 1.00 0.00 O +HETATM12928 H1 HOH A4081 17.797 14.255 34.550 1.00 0.00 H +HETATM12929 H2 HOH A4081 18.756 13.489 35.435 1.00 0.00 H +HETATM12930 O HOH A4082 15.295 10.682 37.946 1.00 0.00 O +HETATM12931 H1 HOH A4082 16.104 11.189 37.877 1.00 0.00 H +HETATM12932 H2 HOH A4082 15.520 9.949 38.519 1.00 0.00 H +HETATM12933 O HOH A4083 16.172 11.066 43.160 1.00 0.00 O +HETATM12934 H1 HOH A4083 16.355 10.226 42.739 1.00 0.00 H +HETATM12935 H2 HOH A4083 16.722 11.694 42.690 1.00 0.00 H +HETATM12936 O HOH A4084 11.933 12.797 48.046 1.00 0.00 O +HETATM12937 H1 HOH A4084 11.661 13.317 48.802 1.00 0.00 H +HETATM12938 H2 HOH A4084 12.585 13.340 47.604 1.00 0.00 H +HETATM12939 O HOH A4085 17.155 10.835 34.771 1.00 0.00 O +HETATM12940 H1 HOH A4085 17.603 10.577 33.965 1.00 0.00 H +HETATM12941 H2 HOH A4085 17.371 11.761 34.879 1.00 0.00 H +HETATM12942 O HOH A4086 15.057 8.247 39.822 1.00 0.00 O +HETATM12943 H1 HOH A4086 14.536 7.454 39.942 1.00 0.00 H +HETATM12944 H2 HOH A4086 14.454 8.963 40.022 1.00 0.00 H +HETATM12945 O HOH A4087 14.616 7.380 50.965 1.00 0.00 O +HETATM12946 H1 HOH A4087 14.453 7.323 50.023 1.00 0.00 H +HETATM12947 H2 HOH A4087 15.512 7.707 51.034 1.00 0.00 H +HETATM12948 O HOH A4088 13.754 7.765 44.012 1.00 0.00 O +HETATM12949 H1 HOH A4088 13.906 6.974 43.495 1.00 0.00 H +HETATM12950 H2 HOH A4088 14.612 7.978 44.381 1.00 0.00 H +HETATM12951 O HOH A4089 14.274 7.516 48.209 1.00 0.00 O +HETATM12952 H1 HOH A4089 13.325 7.601 48.303 1.00 0.00 H +HETATM12953 H2 HOH A4089 14.522 8.232 47.624 1.00 0.00 H +HETATM12954 O HOH A4090 13.712 5.872 40.188 1.00 0.00 O +HETATM12955 H1 HOH A4090 13.792 5.835 41.142 1.00 0.00 H +HETATM12956 H2 HOH A4090 13.878 4.975 39.899 1.00 0.00 H +HETATM12957 O HOH A4091 14.450 5.429 42.779 1.00 0.00 O +HETATM12958 H1 HOH A4091 14.316 5.033 43.640 1.00 0.00 H +HETATM12959 H2 HOH A4091 15.324 5.140 42.516 1.00 0.00 H +HETATM12960 O HOH A4092 16.517 4.522 40.971 1.00 0.00 O +HETATM12961 H1 HOH A4092 15.847 3.879 40.740 1.00 0.00 H +HETATM12962 H2 HOH A4092 16.539 5.123 40.226 1.00 0.00 H +HETATM12963 O HOH A4093 14.327 16.904 42.191 1.00 0.00 O +HETATM12964 H1 HOH A4093 14.671 16.298 41.536 1.00 0.00 H +HETATM12965 H2 HOH A4093 14.473 17.772 41.815 1.00 0.00 H +HETATM12966 O HOH A4094 4.966 14.437 47.915 1.00 0.00 O +HETATM12967 H1 HOH A4094 4.713 15.184 47.372 1.00 0.00 H +HETATM12968 H2 HOH A4094 5.920 14.492 47.967 1.00 0.00 H +HETATM12969 O HOH A4095 15.668 17.335 47.222 1.00 0.00 O +HETATM12970 H1 HOH A4095 15.361 16.859 46.450 1.00 0.00 H +HETATM12971 H2 HOH A4095 15.765 16.662 47.895 1.00 0.00 H +HETATM12972 O HOH A4096 12.983 18.195 45.540 1.00 0.00 O +HETATM12973 H1 HOH A4096 12.832 19.054 45.146 1.00 0.00 H +HETATM12974 H2 HOH A4096 12.106 17.843 45.692 1.00 0.00 H +HETATM12975 O HOH A4097 4.836 17.064 46.651 1.00 0.00 O +HETATM12976 H1 HOH A4097 4.642 17.406 45.778 1.00 0.00 H +HETATM12977 H2 HOH A4097 5.778 17.200 46.757 1.00 0.00 H +HETATM12978 O HOH A4098 7.564 17.248 46.511 1.00 0.00 O +HETATM12979 H1 HOH A4098 7.904 17.309 45.619 1.00 0.00 H +HETATM12980 H2 HOH A4098 7.717 16.338 46.765 1.00 0.00 H +HETATM12981 O HOH A4099 4.870 18.254 53.177 1.00 0.00 O +HETATM12982 H1 HOH A4099 5.005 18.202 54.124 1.00 0.00 H +HETATM12983 H2 HOH A4099 5.713 18.547 52.831 1.00 0.00 H +HETATM12984 O HOH A4100 4.433 17.793 40.155 1.00 0.00 O +HETATM12985 H1 HOH A4100 4.776 17.327 39.392 1.00 0.00 H +HETATM12986 H2 HOH A4100 4.274 17.106 40.803 1.00 0.00 H +HETATM12987 O HOH A4101 15.236 16.239 52.586 1.00 0.00 O +HETATM12988 H1 HOH A4101 16.101 16.338 52.188 1.00 0.00 H +HETATM12989 H2 HOH A4101 15.309 16.683 53.431 1.00 0.00 H +HETATM12990 O HOH A4102 10.057 7.769 23.963 1.00 0.00 O +HETATM12991 H1 HOH A4102 10.112 6.916 23.534 1.00 0.00 H +HETATM12992 H2 HOH A4102 9.408 8.253 23.453 1.00 0.00 H +HETATM12993 O HOH A4103 9.997 10.575 25.971 1.00 0.00 O +HETATM12994 H1 HOH A4103 10.544 11.189 26.460 1.00 0.00 H +HETATM12995 H2 HOH A4103 9.885 9.831 26.563 1.00 0.00 H +HETATM12996 O HOH A4104 11.373 14.313 23.408 1.00 0.00 O +HETATM12997 H1 HOH A4104 11.337 13.366 23.544 1.00 0.00 H +HETATM12998 H2 HOH A4104 12.077 14.611 23.985 1.00 0.00 H +HETATM12999 O HOH A4105 9.370 17.194 25.201 1.00 0.00 O +HETATM13000 H1 HOH A4105 9.925 17.504 24.485 1.00 0.00 H +HETATM13001 H2 HOH A4105 8.889 17.971 25.485 1.00 0.00 H +HETATM13002 O HOH A4106 8.215 14.630 25.282 1.00 0.00 O +HETATM13003 H1 HOH A4106 8.760 14.329 26.009 1.00 0.00 H +HETATM13004 H2 HOH A4106 8.482 15.539 25.143 1.00 0.00 H +HETATM13005 O HOH A4107 8.378 6.342 27.487 1.00 0.00 O +HETATM13006 H1 HOH A4107 8.415 5.948 28.358 1.00 0.00 H +HETATM13007 H2 HOH A4107 9.174 6.038 27.051 1.00 0.00 H +HETATM13008 O HOH A4108 7.425 10.416 25.080 1.00 0.00 O +HETATM13009 H1 HOH A4108 8.346 10.550 25.304 1.00 0.00 H +HETATM13010 H2 HOH A4108 7.213 9.556 25.443 1.00 0.00 H +HETATM13011 O HOH A4109 14.718 5.816 27.276 1.00 0.00 O +HETATM13012 H1 HOH A4109 14.149 6.583 27.329 1.00 0.00 H +HETATM13013 H2 HOH A4109 15.445 6.094 26.719 1.00 0.00 H +HETATM13014 O HOH A4110 9.687 11.115 21.465 1.00 0.00 O +HETATM13015 H1 HOH A4110 10.249 10.950 20.708 1.00 0.00 H +HETATM13016 H2 HOH A4110 9.324 11.987 21.309 1.00 0.00 H +HETATM13017 O HOH A4111 5.348 11.594 28.072 1.00 0.00 O +HETATM13018 H1 HOH A4111 4.964 10.816 27.669 1.00 0.00 H +HETATM13019 H2 HOH A4111 5.554 12.169 27.334 1.00 0.00 H +HETATM13020 O HOH A4112 10.958 6.429 26.248 1.00 0.00 O +HETATM13021 H1 HOH A4112 10.574 6.912 25.516 1.00 0.00 H +HETATM13022 H2 HOH A4112 11.609 7.028 26.614 1.00 0.00 H +HETATM13023 O HOH A4113 13.981 14.371 29.475 1.00 0.00 O +HETATM13024 H1 HOH A4113 13.290 15.020 29.605 1.00 0.00 H +HETATM13025 H2 HOH A4113 14.440 14.663 28.688 1.00 0.00 H +HETATM13026 O HOH A4114 12.874 4.619 25.457 1.00 0.00 O +HETATM13027 H1 HOH A4114 12.104 5.089 25.777 1.00 0.00 H +HETATM13028 H2 HOH A4114 13.517 4.706 26.160 1.00 0.00 H +HETATM13029 O HOH A4115 11.458 16.197 26.679 1.00 0.00 O +HETATM13030 H1 HOH A4115 12.125 16.003 26.020 1.00 0.00 H +HETATM13031 H2 HOH A4115 10.758 16.630 26.191 1.00 0.00 H +HETATM13032 O HOH A4116 14.170 13.260 20.860 1.00 0.00 O +HETATM13033 H1 HOH A4116 13.868 12.465 21.299 1.00 0.00 H +HETATM13034 H2 HOH A4116 13.845 13.177 19.964 1.00 0.00 H +HETATM13035 O HOH A4117 11.765 12.015 27.418 1.00 0.00 O +HETATM13036 H1 HOH A4117 12.567 11.677 27.020 1.00 0.00 H +HETATM13037 H2 HOH A4117 11.952 12.034 28.356 1.00 0.00 H +HETATM13038 O HOH A4118 8.291 8.856 21.867 1.00 0.00 O +HETATM13039 H1 HOH A4118 7.475 9.115 21.437 1.00 0.00 H +HETATM13040 H2 HOH A4118 8.843 9.637 21.824 1.00 0.00 H +HETATM13041 O HOH A4119 7.137 5.665 19.095 1.00 0.00 O +HETATM13042 H1 HOH A4119 6.450 6.132 19.570 1.00 0.00 H +HETATM13043 H2 HOH A4119 7.954 6.004 19.461 1.00 0.00 H +HETATM13044 O HOH A4120 15.625 10.948 28.079 1.00 0.00 O +HETATM13045 H1 HOH A4120 14.964 10.829 27.397 1.00 0.00 H +HETATM13046 H2 HOH A4120 16.227 11.598 27.717 1.00 0.00 H +HETATM13047 O HOH A4121 13.451 11.035 22.341 1.00 0.00 O +HETATM13048 H1 HOH A4121 12.657 11.191 22.851 1.00 0.00 H +HETATM13049 H2 HOH A4121 14.165 11.159 22.966 1.00 0.00 H +HETATM13050 O HOH A4122 11.513 7.832 29.561 1.00 0.00 O +HETATM13051 H1 HOH A4122 11.584 8.509 30.234 1.00 0.00 H +HETATM13052 H2 HOH A4122 10.773 8.109 29.020 1.00 0.00 H +HETATM13053 O HOH A4123 5.259 10.344 23.398 1.00 0.00 O +HETATM13054 H1 HOH A4123 5.049 9.427 23.575 1.00 0.00 H +HETATM13055 H2 HOH A4123 6.020 10.526 23.948 1.00 0.00 H +HETATM13056 O HOH A4124 6.204 12.795 25.712 1.00 0.00 O +HETATM13057 H1 HOH A4124 6.691 11.999 25.498 1.00 0.00 H +HETATM13058 H2 HOH A4124 6.845 13.500 25.618 1.00 0.00 H +HETATM13059 O HOH A4125 4.418 9.004 27.282 1.00 0.00 O +HETATM13060 H1 HOH A4125 3.550 8.797 26.936 1.00 0.00 H +HETATM13061 H2 HOH A4125 4.319 8.938 28.232 1.00 0.00 H +HETATM13062 O HOH A4126 12.002 16.215 29.396 1.00 0.00 O +HETATM13063 H1 HOH A4126 11.889 16.322 28.452 1.00 0.00 H +HETATM13064 H2 HOH A4126 12.016 17.109 29.738 1.00 0.00 H +HETATM13065 O HOH A4127 0.990 13.889 33.229 1.00 0.00 O +HETATM13066 H1 HOH A4127 0.184 13.764 33.729 1.00 0.00 H +HETATM13067 H2 HOH A4127 0.722 14.402 32.467 1.00 0.00 H +HETATM13068 O HOH A4128 11.389 10.048 19.493 1.00 0.00 O +HETATM13069 H1 HOH A4128 11.464 9.101 19.616 1.00 0.00 H +HETATM13070 H2 HOH A4128 12.295 10.356 19.448 1.00 0.00 H +HETATM13071 O HOH A4129 8.607 13.773 22.581 1.00 0.00 O +HETATM13072 H1 HOH A4129 9.509 14.091 22.626 1.00 0.00 H +HETATM13073 H2 HOH A4129 8.232 13.996 23.433 1.00 0.00 H +HETATM13074 O HOH A4130 3.511 14.623 34.370 1.00 0.00 O +HETATM13075 H1 HOH A4130 3.886 15.176 33.685 1.00 0.00 H +HETATM13076 H2 HOH A4130 2.656 14.362 34.026 1.00 0.00 H +HETATM13077 O HOH A4131 17.947 15.575 33.266 1.00 0.00 O +HETATM13078 H1 HOH A4131 18.365 16.435 33.309 1.00 0.00 H +HETATM13079 H2 HOH A4131 17.725 15.463 32.342 1.00 0.00 H +HETATM13080 O HOH A4132 15.518 12.753 31.026 1.00 0.00 O +HETATM13081 H1 HOH A4132 14.988 13.334 30.481 1.00 0.00 H +HETATM13082 H2 HOH A4132 16.379 12.751 30.609 1.00 0.00 H +HETATM13083 O HOH A4133 11.647 17.826 31.962 1.00 0.00 O +HETATM13084 H1 HOH A4133 10.920 18.250 32.416 1.00 0.00 H +HETATM13085 H2 HOH A4133 11.775 17.002 32.431 1.00 0.00 H +HETATM13086 O HOH A4134 10.641 17.045 19.270 1.00 0.00 O +HETATM13087 H1 HOH A4134 10.978 16.838 20.142 1.00 0.00 H +HETATM13088 H2 HOH A4134 10.944 16.323 18.720 1.00 0.00 H +HETATM13089 O HOH A4135 5.358 15.832 22.703 1.00 0.00 O +HETATM13090 H1 HOH A4135 5.144 14.914 22.869 1.00 0.00 H +HETATM13091 H2 HOH A4135 4.659 16.141 22.127 1.00 0.00 H +HETATM13092 O HOH A4136 11.538 14.862 17.961 1.00 0.00 O +HETATM13093 H1 HOH A4136 11.044 14.447 17.254 1.00 0.00 H +HETATM13094 H2 HOH A4136 12.222 14.228 18.179 1.00 0.00 H +HETATM13095 O HOH A4137 11.712 16.367 21.657 1.00 0.00 O +HETATM13096 H1 HOH A4137 11.599 15.548 22.139 1.00 0.00 H +HETATM13097 H2 HOH A4137 11.595 17.051 22.317 1.00 0.00 H +HETATM13098 O HOH A4138 16.851 5.615 32.451 1.00 0.00 O +HETATM13099 H1 HOH A4138 16.292 6.388 32.528 1.00 0.00 H +HETATM13100 H2 HOH A4138 16.465 5.110 31.736 1.00 0.00 H +HETATM13101 O HOH A4139 6.215 5.577 31.308 1.00 0.00 O +HETATM13102 H1 HOH A4139 6.175 5.722 32.253 1.00 0.00 H +HETATM13103 H2 HOH A4139 5.430 5.066 31.111 1.00 0.00 H +HETATM13104 O HOH A4140 12.027 5.223 30.107 1.00 0.00 O +HETATM13105 H1 HOH A4140 11.881 6.153 29.934 1.00 0.00 H +HETATM13106 H2 HOH A4140 11.474 4.771 29.470 1.00 0.00 H +HETATM13107 O HOH A4141 10.241 7.625 33.957 1.00 0.00 O +HETATM13108 H1 HOH A4141 10.189 6.833 33.422 1.00 0.00 H +HETATM13109 H2 HOH A4141 11.168 7.701 34.184 1.00 0.00 H +HETATM13110 O HOH A4142 9.345 6.772 20.266 1.00 0.00 O +HETATM13111 H1 HOH A4142 9.057 7.495 20.824 1.00 0.00 H +HETATM13112 H2 HOH A4142 10.226 7.021 19.987 1.00 0.00 H +HETATM13113 O HOH A4143 5.867 8.908 33.962 1.00 0.00 O +HETATM13114 H1 HOH A4143 5.774 7.986 33.721 1.00 0.00 H +HETATM13115 H2 HOH A4143 6.627 8.928 34.543 1.00 0.00 H +HETATM13116 O HOH A4144 10.225 5.462 22.652 1.00 0.00 O +HETATM13117 H1 HOH A4144 9.923 5.494 21.744 1.00 0.00 H +HETATM13118 H2 HOH A4144 10.876 4.760 22.662 1.00 0.00 H +HETATM13119 O HOH A4145 8.121 5.068 35.446 1.00 0.00 O +HETATM13120 H1 HOH A4145 7.627 4.547 36.080 1.00 0.00 H +HETATM13121 H2 HOH A4145 8.767 5.537 35.974 1.00 0.00 H +HETATM13122 O HOH A4146 9.557 8.750 27.934 1.00 0.00 O +HETATM13123 H1 HOH A4146 8.906 9.331 28.328 1.00 0.00 H +HETATM13124 H2 HOH A4146 9.075 7.946 27.739 1.00 0.00 H +HETATM13125 O HOH A4147 6.655 7.948 26.003 1.00 0.00 O +HETATM13126 H1 HOH A4147 5.921 8.219 26.554 1.00 0.00 H +HETATM13127 H2 HOH A4147 7.148 7.333 26.547 1.00 0.00 H +HETATM13128 O HOH A4148 5.384 7.251 20.666 1.00 0.00 O +HETATM13129 H1 HOH A4148 5.546 7.163 21.606 1.00 0.00 H +HETATM13130 H2 HOH A4148 5.456 8.190 20.498 1.00 0.00 H +HETATM13131 O HOH A4149 5.350 8.614 16.909 1.00 0.00 O +HETATM13132 H1 HOH A4149 5.080 7.699 16.825 1.00 0.00 H +HETATM13133 H2 HOH A4149 6.305 8.588 16.856 1.00 0.00 H +HETATM13134 O HOH A4150 7.539 10.161 28.918 1.00 0.00 O +HETATM13135 H1 HOH A4150 7.129 9.557 29.537 1.00 0.00 H +HETATM13136 H2 HOH A4150 6.844 10.778 28.688 1.00 0.00 H +HETATM13137 O HOH A4151 4.186 9.036 29.945 1.00 0.00 O +HETATM13138 H1 HOH A4151 4.060 9.874 30.390 1.00 0.00 H +HETATM13139 H2 HOH A4151 5.000 8.690 30.312 1.00 0.00 H +HETATM13140 O HOH A4152 13.824 10.689 26.004 1.00 0.00 O +HETATM13141 H1 HOH A4152 14.473 11.041 25.395 1.00 0.00 H +HETATM13142 H2 HOH A4152 13.276 10.117 25.466 1.00 0.00 H +HETATM13143 O HOH A4153 6.896 10.898 32.254 1.00 0.00 O +HETATM13144 H1 HOH A4153 6.382 10.358 32.853 1.00 0.00 H +HETATM13145 H2 HOH A4153 7.651 10.354 32.028 1.00 0.00 H +HETATM13146 O HOH A4154 11.961 7.318 19.560 1.00 0.00 O +HETATM13147 H1 HOH A4154 12.626 7.547 18.911 1.00 0.00 H +HETATM13148 H2 HOH A4154 12.416 6.746 20.179 1.00 0.00 H +HETATM13149 O HOH A4155 8.400 12.499 18.623 1.00 0.00 O +HETATM13150 H1 HOH A4155 8.299 13.408 18.341 1.00 0.00 H +HETATM13151 H2 HOH A4155 7.812 12.414 19.374 1.00 0.00 H +HETATM13152 O HOH A4156 3.525 10.061 34.917 1.00 0.00 O +HETATM13153 H1 HOH A4156 3.147 10.545 34.183 1.00 0.00 H +HETATM13154 H2 HOH A4156 4.272 9.598 34.539 1.00 0.00 H +HETATM13155 O HOH A4157 8.446 12.996 33.227 1.00 0.00 O +HETATM13156 H1 HOH A4157 7.968 12.345 32.714 1.00 0.00 H +HETATM13157 H2 HOH A4157 7.781 13.394 33.789 1.00 0.00 H +HETATM13158 O HOH A4158 13.804 7.933 17.644 1.00 0.00 O +HETATM13159 H1 HOH A4158 13.325 7.832 16.822 1.00 0.00 H +HETATM13160 H2 HOH A4158 14.643 7.499 17.487 1.00 0.00 H +HETATM13161 O HOH A4159 15.137 9.944 30.614 1.00 0.00 O +HETATM13162 H1 HOH A4159 15.215 10.775 31.082 1.00 0.00 H +HETATM13163 H2 HOH A4159 15.224 10.179 29.691 1.00 0.00 H +HETATM13164 O HOH A4160 15.776 15.342 21.347 1.00 0.00 O +HETATM13165 H1 HOH A4160 15.292 14.526 21.219 1.00 0.00 H +HETATM13166 H2 HOH A4160 15.281 15.994 20.852 1.00 0.00 H +HETATM13167 O HOH A4161 11.143 11.629 23.707 1.00 0.00 O +HETATM13168 H1 HOH A4161 10.554 11.385 22.993 1.00 0.00 H +HETATM13169 H2 HOH A4161 10.776 11.196 24.478 1.00 0.00 H +HETATM13170 O HOH A4162 6.749 12.640 20.774 1.00 0.00 O +HETATM13171 H1 HOH A4162 7.225 13.079 21.479 1.00 0.00 H +HETATM13172 H2 HOH A4162 6.042 13.245 20.550 1.00 0.00 H +HETATM13173 O HOH A4163 5.822 10.052 20.778 1.00 0.00 O +HETATM13174 H1 HOH A4163 6.219 10.902 20.589 1.00 0.00 H +HETATM13175 H2 HOH A4163 5.493 10.135 21.673 1.00 0.00 H +HETATM13176 O HOH A4164 9.203 15.975 29.265 1.00 0.00 O +HETATM13177 H1 HOH A4164 9.189 15.226 28.669 1.00 0.00 H +HETATM13178 H2 HOH A4164 10.076 15.951 29.658 1.00 0.00 H +HETATM13179 O HOH A4165 9.928 14.064 27.349 1.00 0.00 O +HETATM13180 H1 HOH A4165 10.464 13.274 27.422 1.00 0.00 H +HETATM13181 H2 HOH A4165 10.552 14.758 27.137 1.00 0.00 H +HETATM13182 O HOH A4166 13.549 12.906 18.135 1.00 0.00 O +HETATM13183 H1 HOH A4166 13.768 12.023 18.433 1.00 0.00 H +HETATM13184 H2 HOH A4166 13.374 12.807 17.200 1.00 0.00 H +HETATM13185 O HOH A4167 11.156 13.624 32.270 1.00 0.00 O +HETATM13186 H1 HOH A4167 11.443 14.423 32.713 1.00 0.00 H +HETATM13187 H2 HOH A4167 10.259 13.490 32.575 1.00 0.00 H +HETATM13188 O HOH A4168 14.088 10.414 19.023 1.00 0.00 O +HETATM13189 H1 HOH A4168 14.947 10.533 19.428 1.00 0.00 H +HETATM13190 H2 HOH A4168 14.156 9.582 18.555 1.00 0.00 H +HETATM13191 O HOH A4169 6.131 13.479 34.767 1.00 0.00 O +HETATM13192 H1 HOH A4169 5.807 12.781 35.337 1.00 0.00 H +HETATM13193 H2 HOH A4169 5.339 13.899 34.429 1.00 0.00 H +HETATM13194 O HOH A4170 4.899 14.195 19.283 1.00 0.00 O +HETATM13195 H1 HOH A4170 4.341 14.961 19.148 1.00 0.00 H +HETATM13196 H2 HOH A4170 4.642 13.587 18.589 1.00 0.00 H +HETATM13197 O HOH A4171 8.661 5.458 30.057 1.00 0.00 O +HETATM13198 H1 HOH A4171 9.232 5.561 30.819 1.00 0.00 H +HETATM13199 H2 HOH A4171 7.780 5.398 30.425 1.00 0.00 H +HETATM13200 O HOH A4172 12.171 4.854 17.899 1.00 0.00 O +HETATM13201 H1 HOH A4172 11.809 5.595 18.385 1.00 0.00 H +HETATM13202 H2 HOH A4172 11.465 4.586 17.310 1.00 0.00 H +HETATM13203 O HOH A4173 7.252 15.004 18.179 1.00 0.00 O +HETATM13204 H1 HOH A4173 6.921 15.089 17.285 1.00 0.00 H +HETATM13205 H2 HOH A4173 6.495 14.714 18.688 1.00 0.00 H +HETATM13206 O HOH A4174 6.191 7.598 23.300 1.00 0.00 O +HETATM13207 H1 HOH A4174 7.064 7.836 22.987 1.00 0.00 H +HETATM13208 H2 HOH A4174 6.290 7.522 24.249 1.00 0.00 H +HETATM13209 O HOH A4175 6.699 8.202 30.663 1.00 0.00 O +HETATM13210 H1 HOH A4175 7.505 8.416 31.133 1.00 0.00 H +HETATM13211 H2 HOH A4175 6.574 7.266 30.815 1.00 0.00 H +HETATM13212 O HOH A4176 7.627 17.239 22.124 1.00 0.00 O +HETATM13213 H1 HOH A4176 7.795 17.059 21.199 1.00 0.00 H +HETATM13214 H2 HOH A4176 6.904 16.657 22.354 1.00 0.00 H +HETATM13215 O HOH A4177 3.661 5.717 19.198 1.00 0.00 O +HETATM13216 H1 HOH A4177 3.125 5.243 19.833 1.00 0.00 H +HETATM13217 H2 HOH A4177 4.240 6.261 19.732 1.00 0.00 H +HETATM13218 O HOH A4178 14.801 5.514 30.128 1.00 0.00 O +HETATM13219 H1 HOH A4178 13.882 5.255 30.198 1.00 0.00 H +HETATM13220 H2 HOH A4178 14.976 5.524 29.187 1.00 0.00 H +HETATM13221 O HOH A4179 12.515 8.904 24.458 1.00 0.00 O +HETATM13222 H1 HOH A4179 11.613 8.634 24.287 1.00 0.00 H +HETATM13223 H2 HOH A4179 13.031 8.106 24.340 1.00 0.00 H +HETATM13224 O HOH A4180 1.532 10.873 17.166 1.00 0.00 O +HETATM13225 H1 HOH A4180 2.178 10.761 17.864 1.00 0.00 H +HETATM13226 H2 HOH A4180 1.811 10.265 16.482 1.00 0.00 H +HETATM13227 O HOH A4181 15.051 15.600 27.268 1.00 0.00 O +HETATM13228 H1 HOH A4181 14.693 16.485 27.332 1.00 0.00 H +HETATM13229 H2 HOH A4181 15.958 15.728 26.991 1.00 0.00 H +HETATM13230 O HOH A4182 3.572 16.454 18.403 1.00 0.00 O +HETATM13231 H1 HOH A4182 4.283 17.039 18.140 1.00 0.00 H +HETATM13232 H2 HOH A4182 3.175 16.175 17.579 1.00 0.00 H +HETATM13233 O HOH A4183 10.227 11.325 34.501 1.00 0.00 O +HETATM13234 H1 HOH A4183 9.639 11.946 34.071 1.00 0.00 H +HETATM13235 H2 HOH A4183 9.780 11.098 35.316 1.00 0.00 H +HETATM13236 O HOH A4184 12.461 15.702 33.466 1.00 0.00 O +HETATM13237 H1 HOH A4184 13.413 15.760 33.387 1.00 0.00 H +HETATM13238 H2 HOH A4184 12.261 16.148 34.289 1.00 0.00 H +HETATM13239 O HOH A4185 15.015 15.337 18.040 1.00 0.00 O +HETATM13240 H1 HOH A4185 14.538 14.509 18.098 1.00 0.00 H +HETATM13241 H2 HOH A4185 14.607 15.896 18.701 1.00 0.00 H +HETATM13242 O HOH A4186 4.460 12.578 17.080 1.00 0.00 O +HETATM13243 H1 HOH A4186 4.327 11.782 17.595 1.00 0.00 H +HETATM13244 H2 HOH A4186 4.083 12.376 16.224 1.00 0.00 H +HETATM13245 O HOH A4187 2.737 11.611 32.860 1.00 0.00 O +HETATM13246 H1 HOH A4187 2.156 12.370 32.897 1.00 0.00 H +HETATM13247 H2 HOH A4187 3.295 11.772 32.099 1.00 0.00 H +HETATM13248 O HOH A4188 9.833 10.675 17.306 1.00 0.00 O +HETATM13249 H1 HOH A4188 9.224 11.276 17.736 1.00 0.00 H +HETATM13250 H2 HOH A4188 10.429 10.399 18.002 1.00 0.00 H +HETATM13251 O HOH A4189 13.864 12.811 33.180 1.00 0.00 O +HETATM13252 H1 HOH A4189 14.468 12.777 32.438 1.00 0.00 H +HETATM13253 H2 HOH A4189 13.059 13.182 32.817 1.00 0.00 H +HETATM13254 O HOH A4190 4.037 10.329 18.542 1.00 0.00 O +HETATM13255 H1 HOH A4190 4.461 10.261 19.397 1.00 0.00 H +HETATM13256 H2 HOH A4190 4.470 9.664 18.007 1.00 0.00 H +HETATM13257 O HOH A4191 8.038 8.684 16.356 1.00 0.00 O +HETATM13258 H1 HOH A4191 8.622 7.971 16.098 1.00 0.00 H +HETATM13259 H2 HOH A4191 8.625 9.368 16.680 1.00 0.00 H +HETATM13260 O HOH A4192 12.587 10.434 33.645 1.00 0.00 O +HETATM13261 H1 HOH A4192 13.145 11.211 33.607 1.00 0.00 H +HETATM13262 H2 HOH A4192 11.756 10.753 33.997 1.00 0.00 H +HETATM13263 O HOH A4193 13.221 7.899 34.183 1.00 0.00 O +HETATM13264 H1 HOH A4193 13.816 7.639 33.479 1.00 0.00 H +HETATM13265 H2 HOH A4193 13.007 8.812 33.990 1.00 0.00 H +HETATM13266 O HOH A4194 4.635 11.683 30.797 1.00 0.00 O +HETATM13267 H1 HOH A4194 5.467 11.587 31.260 1.00 0.00 H +HETATM13268 H2 HOH A4194 4.884 11.843 29.887 1.00 0.00 H +HETATM13269 O HOH A4195 8.966 9.091 31.955 1.00 0.00 O +HETATM13270 H1 HOH A4195 9.283 8.648 32.742 1.00 0.00 H +HETATM13271 H2 HOH A4195 9.752 9.464 31.557 1.00 0.00 H +HETATM13272 O HOH A4196 11.476 9.962 31.189 1.00 0.00 O +HETATM13273 H1 HOH A4196 11.718 10.761 30.720 1.00 0.00 H +HETATM13274 H2 HOH A4196 11.910 10.043 32.038 1.00 0.00 H +HETATM13275 O HOH A4197 4.259 6.120 16.609 1.00 0.00 O +HETATM13276 H1 HOH A4197 4.097 5.905 17.528 1.00 0.00 H +HETATM13277 H2 HOH A4197 3.394 6.089 16.200 1.00 0.00 H +HETATM13278 O HOH A4198 4.990 16.064 32.575 1.00 0.00 O +HETATM13279 H1 HOH A4198 5.662 16.592 33.008 1.00 0.00 H +HETATM13280 H2 HOH A4198 5.260 16.040 31.657 1.00 0.00 H +HETATM13281 O HOH A4199 6.076 6.088 33.956 1.00 0.00 O +HETATM13282 H1 HOH A4199 6.918 5.804 34.312 1.00 0.00 H +HETATM13283 H2 HOH A4199 5.449 5.920 34.660 1.00 0.00 H +HETATM13284 O HOH A4200 10.352 5.411 32.321 1.00 0.00 O +HETATM13285 H1 HOH A4200 10.316 4.611 32.846 1.00 0.00 H +HETATM13286 H2 HOH A4200 11.089 5.273 31.725 1.00 0.00 H +HETATM13287 O HOH A4201 7.323 17.598 33.023 1.00 0.00 O +HETATM13288 H1 HOH A4201 8.122 18.123 33.078 1.00 0.00 H +HETATM13289 H2 HOH A4201 7.210 17.434 32.087 1.00 0.00 H +HETATM13290 O HOH A4202 7.946 17.318 19.353 1.00 0.00 O +HETATM13291 H1 HOH A4202 8.899 17.384 19.302 1.00 0.00 H +HETATM13292 H2 HOH A4202 7.743 16.470 18.959 1.00 0.00 H +HETATM13293 O HOH A4203 4.858 13.204 23.323 1.00 0.00 O +HETATM13294 H1 HOH A4203 5.165 13.198 24.230 1.00 0.00 H +HETATM13295 H2 HOH A4203 4.768 12.279 23.095 1.00 0.00 H +HETATM13296 O HOH A4204 14.394 18.074 31.779 1.00 0.00 O +HETATM13297 H1 HOH A4204 13.437 18.063 31.808 1.00 0.00 H +HETATM13298 H2 HOH A4204 14.663 17.549 32.532 1.00 0.00 H +HETATM13299 O HOH A4205 17.414 13.916 18.485 1.00 0.00 O +HETATM13300 H1 HOH A4205 16.755 14.587 18.308 1.00 0.00 H +HETATM13301 H2 HOH A4205 18.183 14.407 18.776 1.00 0.00 H +HETATM13302 O HOH A4206 16.111 8.180 19.752 1.00 0.00 O +HETATM13303 H1 HOH A4206 16.861 8.046 20.332 1.00 0.00 H +HETATM13304 H2 HOH A4206 15.359 8.232 20.342 1.00 0.00 H +HETATM13305 O HOH A4207 15.638 11.246 23.994 1.00 0.00 O +HETATM13306 H1 HOH A4207 16.032 10.377 23.922 1.00 0.00 H +HETATM13307 H2 HOH A4207 16.189 11.806 23.448 1.00 0.00 H +HETATM13308 O HOH A4208 12.212 12.380 30.097 1.00 0.00 O +HETATM13309 H1 HOH A4208 11.723 12.813 30.797 1.00 0.00 H +HETATM13310 H2 HOH A4208 12.907 12.999 29.872 1.00 0.00 H +HETATM13311 O HOH A4209 16.781 9.850 17.583 1.00 0.00 O +HETATM13312 H1 HOH A4209 16.769 10.643 18.120 1.00 0.00 H +HETATM13313 H2 HOH A4209 16.641 9.137 18.206 1.00 0.00 H +HETATM13314 O HOH A4210 14.295 8.429 21.750 1.00 0.00 O +HETATM13315 H1 HOH A4210 13.889 7.790 22.335 1.00 0.00 H +HETATM13316 H2 HOH A4210 13.805 9.237 21.901 1.00 0.00 H +HETATM13317 O HOH A4211 14.896 7.551 31.999 1.00 0.00 O +HETATM13318 H1 HOH A4211 14.790 6.931 31.278 1.00 0.00 H +HETATM13319 H2 HOH A4211 14.986 8.403 31.572 1.00 0.00 H +HETATM13320 O HOH A4212 14.028 6.693 24.007 1.00 0.00 O +HETATM13321 H1 HOH A4212 13.610 5.889 24.312 1.00 0.00 H +HETATM13322 H2 HOH A4212 14.875 6.708 24.453 1.00 0.00 H +HETATM13323 O HOH A4213 13.059 7.949 27.339 1.00 0.00 O +HETATM13324 H1 HOH A4213 12.639 8.025 28.196 1.00 0.00 H +HETATM13325 H2 HOH A4213 13.281 8.849 27.100 1.00 0.00 H +HETATM13326 O HOH A4214 13.227 5.373 20.982 1.00 0.00 O +HETATM13327 H1 HOH A4214 12.955 4.781 21.684 1.00 0.00 H +HETATM13328 H2 HOH A4214 13.629 4.801 20.328 1.00 0.00 H +HETATM13329 O HOH A4215 12.342 3.656 22.962 1.00 0.00 O +HETATM13330 H1 HOH A4215 12.534 3.936 23.857 1.00 0.00 H +HETATM13331 H2 HOH A4215 12.430 2.703 22.984 1.00 0.00 H +HETATM13332 O HOH A4216 14.588 4.079 18.905 1.00 0.00 O +HETATM13333 H1 HOH A4216 13.768 4.258 18.444 1.00 0.00 H +HETATM13334 H2 HOH A4216 15.210 3.864 18.210 1.00 0.00 H +HETATM13335 O HOH A4217 13.436 15.200 25.031 1.00 0.00 O +HETATM13336 H1 HOH A4217 14.128 15.552 24.471 1.00 0.00 H +HETATM13337 H2 HOH A4217 13.871 15.016 25.863 1.00 0.00 H +HETATM13338 O HOH A4218 6.870 17.002 30.342 1.00 0.00 O +HETATM13339 H1 HOH A4218 6.540 17.423 29.548 1.00 0.00 H +HETATM13340 H2 HOH A4218 7.658 16.539 30.058 1.00 0.00 H +HETATM13341 O HOH A4219 15.920 17.736 29.522 1.00 0.00 O +HETATM13342 H1 HOH A4219 15.344 17.982 28.798 1.00 0.00 H +HETATM13343 H2 HOH A4219 15.387 17.863 30.307 1.00 0.00 H +HETATM13344 O HOH A4220 14.046 18.165 27.431 1.00 0.00 O +HETATM13345 H1 HOH A4220 13.921 18.597 26.586 1.00 0.00 H +HETATM13346 H2 HOH A4220 13.279 18.418 27.945 1.00 0.00 H +HETATM13347 O HOH A4221 6.230 18.072 27.760 1.00 0.00 O +HETATM13348 H1 HOH A4221 5.482 17.560 27.454 1.00 0.00 H +HETATM13349 H2 HOH A4221 6.413 18.680 27.044 1.00 0.00 H +HETATM13350 O HOH A4222 9.010 18.489 28.108 1.00 0.00 O +HETATM13351 H1 HOH A4222 8.062 18.464 27.977 1.00 0.00 H +HETATM13352 H2 HOH A4222 9.223 17.634 28.483 1.00 0.00 H +HETATM13353 O HOH A4223 7.179 17.323 35.748 1.00 0.00 O +HETATM13354 H1 HOH A4223 8.074 17.544 36.005 1.00 0.00 H +HETATM13355 H2 HOH A4223 7.190 17.351 34.791 1.00 0.00 H +HETATM13356 O HOH A4224 15.844 16.024 23.947 1.00 0.00 O +HETATM13357 H1 HOH A4224 16.611 15.574 24.300 1.00 0.00 H +HETATM13358 H2 HOH A4224 15.825 15.777 23.023 1.00 0.00 H +HETATM13359 O HOH A4225 3.465 17.157 21.068 1.00 0.00 O +HETATM13360 H1 HOH A4225 3.512 16.955 20.134 1.00 0.00 H +HETATM13361 H2 HOH A4225 2.529 17.142 21.270 1.00 0.00 H +HETATM13362 O HOH A4226 15.204 16.176 33.748 1.00 0.00 O +HETATM13363 H1 HOH A4226 16.138 16.097 33.552 1.00 0.00 H +HETATM13364 H2 HOH A4226 15.061 15.570 34.475 1.00 0.00 H +HETATM13365 O HOH A4227 10.285 7.901 7.153 1.00 0.00 O +HETATM13366 H1 HOH A4227 10.038 7.358 7.901 1.00 0.00 H +HETATM13367 H2 HOH A4227 10.146 7.337 6.392 1.00 0.00 H +HETATM13368 O HOH A4228 9.472 10.084 8.542 1.00 0.00 O +HETATM13369 H1 HOH A4228 8.577 9.937 8.850 1.00 0.00 H +HETATM13370 H2 HOH A4228 9.677 9.307 8.022 1.00 0.00 H +HETATM13371 O HOH A4229 11.954 13.942 5.901 1.00 0.00 O +HETATM13372 H1 HOH A4229 11.439 13.218 6.256 1.00 0.00 H +HETATM13373 H2 HOH A4229 12.602 13.521 5.336 1.00 0.00 H +HETATM13374 O HOH A4230 7.457 15.757 6.770 1.00 0.00 O +HETATM13375 H1 HOH A4230 6.870 15.793 6.015 1.00 0.00 H +HETATM13376 H2 HOH A4230 8.330 15.887 6.400 1.00 0.00 H +HETATM13377 O HOH A4231 8.136 13.460 8.096 1.00 0.00 O +HETATM13378 H1 HOH A4231 8.618 13.693 8.890 1.00 0.00 H +HETATM13379 H2 HOH A4231 7.849 14.298 7.736 1.00 0.00 H +HETATM13380 O HOH A4232 7.104 3.885 9.344 1.00 0.00 O +HETATM13381 H1 HOH A4232 7.684 3.697 10.082 1.00 0.00 H +HETATM13382 H2 HOH A4232 7.695 4.018 8.603 1.00 0.00 H +HETATM13383 O HOH A4233 4.587 8.108 8.522 1.00 0.00 O +HETATM13384 H1 HOH A4233 5.490 8.414 8.608 1.00 0.00 H +HETATM13385 H2 HOH A4233 4.623 7.184 8.770 1.00 0.00 H +HETATM13386 O HOH A4234 17.615 5.545 11.014 1.00 0.00 O +HETATM13387 H1 HOH A4234 16.932 6.149 11.306 1.00 0.00 H +HETATM13388 H2 HOH A4234 17.906 5.106 11.813 1.00 0.00 H +HETATM13389 O HOH A4235 10.963 10.617 3.037 1.00 0.00 O +HETATM13390 H1 HOH A4235 10.507 11.392 3.367 1.00 0.00 H +HETATM13391 H2 HOH A4235 10.922 10.703 2.085 1.00 0.00 H +HETATM13392 O HOH A4236 4.374 9.997 10.641 1.00 0.00 O +HETATM13393 H1 HOH A4236 4.186 9.424 11.384 1.00 0.00 H +HETATM13394 H2 HOH A4236 4.087 9.498 9.876 1.00 0.00 H +HETATM13395 O HOH A4237 13.571 5.940 10.019 1.00 0.00 O +HETATM13396 H1 HOH A4237 12.721 6.227 10.353 1.00 0.00 H +HETATM13397 H2 HOH A4237 13.643 6.355 9.159 1.00 0.00 H +HETATM13398 O HOH A4238 12.426 13.991 9.738 1.00 0.00 O +HETATM13399 H1 HOH A4238 12.848 14.629 9.162 1.00 0.00 H +HETATM13400 H2 HOH A4238 12.629 13.142 9.345 1.00 0.00 H +HETATM13401 O HOH A4239 15.923 4.708 8.966 1.00 0.00 O +HETATM13402 H1 HOH A4239 15.078 4.909 9.369 1.00 0.00 H +HETATM13403 H2 HOH A4239 16.559 4.831 9.671 1.00 0.00 H +HETATM13404 O HOH A4240 13.272 15.564 7.611 1.00 0.00 O +HETATM13405 H1 HOH A4240 12.856 14.960 6.995 1.00 0.00 H +HETATM13406 H2 HOH A4240 12.603 16.225 7.787 1.00 0.00 H +HETATM13407 O HOH A4241 14.071 12.732 4.576 1.00 0.00 O +HETATM13408 H1 HOH A4241 13.857 11.822 4.370 1.00 0.00 H +HETATM13409 H2 HOH A4241 14.545 12.684 5.407 1.00 0.00 H +HETATM13410 O HOH A4242 11.410 10.924 10.252 1.00 0.00 O +HETATM13411 H1 HOH A4242 10.659 10.680 9.712 1.00 0.00 H +HETATM13412 H2 HOH A4242 12.095 11.151 9.623 1.00 0.00 H +HETATM13413 O HOH A4243 9.397 8.495 3.915 1.00 0.00 O +HETATM13414 H1 HOH A4243 8.602 8.933 4.217 1.00 0.00 H +HETATM13415 H2 HOH A4243 9.959 9.206 3.605 1.00 0.00 H +HETATM13416 O HOH A4244 15.185 9.572 10.155 1.00 0.00 O +HETATM13417 H1 HOH A4244 15.498 9.184 9.338 1.00 0.00 H +HETATM13418 H2 HOH A4244 15.763 10.321 10.301 1.00 0.00 H +HETATM13419 O HOH A4245 13.297 10.089 4.426 1.00 0.00 O +HETATM13420 H1 HOH A4245 12.489 10.151 3.916 1.00 0.00 H +HETATM13421 H2 HOH A4245 13.009 9.823 5.299 1.00 0.00 H +HETATM13422 O HOH A4246 11.268 6.883 11.077 1.00 0.00 O +HETATM13423 H1 HOH A4246 11.185 7.765 11.441 1.00 0.00 H +HETATM13424 H2 HOH A4246 10.576 6.831 10.418 1.00 0.00 H +HETATM13425 O HOH A4247 5.434 7.832 5.824 1.00 0.00 O +HETATM13426 H1 HOH A4247 5.540 6.885 5.916 1.00 0.00 H +HETATM13427 H2 HOH A4247 4.852 8.078 6.543 1.00 0.00 H +HETATM13428 O HOH A4248 6.755 11.280 7.175 1.00 0.00 O +HETATM13429 H1 HOH A4248 6.691 10.687 7.923 1.00 0.00 H +HETATM13430 H2 HOH A4248 7.212 12.049 7.517 1.00 0.00 H +HETATM13431 O HOH A4249 3.864 5.877 11.812 1.00 0.00 O +HETATM13432 H1 HOH A4249 2.957 5.623 11.985 1.00 0.00 H +HETATM13433 H2 HOH A4249 3.935 6.765 12.161 1.00 0.00 H +HETATM13434 O HOH A4250 12.924 15.584 12.062 1.00 0.00 O +HETATM13435 H1 HOH A4250 13.207 16.269 11.457 1.00 0.00 H +HETATM13436 H2 HOH A4250 12.658 14.859 11.496 1.00 0.00 H +HETATM13437 O HOH A4251 1.098 13.278 15.656 1.00 0.00 O +HETATM13438 H1 HOH A4251 1.204 12.563 16.284 1.00 0.00 H +HETATM13439 H2 HOH A4251 0.162 13.283 15.455 1.00 0.00 H +HETATM13440 O HOH A4252 9.626 12.728 4.118 1.00 0.00 O +HETATM13441 H1 HOH A4252 9.657 13.684 4.146 1.00 0.00 H +HETATM13442 H2 HOH A4252 9.736 12.457 5.030 1.00 0.00 H +HETATM13443 O HOH A4253 2.924 15.477 15.868 1.00 0.00 O +HETATM13444 H1 HOH A4253 3.084 15.714 14.954 1.00 0.00 H +HETATM13445 H2 HOH A4253 2.242 14.807 15.826 1.00 0.00 H +HETATM13446 O HOH A4254 15.301 12.521 13.986 1.00 0.00 O +HETATM13447 H1 HOH A4254 16.177 12.327 14.317 1.00 0.00 H +HETATM13448 H2 HOH A4254 15.060 11.745 13.479 1.00 0.00 H +HETATM13449 O HOH A4255 8.588 17.057 12.552 1.00 0.00 O +HETATM13450 H1 HOH A4255 9.283 16.928 13.198 1.00 0.00 H +HETATM13451 H2 HOH A4255 7.878 17.471 13.043 1.00 0.00 H +HETATM13452 O HOH A4256 5.462 15.727 4.874 1.00 0.00 O +HETATM13453 H1 HOH A4256 5.473 14.771 4.919 1.00 0.00 H +HETATM13454 H2 HOH A4256 4.546 15.962 5.025 1.00 0.00 H +HETATM13455 O HOH A4257 10.062 15.936 6.028 1.00 0.00 O +HETATM13456 H1 HOH A4257 10.760 15.292 5.902 1.00 0.00 H +HETATM13457 H2 HOH A4257 10.415 16.548 6.674 1.00 0.00 H +HETATM13458 O HOH A4258 15.682 5.126 14.322 1.00 0.00 O +HETATM13459 H1 HOH A4258 15.473 6.029 14.562 1.00 0.00 H +HETATM13460 H2 HOH A4258 14.955 4.852 13.763 1.00 0.00 H +HETATM13461 O HOH A4259 6.454 5.179 12.527 1.00 0.00 O +HETATM13462 H1 HOH A4259 6.498 5.187 13.483 1.00 0.00 H +HETATM13463 H2 HOH A4259 5.517 5.206 12.330 1.00 0.00 H +HETATM13464 O HOH A4260 10.710 5.092 13.046 1.00 0.00 O +HETATM13465 H1 HOH A4260 10.431 5.649 13.773 1.00 0.00 H +HETATM13466 H2 HOH A4260 10.895 5.704 12.333 1.00 0.00 H +HETATM13467 O HOH A4261 9.964 6.823 15.296 1.00 0.00 O +HETATM13468 H1 HOH A4261 9.937 5.978 15.746 1.00 0.00 H +HETATM13469 H2 HOH A4261 10.875 7.106 15.373 1.00 0.00 H +HETATM13470 O HOH A4262 9.782 6.129 5.063 1.00 0.00 O +HETATM13471 H1 HOH A4262 9.572 6.935 4.591 1.00 0.00 H +HETATM13472 H2 HOH A4262 10.256 5.595 4.426 1.00 0.00 H +HETATM13473 O HOH A4263 6.504 9.105 13.993 1.00 0.00 O +HETATM13474 H1 HOH A4263 6.725 9.047 14.922 1.00 0.00 H +HETATM13475 H2 HOH A4263 7.255 8.718 13.543 1.00 0.00 H +HETATM13476 O HOH A4264 8.319 5.092 7.136 1.00 0.00 O +HETATM13477 H1 HOH A4264 8.838 5.356 6.376 1.00 0.00 H +HETATM13478 H2 HOH A4264 7.411 5.148 6.837 1.00 0.00 H +HETATM13479 O HOH A4265 7.558 3.739 17.285 1.00 0.00 O +HETATM13480 H1 HOH A4265 7.099 2.973 17.631 1.00 0.00 H +HETATM13481 H2 HOH A4265 7.403 4.424 17.935 1.00 0.00 H +HETATM13482 O HOH A4266 9.274 6.536 9.250 1.00 0.00 O +HETATM13483 H1 HOH A4266 8.520 6.711 9.814 1.00 0.00 H +HETATM13484 H2 HOH A4266 8.956 5.887 8.621 1.00 0.00 H +HETATM13485 O HOH A4267 4.951 5.492 9.293 1.00 0.00 O +HETATM13486 H1 HOH A4267 4.529 5.528 10.152 1.00 0.00 H +HETATM13487 H2 HOH A4267 5.671 4.871 9.406 1.00 0.00 H +HETATM13488 O HOH A4268 6.884 9.524 9.464 1.00 0.00 O +HETATM13489 H1 HOH A4268 7.103 8.746 9.977 1.00 0.00 H +HETATM13490 H2 HOH A4268 6.176 9.943 9.954 1.00 0.00 H +HETATM13491 O HOH A4269 4.101 8.379 12.908 1.00 0.00 O +HETATM13492 H1 HOH A4269 3.537 8.660 13.628 1.00 0.00 H +HETATM13493 H2 HOH A4269 4.990 8.558 13.216 1.00 0.00 H +HETATM13494 O HOH A4270 13.092 11.704 8.281 1.00 0.00 O +HETATM13495 H1 HOH A4270 13.870 12.072 7.863 1.00 0.00 H +HETATM13496 H2 HOH A4270 12.906 10.908 7.782 1.00 0.00 H +HETATM13497 O HOH A4271 6.508 11.839 13.611 1.00 0.00 O +HETATM13498 H1 HOH A4271 6.487 10.889 13.730 1.00 0.00 H +HETATM13499 H2 HOH A4271 5.752 12.028 13.055 1.00 0.00 H +HETATM13500 O HOH A4272 3.228 9.481 15.313 1.00 0.00 O +HETATM13501 H1 HOH A4272 3.376 10.388 15.046 1.00 0.00 H +HETATM13502 H2 HOH A4272 4.001 9.254 15.830 1.00 0.00 H +HETATM13503 O HOH A4273 7.959 13.790 14.707 1.00 0.00 O +HETATM13504 H1 HOH A4273 7.510 13.046 14.306 1.00 0.00 H +HETATM13505 H2 HOH A4273 7.262 14.293 15.128 1.00 0.00 H +HETATM13506 O HOH A4274 14.146 10.412 12.645 1.00 0.00 O +HETATM13507 H1 HOH A4274 13.412 11.025 12.613 1.00 0.00 H +HETATM13508 H2 HOH A4274 14.299 10.174 11.730 1.00 0.00 H +HETATM13509 O HOH A4275 10.065 12.132 6.744 1.00 0.00 O +HETATM13510 H1 HOH A4275 10.074 11.314 7.241 1.00 0.00 H +HETATM13511 H2 HOH A4275 9.397 12.666 7.174 1.00 0.00 H +HETATM13512 O HOH A4276 7.096 11.917 3.288 1.00 0.00 O +HETATM13513 H1 HOH A4276 7.996 12.204 3.438 1.00 0.00 H +HETATM13514 H2 HOH A4276 7.065 11.029 3.645 1.00 0.00 H +HETATM13515 O HOH A4277 7.161 9.716 4.925 1.00 0.00 O +HETATM13516 H1 HOH A4277 7.085 10.272 5.701 1.00 0.00 H +HETATM13517 H2 HOH A4277 6.539 9.004 5.079 1.00 0.00 H +HETATM13518 O HOH A4278 7.392 15.505 10.716 1.00 0.00 O +HETATM13519 H1 HOH A4278 7.725 16.067 11.415 1.00 0.00 H +HETATM13520 H2 HOH A4278 8.132 14.943 10.488 1.00 0.00 H +HETATM13521 O HOH A4279 9.711 14.090 10.268 1.00 0.00 O +HETATM13522 H1 HOH A4279 9.776 14.001 11.219 1.00 0.00 H +HETATM13523 H2 HOH A4279 10.619 14.089 9.966 1.00 0.00 H +HETATM13524 O HOH A4280 10.059 14.051 12.973 1.00 0.00 O +HETATM13525 H1 HOH A4280 10.402 14.890 13.281 1.00 0.00 H +HETATM13526 H2 HOH A4280 9.282 13.898 13.512 1.00 0.00 H +HETATM13527 O HOH A4281 5.674 14.728 15.936 1.00 0.00 O +HETATM13528 H1 HOH A4281 5.367 13.899 16.302 1.00 0.00 H +HETATM13529 H2 HOH A4281 4.898 15.287 15.926 1.00 0.00 H +HETATM13530 O HOH A4282 8.668 3.842 11.565 1.00 0.00 O +HETATM13531 H1 HOH A4282 9.421 4.104 12.095 1.00 0.00 H +HETATM13532 H2 HOH A4282 7.917 4.247 11.999 1.00 0.00 H +HETATM13533 O HOH A4283 5.586 5.181 6.624 1.00 0.00 O +HETATM13534 H1 HOH A4283 5.116 4.413 6.297 1.00 0.00 H +HETATM13535 H2 HOH A4283 5.298 5.269 7.532 1.00 0.00 H +HETATM13536 O HOH A4284 7.326 7.290 10.993 1.00 0.00 O +HETATM13537 H1 HOH A4284 7.867 7.595 11.721 1.00 0.00 H +HETATM13538 H2 HOH A4284 6.895 6.503 11.328 1.00 0.00 H +HETATM13539 O HOH A4285 6.480 18.274 4.630 1.00 0.00 O +HETATM13540 H1 HOH A4285 6.319 18.633 3.757 1.00 0.00 H +HETATM13541 H2 HOH A4285 6.248 17.349 4.555 1.00 0.00 H +HETATM13542 O HOH A4286 13.521 4.737 12.691 1.00 0.00 O +HETATM13543 H1 HOH A4286 12.592 4.644 12.903 1.00 0.00 H +HETATM13544 H2 HOH A4286 13.537 4.892 11.747 1.00 0.00 H +HETATM13545 O HOH A4287 12.555 9.366 6.956 1.00 0.00 O +HETATM13546 H1 HOH A4287 11.690 8.957 6.975 1.00 0.00 H +HETATM13547 H2 HOH A4287 13.150 8.681 7.261 1.00 0.00 H +HETATM13548 O HOH A4288 15.255 12.721 7.007 1.00 0.00 O +HETATM13549 H1 HOH A4288 15.533 13.616 7.201 1.00 0.00 H +HETATM13550 H2 HOH A4288 15.993 12.177 7.281 1.00 0.00 H +HETATM13551 O HOH A4289 10.268 13.325 16.097 1.00 0.00 O +HETATM13552 H1 HOH A4289 9.477 13.565 15.616 1.00 0.00 H +HETATM13553 H2 HOH A4289 10.069 12.468 16.474 1.00 0.00 H +HETATM13554 O HOH A4290 10.932 16.473 13.879 1.00 0.00 O +HETATM13555 H1 HOH A4290 11.750 16.371 13.393 1.00 0.00 H +HETATM13556 H2 HOH A4290 11.128 17.132 14.544 1.00 0.00 H +HETATM13557 O HOH A4291 3.378 12.103 14.604 1.00 0.00 O +HETATM13558 H1 HOH A4291 2.556 12.581 14.707 1.00 0.00 H +HETATM13559 H2 HOH A4291 3.635 12.261 13.695 1.00 0.00 H +HETATM13560 O HOH A4292 13.031 12.526 15.521 1.00 0.00 O +HETATM13561 H1 HOH A4292 12.360 13.111 15.169 1.00 0.00 H +HETATM13562 H2 HOH A4292 13.769 12.617 14.918 1.00 0.00 H +HETATM13563 O HOH A4293 11.497 10.261 15.078 1.00 0.00 O +HETATM13564 H1 HOH A4293 12.077 11.018 15.155 1.00 0.00 H +HETATM13565 H2 HOH A4293 10.847 10.386 15.769 1.00 0.00 H +HETATM13566 O HOH A4294 12.512 7.771 15.244 1.00 0.00 O +HETATM13567 H1 HOH A4294 13.306 7.731 14.711 1.00 0.00 H +HETATM13568 H2 HOH A4294 12.188 8.664 15.125 1.00 0.00 H +HETATM13569 O HOH A4295 4.309 12.405 12.050 1.00 0.00 O +HETATM13570 H1 HOH A4295 4.375 13.198 11.517 1.00 0.00 H +HETATM13571 H2 HOH A4295 4.257 11.692 11.413 1.00 0.00 H +HETATM13572 O HOH A4296 8.803 7.991 13.111 1.00 0.00 O +HETATM13573 H1 HOH A4296 9.087 7.523 13.896 1.00 0.00 H +HETATM13574 H2 HOH A4296 9.564 8.514 12.856 1.00 0.00 H +HETATM13575 O HOH A4297 11.012 9.317 12.429 1.00 0.00 O +HETATM13576 H1 HOH A4297 11.177 9.945 11.726 1.00 0.00 H +HETATM13577 H2 HOH A4297 11.256 9.783 13.229 1.00 0.00 H +HETATM13578 O HOH A4298 4.370 15.733 13.417 1.00 0.00 O +HETATM13579 H1 HOH A4298 4.978 15.061 13.726 1.00 0.00 H +HETATM13580 H2 HOH A4298 4.272 15.557 12.482 1.00 0.00 H +HETATM13581 O HOH A4299 6.433 5.222 15.217 1.00 0.00 O +HETATM13582 H1 HOH A4299 6.894 4.685 15.862 1.00 0.00 H +HETATM13583 H2 HOH A4299 5.674 5.564 15.688 1.00 0.00 H +HETATM13584 O HOH A4300 10.024 4.274 16.251 1.00 0.00 O +HETATM13585 H1 HOH A4300 9.181 4.037 16.638 1.00 0.00 H +HETATM13586 H2 HOH A4300 10.153 3.636 15.549 1.00 0.00 H +HETATM13587 O HOH A4301 6.143 17.928 13.593 1.00 0.00 O +HETATM13588 H1 HOH A4301 6.053 18.380 14.432 1.00 0.00 H +HETATM13589 H2 HOH A4301 5.433 17.286 13.589 1.00 0.00 H +HETATM13590 O HOH A4302 5.616 13.077 5.276 1.00 0.00 O +HETATM13591 H1 HOH A4302 5.985 12.704 4.475 1.00 0.00 H +HETATM13592 H2 HOH A4302 5.801 12.425 5.951 1.00 0.00 H +HETATM13593 O HOH A4303 15.085 15.191 13.690 1.00 0.00 O +HETATM13594 H1 HOH A4303 14.296 15.311 13.162 1.00 0.00 H +HETATM13595 H2 HOH A4303 15.166 14.242 13.787 1.00 0.00 H +HETATM13596 O HOH A4304 17.555 11.535 7.817 1.00 0.00 O +HETATM13597 H1 HOH A4304 17.795 10.922 7.122 1.00 0.00 H +HETATM13598 H2 HOH A4304 18.229 12.214 7.779 1.00 0.00 H +HETATM13599 O HOH A4305 12.081 12.231 12.535 1.00 0.00 O +HETATM13600 H1 HOH A4305 11.414 12.871 12.784 1.00 0.00 H +HETATM13601 H2 HOH A4305 11.825 11.947 11.658 1.00 0.00 H +HETATM13602 O HOH A4306 15.766 8.939 3.962 1.00 0.00 O +HETATM13603 H1 HOH A4306 14.900 9.275 4.192 1.00 0.00 H +HETATM13604 H2 HOH A4306 15.755 8.883 3.006 1.00 0.00 H +HETATM13605 O HOH A4307 14.900 8.103 13.910 1.00 0.00 O +HETATM13606 H1 HOH A4307 15.163 7.635 13.117 1.00 0.00 H +HETATM13607 H2 HOH A4307 14.618 8.963 13.598 1.00 0.00 H +HETATM13608 O HOH A4308 14.095 7.228 7.650 1.00 0.00 O +HETATM13609 H1 HOH A4308 14.116 6.663 6.878 1.00 0.00 H +HETATM13610 H2 HOH A4308 15.001 7.519 7.759 1.00 0.00 H +HETATM13611 O HOH A4309 15.515 7.192 11.457 1.00 0.00 O +HETATM13612 H1 HOH A4309 15.511 8.053 11.039 1.00 0.00 H +HETATM13613 H2 HOH A4309 14.818 6.708 11.015 1.00 0.00 H +HETATM13614 O HOH A4310 14.380 5.575 5.495 1.00 0.00 O +HETATM13615 H1 HOH A4310 15.238 5.231 5.740 1.00 0.00 H +HETATM13616 H2 HOH A4310 13.972 4.870 4.993 1.00 0.00 H +HETATM13617 O HOH A4311 16.792 4.784 6.414 1.00 0.00 O +HETATM13618 H1 HOH A4311 16.413 4.703 7.289 1.00 0.00 H +HETATM13619 H2 HOH A4311 17.707 4.526 6.524 1.00 0.00 H +HETATM13620 O HOH A4312 14.879 16.945 5.801 1.00 0.00 O +HETATM13621 H1 HOH A4312 14.502 16.418 6.506 1.00 0.00 H +HETATM13622 H2 HOH A4312 14.977 16.333 5.071 1.00 0.00 H +HETATM13623 O HOH A4313 4.741 14.824 10.771 1.00 0.00 O +HETATM13624 H1 HOH A4313 4.429 15.121 9.916 1.00 0.00 H +HETATM13625 H2 HOH A4313 5.677 15.024 10.767 1.00 0.00 H +HETATM13626 O HOH A4314 17.012 16.551 12.331 1.00 0.00 O +HETATM13627 H1 HOH A4314 16.433 16.020 12.877 1.00 0.00 H +HETATM13628 H2 HOH A4314 17.849 16.087 12.347 1.00 0.00 H +HETATM13629 O HOH A4315 13.942 17.333 10.270 1.00 0.00 O +HETATM13630 H1 HOH A4315 13.573 17.896 9.589 1.00 0.00 H +HETATM13631 H2 HOH A4315 14.757 17.003 9.892 1.00 0.00 H +HETATM13632 O HOH A4316 4.466 15.718 8.160 1.00 0.00 O +HETATM13633 H1 HOH A4316 5.061 15.253 7.571 1.00 0.00 H +HETATM13634 H2 HOH A4316 4.364 16.583 7.763 1.00 0.00 H +HETATM13635 O HOH A4317 6.968 17.460 8.828 1.00 0.00 O +HETATM13636 H1 HOH A4317 7.087 16.963 8.019 1.00 0.00 H +HETATM13637 H2 HOH A4317 7.004 16.801 9.522 1.00 0.00 H +HETATM13638 O HOH A4318 5.736 17.898 17.692 1.00 0.00 O +HETATM13639 H1 HOH A4318 6.503 17.799 18.256 1.00 0.00 H +HETATM13640 H2 HOH A4318 6.014 18.515 17.016 1.00 0.00 H +HETATM13641 O HOH A4319 15.239 15.097 3.769 1.00 0.00 O +HETATM13642 H1 HOH A4319 14.827 14.262 3.990 1.00 0.00 H +HETATM13643 H2 HOH A4319 15.022 15.235 2.847 1.00 0.00 H +HETATM13644 O HOH A4320 15.153 16.890 15.835 1.00 0.00 O +HETATM13645 H1 HOH A4320 15.153 16.254 15.119 1.00 0.00 H +HETATM13646 H2 HOH A4320 15.098 16.358 16.628 1.00 0.00 H +TER 13647 HOH A4320 +ENDMDL diff --git a/openmmtools/data/dna_dodecamer_explicit/prmtop b/openmmtools/data/dna_dodecamer_explicit/prmtop new file mode 100644 index 000000000..700f7828f --- /dev/null +++ b/openmmtools/data/dna_dodecamer_explicit/prmtop @@ -0,0 +1,29561 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 06/15/17 17:01:28 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 13646 17 13160 544 640 836 1294 1732 0 0 + 21394 4320 544 836 1732 52 103 70 31 1 + 0 0 0 0 0 0 0 1 34 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +HO5'O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 +C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' +N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2'' +O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 +H41 H42 N3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' +O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' +C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 +C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' +C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 +N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' +N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' +P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 +C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' +H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2' +H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 +O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' +H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' +H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 +N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' HO3'HO5' +O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 +O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 +C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' +P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 +H42 N3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' +C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' +H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 +C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' +H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 +C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 +C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P +OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 +O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' +O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2' H2'' +O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 +N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' +H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' +C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 +C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' HO3'O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O 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O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O 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142 143 144 + 145 146 147 148 149 150 151 -1 153 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +DC5 DG DC DG DA DA DT DT DC DG DC DG3 DC5 DG DC DG DA DA DT DT +DC DG DC DG3 WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 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WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 29 62 92 125 157 189 221 253 283 + 316 346 380 408 441 471 504 536 568 600 + 632 662 695 725 759 762 765 768 771 774 + 777 780 783 786 789 792 795 798 801 804 + 807 810 813 816 819 822 825 828 831 834 + 837 840 843 846 849 852 855 858 861 864 + 867 870 873 876 879 882 885 888 891 894 + 897 900 903 906 909 912 915 918 921 924 + 927 930 933 936 939 942 945 948 951 954 + 957 960 963 966 969 972 975 978 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H NC C O C7 +H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 +NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OH HO HO +OH CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C +O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* +CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS +P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H +H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS +CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT +HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C2 H5 NB CB +CA N2 H H NC CQ H5 NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ +H1 H1 CT H1 OS CT H2 N* C2 H5 NB CB CA N2 H H NC CQ H5 NC +CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* +CM H4 CM CT HC HC HC C O NA H C O C7 H1 CT HC HC OS P +O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CM H4 CM CT HC HC HC C +O NA H C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 +OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC +OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O +NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 +H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 +CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB +CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OH HO OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW 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BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA 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8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/openmmtools/forcefactories.py b/openmmtools/forcefactories.py new file mode 100644 index 000000000..ca35cbcf4 --- /dev/null +++ b/openmmtools/forcefactories.py @@ -0,0 +1,145 @@ +#!/usr/bin/env python + +# ============================================================================= +# MODULE DOCSTRING +# ============================================================================= + +""" +Factories to manipulate OpenMM System forces. + +""" + + +# ============================================================================= +# GLOBAL IMPORTS +# ============================================================================= + +import copy + +import numpy as np +import mdtraj +from simtk import openmm, unit + +from openmmtools import forces + + +# ============================================================================= +# FACTORY FUNCTIONS +# ============================================================================= + +def replace_reaction_field(reference_system, switch_width=1.0*unit.angstrom, + return_copy=True, shifted=False): + """Return a system converted to use a switched reaction-field electrostatics. + + This will add an `UnshiftedReactionFieldForce` or `SwitchedReactionFieldForce` + for each `NonbondedForce` that utilizes `CutoffPeriodic`. + + Note that `AbsoluteAlchemicalFactory.create_alchemical_system()` can NOT + handle the resulting `System` object yet since the `CustomNonbondedForce` + are not recognized and re-coded. + + Parameters + ---------- + reference_system : simtk.openmm.System + The system to use as a reference. This will be modified only if + `return_copy` is `False`. + switch_width : simtk.unit.Quantity, default=1.0*angstrom + Switch width for electrostatics (units of distance). + return_copy : bool, optional, default=True + If `True`, `reference_system` is not modified, and a copy is returned. + Setting it to `False` speeds up the function execution but modifies + the `reference_system` object. + shifted : bool, optional, default=False + If `True`, a shited reaction-field will be used. + + Returns + ------- + system : simtk.openmm.System + System with reaction-field converted to c_rf = 0 + + """ + if return_copy: + system = copy.deepcopy(reference_system) + else: + system = reference_system + + if shifted: + force_constructor = getattr(forces, 'SwitchedReactionFieldForce') + else: + force_constructor = getattr(forces, 'UnshiftedReactionFieldForce') + + # Add an reaction field for each CutoffPeriodic NonbondedForce. + for reference_force in forces.iterate_nonbonded_forces(system): + if reference_force.getNonbondedMethod() == openmm.NonbondedForce.CutoffPeriodic: + reaction_field_force = force_constructor.from_nonbonded_force(reference_force, switch_width=switch_width) + system.addForce(reaction_field_force) + + # Remove particle electrostatics from reference force, but leave exceptions. + for particle_index in range(reference_force.getNumParticles()): + charge, sigma, epsilon = reference_force.getParticleParameters(particle_index) + reference_force.setParticleParameters(particle_index, abs(0.0*charge), sigma, epsilon) + + return system + + +# ============================================================================= +# RESTRAIN ATOMS +# ============================================================================= + +def restrain_atoms(thermodynamic_state, sampler_state, topology, + atoms_dsl, sigma=3.0*unit.angstroms): + """Apply a soft harmonic restraint to the given atoms. + + This modifies the ``ThermodynamicState`` object. + + Parameters + ---------- + thermodynamic_state : openmmtools.states.ThermodynamicState + The thermodynamic state with the system. This will be modified. + sampler_state : openmmtools.states.SamplerState + The sampler state with the positions. + topology : mdtraj.Topology or simtk.openmm.Topology + The topology of the system. + atoms_dsl : str + The MDTraj DSL string for selecting the atoms to restrain. + sigma : simtk.unit.Quantity, optional + Controls the strength of the restrain. The smaller, the tighter + (units of distance, default is 3.0*angstrom). + + """ + K = thermodynamic_state.kT / sigma**2 # Spring constant. + system = thermodynamic_state.system # This is a copy. + + # Make sure the topology is an MDTraj topology. + if isinstance(topology, mdtraj.Topology): + mdtraj_topology = topology + else: + mdtraj_topology = mdtraj.Topology.from_openmm(topology) + + # Translate the system to the origin to avoid + # MonteCarloBarostat rejections (see openmm#1854). + protein_atoms = mdtraj_topology.select('protein') + distance_unit = sampler_state.positions.unit + centroid = np.mean(sampler_state.positions[protein_atoms,:] / distance_unit, 0) * distance_unit + sampler_state.positions -= centroid + + # Create a CustomExternalForce to restrain all atoms. + restraint_force = openmm.CustomExternalForce('(K/2)*((x-x0)^2 + (y-y0)^2 + (z-z0)^2)') + restrained_atoms = mdtraj_topology.select(atoms_dsl).tolist() + # Adding the spring constant as a global parameter allows us to turn it off if desired + restraint_force.addGlobalParameter('K', K) + restraint_force.addPerParticleParameter('x0') + restraint_force.addPerParticleParameter('y0') + restraint_force.addPerParticleParameter('z0') + for index in restrained_atoms: + parameters = sampler_state.positions[index,:].value_in_unit_system(unit.md_unit_system) + restraint_force.addParticle(index, parameters) + + # Update thermodynamic state. + system.addForce(restraint_force) + thermodynamic_state.system = system + + +if __name__ == '__main__': + import doctest + doctest.testmod() diff --git a/openmmtools/forces.py b/openmmtools/forces.py new file mode 100644 index 000000000..ff8fe2906 --- /dev/null +++ b/openmmtools/forces.py @@ -0,0 +1,327 @@ +#!/usr/bin/env python + +# ============================================================================= +# MODULE DOCSTRING +# ============================================================================= + +""" +Custom OpenMM Forces classes and utilities. + +""" + + +# ============================================================================= +# GLOBAL IMPORTS +# ============================================================================= + +from simtk import openmm, unit + +from openmmtools.constants import ONE_4PI_EPS0 + + +# ============================================================================= +# UTILITY FUNCTIONS +# ============================================================================= + +def find_nonbonded_force(system): + """Find the first OpenMM `NonbondedForce` in the system. + + Parameters + ---------- + system : simtk.openmm.System + The system to search. + + Returns + ------- + nonbonded_force : simtk.openmm.NonbondedForce + The first `NonbondedForce` object in `system`. + + Raises + ------ + ValueError + If the system contains multiple `NonbondedForce`s + + """ + nonbonded_force = None + for force in system.getForces(): + if isinstance(force, openmm.NonbondedForce): + if nonbonded_force is not None: + raise ValueError('The System has multiple NonbondedForces') + nonbonded_force = force + return nonbonded_force + + +def iterate_nonbonded_forces(system): + """Iterate over all OpenMM `NonbondedForce`s in `system`. + + Parameters + ---------- + system : simtk.openmm.System + The system to search. + + Yields + ------ + force : simtk.openmm.NonbondedForce + A `NonbondedForce` object in `system`. + + """ + for force in system.getForces(): + if isinstance(force, openmm.NonbondedForce): + yield force + + +# ============================================================================= +# REACTION FIELD +# ============================================================================= + +class UnshiftedReactionFieldForce(openmm.CustomNonbondedForce): + """A force modelling switched reaction-field electrostatics. + + Contrarily to a normal `NonbondedForce` with `CutoffPeriodic` nonbonded + method, this force sets the `c_rf` to 0.0 and uses a switching function + to avoid forces discontinuities at the cutoff distance. + + Parameters + ---------- + cutoff_distance : simtk.unit.Quantity, default 15*angstroms + The cutoff distance (units of distance). + switch_width : simtk.unit.Quantity, default 1.0*angstrom + Switch width for electrostatics (units of distance). + reaction_field_dielectric : float + The dielectric constant used for the solvent. + + """ + + def __init__(self, cutoff_distance=15*unit.angstroms, switch_width=1.0*unit.angstrom, + reaction_field_dielectric=78.3): + k_rf = cutoff_distance**(-3) * (reaction_field_dielectric - 1.0) / (2.0*reaction_field_dielectric + 1.0) + + # Energy expression omits c_rf constant term. + energy_expression = "ONE_4PI_EPS0*chargeprod*(r^(-1) + k_rf*r^2);" + energy_expression += "chargeprod = charge1*charge2;" + energy_expression += "k_rf = {:f};".format(k_rf.value_in_unit_system(unit.md_unit_system)) + energy_expression += "ONE_4PI_EPS0 = {:f};".format(ONE_4PI_EPS0) # already in OpenMM units + + # Create CustomNonbondedForce. + super(UnshiftedReactionFieldForce, self).__init__(energy_expression) + + # Add parameters. + self.addPerParticleParameter("charge") + + # Configure force. + self.setNonbondedMethod(openmm.CustomNonbondedForce.CutoffPeriodic) + self.setCutoffDistance(cutoff_distance) + self.setUseLongRangeCorrection(False) + if switch_width is not None: + self.setUseSwitchingFunction(True) + self.setSwitchingDistance(cutoff_distance - switch_width) + else: # Truncated + self.setUseSwitchingFunction(False) + + @classmethod + def from_nonbonded_force(cls, nonbonded_force, switch_width=1.0*unit.angstrom): + """Copy constructor from an OpenMM `NonbondedForce`. + + The returned force has same cutoff distance and dielectric, and + its particles have the same charges. Exclusions corresponding to + `nonbonded_force` exceptions are also added. + + .. warning + This only creates the force object. The electrostatics in + `nonbonded_force` remains unmodified. Use the function + `replace_reaction_field` to correctly convert a system to + use an unshifted reaction field potential. + + Parameters + ---------- + nonbonded_force : simtk.openmm.NonbondedForce + The nonbonded force to copy. + switch_width : simtk.unit.Quantity + Switch width for electrostatics (units of distance). + + Returns + ------- + reaction_field_force : UnshiftedReactionFieldForce + The reaction field force with copied particles. + + """ + # OpenMM gives unitless values. + cutoff_distance = nonbonded_force.getCutoffDistance() + reaction_field_dielectric = nonbonded_force.getReactionFieldDielectric() + reaction_field_force = cls(cutoff_distance, switch_width, reaction_field_dielectric) + + # Set particle charges. + for particle_index in range(nonbonded_force.getNumParticles()): + charge, sigma, epsilon = nonbonded_force.getParticleParameters(particle_index) + reaction_field_force.addParticle([charge]) + + # Add exclusions to CustomNonbondedForce. + for exception_index in range(nonbonded_force.getNumExceptions()): + iatom, jatom, chargeprod, sigma, epsilon = nonbonded_force.getExceptionParameters(exception_index) + reaction_field_force.addExclusion(iatom, jatom) + + return reaction_field_force + + @classmethod + def from_system(cls, system, switch_width=1.0*unit.angstrom): + """Copy constructor from the first OpenMM `NonbondedForce` in `system`. + + If multiple `NonbondedForce`s are found, an exception is raised. + + .. warning + This only creates the force object. The electrostatics in + `nonbonded_force` remains unmodified. Use the function + `replace_reaction_field` to correctly convert a system to + use an unshifted reaction field potential. + + Parameters + ---------- + system : simtk.openmm.System + The system containing the nonbonded force to copy. + switch_width : simtk.unit.Quantity + Switch width for electrostatics (units of distance). + + Returns + ------- + reaction_field_force : UnshiftedReactionFieldForce + The reaction field force. + + Raises + ------ + ValueError + If multiple `NonbondedForce`s are found in the system. + + See Also + -------- + UnshiftedReactionField.from_nonbonded_force + + """ + nonbonded_force = find_nonbonded_force(system) + return cls.from_nonbonded_force(nonbonded_force, switch_width) + +class SwitchedReactionFieldForce(openmm.CustomNonbondedForce): + """A force modelling switched reaction-field electrostatics. + + Parameters + ---------- + cutoff_distance : simtk.unit.Quantity, default 15*angstroms + The cutoff distance (units of distance). + switch_width : simtk.unit.Quantity, default 1.0*angstrom + Switch width for electrostatics (units of distance). + reaction_field_dielectric : float + The dielectric constant used for the solvent. + + """ + + def __init__(self, cutoff_distance=15*unit.angstroms, switch_width=1.0*unit.angstrom, + reaction_field_dielectric=78.3): + k_rf = cutoff_distance**(-3) * (reaction_field_dielectric - 1.0) / (2.0*reaction_field_dielectric + 1.0) + c_rf = cutoff_distance**(-1) * (3*reaction_field_dielectric) / (2.0*reaction_field_dielectric + 1.0) + + # Energy expression omits c_rf constant term. + energy_expression = "ONE_4PI_EPS0*chargeprod*(r^(-1) + k_rf*r^2 - c_rf);" + energy_expression += "chargeprod = charge1*charge2;" + energy_expression += "k_rf = {:f};".format(k_rf.value_in_unit_system(unit.md_unit_system)) + energy_expression += "c_rf = {:f};".format(c_rf.value_in_unit_system(unit.md_unit_system)) + energy_expression += "ONE_4PI_EPS0 = {:f};".format(ONE_4PI_EPS0) # already in OpenMM units + + # Create CustomNonbondedForce. + super(SwitchedReactionFieldForce, self).__init__(energy_expression) + + # Add parameters. + self.addPerParticleParameter("charge") + + # Configure force. + self.setNonbondedMethod(openmm.CustomNonbondedForce.CutoffPeriodic) + self.setCutoffDistance(cutoff_distance) + self.setUseLongRangeCorrection(False) + if switch_width is not None: + self.setUseSwitchingFunction(True) + self.setSwitchingDistance(cutoff_distance - switch_width) + else: # Truncated + self.setUseSwitchingFunction(False) + + @classmethod + def from_nonbonded_force(cls, nonbonded_force, switch_width=1.0*unit.angstrom): + """Copy constructor from an OpenMM `NonbondedForce`. + + The returned force has same cutoff distance and dielectric, and + its particles have the same charges. Exclusions corresponding to + `nonbonded_force` exceptions are also added. + + .. warning + This only creates the force object. The electrostatics in + `nonbonded_force` remains unmodified. Use the function + `replace_reaction_field` to correctly convert a system to + use an unshifted reaction field potential. + + Parameters + ---------- + nonbonded_force : simtk.openmm.NonbondedForce + The nonbonded force to copy. + switch_width : simtk.unit.Quantity + Switch width for electrostatics (units of distance). + + Returns + ------- + reaction_field_force : UnshiftedReactionFieldForce + The reaction field force with copied particles. + + """ + # OpenMM gives unitless values. + cutoff_distance = nonbonded_force.getCutoffDistance() + reaction_field_dielectric = nonbonded_force.getReactionFieldDielectric() + reaction_field_force = cls(cutoff_distance, switch_width, reaction_field_dielectric) + + # Set particle charges. + for particle_index in range(nonbonded_force.getNumParticles()): + charge, sigma, epsilon = nonbonded_force.getParticleParameters(particle_index) + reaction_field_force.addParticle([charge]) + + # Add exclusions to CustomNonbondedForce. + for exception_index in range(nonbonded_force.getNumExceptions()): + iatom, jatom, chargeprod, sigma, epsilon = nonbonded_force.getExceptionParameters(exception_index) + reaction_field_force.addExclusion(iatom, jatom) + + return reaction_field_force + + @classmethod + def from_system(cls, system, switch_width=1.0*unit.angstrom): + """Copy constructor from the first OpenMM `NonbondedForce` in `system`. + + If multiple `NonbondedForce`s are found, an exception is raised. + + .. warning + This only creates the force object. The electrostatics in + `nonbonded_force` remains unmodified. Use the function + `replace_reaction_field` to correctly convert a system to + use an unshifted reaction field potential. + + Parameters + ---------- + system : simtk.openmm.System + The system containing the nonbonded force to copy. + switch_width : simtk.unit.Quantity + Switch width for electrostatics (units of distance). + + Returns + ------- + reaction_field_force : UnshiftedReactionFieldForce + The reaction field force. + + Raises + ------ + ValueError + If multiple `NonbondedForce`s are found in the system. + + See Also + -------- + UnshiftedReactionField.from_nonbonded_force + + """ + nonbonded_force = find_nonbonded_force(system) + return cls.from_nonbonded_force(nonbonded_force, switch_width) + +if __name__ == '__main__': + import doctest + doctest.testmod() diff --git a/openmmtools/integrators.py b/openmmtools/integrators.py index e5c5454b0..5ef2859ab 100644 --- a/openmmtools/integrators.py +++ b/openmmtools/integrators.py @@ -15,19 +15,16 @@ @author John D. Chodera -All code in this repository is released under the GNU General Public License. +All code in this repository is released under the MIT License. This program is free software: you can redistribute it and/or modify it under -the terms of the GNU General Public License as published by the Free Software -Foundation, either version 3 of the License, or (at your option) any later -version. +the terms of the MIT License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A -PARTICULAR PURPOSE. See the GNU General Public License for more details. +PARTICULAR PURPOSE. See the MIT License for more details. -You should have received a copy of the GNU General Public License along with -this program. If not, see . +You should have received a copy of the MIT License along with this program. """ @@ -35,13 +32,14 @@ # GLOBAL IMPORTS # ============================================================================================ -import numpy +import numpy as np import logging import re +import zlib import simtk.unit -import simtk.unit as units +import simtk.unit as unit import simtk.openmm as mm from openmmtools.constants import kB @@ -49,12 +47,79 @@ logger = logging.getLogger(__name__) +# Energy unit used by OpenMM unit system +_OPENMM_ENERGY_UNIT = unit.kilojoules_per_mole # ============================================================================================ # BASE CLASSES # ============================================================================================ -class RestorableIntegrator(mm.CustomIntegrator): +class PrettyPrintableIntegrator(object): + """A PrettyPrintableIntegrator can format the contents of its step program for printing. + + This is a mix-in. + + TODO: We should check that the object (`self`) is a CustomIntegrator or subclass. + + """ + def pretty_format(self, as_list=False, step_types_to_highlight=None): + """Generate a human-readable version of each integrator step. + + Parameters + ---------- + as_list : bool, optional, default=False + If True, a list of human-readable strings will be returned. + If False, these will be concatenated into a single human-readable string. + step_types_to_highlight : list of int, optional, default=None + If specified, these step types will be highlighted. + + Returns + ------- + readable_lines : list of str + A list of human-readable versions of each step of the integrator + """ + step_type_dict = { + 0 : "{target} <- {expr}", + 1: "{target} <- {expr}", + 2: "{target} <- sum({expr})", + 3: "constrain positions", + 4: "constrain velocities", + 5: "allow forces to update the context state", + 6: "if({expr}):", + 7: "while({expr}):", + 8: "end" + } + + if not hasattr(self, 'getNumComputations'): + raise Exception('This integrator is not a CustomIntegrator.') + + readable_lines = [] + indent_level = 0 + for step in range(self.getNumComputations()): + line = '' + step_type, target, expr = self.getComputationStep(step) + highlight = True if (step_types_to_highlight is not None) and (step_type in step_types_to_highlight) else False + if step_type in [8]: + indent_level -= 1 + if highlight: + line += '\x1b[6;30;42m' + line += 'step {:6d} : '.format(step) + ' ' * indent_level + step_type_dict[step_type].format(target=target, expr=expr) + if highlight: + line += '\x1b[0m' + if step_type in [6, 7]: + indent_level += 1 + readable_lines.append(line) + + if as_list: + return readable_lines + else: + return '\n'.join(readable_lines) + + def pretty_print(self): + """Pretty-print the computation steps of this integrator.""" + print(self.pretty_format()) + +class RestorableIntegrator(mm.CustomIntegrator,PrettyPrintableIntegrator): """A CustomIntegrator that can be restored after being copied. Normally, a CustomIntegrator loses its specific class (and all its @@ -146,9 +211,18 @@ def all_subclasses(c): @staticmethod def _compute_class_hash(integrator_class): - """Return a numeric hash for the integrator class.""" - # We need to convert to float because some digits may be lost in the conversion - return float(hash(integrator_class.__name__)) + """Return a numeric hash for the integrator class. + + The hash will become part of the Integrator serialization, + so it is important for it consistent across processes in case + the integrator is sent to a remote worker. The hash() built-in + function is seeded by the PYTHONHASHSEED environmental variable, + so we can't use it here. + + We also need to convert to float because some digits may be + lost in the conversion. + """ + return float(zlib.adler32(integrator_class.__name__.encode())) class ThermostatedIntegrator(RestorableIntegrator): @@ -236,7 +310,7 @@ def getTemperature(self): The temperature of the heat bath in kelvins. """ - kT = self.getGlobalVariableByName('kT') * units.kilojoule_per_mole + kT = self.getGlobalVariableByName('kT') * _OPENMM_ENERGY_UNIT temperature = kT / kB return temperature @@ -338,6 +412,12 @@ def restore_interface(cls, integrator): "Consider inheriting from ThermostatedIntegrator.") return restored + @property + def kT(self): + """The thermal energy in simtk.openmm.Quantity""" + return self.getGlobalVariableByName("kT") * _OPENMM_ENERGY_UNIT + + # ============================================================================================ # INTEGRATORS # ============================================================================================ @@ -403,7 +483,7 @@ class DummyIntegrator(mm.CustomIntegrator): """ def __init__(self): - timestep = 0.0 * units.femtoseconds + timestep = 0.0 * unit.femtoseconds super(DummyIntegrator, self).__init__(timestep) self.addUpdateContextState() self.addConstrainPositions() @@ -423,13 +503,13 @@ class GradientDescentMinimizationIntegrator(mm.CustomIntegrator): """ - def __init__(self, initial_step_size=0.01 * units.angstroms): + def __init__(self, initial_step_size=0.01 * unit.angstroms): """ Construct a simple gradient descent minimization integrator. Parameters ---------- - initial_step_size : numpy.unit.Quantity compatible with nanometers, default: 0.01*simtk.unit.angstroms + initial_step_size : np.unit.Quantity compatible with nanometers, default: 0.01*simtk.unit.angstroms The norm of the initial step size guess. Notes @@ -438,10 +518,10 @@ def __init__(self, initial_step_size=0.01 * units.angstroms): """ - timestep = 1.0 * units.femtoseconds + timestep = 1.0 * unit.femtoseconds super(GradientDescentMinimizationIntegrator, self).__init__(timestep) - self.addGlobalVariable("step_size", initial_step_size / units.nanometers) + self.addGlobalVariable("step_size", initial_step_size / unit.nanometers) self.addGlobalVariable("energy_old", 0) self.addGlobalVariable("energy_new", 0) self.addGlobalVariable("delta_energy", 0) @@ -505,7 +585,7 @@ def __init__(self, timestep=1.0 * simtk.unit.femtoseconds): Parameters ---------- - timestep : numpy.unit.Quantity compatible with femtoseconds, default: 1*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default: 1*simtk.unit.femtoseconds The integration timestep. """ @@ -554,11 +634,11 @@ def __init__(self, temperature=298 * simtk.unit.kelvin, collision_rate=91.0 / si Parameters ---------- - temperature : numpy.unit.Quantity compatible with kelvin, default=298*simtk.unit.kelvin + temperature : np.unit.Quantity compatible with kelvin, default=298*simtk.unit.kelvin The temperature of the fictitious bath. - collision_rate : numpy.unit.Quantity compatible with 1/picoseconds, default=91/simtk.unit.picoseconds + collision_rate : np.unit.Quantity compatible with 1/picoseconds, default=91/simtk.unit.picoseconds The collision rate with fictitious bath particles. - timestep : numpy.unit.Quantity compatible with femtoseconds, default=1*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default=1*simtk.unit.femtoseconds The integration timestep. """ @@ -604,11 +684,11 @@ def __init__(self, temperature=298.0 * simtk.unit.kelvin, sigma=0.1 * simtk.unit Parameters ---------- - temperature : numpy.unit.Quantity compatible with kelvin, default: 298*simtk.unit.kelvin + temperature : np.unit.Quantity compatible with kelvin, default: 298*simtk.unit.kelvin The temperature. - sigma : numpy.unit.Quantity compatible with nanometers, default: 0.1*simtk.unit.angstroms + sigma : np.unit.Quantity compatible with nanometers, default: 0.1*simtk.unit.angstroms The displacement standard deviation for each degree of freedom. - timestep : numpy.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds The integration timestep, which is purely fictitious---it is just used to advance the simulation clock. Warning @@ -690,11 +770,11 @@ def __init__(self, temperature=298.0 * simtk.unit.kelvin, nsteps=10, timestep=1 Parameters ---------- - temperature : numpy.unit.Quantity compatible with kelvin, default: 298*simtk.unit.kelvin + temperature : np.unit.Quantity compatible with kelvin, default: 298*simtk.unit.kelvin The temperature. nsteps : int, default: 10 The number of velocity Verlet steps to take per HMC trial. - timestep : numpy.unit.Quantity compatible with femtoseconds, default: 1*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default: 1*simtk.unit.femtoseconds The integration timestep. Warning @@ -851,6 +931,10 @@ class LangevinIntegrator(ThermostatedIntegrator): ---------- _kinetic_energy : str This is 0.5*m*v*v by default, and is the expression used for the kinetic energy + shadow_work : simtk.unit.Quantity with units of energy + Shadow work (if integrator was constructed with measure_shadow_work=True) + heat : simtk.unit.Quantity with units of energy + Heat (if integrator was constructed with measure_heat=True) References ---------- @@ -860,13 +944,13 @@ class LangevinIntegrator(ThermostatedIntegrator): _kinetic_energy = "0.5 * m * v * v" def __init__(self, - splitting="V R O R V", temperature=298.0 * simtk.unit.kelvin, collision_rate=1.0 / simtk.unit.picoseconds, timestep=1.0 * simtk.unit.femtoseconds, + splitting="V R O R V", constraint_tolerance=1e-8, measure_shadow_work=False, - measure_heat=True, + measure_heat=False, ): """Create a Langevin integrator with the prescribed operator splitting. @@ -880,13 +964,13 @@ def __init__(self, "{" will cause metropolization, and must be followed later by a "}". - temperature : numpy.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin + temperature : np.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin Fictitious "bath" temperature - collision_rate : numpy.unit.Quantity compatible with 1/picoseconds, default: 91.0/simtk.unit.picoseconds + collision_rate : np.unit.Quantity compatible with 1/picoseconds, default: 1.0/simtk.unit.picoseconds Collision rate - timestep : numpy.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds Integration timestep constraint_tolerance : float, default: 1.0e-8 @@ -895,23 +979,36 @@ def __init__(self, measure_shadow_work : boolean, default: False Accumulate the shadow work performed by the symplectic substeps, in the global `shadow_work` - measure_heat : boolean, default: True + measure_heat : boolean, default: False Accumulate the heat exchanged with the bath in each step, in the global `heat` """ # Compute constants gamma = collision_rate + self._gamma = gamma # Check if integrator is metropolized by checking for M step: if splitting.find("{") > -1: self._metropolized_integrator = True + # We need to measure shadow work if Metropolization is used measure_shadow_work = True - self._measure_shadow_work = True else: self._metropolized_integrator = False - self._measure_shadow_work = False - ORV_counts, mts, force_group_nV = self.parse_splitting_string(splitting) + # Record whether we are measuring heat and shadow work + self._measure_heat = measure_heat + self._measure_shadow_work = measure_shadow_work + + # Register step types + self._register_step_types() + + ORV_counts, mts, force_group_nV = self._parse_splitting_string(splitting) + + # Record splitting. + self._splitting = splitting + self._ORV_counts = ORV_counts + self._mts = mts + self._force_group_nV = force_group_nV # Create a new CustomIntegrator super(LangevinIntegrator, self).__init__(temperature, timestep) @@ -921,10 +1018,10 @@ def __init__(self, # Velocity mixing parameter: current velocity component h = timestep / max(1, ORV_counts['O']) - self.addGlobalVariable("a", numpy.exp(-gamma * h)) + self.addGlobalVariable("a", np.exp(-gamma * h)) # Velocity mixing parameter: random velocity component - self.addGlobalVariable("b", numpy.sqrt(1 - numpy.exp(- 2 * gamma * h))) + self.addGlobalVariable("b", np.sqrt(1 - np.exp(- 2 * gamma * h))) # Positions before application of position constraints self.addPerDofVariable("x1", 0) @@ -932,15 +1029,49 @@ def __init__(self, # Set constraint tolerance self.setConstraintTolerance(constraint_tolerance) - # Add bookkeeping variables - if measure_heat: + # Add global variables + self._add_global_variables() + + # Add integrator steps + self._add_integrator_steps() + + def _register_step_types(self): + """Register step type symbols.""" + self._clear_registered_step_types() + self._register_step_type('O', self._add_O_step) + self._register_step_type('R', self._add_R_step) + self._register_step_type('{', self._add_metropolize_start) + self._register_step_type('}', self._add_metropolize_finish) + self._register_step_type('V', self._add_V_step, can_accept_force_groups=True) + + def _clear_registered_step_types(self): + """Clear the list of registered step types.""" + self._registered_step_types = dict() + + def _register_step_type(self, step_string, function, can_accept_force_groups=False): + """Register a function that adds a new step type. + + Parameters + ---------- + step_string : str + The step string, such as 'V', 'R', 'O' + function : function + The function callback + can_accept_force_groups : bool, optional, default=False + If True, the function can accept a force group + """ + self._registered_step_types[step_string] = (function, can_accept_force_groups) + + def _add_global_variables(self): + """Add global bookkeeping variables.""" + if self._measure_heat: self.addGlobalVariable("heat", 0) - if measure_shadow_work or measure_heat: + if self._measure_shadow_work or self._measure_heat: self.addGlobalVariable("old_ke", 0) self.addGlobalVariable("new_ke", 0) - if measure_shadow_work: + if self._measure_shadow_work: self.addGlobalVariable("old_pe", 0) self.addGlobalVariable("new_pe", 0) self.addGlobalVariable("shadow_work", 0) @@ -954,34 +1085,136 @@ def __init__(self, self.addPerDofVariable("vold", 0) self.addPerDofVariable("xold", 0) - # Integrate - self.addUpdateContextState() - self.addComputeTemperatureDependentConstants({"sigma": "sqrt(kT/m)"}) + def reset_heat(self): + """Reset heat.""" + if self._measure_heat: + self.setGlobalVariableByName('heat', 0.0) - self.add_integrator_steps(splitting, measure_shadow_work, measure_heat, ORV_counts, force_group_nV, mts) + def reset_shadow_work(self): + """Reset shadow work.""" + if self._measure_shadow_work: + self.setGlobalVariableByName('shadow_work', 0.0) - def add_integrator_steps(self, splitting, measure_shadow_work, measure_heat, ORV_counts, force_group_nV, mts): - """Add the steps to the integrator--this can be overridden to place steps around the integration. + def reset_ghmc_statistics(self): + """Reset GHMC acceptance rate statistics.""" + if self._metropolized_integrator: + self.setGlobalVariableByName('ntrials', 0) + self.setGlobalVariableByName('naccept', 0) + self.setGlobalVariableByName('nreject', 0) + + def reset_steps(self): + """Reset step counter. + """ + self.setGlobalVariableByName('step', 0) + + def reset(self): + """Reset all statistics (heat, shadow work, acceptance rates, step). + """ + self.reset_heat() + self.reset_shadow_work() + self.reset_ghmc_statistics() + self.reset_steps() + + def _get_energy_with_units(self, variable_name, dimensionless=False): + """Retrive an energy/work quantity and return as unit-bearing or dimensionless quantity. Parameters ---------- - splitting : str - The Langevin splitting string - measure_shadow_work : bool - Whether to measure shadow work - measure_heat : bool - Whether to measure heat - ORV_counts : dict - Dictionary of occurrences of O, R, V - force_group_nV : dict - Dictionary of the number of Vs per force group - mts : bool - Whether this integrator defines an MTS integrator + variable_name : str + Name of the global context variable to retrieve + dimensionless : bool, optional, default=False + If specified, the energy/work is returned in reduced (kT) unit. + + Returns + ------- + work : simtk.unit.Quantity or float + If dimensionless=True, the work in kT (float). + Otherwise, the unit-bearing work in units of energy. + """ + work = self.getGlobalVariableByName(variable_name) * _OPENMM_ENERGY_UNIT + if dimensionless: + return work / self.kT + else: + return work + + def get_shadow_work(self, dimensionless=False): + """Get the current accumulated shadow work. + + Parameters + ---------- + dimensionless : bool, optional, default=False + If specified, the work is returned in reduced (kT) unit. + + Returns + ------- + work : simtk.unit.Quantity or float + If dimensionless=True, the protocol work in kT (float). + Otherwise, the unit-bearing protocol work in units of energy. """ - for i, step in enumerate(splitting.split()): - self.substep_function(step, measure_shadow_work, measure_heat, ORV_counts['R'], force_group_nV, mts) + if not self._measure_shadow_work: + raise Exception("This integrator must be constructed with 'measure_shadow_work=True' to measure shadow work.") + return self._get_energy_with_units("shadow_work", dimensionless=dimensionless) - def sanity_check(self, splitting, allowed_characters="{}RVO0123456789"): + @property + def shadow_work(self): + return self.get_shadow_work() + + def get_heat(self, dimensionless=False): + """Get the current accumulated heat. + + Parameters + ---------- + dimensionless : bool, optional, default=False + If specified, the work is returned in reduced (kT) unit. + + Returns + ------- + work : simtk.unit.Quantity or float + If dimensionless=True, the heat in kT (float). + Otherwise, the unit-bearing heat in units of energy. + """ + if not self._measure_heat: + raise Exception("This integrator must be constructed with 'measure_heat=True' in order to measure heat.") + return self._get_energy_with_units("heat", dimensionless=dimensionless) + + @property + def heat(self): + return self.get_heat() + + def get_acceptance_rate(self): + """Get acceptance rate for Metropolized integrators. + + Returns + ------- + acceptance_rate : float + Acceptance rate. + An Exception is thrown if the integrator is not Metropolized. + """ + if not self._metropolized_integrator: + raise Exception("This integrator must be Metropolized to return an acceptance rate.") + return self.getGlobalVariableByName("naccept") / self.getGlobalVariableByName("ntrials") + + @property + def acceptance_rate(self): + """Get acceptance rate for Metropolized integrators.""" + return self.get_acceptance_rate() + + @property + def is_metropolized(self): + """Return True if this integrator is Metropolized, False otherwise.""" + return self._is_metropolized + + def _add_integrator_steps(self): + """Add the steps to the integrator--this can be overridden to place steps around the integration. + """ + # Integrate + self.addUpdateContextState() + self.addComputeTemperatureDependentConstants({"sigma": "sqrt(kT/m)"}) + + for i, step in enumerate(self._splitting.split()): + self._substep_function(step) + + def _sanity_check(self, splitting): """Perform a basic sanity check on the splitting string to ensure that it makes sense. Parameters @@ -998,6 +1231,10 @@ def sanity_check(self, splitting, allowed_characters="{}RVO0123456789"): # Space is just a delimiter--remove it splitting_no_space = splitting.replace(" ", "") + allowed_characters = "0123456789" + for key in self._registered_step_types: + allowed_characters += key + # sanity check to make sure only allowed combinations are present in string: for step in splitting.split(): if step[0]=="V": @@ -1011,19 +1248,19 @@ def sanity_check(self, splitting, allowed_characters="{}RVO0123456789"): elif step == "{": if "}" not in splitting: raise ValueError("Use of { must be followed by }") - if not self.verify_metropolization(splitting): + if not self._verify_metropolization(splitting): raise ValueError("Shadow work generating steps found outside the Metropolization block") elif step in allowed_characters: continue else: - raise ValueError("Invalid step name used") + raise ValueError("Invalid step name '%s' used; valid step names are %s" % (step, allowed_characters)) # Make sure we contain at least one of R, V, O steps assert ("R" in splitting_no_space) assert ("V" in splitting_no_space) assert ("O" in splitting_no_space) - def verify_metropolization(self, splitting): + def _verify_metropolization(self, splitting): """Verify that the shadow-work generating steps are all inside the metropolis block Returns False if they are not. @@ -1062,20 +1299,15 @@ def verify_metropolization(self, splitting): else: return True - def R_step(self, measure_shadow_work, n_R): + def _add_R_step(self): """Add an R step (position update) given the velocities. - - Parameters - ---------- - measure_shadow_work : bool - Whether to compute the shadow work - n_R : int - Number of R steps in total (this determines the size of the timestep) """ - if measure_shadow_work: + if self._measure_shadow_work: self.addComputeGlobal("old_pe", "energy") self.addComputeSum("old_ke", self._kinetic_energy) + n_R = self._ORV_counts['R'] + # update positions (and velocities, if there are constraints) self.addComputePerDof("x", "x + ((dt / {}) * v)".format(n_R)) self.addComputePerDof("x1", "x") # save pre-constraint positions in x1 @@ -1083,99 +1315,61 @@ def R_step(self, measure_shadow_work, n_R): self.addComputePerDof("v", "v + ((x - x1) / (dt / {}))".format(n_R)) self.addConstrainVelocities() - if measure_shadow_work: + if self._measure_shadow_work: self.addComputeGlobal("new_pe", "energy") self.addComputeSum("new_ke", self._kinetic_energy) self.addComputeGlobal("shadow_work", "shadow_work + (new_ke + new_pe) - (old_ke + old_pe)") - def V_step(self, fg, measure_shadow_work, force_group_nV, mts): + def _add_V_step(self, force_group="0"): """Deterministic velocity update, using only forces from force-group fg. Parameters ---------- - fg : string - Force group to use in this substep. - "" means all forces, "0" means force-group 0, etc. - measure_shadow_work : bool - Whether to compute shadow work - force_group_nV : dict - Number of V steps per integrator step per force group--used to compute per-V timestep. - In non-MTS setting, this is just {0: nV} - mts : bool - Whether this integrator is a multiple timestep integrator + force_group : str, optional, default="0" + Force group to use for this step """ - if measure_shadow_work: + if self._measure_shadow_work: self.addComputeSum("old_ke", self._kinetic_energy) # update velocities - if mts: - self.addComputePerDof("v", "v + ((dt / {}) * f{} / m)".format(force_group_nV[fg], fg)) + if self._mts: + self.addComputePerDof("v", "v + ((dt / {}) * f{} / m)".format(self._force_group_nV[force_group], force_group)) else: - self.addComputePerDof("v", "v + (dt / {}) * f / m".format(force_group_nV["0"])) + self.addComputePerDof("v", "v + (dt / {}) * f / m".format(self._force_group_nV["0"])) self.addConstrainVelocities() - if measure_shadow_work: + if self._measure_shadow_work: self.addComputeSum("new_ke", self._kinetic_energy) self.addComputeGlobal("shadow_work", "shadow_work + (new_ke - old_ke)") - def O_step(self, measure_heat): + def _add_O_step(self): """Add an O step (stochastic velocity update) - - Parameters - ---------- - measure_heat : bool - Whether to compute the heat """ - - if measure_heat: + if self._measure_heat: self.addComputeSum("old_ke", self._kinetic_energy) # update velocities self.addComputePerDof("v", "(a * v) + (b * sigma * gaussian)") self.addConstrainVelocities() - if measure_heat: + if self._measure_heat: self.addComputeSum("new_ke", self._kinetic_energy) self.addComputeGlobal("heat", "heat + (new_ke - old_ke)") - def substep_function(self, step_string, measure_shadow_work, measure_heat, n_R, force_group_nV, mts): + def _substep_function(self, step_string): """Take step string, and add the appropriate R, V, O step with appropriate parameters. The step string input here is a single character (or character + number, for MTS) - - Parameters - ---------- - step_string : str - R, O, V, {, }, or Vn (where n is a nonnegative integer specifying force group) - measure_shadow_work : bool - Whether the steps should measure shadow work - measure_heat : bool - Whether the O step should measure heat - n_R : int - The number of R steps per integrator step - n_V : int - The number of V steps per integrator step - force_group_nV : dict - The number of V steps per integrator step per force group. {0: nV} if not mts - mts : bool - Whether the integrator is a multiple timestep integrator """ - - if step_string == "O": - self.O_step(measure_heat) - elif step_string == "R": - self.R_step(measure_shadow_work, n_R) - elif step_string == "{": - self.begin_metropolize() - elif step_string == "}": - self.metropolize() - elif step_string[0] == "V": - # get the force group for this update--it's the number after the V + (function, can_accept_force_groups) = self._registered_step_types[step_string[0]] + if can_accept_force_groups: force_group = step_string[1:] - self.V_step(force_group, measure_shadow_work, force_group_nV, mts) + function(force_group) + else: + function() - def parse_splitting_string(self, splitting_string): + def _parse_splitting_string(self, splitting_string): """Parse the splitting string to check for simple errors and extract necessary information Parameters @@ -1196,14 +1390,13 @@ def parse_splitting_string(self, splitting_string): splitting_string = splitting_string.upper() # sanity check the splitting string - self.sanity_check(splitting_string) + self._sanity_check(splitting_string) ORV_counts = dict() # count number of R, V, O steps: - ORV_counts["R"] = splitting_string.count("R") - ORV_counts["V"] = splitting_string.count("V") - ORV_counts["O"] = splitting_string.count("O") + for step_symbol in self._registered_step_types.keys(): + ORV_counts[step_symbol] = splitting_string.count(step_symbol) # split by delimiter (space) step_list = splitting_string.split(" ") @@ -1225,7 +1418,6 @@ def parse_splitting_string(self, splitting_string): else: mts = False - # If the integrator is MTS, count how many times the V steps appear for each if mts: force_group_n_V = {force_group: 0 for force_group in force_group_set} @@ -1242,7 +1434,12 @@ def parse_splitting_string(self, splitting_string): return ORV_counts, mts, force_group_n_V - def metropolize(self): + def _add_metropolize_start(self): + """Save the current x and v for a metropolization step later""" + self.addComputePerDof("xold", "x") + self.addComputePerDof("vold", "v") + + def _add_metropolize_finish(self): """Add a Metropolization (based on shadow work) step to the integrator. When Metropolization occurs, shadow work is reset. @@ -1257,13 +1454,95 @@ def metropolize(self): self.addComputeGlobal("naccept", "ntrials - nreject") self.addComputeGlobal("shadow_work", "0") - def begin_metropolize(self): - """Save the current x and v for a metropolization step later""" - self.addComputePerDof("xold", "x") - self.addComputePerDof("vold", "v") +class NonequilibriumLangevinIntegrator(LangevinIntegrator): + """Nonequilibrium integrator mix-in. + Properties + ---------- + protocol_work : simtk.unit.Quantity with units of energy + Protocol work + total_work : simtk.unit.Quantity with units of energy + Total work = protocol work + shadow work + + Public methods + -------------- + get_protocol_work + Get the current protocol work (with units), if available. + get_total_work + Get the current total work (with units), if available. + + Private methods + --------------- + reset_work_step + Create an integrator step that resets the protocol and shadow work. + """ -class NonequilibriumLangevinIntegrator(LangevinIntegrator): + def __init__(self, *args, **kwargs): + super(NonequilibriumLangevinIntegrator, self).__init__(*args, **kwargs) + + def _add_global_variables(self): + super(NonequilibriumLangevinIntegrator, self)._add_global_variables() + self.addGlobalVariable("protocol_work", 0) + + def _add_reset_protocol_work_step(self): + """ + Add a step that resets protocol and shadow work statistics. + """ + self.addComputeGlobal("protocol_work", "0.0") + + def reset_protocol_work(self): + self.setGlobalVariableByName("protocol_work", 0) + + def get_protocol_work(self, dimensionless=False): + """Get the current accumulated protocol work. + + Parameters + ---------- + dimensionless : bool, optional, default=False + If specified, the work is returned in reduced (kT) unit. + + Returns + ------- + work : simtk.unit.Quantity or float + If dimensionless=True, the protocol work in kT (float). + Otherwise, the unit-bearing protocol work in units of energy. + """ + return self._get_energy_with_units("protocol_work", dimensionless=dimensionless) + + @property + def protocol_work(self): + return self.get_protocol_work() + + def get_total_work(self, dimensionless=False): + """Get the current accumulated total work. + + Note that the integrator must have been constructed with measure_shadow_work=True. + + Parameters + ---------- + dimensionless : bool, optional, default=False + If specified, the work is returned in reduced (kT) unit. + + Returns + ------- + work : simtk.unit.Quantity or float + If dimensionless=True, the total work in kT (float). + Otherwise, the unit-bearing total work in units of energy. + """ + return self.get_protocol_work(dimensionless=dimensionless) + self.get_shadow_work(dimensionless=dimensionless) + + @property + def total_work(self): + return self.get_total_work() + + def reset(self): + """ + Manually reset protocol work and other statistics. + """ + self.reset_protocol_work() + super(NonequilibriumLangevinIntegrator, self).reset() + +class AlchemicalNonequilibriumLangevinIntegrator(NonequilibriumLangevinIntegrator): """Allows nonequilibrium switching based on force parameters specified in alchemical_functions. A variable named lambda is switched from 0 to 1 linearly throughout the nsteps of the protocol. The functions can use this to create more complex protocols for other global parameters. @@ -1322,21 +1601,18 @@ class NonequilibriumLangevinIntegrator(LangevinIntegrator): """ def __init__(self, - alchemical_functions, + alchemical_functions=None, splitting="O { V R H R V } O", - temperature=298.0 * simtk.unit.kelvin, - collision_rate=1.0 / simtk.unit.picoseconds, - timestep=1.0 * simtk.unit.femtoseconds, - constraint_tolerance=1e-8, - measure_shadow_work=False, - measure_heat=True, - nsteps_neq=100): + nsteps_neq=100, + *args, + **kwargs): """ Parameters ---------- - alchemical_functions : dict of strings + alchemical_functions : dict of strings, optional, default=None key: value pairs such as "global_parameter" : function_of_lambda where function_of_lambda is a Lepton-compatible string that depends on the variable "lambda" + If not specified, no alchemical functions will be used. splitting : string, default: "O { V R H R V } O" Sequence of R, V, O (and optionally V{i}), and { }substeps to be executed each timestep. There is also an H option, @@ -1346,13 +1622,13 @@ def __init__(self, to V-steps, e.g. "V0" will only use forces from force group 0. "V" will perform a step using all forces. ( will cause metropolization, and must be followed later by a ). - temperature : numpy.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin + temperature : np.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin Fictitious "bath" temperature - collision_rate : numpy.unit.Quantity compatible with 1/picoseconds, default: 91.0/simtk.unit.picoseconds + collision_rate : np.unit.Quantity compatible with 1/picoseconds, default: 91.0/simtk.unit.picoseconds Collision rate - timestep : numpy.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds Integration timestep constraint_tolerance : float, default: 1.0e-8 @@ -1361,165 +1637,126 @@ def __init__(self, measure_shadow_work : boolean, default: False Accumulate the shadow work performed by the symplectic substeps, in the global `shadow_work` - measure_heat : boolean, default: True + measure_heat : boolean, default: False Accumulate the heat exchanged with the bath in each step, in the global `heat` nsteps_neq : int, default: 100 Number of steps in nonequilibrium protocol. Default 100 + This number cannot be changed without creating a new integrator. """ + if alchemical_functions is None: + alchemical_functions = dict() + + if (nsteps_neq < 0) or (nsteps_neq != int(nsteps_neq)): + raise Exception('nsteps_neq must be an integer >= 0') + self._alchemical_functions = alchemical_functions - self._n_steps_neq = nsteps_neq + self._n_steps_neq = nsteps_neq # number of integrator steps # collect the system parameters. self._system_parameters = {system_parameter for system_parameter in alchemical_functions.keys()} # call the base class constructor - super(NonequilibriumLangevinIntegrator, self).__init__(splitting=splitting, temperature=temperature, - collision_rate=collision_rate, timestep=timestep, - constraint_tolerance=constraint_tolerance, - measure_shadow_work=measure_shadow_work, - measure_heat=measure_heat, - ) + kwargs['splitting'] = splitting + super(AlchemicalNonequilibriumLangevinIntegrator, self).__init__(*args, **kwargs) + + def _register_step_types(self): + super(AlchemicalNonequilibriumLangevinIntegrator, self)._register_step_types() + self._register_step_type('H', self._add_alchemical_perturbation_step) - # add some global variables relevant to the integrator - self.add_global_variables(nsteps=nsteps_neq) + def _add_global_variables(self): + """Add the appropriate global parameters to the CustomIntegrator. nsteps refers to the number of + total steps in the protocol. - def update_alchemical_parameters_step(self): + Parameters + ---------- + nsteps : int, greater than 0 + The number of steps in the switching protocol. """ - Update Context parameters according to provided functions. + super(AlchemicalNonequilibriumLangevinIntegrator, self)._add_global_variables() + self.addGlobalVariable('Eold', 0) #old energy value before perturbation + self.addGlobalVariable('Enew', 0) #new energy value after perturbation + self.addGlobalVariable('lambda', 0.0) # parameter switched from 0 <--> 1 during course of integrating internal 'nsteps' of dynamics + self.addGlobalVariable('nsteps', self._n_steps_neq) # total number of NCMC steps to perform; this SHOULD NOT BE CHANGED during the protocol + self.addGlobalVariable('step', 0) # step counter for handling initialization and terminating integration + + # Keep track of number of Hamiltonian updates per nonequilibrium switch + n_H = self._ORV_counts['H'] # number of H updates per integrator step + self._n_lambda_steps = self._n_steps_neq * n_H # number of Hamiltonian increments per switching step + if self._n_steps_neq == 0: + self._n_lambda_steps = 1 # instantaneous switching + self.addGlobalVariable('n_lambda_steps', self._n_lambda_steps) # total number of NCMC steps to perform; this SHOULD NOT BE CHANGED during the protocol + self.addGlobalVariable('lambda_step', 0) + + def _add_update_alchemical_parameters_step(self): + """ + Add step to update Context parameters according to provided functions. """ for context_parameter in self._alchemical_functions: if context_parameter in self._system_parameters: self.addComputeGlobal(context_parameter, self._alchemical_functions[context_parameter]) - def alchemical_perturbation_step(self): + def _add_alchemical_perturbation_step(self): """ Add alchemical perturbation step, accumulating protocol work. + + TODO: Extend this to be able to handle force groups? + """ # Store initial potential energy self.addComputeGlobal("Eold", "energy") - # Use fractional state - self.addComputeGlobal('lambda', '(step+1)/nsteps') + # Update lambda and increment that tracks updates. + self.addComputeGlobal('lambda', '(lambda_step+1)/n_lambda_steps') + self.addComputeGlobal('lambda_step', 'lambda_step + 1') # Update all slaved alchemical parameters - self.update_alchemical_parameters_step() + self._add_update_alchemical_parameters_step() # Accumulate protocol work self.addComputeGlobal("Enew", "energy") - self.addComputeGlobal("protocol_work", "protocol_work + (Enew-Eold)/kT") - - def sanity_check(self, splitting, allowed_characters="H{}RVO0123456789"): - super(NonequilibriumLangevinIntegrator, self).sanity_check(splitting, allowed_characters=allowed_characters) - - def substep_function(self, step_string, measure_shadow_work, measure_heat, n_R, force_group_nV, mts): - """Take step string, and add the appropriate R, V, O, M, or H step with appropriate parameters. + self.addComputeGlobal("protocol_work", "protocol_work + (Enew-Eold)") - The step string input here is a single character (or character + number, for MTS) - - Parameters - ---------- - step_string : str - R, O, V, or Vn (where n is a nonnegative integer specifying force group) - measure_shadow_work : bool - Whether the steps should measure shadow work - measure_heat : bool - Whether the O step should measure heat - n_R : int - The number of R steps per integrator step - force_group_nV : dict - The number of V steps per integrator step per force group. {0: nV} if not mts - mts : bool - Whether the integrator is a multiple timestep integrator - """ - - if step_string == "O": - self.O_step(measure_heat) - elif step_string == "R": - self.R_step(measure_shadow_work, n_R) - elif step_string == "{": - self.begin_metropolize() - elif step_string == "}": - self.metropolize() - elif step_string[0] == "V": - # get the force group for this update--it's the number after the V - force_group = step_string[1:] - self.V_step(force_group, measure_shadow_work, force_group_nV, mts) - elif step_string == "H": - self.alchemical_perturbation_step() - - def add_integrator_steps(self, splitting, measure_shadow_work, measure_heat, ORV_counts, force_group_nV, mts): + def _add_integrator_steps(self): """ Override the base class to insert reset steps around the integrator. """ - #if the step is zero, + + # First step: Constrain positions and velocities and reset work accumulators and alchemical integrators self.beginIfBlock('step = 0') self.addConstrainPositions() self.addConstrainVelocities() - self.reset_work_step() - self.alchemical_reset_step() - self.endBlock() - - #call the superclass function to insert the appropriate steps, provided the step number is less than n_steps - self.beginIfBlock("step < nsteps") - super(NonequilibriumLangevinIntegrator, self).add_integrator_steps(splitting, measure_shadow_work, - measure_heat, ORV_counts, - force_group_nV, mts) - - #increment the step number - self.addComputeGlobal("step", "step + 1") - + self._add_reset_protocol_work_step() + self._add_alchemical_reset_step() self.endBlock() + # Main body + if self._n_steps_neq == 0: + # If nsteps = 0, we need to force execution on the first step only. + self.beginIfBlock('step = 0') + super(AlchemicalNonequilibriumLangevinIntegrator, self)._add_integrator_steps() + self.addComputeGlobal("step", "step + 1") + self.endBlock() + else: + #call the superclass function to insert the appropriate steps, provided the step number is less than n_steps + self.beginIfBlock("step < nsteps") + super(AlchemicalNonequilibriumLangevinIntegrator, self)._add_integrator_steps() + self.addComputeGlobal("step", "step + 1") + self.endBlock() - def add_global_variables(self, nsteps): - """Add the appropriate global parameters to the CustomIntegrator. nsteps refers to the number of - total steps in the protocol. - - Parameters - ---------- - nsteps : int, greater than 0 - The number of steps in the switching protocol. - """ - self.addGlobalVariable('Eold', 0) #old energy value before perturbation - self.addGlobalVariable('Enew', 0) #new energy value after perturbation - self.addGlobalVariable('lambda', 0.0) # parameter switched from 0 <--> 1 during course of integrating internal 'nsteps' of dynamics - self.addGlobalVariable('kinetic', 0.0) # kinetic energy - self.addGlobalVariable('nsteps', nsteps) # total number of NCMC steps to perform - self.addGlobalVariable('step', 0) # current NCMC step number - self.addGlobalVariable('protocol_work', 0) # work performed by NCMC protocol - - def alchemical_reset_step(self): + def _add_alchemical_reset_step(self): """ Reset the alchemical lambda to its starting value - This is 1 for reverse and 0 for forward """ self.addComputeGlobal("lambda", "0") + self.addComputeGlobal("protocol_work", "0") + self.addComputeGlobal("step", "0") + self.addComputeGlobal("lambda_step", "0") + # Add all dependent parameters + self._add_update_alchemical_parameters_step() - self.addComputeGlobal("protocol_work", "0.0") - if self._measure_shadow_work: - self.addComputeGlobal("shadow_work", "0.0") - self.addComputeGlobal("step", "0.0") - #add all dependent parameters - self.update_alchemical_parameters_step() - - def reset_work_step(self): - """ - This step resets work statistics that have been accumulated. - """ - self.addComputeGlobal("protocol_work", "0.0") - self.addComputeGlobal("shadow_work", "0.0") - - def reset_integrator(self): - """ - Manually reset the work statistics and step - """ - self.setGlobalVariableByName("step", 0) - - - -class ExternalPerturbationLangevinIntegrator(LangevinIntegrator): +class ExternalPerturbationLangevinIntegrator(NonequilibriumLangevinIntegrator): """ LangevinSplittingIntegrator that accounts for external perturbations and tracks protocol work. An example of an external perturbation could be changing the forcefield parameters via @@ -1535,30 +1772,20 @@ class ExternalPerturbationLangevinIntegrator(LangevinIntegrator): where integrator is an instance of ExternalPerturbationLangevinIntegrator. """ - def __init__(self, - splitting="V R O R V", - temperature=298.0 * simtk.unit.kelvin, - collision_rate=1.0 / simtk.unit.picoseconds, - timestep=1.0 * simtk.unit.femtoseconds, - constraint_tolerance=1e-8, - measure_shadow_work=False, - measure_heat=True): - + def __init__(self, *args, **kwargs): + super(ExternalPerturbationLangevinIntegrator, self).__init__(*args, **kwargs) - super(ExternalPerturbationLangevinIntegrator, self).__init__(splitting=splitting, - temperature=temperature, - collision_rate=collision_rate, - timestep=timestep, - constraint_tolerance=constraint_tolerance, - measure_shadow_work=measure_shadow_work, - measure_heat=measure_heat) + def reset(self): + super(ExternalPerturbationLangevinIntegrator, self).reset() + self.setGlobalVariableByName('first_step', 0) - self.addGlobalVariable("protocol_work", 0) + def _add_global_variables(self): + super(ExternalPerturbationLangevinIntegrator, self)._add_global_variables() self.addGlobalVariable("perturbed_pe", 0) self.addGlobalVariable("unperturbed_pe", 0) self.addGlobalVariable("first_step", 0) - def add_integrator_steps(self, splitting, measure_shadow_work, measure_heat, ORV_counts, force_group_nV, mts): + def _add_integrator_steps(self): self.addComputeGlobal("perturbed_pe", "energy") # Assumes no perturbation is done before doing the initial MD step. self.beginIfBlock("first_step < 1") @@ -1566,21 +1793,19 @@ def add_integrator_steps(self, splitting, measure_shadow_work, measure_heat, ORV self.addComputeGlobal("unperturbed_pe", "energy") self.addComputeGlobal("protocol_work", "0.0") self.endBlock() + + # Calculate the protocol work self.addComputeGlobal("protocol_work", "protocol_work + (perturbed_pe - unperturbed_pe)") - super(ExternalPerturbationLangevinIntegrator, self).add_integrator_steps(splitting, measure_shadow_work, measure_heat, ORV_counts, force_group_nV, mts) - self.addComputeGlobal("unperturbed_pe", "energy") + # Computing context updates, such as from the barostat, _after_ computing protocol work. + super(ExternalPerturbationLangevinIntegrator, self)._add_integrator_steps() + + # Store final energy before perturbation + self.addComputeGlobal("unperturbed_pe", "energy") class VVVRIntegrator(LangevinIntegrator): """Create a velocity Verlet with velocity randomization (VVVR) integrator.""" - def __init__(self, - temperature=298.0 * simtk.unit.kelvin, - collision_rate=91.0 / simtk.unit.picoseconds, - timestep=1.0 * simtk.unit.femtoseconds, - constraint_tolerance=1e-8, - measure_shadow_work=False, - measure_heat=True, - ): + def __init__(self, *args, **kwargs): """Create a velocity verlet with velocity randomization (VVVR) integrator. ----- This integrator is equivalent to a Langevin integrator in the velocity Verlet discretization with a @@ -1598,41 +1823,27 @@ def __init__(self, -------- Create a VVVR integrator. >>> temperature = 298.0 * simtk.unit.kelvin - >>> collision_rate = 91.0 / simtk.unit.picoseconds + >>> collision_rate = 1.0 / simtk.unit.picoseconds >>> timestep = 1.0 * simtk.unit.femtoseconds >>> integrator = VVVRIntegrator(temperature, collision_rate, timestep) """ - LangevinIntegrator.__init__(self, splitting="O V R V O", - temperature=temperature, - collision_rate=collision_rate, - timestep=timestep, - constraint_tolerance=constraint_tolerance, - measure_shadow_work=measure_shadow_work, - measure_heat=measure_heat, - ) - + kwargs['splitting'] = "O V R V O" + super(VVVRIntegrator, self).__init__(*args, **kwargs) class BAOABIntegrator(LangevinIntegrator): - """Create a velocity Verlet with velocity randomization (VVVR) integrator.""" - def __init__(self, - temperature=298.0 * simtk.unit.kelvin, - collision_rate=1.0 / simtk.unit.picoseconds, - timestep=1.0 * simtk.unit.femtoseconds, - constraint_tolerance=1e-8, - measure_shadow_work=False, - measure_heat=True - ): + """Create a BAOAB integrator.""" + def __init__(self, *args, **kwargs): """Create an integrator of Langevin dynamics using the BAOAB operator splitting. Parameters ---------- - temperature : numpy.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin + temperature : np.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin Fictitious "bath" temperature - collision_rate : numpy.unit.Quantity compatible with 1/picoseconds, default: 91.0/simtk.unit.picoseconds + collision_rate : np.unit.Quantity compatible with 1/picoseconds, default: 91.0/simtk.unit.picoseconds Collision rate - timestep : numpy.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds Integration timestep constraint_tolerance : float, default: 1.0e-8 @@ -1641,7 +1852,7 @@ def __init__(self, measure_shadow_work : boolean, default: False Accumulate the shadow work performed by the symplectic substeps, in the global `shadow_work` - measure_heat : boolean, default: True + measure_heat : boolean, default: False Accumulate the heat exchanged with the bath in each step, in the global `heat` References @@ -1653,31 +1864,17 @@ def __init__(self, -------- Create a BAOAB integrator. >>> temperature = 298.0 * simtk.unit.kelvin - >>> collision_rate = 91.0 / simtk.unit.picoseconds + >>> collision_rate = 1.0 / simtk.unit.picoseconds >>> timestep = 1.0 * simtk.unit.femtoseconds >>> integrator = BAOABIntegrator(temperature, collision_rate, timestep) """ - LangevinIntegrator.__init__(self, splitting="V R O R V", - temperature=temperature, - collision_rate=collision_rate, - timestep=timestep, - constraint_tolerance=constraint_tolerance, - measure_shadow_work=measure_shadow_work, - measure_heat=measure_heat - ) - + kwargs['splitting'] = "V R O R V" + super(BAOABIntegrator, self).__init__(*args, **kwargs) class GeodesicBAOABIntegrator(LangevinIntegrator): """Create a geodesic-BAOAB integrator.""" - def __init__(self, K_r=2, - temperature=298.0 * simtk.unit.kelvin, - collision_rate=1.0 / simtk.unit.picoseconds, - timestep=1.0 * simtk.unit.femtoseconds, - constraint_tolerance=1e-8, - measure_shadow_work=False, - measure_heat=True - ): + def __init__(self, K_r=2, *args, **kwargs): """Create a geodesic BAOAB Langevin integrator. Parameters @@ -1685,13 +1882,13 @@ def __init__(self, K_r=2, K_r : integer, default: 2 Number of geodesic drift steps. - temperature : numpy.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin + temperature : np.unit.Quantity compatible with kelvin, default: 298.0*simtk.unit.kelvin Fictitious "bath" temperature - collision_rate : numpy.unit.Quantity compatible with 1/picoseconds, default: 91.0/simtk.unit.picoseconds + collision_rate : np.unit.Quantity compatible with 1/picoseconds, default: 1.0/simtk.unit.picoseconds Collision rate - timestep : numpy.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds + timestep : np.unit.Quantity compatible with femtoseconds, default: 1.0*simtk.unit.femtoseconds Integration timestep constraint_tolerance : float, default: 1.0e-8 @@ -1700,7 +1897,7 @@ def __init__(self, K_r=2, measure_shadow_work : boolean, default: False Accumulate the shadow work performed by the symplectic substeps, in the global `shadow_work` - measure_heat : boolean, default: True + measure_heat : boolean, default: False Accumulate the heat exchanged with the bath in each step, in the global `heat` References @@ -1712,26 +1909,16 @@ def __init__(self, K_r=2, -------- Create a geodesic BAOAB integrator. >>> temperature = 298.0 * simtk.unit.kelvin - >>> collision_rate = 91.0 / simtk.unit.picoseconds + >>> collision_rate = 1.0 / simtk.unit.picoseconds >>> timestep = 1.0 * simtk.unit.femtoseconds >>> integrator = GeodesicBAOABIntegrator(K_r=3, temperature=temperature, collision_rate=collision_rate, timestep=timestep) """ - splitting = " ".join(["V"] + ["R"] * K_r + ["O"] + ["R"] * K_r + ["V"]) - LangevinIntegrator.__init__(self, splitting=splitting, - temperature=temperature, - collision_rate=collision_rate, - timestep=timestep, - constraint_tolerance=constraint_tolerance, - measure_shadow_work=measure_shadow_work, - measure_heat=measure_heat - ) - + kwargs['splitting'] = " ".join(["V"] + ["R"] * K_r + ["O"] + ["R"] * K_r + ["V"]) + super(GeodesicBAOABIntegrator, self).__init__(*args, **kwargs) class GHMCIntegrator(LangevinIntegrator): - def __init__(self, temperature=298.0 * simtk.unit.kelvin, collision_rate=1.0 / simtk.unit.picoseconds, - timestep=1.0 * simtk.unit.femtoseconds, constraint_tolerance=1.0e-8, measure_shadow_work=False, - measure_heat=True): + def __init__(self, *args, **kwargs): """ Create a generalized hybrid Monte Carlo (GHMC) integrator. @@ -1763,7 +1950,7 @@ def __init__(self, temperature=298.0 * simtk.unit.kelvin, collision_rate=1.0 / s Create a GHMC integrator. >>> temperature = 298.0 * simtk.unit.kelvin - >>> collision_rate = 91.0 / simtk.unit.picoseconds + >>> collision_rate = 1.0 / simtk.unit.picoseconds >>> timestep = 1.0 * simtk.unit.femtoseconds >>> integrator = GHMCIntegrator(temperature, collision_rate, timestep) @@ -1772,11 +1959,9 @@ def __init__(self, temperature=298.0 * simtk.unit.kelvin, collision_rate=1.0 / s Lelievre T, Stoltz G, and Rousset M. Free Energy Computations: A Mathematical Perspective http://www.amazon.com/Free-Energy-Computations-Mathematical-Perspective/dp/1848162472 """ + kwargs['splitting'] = "O { V R V } O" + super(GHMCIntegrator, self).__init__(*args, **kwargs) - super(GHMCIntegrator, self).__init__(splitting="O { V R V }", temperature=temperature, collision_rate=collision_rate, - timestep=timestep, - constraint_tolerance=constraint_tolerance, - measure_shadow_work=measure_shadow_work, measure_heat=measure_heat) if __name__ == '__main__': import doctest doctest.testmod() diff --git a/openmmtools/mcmc.py b/openmmtools/mcmc.py index 506ae3d37..9d86136a2 100644 --- a/openmmtools/mcmc.py +++ b/openmmtools/mcmc.py @@ -1,5 +1,25 @@ #!/usr/bin/env python +""" + +COPYRIGHT AND LICENSE + +@author John D. Chodera + +All code in this repository is released under the MIT License. + +This program is free software: you can redistribute it and/or modify it under +the terms of the MIT License. + +This program is distributed in the hope that it will be useful, but WITHOUT ANY +WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A +PARTICULAR PURPOSE. See the MIT License for more details. + +You should have received a copy of the MIT License along with this program. + +""" + + # ============================================================================= # MODULE DOCSTRING # ============================================================================= @@ -83,27 +103,6 @@ >>> dummy_cache = cache.DummyContextCache(platform=reference_platform) >>> ghmc_move = GHMCMove(context_cache=dummy_cache) - - - -COPYRIGHT AND LICENSE - -@author John D. Chodera - -All code in this repository is released under the GNU General Public License. - -This program is free software: you can redistribute it and/or modify it under -the terms of the GNU General Public License as published by the Free Software -Foundation, either version 3 of the License, or (at your option) any later -version. - -This program is distributed in the hope that it will be useful, but WITHOUT ANY -WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A -PARTICULAR PURPOSE. See the GNU General Public License for more details. - -You should have received a copy of the GNU General Public License along with -this program. If not, see . - """ # ============================================================================= @@ -289,7 +288,7 @@ def minimize(self, tolerance=1.0*unit.kilocalories_per_mole/unit.angstroms, # Retrieve data. self.sampler_state.update_from_context(context) - timer.report_timing() + #timer.report_timing() # ============================================================================= @@ -534,9 +533,16 @@ def serialize_error(self, path_files_prefix): # Serialize MCMCMove. import json + + # Create class to encode quantities + class quantity_encoder(json.JSONEncoder): + def default(self, o): + if type(o) in [unit.quantity.Quantity, unit.unit.Unit]: + return str(o) + super(quantity_encoder, self).default(o) serialized_move = utils.serialize(self.move) with open(os.path.join(path_files_prefix + '-move.json'), 'w') as f: - json.dump(serialized_move, f) + json.dump(serialized_move, f, cls=quantity_encoder) # Serialize Context. openmm_state = self.context.getState(getPositions=True, getVelocities=True, @@ -565,6 +571,9 @@ class BaseIntegratorMove(object): context_cache : openmmtools.cache.ContextCache, optional The ContextCache to use for Context creation. If None, the global cache openmmtools.cache.global_context_cache is used (default is None). + reassign_velocities : bool, optional + If True, the velocities will be reassigned from the Maxwell-Boltzmann + distribution at the beginning of the move (default is False). restart_attempts : int, optional When greater than 0, if after the integration there are NaNs in energies, the move will restart. When the integrator has a random component, this @@ -575,6 +584,7 @@ class BaseIntegratorMove(object): ---------- n_steps : int context_cache : openmmtools.cache.ContextCache + reassign_velocities : bool restart_attempts : int or None Examples @@ -592,7 +602,7 @@ class BaseIntegratorMove(object): ... def _before_integration(self, context, thermodynamic_state): ... print('Setting velocities') ... context.setVelocitiesToTemperature(thermodynamic_state.temperature) - ... def _after_integration(self, context): + ... def _after_integration(self, context, thermodynamic_state): ... print('Reading statistics') ... >>> alanine = testsystems.AlanineDipeptideVacuum() @@ -605,9 +615,11 @@ class BaseIntegratorMove(object): """ - def __init__(self, n_steps, context_cache=None, n_restart_attempts=0): + def __init__(self, n_steps, context_cache=None, + reassign_velocities=False, n_restart_attempts=0): self.n_steps = n_steps self.context_cache = context_cache + self.reassign_velocities = reassign_velocities self.n_restart_attempts = n_restart_attempts def apply(self, thermodynamic_state, sampler_state): @@ -644,29 +656,42 @@ def apply(self, thermodynamic_state, sampler_state): timer.start("{}: Context request".format(move_name)) context, integrator = context_cache.get_context(thermodynamic_state, integrator) timer.stop("{}: Context request".format(move_name)) - logger.debug("{}: Context obtained, platform is {}".format( - move_name, context.getPlatform().getName())) + #logger.debug("{}: Context obtained, platform is {}".format( + # move_name, context.getPlatform().getName())) # Perform the integration. for attempt_counter in range(self.n_restart_attempts + 1): - sampler_state.apply_to_context(context) + # If we reassign velocities, we can ignore the ones in sampler_state. + sampler_state.apply_to_context(context, ignore_velocities=self.reassign_velocities) + if self.reassign_velocities: + context.setVelocitiesToTemperature(thermodynamic_state.temperature) + + # Subclasses may implement _before_integration(). self._before_integration(context, thermodynamic_state) - # Run dynamics. - timer.start("{}: step({})".format(move_name, self.n_steps)) - integrator.step(self.n_steps) - timer.stop("{}: step({})".format(move_name, self.n_steps)) + try: + # Run dynamics. + timer.start("{}: step({})".format(move_name, self.n_steps)) + integrator.step(self.n_steps) + except Exception: + # Catches particle positions becoming nan during integration. + restart = True + else: + timer.stop("{}: step({})".format(move_name, self.n_steps)) + + # We get also velocities here even if we don't need them because we + # will recycle this State to update the sampler state object. This + # way we won't need a second call to Context.getState(). + context_state = context.getState(getPositions=True, getVelocities=True, getEnergy=True, + enforcePeriodicBox=thermodynamic_state.is_periodic) - # We get also velocities here even if we don't need them because we - # will recycle this State to update the sampler state object. This - # way we won't need a second call to Context.getState(). - context_state = context.getState(getPositions=True, getVelocities=True, getEnergy=True, - enforcePeriodicBox=thermodynamic_state.is_periodic) + # Check for NaNs in energies. + potential_energy = context_state.getPotentialEnergy() + restart = np.isnan(potential_energy.value_in_unit(potential_energy.unit)) - # Check for NaNs in energies. - potential_energy = context_state.getPotentialEnergy() - if np.isnan(potential_energy.value_in_unit(potential_energy.unit)): + # Restart the move if we found NaNs. + if restart: err_msg = ('Potential energy is NaN after {} attempts of integration ' 'with move {}'.format(attempt_counter, self.__class__.__name__)) @@ -682,14 +707,14 @@ def apply(self, thermodynamic_state, sampler_state): break # Subclasses can read here info from the context to update internal statistics. - self._after_integration(context) + self._after_integration(context, thermodynamic_state) # Updated sampler state. timer.start("{}: update sampler state".format(move_name)) sampler_state.update_from_context(context_state) timer.stop("{}: update sampler state".format(move_name)) - timer.report_timing() + #timer.report_timing() @abc.abstractmethod def _get_integrator(self, thermodynamic_state): @@ -700,7 +725,7 @@ def _before_integration(self, context, thermodynamic_state): """Execute code after Context creation and before integration.""" pass - def _after_integration(self, context): + def _after_integration(self, context, thermodynamic_state): """Execute code after integration. After this point there are no guarantees that the Context will still @@ -714,10 +739,12 @@ def __getstate__(self): else: context_cache_serialized = utils.serialize(self.context_cache) return dict(n_steps=self.n_steps, context_cache=context_cache_serialized, + reassign_velocities=self.reassign_velocities, n_restart_attempts=self.n_restart_attempts) def __setstate__(self, serialization): self.n_steps = serialization['n_steps'] + self.reassign_velocities = serialization['reassign_velocities'] self.n_restart_attempts = serialization['n_restart_attempts'] if serialization['context_cache'] is None: self.context_cache = None @@ -849,7 +876,7 @@ def apply(self, thermodynamic_state, sampler_state): # Compute the energy of the proposed positions. sampler_state.positions[atom_subset] = proposed_positions - sampler_state.apply_to_context(context) + sampler_state.apply_to_context(context, ignore_velocities=True) proposed_energy = thermodynamic_state.reduced_potential(context) # Accept or reject with Metropolis criteria. @@ -864,7 +891,7 @@ def apply(self, thermodynamic_state, sampler_state): # Print timing information. timer.stop(benchmark_id) - timer.report_timing() + #timer.report_timing() def __getstate__(self): if self.context_cache is None: @@ -1052,10 +1079,11 @@ class LangevinDynamicsMove(BaseIntegratorMove): def __init__(self, timestep=1.0*unit.femtosecond, collision_rate=10.0/unit.picoseconds, n_steps=1000, reassign_velocities=False, **kwargs): - super(LangevinDynamicsMove, self).__init__(n_steps=n_steps, **kwargs) + super(LangevinDynamicsMove, self).__init__(n_steps=n_steps, + reassign_velocities=reassign_velocities, + **kwargs) self.timestep = timestep self.collision_rate = collision_rate - self.reassign_velocities = reassign_velocities def apply(self, thermodynamic_state, sampler_state): """Apply the Langevin dynamics MCMC move. @@ -1078,26 +1106,18 @@ def __getstate__(self): serialization = super(LangevinDynamicsMove, self).__getstate__() serialization['timestep'] = self.timestep serialization['collision_rate'] = self.collision_rate - serialization['reassign_velocities'] = self.reassign_velocities return serialization def __setstate__(self, serialization): super(LangevinDynamicsMove, self).__setstate__(serialization) self.timestep = serialization['timestep'] self.collision_rate = serialization['collision_rate'] - self.reassign_velocities = serialization['reassign_velocities'] def _get_integrator(self, thermodynamic_state): """Implement BaseIntegratorMove._get_integrator().""" return openmm.LangevinIntegrator(thermodynamic_state.temperature, self.collision_rate, self.timestep) - def _before_integration(self, context, thermodynamic_state): - """Override BaseIntegratorMove._before_integration().""" - if self.reassign_velocities: - # Assign Maxwell-Boltzmann velocities. - context.setVelocitiesToTemperature(thermodynamic_state.temperature) - # ============================================================================= # GENERALIZED HYBRID MONTE CARLO MOVE @@ -1260,7 +1280,7 @@ def _get_integrator(self, thermodynamic_state): collision_rate=self.collision_rate, timestep=self.timestep) - def _after_integration(self, context): + def _after_integration(self, context, thermodynamic_state): """Implement BaseIntegratorMove._after_integration().""" integrator = context.getIntegrator() diff --git a/openmmtools/scripts/test_openmm_platforms.py b/openmmtools/scripts/test_openmm_platforms.py index 5ebdd7efe..a19dcb33a 100644 --- a/openmmtools/scripts/test_openmm_platforms.py +++ b/openmmtools/scripts/test_openmm_platforms.py @@ -14,19 +14,16 @@ @author John D. Chodera -All code in this repository is released under the GNU General Public License. +All code in this repository is released under the MIT License. This program is free software: you can redistribute it and/or modify it under -the terms of the GNU General Public License as published by the Free Software -Foundation, either version 3 of the License, or (at your option) any later -version. +the terms of the MIT License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A -PARTICULAR PURPOSE. See the GNU General Public License for more details. +PARTICULAR PURPOSE. See the MIT License for more details. -You should have received a copy of the GNU General Public License along with -this program. If not, see . +You should have received a copy of the MIT License along with this program. TODO diff --git a/openmmtools/states.py b/openmmtools/states.py index bcf1e6379..09e009df0 100644 --- a/openmmtools/states.py +++ b/openmmtools/states.py @@ -15,7 +15,10 @@ # ============================================================================= import abc +import sys import copy +import zlib +import weakref import numpy as np from simtk import openmm, unit @@ -235,7 +238,7 @@ class ThermodynamicState(object): >>> pressure = 1.0*unit.atmosphere >>> state.pressure = pressure >>> state.pressure - Quantity(value=1.01325, unit=bar) + Quantity(value=1.0, unit=atmosphere) >>> state.volume is None True @@ -287,14 +290,14 @@ def system(self): The returned system is a copy and can be modified without altering the internal state of ThermodynamicState. In order to ensure a consistent thermodynamic state, the system has - a Thermostat force. You can use get_system() to obtained a + a Thermostat force. You can use `get_system()` to obtain a copy of the system without the thermostat. The method - create_context then takes care of removing the thermostat + `create_context()` then takes care of removing the thermostat when an integrator with a coupled heat bath is used (e.g. - LangevinIntegrator). + `LangevinIntegrator`). It can be set only to a system which is consistent with the - current thermodynamic state. Use set_system() if you want to + current thermodynamic state. Use `set_system()` if you want to correct the thermodynamic state of the system automatically before assignment. @@ -304,9 +307,6 @@ def system(self): ThermodynamicState.set_system ThermodynamicState.create_context - Examples - -------- - """ return self.get_system() @@ -363,16 +363,9 @@ def set_system(self, system, fix_state=False): >>> state.set_system(alanine.system, fix_state=True) """ + # Copy the system to avoid modifications during standardization. system = copy.deepcopy(system) - if fix_state: - self._set_system_thermostat(system, self.temperature) - barostat = self._set_system_pressure(system, self.pressure) - if barostat is not None: - self._set_barostat_temperature(barostat, self.temperature) - else: - self._check_system_consistency(system) - self._system = system - self._cached_standard_system_hash = None # Invalidate cache. + self._unsafe_set_system(system, fix_state) def get_system(self, remove_thermostat=False, remove_barostat=False): """Manipulate and return the system. @@ -419,33 +412,43 @@ def get_system(self, remove_thermostat=False, remove_barostat=False): [] """ - system = copy.deepcopy(self._system) - if remove_thermostat: - self._remove_thermostat(system) + system = copy.deepcopy(self._standard_system) + + # Remove or configure standard pressure barostat. if remove_barostat: self._pop_barostat(system) + else: # Set pressure of standard barostat. + self._set_system_pressure(system, self.pressure) + + # Set temperature of standard thermostat and barostat. + if not (remove_barostat and remove_thermostat): + self._set_system_temperature(system, self.temperature) + + # Remove or configure standard temperature thermostat. + if remove_thermostat: + self._remove_thermostat(system) + return system @property def temperature(self): """Constant temperature of the thermodynamic state.""" - return self._thermostat.getDefaultTemperature() + return self._temperature @temperature.setter def temperature(self, value): if value is None: raise ThermodynamicsError(ThermodynamicsError.NONE_TEMPERATURE) - self._set_system_thermostat(self._system, value) - barostat = self._barostat - if barostat is not None: - self._set_barostat_temperature(barostat, value) + self._temperature = value @property def kT(self): + """Thermal energy per mole.""" return constants.kB * self.temperature @property def beta(self): + """Thermodynamic beta in units of mole/energy.""" return 1.0 / self.kT @property @@ -457,17 +460,22 @@ def pressure(self): If it is set to None, the barostat will be removed. """ - barostat = self._barostat - if barostat is None: - return None - return barostat.getDefaultPressure() + return self._pressure @pressure.setter - def pressure(self, value): - # Invalidate cache if the ensemble changes. - if (value is None) != (self._barostat is None): - self._cached_standard_system_hash = None - self._set_system_pressure(self._system, value) + def pressure(self, new_pressure): + old_pressure = self._pressure + self._pressure = new_pressure + + # If we change ensemble, we need to modify the standard system. + if (new_pressure is None) != (old_pressure is None): + # The barostat will be removed/added since fix_state is True. + try: + self.set_system(self._standard_system, fix_state=True) + except ThermodynamicsError: + # Restore old pressure to keep object consistent. + self._pressure = old_pressure + raise @property def barostat(self): @@ -482,50 +490,61 @@ def barostat(self): this to None will place the system in an NVT ensemble. """ - return copy.deepcopy(self._barostat) + # Retrieve the barostat with standard temperature/pressure, then + # set temperature and pressure to the thermodynamic state values. + barostat = copy.deepcopy(self._find_barostat(self._standard_system)) + if barostat is not None: # NPT ensemble. + self._set_barostat_pressure(barostat, self.pressure) + self._set_barostat_temperature(barostat, self.temperature) + return barostat @barostat.setter - def barostat(self, value): - if value is None: - # Reset the standard system hash only if we actually switch to NVT. - if self._pop_barostat(self._system) is not None: - self._cached_standard_system_hash = None - else: - old_barostat = self._pop_barostat(self._system) - new_barostat = copy.deepcopy(value) - self._system.addForce(new_barostat) - try: - self._check_internal_consistency() - except Exception as e: - # Restore old barostat to leave state consistent. - self.barostat = old_barostat - raise e - self._cached_standard_system_hash = None + def barostat(self, new_barostat): + # If None, just remove the barostat from the standard system. + if new_barostat is None: + self.pressure = None + return + + # Remember old pressure in case something goes wrong. + old_pressure = self.pressure + + # Build the system with the new barostat. + system = self.get_system(remove_barostat=True) + system.addForce(copy.deepcopy(new_barostat)) + + # Update the internally stored standard system, and restore the old + # pressure if something goes wrong (e.g. the system is not periodic). + try: + self._pressure = new_barostat.getDefaultPressure() + self._unsafe_set_system(system, fix_state=False) + except ThermodynamicsError: + self._pressure = old_pressure + raise @property def volume(self): - """Constant volume of the thermodynamic state. + """Constant volume of the thermodynamic state (read-only). - Read-only. If the volume is allowed to fluctuate, or if the - system is not in a periodic box this is None. + If the volume is allowed to fluctuate, or if the system is + not in a periodic box this is None. """ if self.pressure is not None: # Volume fluctuates. return None - if not self._system.usesPeriodicBoundaryConditions(): + if not self._standard_system.usesPeriodicBoundaryConditions(): return None - box_vectors = self._system.getDefaultPeriodicBoxVectors() + box_vectors = self._standard_system.getDefaultPeriodicBoxVectors() return _box_vectors_volume(box_vectors) @property def n_particles(self): """Number of particles (read-only).""" - return self._system.getNumParticles() + return self._standard_system.getNumParticles() @property def is_periodic(self): """True if the system is in a periodic box (read-only).""" - return self._system.usesPeriodicBoundaryConditions() + return self._standard_system.usesPeriodicBoundaryConditions() def reduced_potential(self, context_state): """Reduced potential in this thermodynamic state. @@ -629,8 +648,8 @@ def is_state_compatible(self, thermodynamic_state): The property is symmetric and transitive. This is faster than checking compatibility of a Context object - through is_context_compatible since, and it should be preferred - when possible. + through is_context_compatible, and it should be preferred when + possible. Parameters ---------- @@ -703,7 +722,20 @@ def is_context_compatible(self, context): ThermodynamicState.is_state_compatible """ - context_system_hash = self._get_standard_system_hash(context.getSystem()) + # Avoid modifying the context system during standardization. + context_system = copy.deepcopy(context.getSystem()) + context_integrator = context.getIntegrator() + + # If the temperature is controlled by the integrator, the compatibility + # is independent on the parameters of the thermostat, so we add one + # identical to self._standard_system. We don't care if the integrator's + # temperature != self.temperature, so we set check_consistency=False. + if self._is_integrator_thermostated(context_integrator, check_consistency=False): + thermostat = self._find_thermostat(self._standard_system) + context_system.addForce(copy.deepcopy(thermostat)) + + # Compute and compare standard system hash. + context_system_hash = self._standardize_and_hash(context_system) is_compatible = self._standard_system_hash == context_system_hash return is_compatible @@ -776,12 +808,11 @@ def create_context(self, integrator, platform=None): # With CompoundIntegrator, at least one must be thermostated. is_thermostated = self._is_integrator_thermostated(integrator) - # If integrator is coupled to heat bath, remove system thermostat. - system = copy.deepcopy(self._system) - if is_thermostated: - self._remove_thermostat(system) + # Get a copy of the system. If integrator is coupled + # to heat bath, remove the system thermostat. + system = self.get_system(remove_thermostat=is_thermostated) - # Create platform. + # Create context. if platform is None: return openmm.Context(system, integrator) else: @@ -836,7 +867,7 @@ def apply_to_context(self, context): # Apply pressure and temperature to barostat. barostat = self._find_barostat(system) if barostat is not None: - if self._barostat is None: + if self._pressure is None: # The context is NPT but this is NVT. raise ThermodynamicsError(ThermodynamicsError.INCOMPATIBLE_ENSEMBLE) @@ -853,7 +884,7 @@ def apply_to_context(self, context): getParameters=True) context.reinitialize() context.setState(openmm_state) - elif self._barostat is not None: + elif self._pressure is not None: # The context is NVT but this is NPT. raise ThermodynamicsError(ThermodynamicsError.INCOMPATIBLE_ENSEMBLE) @@ -868,26 +899,81 @@ def apply_to_context(self, context): integrator = context.getIntegrator() self._set_integrator_temperature(integrator) - def __getstate__(self): - """Return a dictionary representation of the state.""" - # We serialize the standardized system, with temperature and pressure. - # This way, if the user wants to store multiple compatible ThermodynamicStates - # it is possible to store only one system for all of them, greatly reducing - # the hard disk consumption. - standardized_system = copy.deepcopy(self._system) - self._standardize_system(standardized_system) - serialized_system = openmm.XmlSerializer.serialize(standardized_system) - # We might as well update the cached hash. - if self._cached_standard_system_hash is None: - self._cached_standard_system_hash = serialized_system.__hash__() + # ------------------------------------------------------------------------- + # Magic methods + # ------------------------------------------------------------------------- + + def __copy__(self): + """Overwrite normal implementation to share standard system.""" + cls = self.__class__ + new_state = cls.__new__(cls) + new_state.__dict__.update({k: v for k, v in self.__dict__.items() + if k != '_standard_system'}) + new_state.__dict__['_standard_system'] = self._standard_system + return new_state + + def __deepcopy__(self, memo): + """Overwrite normal implementation to share standard system.""" + cls = self.__class__ + new_state = cls.__new__(cls) + memo[id(self)] = new_state + for k, v in self.__dict__.items(): + if k != '_standard_system': + new_state.__dict__[k] = copy.deepcopy(v, memo) + new_state.__dict__['_standard_system'] = self._standard_system + return new_state + + _ENCODING = 'utf-8' + + def __getstate__(self, skip_system=False): + """Return a dictionary representation of the state. + + Zlib compresses the serialized system after its created + Many alchemical systems have very long serializations, so this method helps reduce space in memory and on disk + Forces encoding for compatibility between separate Python installs (utf-8 by default) + + Parameters + ---------- + skip_system: bool, Default: False + Chooses whether or not to get the serialized system as the part of the return. + If False, then the serialized system is computed and returned + If True, Then "None" is returned for the "standard_system" + + """ + serialized_system = None + if not skip_system: + serialized_system = openmm.XmlSerializer.serialize(self._standard_system) + serialized_system = zlib.compress(serialized_system.encode(self._ENCODING)) return dict(standard_system=serialized_system, temperature=self.temperature, pressure=self.pressure) def __setstate__(self, serialization): """Set the state from a dictionary representation.""" - deserialized_system = openmm.XmlSerializer.deserialize(serialization['standard_system']) - self._initialize(deserialized_system, temperature=serialization['temperature'], - pressure=serialization['pressure']) + self._temperature = serialization['temperature'] + self._pressure = serialization['pressure'] + + serialized_system = serialization['standard_system'] + # Decompress system, if need be + try: + serialized_system = zlib.decompress(serialized_system) + # Py2 returns the string, Py3 returns a byte string to decode, but if we + # decode the string in Py2 we get a unicode object that OpenMM can't parse. + if sys.version_info > (3, 0): + serialized_system = serialized_system.decode(self._ENCODING) + except (TypeError, zlib.error): # Py3/2 throws different error types + # Catch the "serialization is not compressed" error, do nothing to string. + # Preserves backwards compatibility + pass + + self._standard_system_hash = serialized_system.__hash__() + + # Check first if we have already the system in the cache. + try: + self._standard_system = self._standard_system_cache[self._standard_system_hash] + except KeyError: + system = openmm.XmlSerializer.deserialize(serialized_system) + self._standard_system_cache[self._standard_system_hash] = system + self._standard_system = system # ------------------------------------------------------------------------- # Internal-usage: initialization @@ -895,27 +981,33 @@ def __setstate__(self, serialization): def _initialize(self, system, temperature=None, pressure=None): """Initialize the thermodynamic state.""" - # The standard system hash is cached and computed on-demand. - self._cached_standard_system_hash = None + # Avoid modifying the original system when setting temperature and pressure. + system = copy.deepcopy(system) - # Do not modify original system. - self._system = copy.deepcopy(system) + # If pressure is None, we try to infer the pressure from the barostat. + barostat = self._find_barostat(system) + if pressure is None and barostat is not None: + self._pressure = barostat.getDefaultPressure() + else: + self._pressure = pressure # Pressure here can also be None. - # If temperature is None, the user must specify a thermostat. + # If temperature is None, we infer the temperature from a thermostat. if temperature is None: - if self._thermostat is None: + thermostat = self._find_thermostat(system) + if thermostat is None: raise ThermodynamicsError(ThermodynamicsError.NO_THERMOSTAT) - # Read temperature from thermostat and pass it to barostat. - temperature = self.temperature - - # Set thermostat and barostat temperature. - self.temperature = temperature + self._temperature = thermostat.getDefaultTemperature() + else: + self._temperature = temperature - # Set barostat pressure. + # Fix system temperature/pressure if requested. + if temperature is not None: + self._set_system_temperature(system, temperature) if pressure is not None: - self.pressure = pressure + self._set_system_pressure(system, pressure) - self._check_internal_consistency() + # We can use the unsafe set_system since the system has been copied. + self._unsafe_set_system(system, fix_state=False) # ------------------------------------------------------------------------- # Internal-usage: system handling @@ -925,16 +1017,41 @@ def _initialize(self, system, temperature=None, pressure=None): # just consistent between ThermodynamicStates to make comparison # of standard system hashes possible. We set this to round floats # and use OpenMM units to avoid funniness due to precision errors - # caused by periodic binary representation/unit conversion. + # caused by unit conversion. _STANDARD_PRESSURE = 1.0*unit.bar _STANDARD_TEMPERATURE = 273.0*unit.kelvin _NONPERIODIC_NONBONDED_METHODS = {openmm.NonbondedForce.NoCutoff, openmm.NonbondedForce.CutoffNonPeriodic} - def _check_internal_consistency(self): - """Shortcut self._check_system_consistency(self._system).""" - self._check_system_consistency(self._system) + # Shared cache of standard systems to minimize memory consumption + # when simulating a lot of thermodynamic states. The cache holds + # only weak references so ThermodynamicState objects must keep the + # system as an internal variable. + _standard_system_cache = weakref.WeakValueDictionary() + + def _unsafe_set_system(self, system, fix_state): + """This implements self.set_system but modifies the passed system.""" + # Configure temperature and pressure. + if fix_state: + # We just need to add/remove the barostat according to the ensemble. + # Temperature and pressure of thermostat and barostat will be set + # to their standard value afterwards. + self._set_system_pressure(system, self.pressure) + else: + # If the flag is deactivated, we check that temperature + # and pressure of the system are correct. + self._check_system_consistency(system) + + # Standardize system and compute hash. + self._standard_system_hash = self._standardize_and_hash(system) + + # Check if the standard system is already in the weakref cache. + try: + self._standard_system = self._standard_system_cache[self._standard_system_hash] + except KeyError: + self._standard_system_cache[self._standard_system_hash] = system + self._standard_system = system def _check_system_consistency(self, system): """Check system consistency with this ThermodynamicState. @@ -969,7 +1086,7 @@ def _check_system_consistency(self, system): self.temperature): raise TE(TE.INCONSISTENT_THERMOSTAT) - # This raises MULTIPLE_BAROSTATS and UNSUPPORTED_BAROSTAT. + # This line raises MULTIPLE_BAROSTATS and UNSUPPORTED_BAROSTAT. barostat = self._find_barostat(system) if barostat is not None: if not self._is_barostat_consistent(barostat): @@ -984,7 +1101,7 @@ def _check_system_consistency(self, system): nonbonded_method = force.getNonbondedMethod() if nonbonded_method in self._NONPERIODIC_NONBONDED_METHODS: raise TE(TE.BAROSTATED_NONPERIODIC) - elif self._barostat is not None: + elif self.pressure is not None: raise TE(TE.NO_BAROSTAT) @classmethod @@ -996,12 +1113,12 @@ def _standardize_system(cls, system): standard systems, and is_state_compatible will return True if the (cached) serialization of the standard systems are identical. - Here, the standard system has the barostat pressure/temperature - set to _STANDARD_PRESSURE/TEMPERATURE (if a barostat exist), and - the thermostat removed (if it is present). Removing the thermostat - means that systems that will enforce a temperature through an - integrator coupled to a heat bath will be compatible as well. The - method apply_to_context then sets the parameters in the Context. + If no thermostat is present, an AndersenThermostat is added. The + presence of absence of a barostat determine whether this system is + in NPT or NVT ensemble. Pressure and temperature of barostat (if + any) and thermostat are set to _STANDARD_PRESSURE/TEMPERATURE. + If present, the barostat force is pushed at the end so that the + order of the two forces won't matter. Effectively this means that only same systems in the same ensemble (NPT or NVT) are compatible between each other. @@ -1018,38 +1135,26 @@ def _standardize_system(cls, system): ThermodynamicState.is_context_compatible """ - cls._remove_thermostat(system) - barostat = cls._find_barostat(system) + # This adds a thermostat if it doesn't exist already. This way + # the comparison between system using thermostat with different + # parameters (e.g. collision frequency) will fail as expected. + cls._set_system_temperature(system, cls._STANDARD_TEMPERATURE) + + # We need to be sure that thermostat and barostat always are + # in the same order, as the hash depends on the Forces order. + # Here we push the barostat at the end. + barostat = cls._pop_barostat(system) if barostat is not None: barostat.setDefaultPressure(cls._STANDARD_PRESSURE) - cls._set_barostat_temperature(barostat, cls._STANDARD_TEMPERATURE) - + system.addForce(barostat) @classmethod - def _get_standard_system_hash(cls, system): - """Return the serialization hash of the standard system.""" - standard_system = copy.deepcopy(system) - cls._standardize_system(standard_system) - system_serialization = openmm.XmlSerializer.serialize(standard_system) + def _standardize_and_hash(cls, system): + """Standardize the system and return its hash.""" + cls._standardize_system(system) + system_serialization = openmm.XmlSerializer.serialize(system) return system_serialization.__hash__() - @property - def _standard_system_hash(self): - """Shortcut for _get_standard_system_hash(self._system). - - This property is marked for internal usage since we may change - this system in the future, but ContextCache makes use of this - property too. - - See Also - -------- - cache.ContextCache._generate_context_id - - """ - if self._cached_standard_system_hash is None: - self._cached_standard_system_hash = self._get_standard_system_hash(self._system) - return self._cached_standard_system_hash - # ------------------------------------------------------------------------- # Internal-usage: integrator handling # ------------------------------------------------------------------------- @@ -1066,7 +1171,7 @@ def _loop_over_integrators(integrator): integrators.ThermostatedIntegrator.restore_interface(integrator) yield integrator - def _is_integrator_thermostated(self, integrator): + def _is_integrator_thermostated(self, integrator, check_consistency=True): """True if integrator is coupled to a heat bath. If integrator is a CompoundIntegrator, it returns true if at least @@ -1075,8 +1180,9 @@ def _is_integrator_thermostated(self, integrator): Raises ------ ThermodynamicsError - If integrator is couple to a heat bath at a different - temperature than this thermodynamic state. + If check_consistency is True and the integrator is + coupled to a heat bath at a different temperature + than this thermodynamic state. """ # Loop over integrators to handle CompoundIntegrators. @@ -1088,7 +1194,8 @@ def _is_integrator_thermostated(self, integrator): pass else: # Raise exception if the heat bath is at the wrong temperature. - if not utils.is_quantity_close(temperature, self.temperature): + if (check_consistency and + not utils.is_quantity_close(temperature, self.temperature)): err_code = ThermodynamicsError.INCONSISTENT_INTEGRATOR raise ThermodynamicsError(err_code) is_thermostated = True @@ -1102,27 +1209,18 @@ def _set_integrator_temperature(self, integrator): If integrator is a CompoundIntegrator, it sets the temperature of every sub-integrator. - Returns - ------- - has_changed : bool - True if the integrator temperature has changed. - """ def set_temp(_integrator): try: if not utils.is_quantity_close(_integrator.getTemperature(), self.temperature): _integrator.setTemperature(self.temperature) - return True except AttributeError: pass - return False # Loop over integrators to handle CompoundIntegrators. - has_changed = False for _integrator in self._loop_over_integrators(integrator): - has_changed = has_changed or set_temp(_integrator) - return has_changed + set_temp(_integrator) # ------------------------------------------------------------------------- # Internal-usage: barostat handling @@ -1130,11 +1228,6 @@ def set_temp(_integrator): _SUPPORTED_BAROSTATS = {'MonteCarloBarostat'} - @property - def _barostat(self): - """Shortcut for self._find_barostat(self._system).""" - return self._find_barostat(self._system) - @classmethod def _find_barostat(cls, system): """Return the first barostat found in the system. @@ -1170,7 +1263,9 @@ def _pop_barostat(cls, system): """ barostat_id = cls._find_barostat_index(system) if barostat_id is not None: - barostat = system.getForce(barostat_id) + # We need to copy the barostat since we don't own + # its memory (i.e. we can't add it back to the system). + barostat = copy.deepcopy(system.getForce(barostat_id)) system.removeForce(barostat_id) return barostat return None @@ -1182,7 +1277,7 @@ def _find_barostat_index(system): Returns ------- barostat_id : int - The index of the barostat force in self._system or None if + The index of the barostat force in system or None if no barostat is found. Raises @@ -1225,12 +1320,6 @@ def _set_system_pressure(self, system, pressure): The pressure with units compatible to bars. If None, the barostat of the system is removed. - Returns - ------- - barostat : OpenMM Force object or None - The current barostat of the system. None if the barostat - was removed. - Raises ------ ThermodynamicsError @@ -1239,7 +1328,7 @@ def _set_system_pressure(self, system, pressure): """ if pressure is None: # If new pressure is None, remove barostat. self._pop_barostat(system) - return None + return if not system.usesPeriodicBoundaryConditions(): raise ThermodynamicsError(ThermodynamicsError.BAROSTATED_NONPERIODIC) @@ -1250,7 +1339,6 @@ def _set_system_pressure(self, system, pressure): system.addForce(barostat) else: # Set existing barostat self._set_barostat_pressure(barostat, pressure) - return barostat @staticmethod def _set_barostat_pressure(barostat, pressure): @@ -1296,11 +1384,6 @@ def _set_barostat_temperature(barostat, temperature): # Internal-usage: thermostat handling # ------------------------------------------------------------------------- - @property - def _thermostat(self): - """Shortcut for self._find_thermostat(self._system).""" - return self._find_thermostat(self._system) - @classmethod def _find_thermostat(cls, system): """Return the first thermostat in the system. @@ -1328,8 +1411,6 @@ def _remove_thermostat(cls, system): thermostat_id = cls._find_thermostat_index(system) if thermostat_id is not None: system.removeForce(thermostat_id) - return True - return False @staticmethod def _find_thermostat_index(system): @@ -1342,46 +1423,31 @@ def _find_thermostat_index(system): raise ThermodynamicsError(ThermodynamicsError.MULTIPLE_THERMOSTATS) return thermostat_ids[0] - def _is_thermostat_consistent(self, thermostat): - """Check thermostat temperature.""" - return utils.is_quantity_close(thermostat.getDefaultTemperature(), self.temperature) - @classmethod - def _set_system_thermostat(cls, system, temperature): - """Configure the system thermostat. + def _set_system_temperature(cls, system, temperature): + """Configure thermostat and barostat to the given temperature. - If temperature is None and the system has a thermostat, it is - removed. Otherwise the thermostat temperature is set, or a new - AndersenThermostat is added if it doesn't exist. + The thermostat temperature is set, or a new AndersenThermostat + is added if it doesn't exist. Parameters ---------- system : simtk.openmm.System The system to modify. - temperature : simtk.unit.Quantity or None - The temperature for the thermostat, or None to remove it. - - Returns - ------- - has_changed : bool - True if the thermostat has changed, False if it was already - configured with the correct temperature. + temperature : simtk.unit.Quantity + The temperature for the thermostat. """ - has_changed = False - if temperature is None: # Remove thermostat. - has_changed = cls._remove_thermostat(system) - else: # Add/configure existing thermostat. - thermostat = cls._find_thermostat(system) - if thermostat is None: - thermostat = openmm.AndersenThermostat(temperature, 1.0/unit.picosecond) - system.addForce(thermostat) - has_changed = True - elif not utils.is_quantity_close(thermostat.getDefaultTemperature(), - temperature): - thermostat.setDefaultTemperature(temperature) - has_changed = True - return has_changed + thermostat = cls._find_thermostat(system) + if thermostat is None: + thermostat = openmm.AndersenThermostat(temperature, 1.0/unit.picosecond) + system.addForce(thermostat) + else: + thermostat.setDefaultTemperature(temperature) + + barostat = cls._find_barostat(system) + if barostat is not None: + cls._set_barostat_temperature(barostat, temperature) # ============================================================================= @@ -1915,7 +1981,7 @@ class CompoundThermodynamicState(ThermodynamicState): Create an alchemically modified system. >>> from openmmtools import testsystems, alchemy - >>> factory = alchemy.AlchemicalFactory(consistent_exceptions=False) + >>> factory = alchemy.AbsoluteAlchemicalFactory(consistent_exceptions=False) >>> alanine_vacuum = testsystems.AlanineDipeptideVacuum().system >>> alchemical_region = alchemy.AlchemicalRegion(alchemical_atoms=range(22)) >>> alanine_alchemical_system = factory.create_alchemical_system(reference_system=alanine_vacuum, @@ -1953,6 +2019,34 @@ class CompoundThermodynamicState(ThermodynamicState): def __init__(self, thermodynamic_state, composable_states): self._initialize(thermodynamic_state, composable_states) + def get_system(self, **kwargs): + """Manipulate and return the system. + + With default arguments, this is equivalent as the system property. + By setting the arguments it is possible to obtain a modified copy + of the system without the thermostat or the barostat. + + Parameters + ---------- + remove_thermostat : bool + If True, the system thermostat is removed. + remove_barostat : bool + If True, the system barostat is removed. + + Returns + ------- + system : simtk.openmm.System + The system of this ThermodynamicState. + + """ + system = super(CompoundThermodynamicState, self).get_system(**kwargs) + + # The system returned by ThermodynamicState has standard parameters, + # so we need to set them to the actual value of the composable states. + for s in self._composable_states: + s.apply_to_system(system) + return system + def set_system(self, system, fix_state=False): """Allow to set the system and fix its thermodynamic state. @@ -1973,10 +2067,8 @@ def set_system(self, system, fix_state=False): ThermodynamicState.set_system """ - for s in self._composable_states: - if fix_state is True: - s.apply_to_system(system) - else: + if fix_state is False: + for s in self._composable_states: s.check_system_consistency(system) super(CompoundThermodynamicState, self).set_system(system, fix_state) @@ -2019,25 +2111,13 @@ def apply_to_context(self, context): s.apply_to_context(context) def __getattr__(self, name): - def setter_decorator(func, composable_state): - def _setter_decorator(*args, **kwargs): - func(*args, **kwargs) - composable_state.apply_to_system(self._system) - return _setter_decorator - # Called only if the attribute couldn't be found in __dict__. # In this case we fall back to composable state, in the given order. for s in self._composable_states: try: - attr = getattr(s, name) + return getattr(s, name) except AttributeError: pass - else: - if name.startswith('set_'): - # Decorate the setter so that apply_to_system is called - # after the attribute is modified. - attr = setter_decorator(attr, s) - return attr # Attribute not found, fall back to normal behavior. return super(CompoundThermodynamicState, self).__getattribute__(name) @@ -2056,13 +2136,12 @@ def __setattr__(self, name, value): for s in self._composable_states: if any(name in C.__dict__ for C in s.__class__.__mro__): s.__setattr__(name, value) - s.apply_to_system(self._system) return # No attribute found. This is monkey patching. super(CompoundThermodynamicState, self).__setattr__(name, value) - def __getstate__(self): + def __getstate__(self, **kwargs): """Return a dictionary representation of the state.""" # Create original ThermodynamicState to serialize. thermodynamic_state = object.__new__(self.__class__.__bases__[1]) @@ -2070,7 +2149,7 @@ def __getstate__(self): # Set the instance _standardize_system method to CompoundState._standardize_system # so that the composable states standardization will be called during serialization. thermodynamic_state._standardize_system = self._standardize_system - serialized_thermodynamic_state = utils.serialize(thermodynamic_state) + serialized_thermodynamic_state = utils.serialize(thermodynamic_state, **kwargs) # Serialize composable states. serialized_composable_states = [utils.serialize(state) @@ -2107,13 +2186,14 @@ def _initialize(self, thermodynamic_state, composable_states): {'_composable_bases': composable_bases}) self.__dict__ = thermodynamic_state.__dict__ - # Set the stored system to the given states. Setting - # self._composable_states signals __setattr__ to start - # searching in composable states as well, so this must - # be the last new attribute set in the constructor. + # Setting self._composable_states signals __setattr__ to start + # searching in composable states as well, so this must be the + # last new attribute set in the constructor. self._composable_states = composable_states - for s in self._composable_states: - s.apply_to_system(self._system) + + # This call causes the thermodynamic state standard system + # to be standardized also w.r.t. all the composable states. + self.set_system(self._standard_system, fix_state=True) @classmethod def _standardize_system(cls, system): diff --git a/openmmtools/tests/test_alchemy.py b/openmmtools/tests/test_alchemy.py index cd71478e4..eda12ec79 100644 --- a/openmmtools/tests/test_alchemy.py +++ b/openmmtools/tests/test_alchemy.py @@ -18,6 +18,7 @@ import os import sys +import zlib import pickle import itertools from functools import partial @@ -26,7 +27,7 @@ import scipy from nose.plugins.attrib import attr -from openmmtools import testsystems +from openmmtools import testsystems, forces from openmmtools.constants import kB from openmmtools.alchemy import * @@ -42,12 +43,28 @@ MAX_DELTA = 1.0 * kB * temperature # maximum allowable deviation GLOBAL_ENERGY_UNIT = unit.kilojoules_per_mole # controls printed units GLOBAL_ALCHEMY_PLATFORM = None # This is used in every energy calculation. +# GLOBAL_ALCHEMY_PLATFORM = openmm.Platform.getPlatformByName('OpenCL') # DEBUG: Use OpenCL over CPU platform for testing since OpenCL is deterministic, while CPU is not # ============================================================================= # TESTING UTILITIES # ============================================================================= +def create_context(system, integrator, platform=None): + """Create a Context. + + If platform is None, GLOBAL_ALCHEMY_PLATFORM is used. + + """ + if platform is None: + platform = GLOBAL_ALCHEMY_PLATFORM + if platform is not None: + context = openmm.Context(system, integrator, platform) + else: + context = openmm.Context(system, integrator) + return context + + def compute_energy(system, positions, platform=None, force_group=-1): """Compute energy of the system in the given positions. @@ -61,12 +78,7 @@ def compute_energy(system, positions, platform=None, force_group=-1): """ timestep = 1.0 * unit.femtoseconds integrator = openmm.VerletIntegrator(timestep) - if platform is None: - platform = GLOBAL_ALCHEMY_PLATFORM - if platform is not None: - context = openmm.Context(system, integrator, platform) - else: - context = openmm.Context(system, integrator) + context = create_context(system, integrator, platform) context.setPositions(positions) state = context.getState(getEnergy=True, groups=force_group) potential = state.getPotentialEnergy() @@ -74,7 +86,35 @@ def compute_energy(system, positions, platform=None, force_group=-1): return potential -def compute_energy_force(system, positions, force_name): +def minimize(system, positions, platform=None, tolerance=1.0*unit.kilocalories_per_mole/unit.angstroms, maxIterations=50): + """Minimize the energy of the given system. + + Parameters + ---------- + platform : simtk.openmm.Platform or None, optional + If None, the global GLOBAL_ALCHEMY_PLATFORM will be used. + tolerance : simtk.unit.Quantity with units compatible with energy/distance, optional, default = 1*kilocalories_per_mole/angstroms + Minimization tolerance + maxIterations : int, optional, default=50 + Maximum number of iterations for minimization + + Returns + ------- + minimized_positions : simtk.openmm.Quantity with shape [nparticle,3] with units compatible with distance + The energy-minimized positions. + + """ + timestep = 1.0 * unit.femtoseconds + integrator = openmm.VerletIntegrator(timestep) + context = create_context(system, integrator, platform) + context.setPositions(positions) + openmm.LocalEnergyMinimizer.minimize(context, tolerance, maxIterations) + minimized_positions = context.getState(getPositions=True).getPositions(asNumpy=True) + del context, integrator + return minimized_positions + + +def compute_force_energy(system, positions, force_name): """Compute the energy of the force with the given name.""" system = copy.deepcopy(system) # Copy to avoid modifications force_name_index = 1 @@ -104,8 +144,11 @@ def assert_almost_equal(energy1, energy2, err_msg): def dissect_nonbonded_energy(reference_system, positions, alchemical_atoms): - """Dissect the contributions to NonbondedForce of the reference system by atom group - and sterics/electrostatics. + """Dissect the nonbonded energy contributions of the reference system + by atom group and sterics/electrostatics. + + This works also for systems objects whose CutoffPeriodic force + has been replaced by a CustomNonbondedForce to set c_rf = 0. Parameters ---------- @@ -138,59 +181,76 @@ def dissect_nonbonded_energy(reference_system, positions, alchemical_atoms): """ - def turn_off(force, sterics=False, electrostatics=False, + def turn_off(system, sterics=False, electrostatics=False, exceptions=False, only_atoms=frozenset()): + """Turn off sterics and/or electrostatics interactions. + + If `exceptions` is True, only the exceptions are turned off. + Support also system that have gone through replace_reaction_field. + The `system` must have only nonbonded forces. + If `only_atoms` is specified, only the those atoms will be turned off. + + """ if len(only_atoms) == 0: # if empty, turn off all particles - only_atoms = set(range(force.getNumParticles())) - e_coeff = 0.0 if sterics else 1.0 - c_coeff = 0.0 if electrostatics else 1.0 + only_atoms = set(range(system.getNumParticles())) + epsilon_coeff = 0.0 if sterics else 1.0 + charge_coeff = 0.0 if electrostatics else 1.0 + + # Only a Nonbonded and a CustomNonbonded (for RF) force should be here. if exceptions: # Turn off exceptions - for exception_index in range(force.getNumExceptions()): - [iatom, jatom, charge, sigma, epsilon] = force.getExceptionParameters(exception_index) + nonbonded_force = system.getForces()[0] # NonbondedForce + for exception_index in range(nonbonded_force.getNumExceptions()): + iatom, jatom, charge, sigma, epsilon = nonbonded_force.getExceptionParameters(exception_index) if iatom in only_atoms or jatom in only_atoms: - force.setExceptionParameters(exception_index, iatom, jatom, c_coeff*charge, - sigma, e_coeff*epsilon) + nonbonded_force.setExceptionParameters(exception_index, iatom, jatom, + charge_coeff*charge, sigma, epsilon_coeff*epsilon) else: # Turn off particle interactions - for particle_index in range(force.getNumParticles()): - if particle_index in only_atoms: - [charge, sigma, epsilon] = force.getParticleParameters(particle_index) - force.setParticleParameters(particle_index, c_coeff*charge, sigma, e_coeff*epsilon) - - def restore_system(reference_system): - system = copy.deepcopy(reference_system) - nonbonded_force = system.getForces()[0] - return system, nonbonded_force + for force in system.getForces(): + for particle_index in range(force.getNumParticles()): + if particle_index in only_atoms: + # Convert tuple parameters to list to allow changes. + parameters = list(force.getParticleParameters(particle_index)) + parameters[0] *= charge_coeff # charge + try: # CustomNonbondedForce + force.setParticleParameters(particle_index, parameters) + except TypeError: # NonbondedForce + parameters[2] *= epsilon_coeff # epsilon + force.setParticleParameters(particle_index, *parameters) nonalchemical_atoms = set(range(reference_system.getNumParticles())).difference(alchemical_atoms) - # Remove all forces but NonbondedForce + # Remove all forces but NonbondedForce and eventually the + # CustomNonbondedForce used to model reaction field. reference_system = copy.deepcopy(reference_system) # don't modify original system forces_to_remove = list() for force_index, force in enumerate(reference_system.getForces()): - if force.__class__.__name__ != 'NonbondedForce': + force.setForceGroup(0) + if isinstance(force, openmm.NonbondedForce): + force.setReciprocalSpaceForceGroup(30) # separate PME reciprocal from direct space + # We keep only CustomNonbondedForces that are not alchemically modified. + elif not (isinstance(force, openmm.CustomNonbondedForce) and + 'lambda' not in force.getEnergyFunction()): forces_to_remove.append(force_index) - else: - force.setForceGroup(0) - force.setReciprocalSpaceForceGroup(31) # separate PME reciprocal from direct space + for force_index in reversed(forces_to_remove): reference_system.removeForce(force_index) - assert len(reference_system.getForces()) == 1 + assert len(reference_system.getForces()) <= 2 # Compute particle interactions between different groups of atoms # ---------------------------------------------------------------- - system, nonbonded_force = restore_system(reference_system) + system = copy.deepcopy(reference_system) # Compute total energy from nonbonded interactions tot_energy = compute_energy(system, positions) - tot_reciprocal_energy = compute_energy(system, positions, force_group={31}) + tot_reciprocal_energy = compute_energy(system, positions, force_group={30}) # Compute contributions from particle sterics - turn_off(nonbonded_force, sterics=True, only_atoms=alchemical_atoms) + turn_off(system, sterics=True, only_atoms=alchemical_atoms) tot_energy_no_alchem_particle_sterics = compute_energy(system, positions) - system, nonbonded_force = restore_system(reference_system) # Restore alchemical sterics - turn_off(nonbonded_force, sterics=True, only_atoms=nonalchemical_atoms) + system = copy.deepcopy(reference_system) # Restore alchemical sterics + turn_off(system, sterics=True, only_atoms=nonalchemical_atoms) tot_energy_no_nonalchem_particle_sterics = compute_energy(system, positions) - turn_off(nonbonded_force, sterics=True) + turn_off(system, sterics=True) tot_energy_no_particle_sterics = compute_energy(system, positions) tot_particle_sterics = tot_energy - tot_energy_no_particle_sterics @@ -199,15 +259,15 @@ def restore_system(reference_system): na_particle_sterics = tot_particle_sterics - nn_particle_sterics - aa_particle_sterics # Compute contributions from particle electrostatics - system, nonbonded_force = restore_system(reference_system) # Restore sterics - turn_off(nonbonded_force, electrostatics=True, only_atoms=alchemical_atoms) + system = copy.deepcopy(reference_system) # Restore sterics + turn_off(system, electrostatics=True, only_atoms=alchemical_atoms) tot_energy_no_alchem_particle_electro = compute_energy(system, positions) - nn_reciprocal_energy = compute_energy(system, positions, force_group={31}) - system, nonbonded_force = restore_system(reference_system) # Restore alchemical electrostatics - turn_off(nonbonded_force, electrostatics=True, only_atoms=nonalchemical_atoms) + nn_reciprocal_energy = compute_energy(system, positions, force_group={30}) + system = copy.deepcopy(reference_system) # Restore alchemical electrostatics + turn_off(system, electrostatics=True, only_atoms=nonalchemical_atoms) tot_energy_no_nonalchem_particle_electro = compute_energy(system, positions) - aa_reciprocal_energy = compute_energy(system, positions, force_group={31}) - turn_off(nonbonded_force, electrostatics=True) + aa_reciprocal_energy = compute_energy(system, positions, force_group={30}) + turn_off(system, electrostatics=True) tot_energy_no_particle_electro = compute_energy(system, positions) na_reciprocal_energy = tot_reciprocal_energy - nn_reciprocal_energy - aa_reciprocal_energy @@ -224,13 +284,13 @@ def restore_system(reference_system): # ----------------------------------------------------- # Compute contributions from exceptions sterics - system, nonbonded_force = restore_system(reference_system) # Restore particle interactions - turn_off(nonbonded_force, sterics=True, exceptions=True, only_atoms=alchemical_atoms) + system = copy.deepcopy(reference_system) # Restore particle interactions + turn_off(system, sterics=True, exceptions=True, only_atoms=alchemical_atoms) tot_energy_no_alchem_exception_sterics = compute_energy(system, positions) - system, nonbonded_force = restore_system(reference_system) # Restore alchemical sterics - turn_off(nonbonded_force, sterics=True, exceptions=True, only_atoms=nonalchemical_atoms) + system = copy.deepcopy(reference_system) # Restore alchemical sterics + turn_off(system, sterics=True, exceptions=True, only_atoms=nonalchemical_atoms) tot_energy_no_nonalchem_exception_sterics = compute_energy(system, positions) - turn_off(nonbonded_force, sterics=True, exceptions=True) + turn_off(system, sterics=True, exceptions=True) tot_energy_no_exception_sterics = compute_energy(system, positions) tot_exception_sterics = tot_energy - tot_energy_no_exception_sterics @@ -239,13 +299,13 @@ def restore_system(reference_system): na_exception_sterics = tot_exception_sterics - nn_exception_sterics - aa_exception_sterics # Compute contributions from exceptions electrostatics - system, nonbonded_force = restore_system(reference_system) # Restore exceptions sterics - turn_off(nonbonded_force, electrostatics=True, exceptions=True, only_atoms=alchemical_atoms) + system = copy.deepcopy(reference_system) # Restore exceptions sterics + turn_off(system, electrostatics=True, exceptions=True, only_atoms=alchemical_atoms) tot_energy_no_alchem_exception_electro = compute_energy(system, positions) - system, nonbonded_force = restore_system(reference_system) # Restore alchemical electrostatics - turn_off(nonbonded_force, electrostatics=True, exceptions=True, only_atoms=nonalchemical_atoms) + system = copy.deepcopy(reference_system) # Restore alchemical electrostatics + turn_off(system, electrostatics=True, exceptions=True, only_atoms=nonalchemical_atoms) tot_energy_no_nonalchem_exception_electro = compute_energy(system, positions) - turn_off(nonbonded_force, electrostatics=True, exceptions=True) + turn_off(system, electrostatics=True, exceptions=True) tot_energy_no_exception_electro = compute_energy(system, positions) tot_exception_electro = tot_energy - tot_energy_no_exception_electro @@ -447,8 +507,8 @@ def check_interacting_energy_components(reference_system, alchemical_system, alc print("Computing alchemical system components energies") alchemical_state = AlchemicalState.from_system(alchemical_system) alchemical_state.set_alchemical_parameters(1.0) - energy_components = AlchemicalFactory.get_energy_components(alchemical_system, alchemical_state, - positions, platform=GLOBAL_ALCHEMY_PLATFORM) + energy_components = AbsoluteAlchemicalFactory.get_energy_components(alchemical_system, alchemical_state, + positions, platform=GLOBAL_ALCHEMY_PLATFORM) na_custom_particle_sterics = energy_components['alchemically modified NonbondedForce for non-alchemical/alchemical sterics'] aa_custom_particle_sterics = energy_components['alchemically modified NonbondedForce for alchemical/alchemical sterics'] na_custom_particle_electro = energy_components['alchemically modified NonbondedForce for non-alchemical/alchemical electrostatics'] @@ -531,9 +591,10 @@ def check_interacting_energy_components(reference_system, alchemical_system, alc # Check forces other than nonbonded # ---------------------------------- - for force_name in ['HarmonicBondForce', 'HarmonicAngleForce', 'PeriodicTorsionForce', 'GBSAOBCForce']: + for force_name in ['HarmonicBondForce', 'HarmonicAngleForce', 'PeriodicTorsionForce', + 'GBSAOBCForce', 'CustomGBForce']: alchemical_forces_energies = [energy for label, energy in energy_components.items() if force_name in label] - reference_force_energy = compute_energy_force(reference_system, positions, force_name) + reference_force_energy = compute_force_energy(reference_system, positions, force_name) # There should be no force in the alchemical system if force_name is missing from the reference if reference_force_energy is None: @@ -548,11 +609,13 @@ def check_interacting_energy_components(reference_system, alchemical_system, alc '{} energy '.format(force_name)) -def check_noninteracting_energy_components(alchemical_system, alchemical_regions, positions): +def check_noninteracting_energy_components(reference_system, alchemical_system, alchemical_regions, positions): """Check non-interacting energy components are zero when appropriate. Parameters ---------- + reference_system : simtk.openmm.System + The reference system (not alchemically modified). alchemical_system : simtk.openmm.System The alchemically modified system to test. alchemical_regions : AlchemicalRegion. @@ -566,14 +629,14 @@ def check_noninteracting_energy_components(alchemical_system, alchemical_regions # Set state to non-interacting. alchemical_state = AlchemicalState.from_system(alchemical_system) alchemical_state.set_alchemical_parameters(0.0) - energy_components = AlchemicalFactory.get_energy_components(alchemical_system, alchemical_state, - positions, platform=GLOBAL_ALCHEMY_PLATFORM) + energy_components = AbsoluteAlchemicalFactory.get_energy_components(alchemical_system, alchemical_state, + positions, platform=GLOBAL_ALCHEMY_PLATFORM) def assert_zero_energy(label): print('testing {}'.format(label)) value = energy_components[label] assert abs(value / GLOBAL_ENERGY_UNIT) == 0.0, ("'{}' should have zero energy in annihilated alchemical" - " state, but energy is {}").format(label, str(value)) + " state, but energy is {}").format(label, str(value)) # Check that non-alchemical/alchemical particle interactions and 1,4 exceptions have been annihilated assert_zero_energy('alchemically modified NonbondedForce for non-alchemical/alchemical sterics') @@ -590,11 +653,86 @@ def assert_zero_energy(label): assert_zero_energy('alchemically modified BondForce for alchemical/alchemical electrostatics exceptions') # Check valence terms - for force_name in ['HarmonicBondForce', 'HarmonicAngleForce', 'PeriodicTorsionForce', 'GBSAOBCForce']: + for force_name in ['HarmonicBondForce', 'HarmonicAngleForce', 'PeriodicTorsionForce']: force_label = 'alchemically modified ' + force_name if force_label in energy_components: assert_zero_energy(force_label) + # Check implicit solvent force. + for force_name in ['CustomGBForce', 'GBSAOBCForce']: + label = 'alchemically modified ' + force_name + + # Check if the system has an implicit solvent force. + try: + alchemical_energy = energy_components[label] + except KeyError: # No implicit solvent. + continue + + # If all alchemical particles are modified, the alchemical energy should be zero. + if len(alchemical_regions.alchemical_atoms) == reference_system.getNumParticles(): + assert_zero_energy(label) + continue + + # Otherwise compare the alchemical energy with a + # reference system with only non-alchemical particles. + # Find implicit solvent force in reference system. + for reference_force in reference_system.getForces(): + if reference_force.__class__.__name__ == force_name: + break + + system = openmm.System() + force = reference_force.__class__() + + # For custom GB forces, we need to copy all computed values, + # energy terms, parameters, tabulated functions and exclusions. + if isinstance(force, openmm.CustomGBForce): + for index in range(reference_force.getNumPerParticleParameters()): + name = reference_force.getPerParticleParameterName(index) + force.addPerParticleParameter(name) + for index in range(reference_force.getNumComputedValues()): + computed_value = reference_force.getComputedValueParameters(index) + force.addComputedValue(*computed_value) + for index in range(reference_force.getNumEnergyTerms()): + energy_term = reference_force.getEnergyTermParameters(index) + force.addEnergyTerm(*energy_term) + for index in range(reference_force.getNumGlobalParameters()): + name = reference_force.getGlobalParameterName(index) + default_value = reference_force.getGlobalParameterDefaultValue(index) + force.addGlobalParameter(name, default_value) + for function_index in range(reference_force.getNumTabulatedFunctions()): + name = reference_force.getTabulatedFunctionName(function_index) + function = reference_force.getTabulatedFunction(function_index) + function_copy = copy.deepcopy(function) + force.addTabulatedFunction(name, function_copy) + for exclusion_index in range(reference_force.getNumExclusions()): + particles = reference_force.getExclusionParticles(exclusion_index) + force.addExclusion(*particles) + + # Create a system with only the non-alchemical particles. + for particle_index in range(reference_system.getNumParticles()): + if particle_index not in alchemical_regions.alchemical_atoms: + # Add particle to System. + mass = reference_system.getParticleMass(particle_index) + system.addParticle(mass) + + # Add particle to Force.. + parameters = reference_force.getParticleParameters(particle_index) + try: # GBSAOBCForce + force.addParticle(*parameters) + except NotImplementedError: # CustomGBForce + force.addParticle(parameters) + + system.addForce(force) + + # Get positions for all non-alchemical particles. + non_alchemical_positions = [pos for i, pos in enumerate(positions) + if i not in alchemical_regions.alchemical_atoms] + + # Compute reference force energy. + reference_force_energy = compute_force_energy(system, non_alchemical_positions, force_name) + assert_almost_equal(reference_force_energy, alchemical_energy, + 'reference {}, alchemical {}'.format(reference_force_energy, alchemical_energy)) + # ============================================================================= # BENCHMARKING AND DEBUG FUNCTIONS @@ -622,14 +760,14 @@ def benchmark(reference_system, alchemical_regions, positions, nsteps=500, timer = utils.Timer() # Create the perturbed system. - factory = AlchemicalFactory() + factory = AbsoluteAlchemicalFactory() timer.start('Create alchemical system') alchemical_system = factory.create_alchemical_system(reference_system, alchemical_regions) timer.stop('Create alchemical system') # Create an alchemically-perturbed state corresponding to nearly fully-interacting. - # NOTE: We use a lambda slightly smaller than 1.0 because the AlchemicalFactory may - # not use Custom*Force softcore versions if lambda = 1.0 identically. + # NOTE: We use a lambda slightly smaller than 1.0 because the AbsoluteAlchemicalFactory + # may not use Custom*Force softcore versions if lambda = 1.0 identically. alchemical_state = AlchemicalState.from_system(alchemical_system) alchemical_state.set_alchemical_parameters(1.0 - 1.0e-6) @@ -652,19 +790,62 @@ def benchmark(reference_system, alchemical_regions, positions, nsteps=500, alchemical_integrator.step(1) # Run simulations. + print('Running reference system...') timer.start('Run reference system') reference_integrator.step(nsteps) timer.stop('Run reference system') + print('Running alchemical system...') timer.start('Run alchemical system') alchemical_integrator.step(nsteps) timer.stop('Run alchemical system') + print('Done.') timer.report_timing() -def overlap_check(reference_system, alchemical_regions, positions, nsteps=50, nsamples=200, - cached_trajectory_filename=None): +def benchmark_alchemy_from_pdb(): + """CLI entry point for benchmarking alchemical performance from a PDB file. + """ + logging.basicConfig(level=logging.DEBUG) + + import mdtraj + import argparse + from simtk.openmm import app + + parser = argparse.ArgumentParser(description='Benchmark performance of alchemically-modified system.') + parser.add_argument('-p', '--pdb', metavar='PDBFILE', type=str, action='store', required=True, + help='PDB file to benchmark; only protein forcefields supported for now (no small molecules)') + parser.add_argument('-s', '--selection', metavar='SELECTION', type=str, action='store', default='not water', + help='MDTraj DSL describing alchemical region (default: "not water")') + parser.add_argument('-n', '--nsteps', metavar='STEPS', type=int, action='store', default=1000, + help='Number of benchmarking steps (default: 1000)') + args = parser.parse_args() + # Read the PDB file + print('Loading PDB file...') + pdbfile = app.PDBFile(args.pdb) + print('Loading forcefield...') + forcefield = app.ForceField('amber99sbildn.xml', 'tip3p.xml') + print('Adding missing hydrogens...') + modeller = app.Modeller(pdbfile.topology, pdbfile.positions) + modeller.addHydrogens(forcefield) + print('Creating System...') + reference_system = forcefield.createSystem(modeller.topology, nonbondedMethod=app.PME) + # Minimize + print('Minimizing...') + positions = minimize(reference_system, modeller.positions) + # Select alchemical regions + mdtraj_topology = mdtraj.Topology.from_openmm(modeller.topology) + alchemical_atoms = mdtraj_topology.select(args.selection) + alchemical_region = AlchemicalRegion(alchemical_atoms=alchemical_atoms) + print('There are %d atoms in the alchemical region.' % len(alchemical_atoms)) + # Benchmark + print('Benchmarking...') + benchmark(reference_system, alchemical_region, positions, nsteps=args.nsteps, timestep=1.0*unit.femtoseconds) + + +def overlap_check(reference_system, alchemical_system, positions, nsteps=50, nsamples=200, + cached_trajectory_filename=None, name=""): """ Test overlap between reference system and alchemical system by running a short simulation. @@ -672,16 +853,18 @@ def overlap_check(reference_system, alchemical_regions, positions, nsteps=50, ns ---------- reference_system : simtk.openmm.System The reference System object to compare with. - alchemical_regions : AlchemicalRegion - The region to alchemically modify. + alchemical_system : simtk.openmm.System + Alchemically-modified system. positions : n_particlesx3 array-like of simtk.unit.Quantity The initial positions (units of distance). nsteps : int, optional Number of molecular dynamics steps between samples (default is 50). nsamples : int, optional Number of samples to collect (default is 100). - cached_trajectory_filename : str, optional + cached_trajectory_filename : str, optional, default=None If not None, this file will be used to cache intermediate results with pickle. + name : str, optional, default=None + Name of test system being evaluaed """ temperature = 300.0 * unit.kelvin @@ -690,26 +873,21 @@ def overlap_check(reference_system, alchemical_regions, positions, nsteps=50, ns timestep = 2.0 * unit.femtoseconds kT = kB * temperature + # Minimize + positions = minimize(reference_system, positions) + # Add a barostat if possible. reference_system = copy.deepcopy(reference_system) if reference_system.usesPeriodicBoundaryConditions(): reference_system.addForce(openmm.MonteCarloBarostat(pressure, temperature)) - # Create a fully-interacting alchemical state. - factory = AlchemicalFactory() - alchemical_system = factory.create_alchemical_system(reference_system, alchemical_regions) - # Create integrators. reference_integrator = openmm.LangevinIntegrator(temperature, collision_rate, timestep) alchemical_integrator = openmm.VerletIntegrator(timestep) # Create contexts. - if GLOBAL_ALCHEMY_PLATFORM: - reference_context = openmm.Context(reference_system, reference_integrator, GLOBAL_ALCHEMY_PLATFORM) - alchemical_context = openmm.Context(alchemical_system, alchemical_integrator, GLOBAL_ALCHEMY_PLATFORM) - else: - reference_context = openmm.Context(reference_system, reference_integrator) - alchemical_context = openmm.Context(alchemical_system, alchemical_integrator) + reference_context = create_context(reference_system, reference_integrator) + alchemical_context = create_context(alchemical_system, alchemical_integrator) # Initialize data structure or load if from cache. # du_n[n] is the potential energy difference of sample n. @@ -836,7 +1014,7 @@ def lambda_trace(reference_system, alchemical_regions, positions, nsteps=100): """ # Create a factory to produce alchemical intermediates. - factory = AlchemicalFactory() + factory = AbsoluteAlchemicalFactory() alchemical_system = factory.create_alchemical_system(reference_system, alchemical_regions) alchemical_state = AlchemicalState.from_system(alchemical_system) @@ -884,7 +1062,7 @@ def generate_trace(test_system): # ============================================================================= def test_resolve_alchemical_region(): - """Test the method AlchemicalFactory._resolve_alchemical_region.""" + """Test the method AbsoluteAlchemicalFactory._resolve_alchemical_region.""" test_cases = [ (testsystems.AlanineDipeptideVacuum(), range(22), 9, 36, 48), (testsystems.AlanineDipeptideVacuum(), range(11, 22), 4, 21, 31), @@ -896,7 +1074,7 @@ def test_resolve_alchemical_region(): # Default arguments are converted to empty list. alchemical_region = AlchemicalRegion(alchemical_atoms=atoms) - resolved_region = AlchemicalFactory._resolve_alchemical_region(system, alchemical_region) + resolved_region = AbsoluteAlchemicalFactory._resolve_alchemical_region(system, alchemical_region) for region in ['bonds', 'angles', 'torsions']: assert getattr(resolved_region, 'alchemical_' + region) == set() @@ -905,30 +1083,30 @@ def test_resolve_alchemical_region(): alchemical_bonds=np.array(range(n_bonds)), alchemical_angles=np.array(range(n_angles)), alchemical_torsions=np.array(range(n_torsions))) - resolved_region = AlchemicalFactory._resolve_alchemical_region(system, alchemical_region) + resolved_region = AbsoluteAlchemicalFactory._resolve_alchemical_region(system, alchemical_region) for region in ['atoms', 'bonds', 'angles', 'torsions']: assert isinstance(getattr(resolved_region, 'alchemical_' + region), frozenset) # Bonds, angles and torsions are inferred correctly. alchemical_region = AlchemicalRegion(alchemical_atoms=atoms, alchemical_bonds=True, alchemical_angles=True, alchemical_torsions=True) - resolved_region = AlchemicalFactory._resolve_alchemical_region(system, alchemical_region) + resolved_region = AbsoluteAlchemicalFactory._resolve_alchemical_region(system, alchemical_region) for j, region in enumerate(['bonds', 'angles', 'torsions']): assert len(getattr(resolved_region, 'alchemical_' + region)) == test_cases[i][j+2] # An exception is if indices are not part of the system. alchemical_region = AlchemicalRegion(alchemical_atoms=[10000000]) with nose.tools.assert_raises(ValueError): - AlchemicalFactory._resolve_alchemical_region(system, alchemical_region) + AbsoluteAlchemicalFactory._resolve_alchemical_region(system, alchemical_region) # An exception is raised if nothing is defined. alchemical_region = AlchemicalRegion() with nose.tools.assert_raises(ValueError): - AlchemicalFactory._resolve_alchemical_region(system, alchemical_region) + AbsoluteAlchemicalFactory._resolve_alchemical_region(system, alchemical_region) -class TestAlchemicalFactory(object): - """Test AlchemicalFactory class.""" +class TestAbsoluteAlchemicalFactory(object): + """Test AbsoluteAlchemicalFactory class.""" @classmethod def setup_class(cls): @@ -948,19 +1126,24 @@ def define_systems(cls): cls.test_systems['LennardJonesCluster'] = testsystems.LennardJonesCluster() cls.test_systems['LennardJonesFluid with dispersion correction'] = \ testsystems.LennardJonesFluid(nparticles=100, dispersion_correction=True) - cls.test_systems['WaterBox with reaction field, no switch, no dispersion correction'] = \ + cls.test_systems['TIP3P WaterBox with reaction field, no switch, no dispersion correction'] = \ testsystems.WaterBox(dispersion_correction=False, switch=False, nonbondedMethod=openmm.app.CutoffPeriodic) + cls.test_systems['TIP4P-EW WaterBox and NaCl with PME'] = \ + testsystems.WaterBox(nonbondedMethod=openmm.app.PME, model='tip4pew', ionic_strength=200*unit.millimolar) # Vacuum and implicit. cls.test_systems['AlanineDipeptideVacuum'] = testsystems.AlanineDipeptideVacuum() cls.test_systems['AlanineDipeptideImplicit'] = testsystems.AlanineDipeptideImplicit() - cls.test_systems['TolueneImplicit'] = testsystems.TolueneImplicit() + cls.test_systems['TolueneImplicitOBC2'] = testsystems.TolueneImplicitOBC2() + cls.test_systems['TolueneImplicitGBn'] = testsystems.TolueneImplicitGBn() # Explicit test system: PME and CutoffPeriodic. - cls.test_systems['AlanineDipeptideExplicit with CutoffPeriodic'] = \ - testsystems.AlanineDipeptideExplicit(nonbondedMethod=openmm.app.CutoffPeriodic) + #cls.test_systems['AlanineDipeptideExplicit with CutoffPeriodic'] = \ + # testsystems.AlanineDipeptideExplicit(nonbondedMethod=openmm.app.CutoffPeriodic) cls.test_systems['HostGuestExplicit with PME'] = \ testsystems.HostGuestExplicit(nonbondedMethod=openmm.app.PME) + cls.test_systems['HostGuestExplicit with CutoffPeriodic'] = \ + testsystems.HostGuestExplicit(nonbondedMethod=openmm.app.CutoffPeriodic) @classmethod def define_regions(cls): @@ -968,8 +1151,9 @@ def define_regions(cls): cls.test_regions = dict() cls.test_regions['LennardJonesCluster'] = AlchemicalRegion(alchemical_atoms=range(2)) cls.test_regions['LennardJonesFluid'] = AlchemicalRegion(alchemical_atoms=range(10)) - cls.test_regions['WaterBox'] = AlchemicalRegion(alchemical_atoms=range(3)) - cls.test_regions['Toluene'] = AlchemicalRegion(alchemical_atoms=range(2)) # Only partially modified. + cls.test_regions['TIP3P WaterBox'] = AlchemicalRegion(alchemical_atoms=range(3)) + cls.test_regions['TIP4P-EW WaterBox and NaCl'] = AlchemicalRegion(alchemical_atoms=range(4)) # Modify ions. + cls.test_regions['Toluene'] = AlchemicalRegion(alchemical_atoms=range(6)) # Only partially modified. cls.test_regions['AlanineDipeptide'] = AlchemicalRegion(alchemical_atoms=range(22)) cls.test_regions['HostGuestExplicit'] = AlchemicalRegion(alchemical_atoms=range(126, 156)) @@ -977,7 +1161,7 @@ def define_regions(cls): def generate_cases(cls): """Generate all test cases in cls.test_cases combinatorially.""" cls.test_cases = dict() - factory = AlchemicalFactory() + factory = AbsoluteAlchemicalFactory(alchemical_rf_treatment='switched') # We generate all possible combinations of annihilate_sterics/electrostatics # for each test system. We also annihilate bonds, angles and torsions every @@ -1016,26 +1200,33 @@ def generate_cases(cls): softcore_c=1.0, softcore_d=1.0, softcore_e=1.0, softcore_f=1.0) test_case_name += ', modified softcore parameters' - # Pre-generate alchemical system + # Pre-generate alchemical system. alchemical_system = factory.create_alchemical_system(test_system.system, region) - cls.test_cases[test_case_name] = (test_system, alchemical_system, region) + # Add test case. + cls.test_cases[test_case_name] = (test_system, alchemical_system, region) n_test_cases += 1 + # If the test system uses reaction field replace reaction field + # of the reference system to allow comparisons. + nonbonded_force = forces.find_nonbonded_force(test_system.system) + if nonbonded_force.getNonbondedMethod() == openmm.NonbondedForce.CutoffPeriodic: + forcefactories.replace_reaction_field(test_system.system, return_copy=False, + switch_width=factory.switch_width) + def test_fully_interacting_energy(self): """Compare the energies of reference and fully interacting alchemical system.""" for test_name, (test_system, alchemical_system, alchemical_region) in self.test_cases.items(): - reference_system = test_system.system - positions = test_system.positions - f = partial(compare_system_energies, reference_system, alchemical_system, alchemical_region, positions) + f = partial(compare_system_energies, test_system.system, + alchemical_system, alchemical_region, test_system.positions) f.description = "Testing fully interacting energy of {}".format(test_name) yield f def test_noninteracting_energy_components(self): """Check all forces annihilated/decoupled when their lambda variables are zero.""" for test_name, (test_system, alchemical_system, alchemical_region) in self.test_cases.items(): - positions = test_system.positions - f = partial(check_noninteracting_energy_components, alchemical_system, alchemical_region, positions) + f = partial(check_noninteracting_energy_components, test_system.system, alchemical_system, + alchemical_region, test_system.positions) f.description = "Testing non-interacting energy of {}".format(test_name) yield f @@ -1048,10 +1239,8 @@ def test_fully_interacting_energy_components(self): if 'Explicit' in test_name] for test_name in test_cases_names: test_system, alchemical_system, alchemical_region = self.test_cases[test_name] - reference_system = test_system.system - positions = test_system.positions - f = partial(check_interacting_energy_components, reference_system, alchemical_system, - alchemical_region, positions) + f = partial(check_interacting_energy_components, test_system.system, alchemical_system, + alchemical_region, test_system.positions) f.description = "Testing energy components of %s..." % test_name yield f @@ -1073,12 +1262,12 @@ def test_platforms(self): for platform in platforms: GLOBAL_ALCHEMY_PLATFORM = platform for test_name, (test_system, alchemical_system, alchemical_region) in self.test_cases.items(): - reference_system = test_system.system - positions = test_system.positions - f = partial(compare_system_energies, reference_system, alchemical_system, alchemical_region, positions) + f = partial(compare_system_energies, test_system.system, alchemical_system, + alchemical_region, test_system.positions) f.description = "Test fully interacting energy of {} on {}".format(test_name, platform.getName()) yield f - f = partial(check_noninteracting_energy_components, alchemical_system, alchemical_region, positions) + f = partial(check_noninteracting_energy_components, test_system.system, alchemical_system, + alchemical_region, test_system.positions) f.description = "Test non-interacting energy of {} on {}".format(test_name, platform.getName()) yield f @@ -1089,20 +1278,90 @@ def test_platforms(self): def test_overlap(self): """Tests overlap between reference and alchemical systems.""" for test_name, (test_system, alchemical_system, alchemical_region) in self.test_cases.items(): - reference_system = test_system.system - positions = test_system.positions - # cached_trajectory_filename = os.path.join(os.environ['HOME'], '.cache', 'alchemy', 'tests', + #cached_trajectory_filename = os.path.join(os.environ['HOME'], '.cache', 'alchemy', 'tests', # test_name + '.pickle') cached_trajectory_filename = None - f = partial(overlap_check, reference_system, alchemical_region, positions, - cached_trajectory_filename=cached_trajectory_filename) + f = partial(overlap_check, test_system.system, alchemical_system, test_system.positions, + cached_trajectory_filename=cached_trajectory_filename, name=test_name) f.description = "Testing reference/alchemical overlap for {}".format(test_name) yield f +class TestDispersionlessAlchemicalFactory(object): + """ + Only test overlap for dispersionless alchemical factory, since energy agreement + will be poor. + """ + @classmethod + def setup_class(cls): + """Create test systems and shared objects.""" + cls.define_systems() + cls.define_regions() + cls.generate_cases() + + @classmethod + def define_systems(cls): + """Create test systems and shared objects.""" + cls.test_systems = dict() + cls.test_systems['LennardJonesFluid with dispersion correction'] = \ + testsystems.LennardJonesFluid(nparticles=100, dispersion_correction=True) + + @classmethod + def define_regions(cls): + """Create shared AlchemicalRegions for test systems in cls.test_regions.""" + cls.test_regions = dict() + cls.test_regions['LennardJonesFluid'] = AlchemicalRegion(alchemical_atoms=range(10)) + + @classmethod + def generate_cases(cls): + """Generate all test cases in cls.test_cases combinatorially.""" + cls.test_cases = dict() + factory = AbsoluteAlchemicalFactory(disable_alchemical_dispersion_correction=True) + + # We generate all possible combinations of annihilate_sterics/electrostatics + # for each test system. We also annihilate bonds, angles and torsions every + # 3 test cases so that we test it at least one for each test system and for + # each combination of annihilate_sterics/electrostatics. + n_test_cases = 0 + for test_system_name, test_system in cls.test_systems.items(): + + # Find standard alchemical region. + for region_name, region in cls.test_regions.items(): + if region_name in test_system_name: + break + assert region_name in test_system_name + + # Create all combinations of annihilate_sterics. + for annihilate_sterics in itertools.product((True, False), repeat=1): + region = region._replace(annihilate_sterics=annihilate_sterics, + annihilate_electrostatics=True) + + # Create test name. + test_case_name = test_system_name[:] + if annihilate_sterics: + test_case_name += ', annihilated sterics' + + # Pre-generate alchemical system + alchemical_system = factory.create_alchemical_system(test_system.system, region) + cls.test_cases[test_case_name] = (test_system, alchemical_system, region) + + n_test_cases += 1 + + def test_overlap(self): + """Tests overlap between reference and alchemical systems.""" + for test_name, (test_system, alchemical_system, alchemical_region) in self.test_cases.items(): + #cached_trajectory_filename = os.path.join(os.environ['HOME'], '.cache', 'alchemy', 'tests', + # test_name + '.pickle') + cached_trajectory_filename = None + f = partial(overlap_check, test_system.system, alchemical_system, test_system.positions, + cached_trajectory_filename=cached_trajectory_filename, name=test_name) + f.description = "Testing reference/alchemical overlap for no alchemical dispersion {}".format(test_name) + yield f + + @attr('slow') -class TestAlchemicalFactorySlow(TestAlchemicalFactory): - """Test AlchemicalFactory class with a more comprehensive set of systems.""" +class TestAbsoluteAlchemicalFactorySlow(TestAbsoluteAlchemicalFactory): + """Test AbsoluteAlchemicalFactory class with a more comprehensive set of systems.""" @classmethod def define_systems(cls): @@ -1124,13 +1383,15 @@ def define_systems(cls): cls.test_systems['LysozymeImplicit'] = testsystems.LysozymeImplicit() cls.test_systems['DHFRExplicit with reaction field'] = \ testsystems.DHFRExplicit(nonbondedMethod=openmm.app.CutoffPeriodic) + cls.test_systems['SrcExplicit with PME'] = \ + testsystems.SrcExplicit(nonbondedMethod=openmm.app.PME) cls.test_systems['SrcExplicit with reaction field'] = \ testsystems.SrcExplicit(nonbondedMethod=openmm.app.CutoffPeriodic) cls.test_systems['SrcImplicit'] = testsystems.SrcImplicit() @classmethod def define_regions(cls): - super(TestAlchemicalFactorySlow, cls).define_regions() + super(TestAbsoluteAlchemicalFactorySlow, cls).define_regions() cls.test_regions['LysozymeImplicit'] = AlchemicalRegion(alchemical_atoms=range(2603, 2621)) cls.test_regions['DHFRExplicit'] = AlchemicalRegion(alchemical_atoms=range(0, 2849)) cls.test_regions['Src'] = AlchemicalRegion(alchemical_atoms=range(0, 21)) @@ -1147,7 +1408,7 @@ class TestAlchemicalState(object): def setup_class(cls): """Create test systems and shared objects.""" alanine_vacuum = testsystems.AlanineDipeptideVacuum() - factory = AlchemicalFactory() + factory = AbsoluteAlchemicalFactory() # System with only lambda_sterics and lambda_electrostatics. alchemical_region = AlchemicalRegion(alchemical_atoms=range(22)) @@ -1194,7 +1455,7 @@ def test_from_system_constructor(self): with nose.tools.assert_raises(AlchemicalStateError): AlchemicalState.from_system(testsystems.AlanineDipeptideVacuum().system) - # Valid parameters are 1.0 by default in AlchemicalFactory, + # Valid parameters are 1.0 by default in AbsoluteAlchemicalFactory, # and all the others must be None. for state, defined_lambdas in self.test_cases: alchemical_state = AlchemicalState.from_system(state.system) @@ -1365,17 +1626,9 @@ def test_lambda_properties_compound_state(self): test_cases = copy.deepcopy(self.test_cases) for state, defined_lambdas in test_cases: - undefined_lambdas = AlchemicalState._get_supported_parameters() - defined_lambdas alchemical_state = AlchemicalState.from_system(state.system) compound_state = states.CompoundThermodynamicState(state, [alchemical_state]) - # Undefined properties raise an exception when assigned. - for parameter_name in undefined_lambdas: - assert getattr(compound_state, parameter_name) is None - with nose.tools.assert_raises(AlchemicalStateError): - setattr(compound_state, parameter_name, 0.4) - setattr(compound_state, parameter_name, None) # Keep state consistent. - # Defined properties can be assigned and read. for parameter_name in defined_lambdas: assert getattr(compound_state, parameter_name) == 1.0 @@ -1478,6 +1731,9 @@ def test_serialization(self): # The serialized system is standard. serialization = utils.serialize(compound_state) serialized_standard_system = serialization['thermodynamic_state']['standard_system'] + # Decompress the serialized_system + serialized_standard_system = zlib.decompress(serialized_standard_system).decode( + states.ThermodynamicState._ENCODING) assert serialized_standard_system.__hash__() == compound_state._standard_system_hash # The object is deserialized correctly. diff --git a/openmmtools/tests/test_cache.py b/openmmtools/tests/test_cache.py index de9b0089b..8704183af 100644 --- a/openmmtools/tests/test_cache.py +++ b/openmmtools/tests/test_cache.py @@ -124,14 +124,32 @@ def test_lru_cache_capacity_property(): def test_lru_cache_time_to_live_property(): """Decreasing the time to live updates the expiration of elements.""" - cache = LRUCache(time_to_live=50) - for i in range(4): - cache[str(i)] = i + def add_4_elements(_cache): + for i in range(4): + _cache[str(i)] = i + + cache = LRUCache(time_to_live=None) + add_4_elements(cache) assert len(cache) == 4 + + # Setting time to live to 1 cause all 4 entries to expire on next access. cache.time_to_live = 1 - assert len(cache) == 1 + assert len(cache) == 4 assert cache.time_to_live == 1 - assert '3' in cache + cache['4'] = 4 + assert len(cache) == 1 + assert '4' in cache + + # Increase time_to_live. + cache.time_to_live = 2 + add_4_elements(cache) + assert len(cache) == 2 + assert '2' in cache and '3' in cache + + # Setting it back to None makes it limitless. + cache.time_to_live = None + add_4_elements(cache) + assert len(cache) == 4 # ============================================================================= @@ -226,19 +244,35 @@ def test_get_context_any_integrator(self): cache = ContextCache() state1, state2 = self.incompatible_states[:2] - # First we create a Context in state1. - cache.get_context(state1, copy.deepcopy(self.verlet_2fs)) + # If there are no previous Contexts, a default integrator is used to create a new one. + context, default_integrator = cache.get_context(state1) assert len(cache) == 1 - # When we don't specify the integrator, it first looks for cached Contexts. + # Now we create another Context in state1 with a different integrator. + assert type(self.verlet_2fs) is not type(default_integrator) # test precondition + cache.get_context(state1, copy.deepcopy(self.verlet_2fs)) + assert len(cache) == 2 + + # When we don't specify the integrator, it first looks + # for cached Contexts, and non-default contexts are preferred. context, integrator = cache.get_context(state1) - assert len(cache) == 1 + assert len(cache) == 2 assert state1.is_context_compatible(context) - assert isinstance(integrator, openmm.VerletIntegrator) + assert isinstance(integrator, type(self.verlet_2fs)), type(integrator) + + # When it has a choice, ContextCache picks the same context + # in consecutive calls with same thermodynamic state. + # First add another integrator so that ContextCache has 2 possible options. + assert type(self.langevin_2fs_310k) is not type(default_integrator) # test precondition + cache.get_context(state1, copy.deepcopy(self.langevin_2fs_310k)) + assert len(cache) == 3 + context, integrator = cache.get_context(state1) + for i in range(5): # 5 attempts to make the test fail + assert cache.get_context(state1)[0] is context # With an incompatible state, a new Context is created. cache.get_context(state2) - assert len(cache) == 2 + assert len(cache) == 4 def test_cache_capacity_ttl(self): """Check that the cache capacity and time_to_live work as expected.""" diff --git a/openmmtools/tests/test_forces.py b/openmmtools/tests/test_forces.py new file mode 100644 index 000000000..e6945d0a3 --- /dev/null +++ b/openmmtools/tests/test_forces.py @@ -0,0 +1,183 @@ +#!/usr/bin/env python + +# ============================================================================= +# MODULE DOCSTRING +# ============================================================================= + +""" +Test Force classes in forces.py. + +""" + +# ============================================================================= +# GLOBAL IMPORTS +# ============================================================================= + +from functools import partial + +import numpy as np + +from openmmtools.forcefactories import * +from openmmtools import testsystems + + +# ============================================================================= +# CONSTANTS +# ============================================================================= + +MAX_FORCE_RELATIVE_ERROR = 1.0e-6 # maximum allowable relative force error +GLOBAL_FORCE_UNIT = unit.kilojoules_per_mole / unit.nanometers # controls printed units +GLOBAL_FORCES_PLATFORM = None # This is used in every calculation. + + +# ============================================================================= +# TESTING UTILITIES +# ============================================================================= + +def create_context(system, integrator, platform=None): + """Create a Context. + + If platform is None, GLOBAL_ALCHEMY_PLATFORM is used. + + """ + if platform is None: + platform = GLOBAL_FORCES_PLATFORM + if platform is not None: + context = openmm.Context(system, integrator, platform) + else: + context = openmm.Context(system, integrator) + return context + + +# ============================================================================= +# UTILITY FUNCTIONS +# ============================================================================= + +def compute_forces(system, positions, platform=None, force_group=-1): + """Compute forces of the system in the given positions. + + Parameters + ---------- + platform : simtk.openmm.Platform or None, optional + If None, the global GLOBAL_ALCHEMY_PLATFORM will be used. + force_group : int flag or set of int, optional + Passed to the groups argument of Context.getState(). + + """ + timestep = 1.0 * unit.femtoseconds + integrator = openmm.VerletIntegrator(timestep) + context = create_context(system, integrator, platform) + context.setPositions(positions) + state = context.getState(getForces=True, groups=force_group) + forces = state.getForces(asNumpy=True) + del context, integrator, state + return forces + + +def compare_system_forces(reference_system, alchemical_system, positions, name="", platform=None): + """Check that the forces of reference and modified systems are close. + + Parameters + --------- + reference_system : simtk.openmm.System + Reference System + alchemical_system : simtk.openmm.System + System to compare to reference + positions : simtk.unit.Quantity of shape [nparticles,3] with units of distance + The particle positions to use + name : str, optional, default="" + System name to use for debugging. + platform : simtk.openmm.Platform, optional, default=None + If specified, use this platform + + """ + # Compute forces + reference_force = compute_forces(reference_system, positions, platform=platform) / GLOBAL_FORCE_UNIT + alchemical_force = compute_forces(alchemical_system, positions, platform=platform) / GLOBAL_FORCE_UNIT + + # Check that error is small. + def magnitude(vec): + return np.sqrt(np.mean(np.sum(vec**2, axis=1))) + + relative_error = magnitude(alchemical_force - reference_force) / magnitude(reference_force) + if np.any(np.abs(relative_error) > MAX_FORCE_RELATIVE_ERROR): + err_msg = ("Maximum allowable relative force error exceeded (was {:.8f}; allowed {:.8f}).\n" + "alchemical_force = {:.8f}, reference_force = {:.8f}, difference = {:.8f}") + raise Exception(err_msg.format(relative_error, MAX_FORCE_RELATIVE_ERROR, magnitude(alchemical_force), + magnitude(reference_force), magnitude(alchemical_force-reference_force))) + + +def generate_new_positions(system, positions, platform=None, nsteps=50): + """Generate new positions by taking a few steps from the old positions. + + Parameters + ---------- + platform : simtk.openmm.Platform or None, optional + If None, the global GLOBAL_ALCHEMY_PLATFORM will be used. + nsteps : int, optional, default=50 + Number of steps of dynamics to take. + + Returns + ------- + new_positions : simtk.unit.Quantity of shape [nparticles,3] with units compatible with distance + New positions + + """ + temperature = 300 * unit.kelvin + collision_rate = 90 / unit.picoseconds + timestep = 1.0 * unit.femtoseconds + integrator = openmm.LangevinIntegrator(temperature, collision_rate, timestep) + context = create_context(system, integrator, platform) + context.setPositions(positions) + integrator.step(nsteps) + new_positions = context.getState(getPositions=True).getPositions(asNumpy=True) + del context, integrator + return new_positions + + +# ============================================================================= +# TEST LRU CACHE +# ============================================================================= + +def test_replace_reaction_field(): + """Check that replacing reaction-field electrostatics with Custom*Force + yields minimal force differences with original system. + + Note that we cannot test for energy consistency or energy overlap because + which atoms are within the cutoff will cause energy difference to vary wildly. + + """ + test_cases = [ + testsystems.AlanineDipeptideExplicit(nonbondedMethod=openmm.app.CutoffPeriodic), + testsystems.HostGuestExplicit(nonbondedMethod=openmm.app.CutoffPeriodic) + ] + platform = openmm.Platform.getPlatformByName('Reference') + for test_system in test_cases: + test_name = test_system.__class__.__name__ + + # Replace reaction field. + modified_rf_system = replace_reaction_field(test_system.system, switch_width=None) + + # Make sure positions are not at minimum. + positions = generate_new_positions(test_system.system, test_system.positions) + + # Test forces. + f = partial(compare_system_forces, test_system.system, modified_rf_system, positions, + name=test_name, platform=platform) + f.description = "Testing replace_reaction_field on system {}".format(test_name) + yield f + + for test_system in test_cases: + test_name = test_system.__class__.__name__ + + # Replace reaction field. + modified_rf_system = replace_reaction_field(test_system.system, switch_width=None, shifted=True) + + # Make sure positions are not at minimum. + positions = generate_new_positions(test_system.system, test_system.positions) + + # Test forces. + f = partial(compare_system_forces, test_system.system, modified_rf_system, positions, + name=test_name, platform=platform) + f.description = "Testing replace_reaction_field on system {} with shifted=True".format(test_name) + yield f diff --git a/openmmtools/tests/test_integrators.py b/openmmtools/tests/test_integrators.py index 7a7c3da9f..240d5ad07 100644 --- a/openmmtools/tests/test_integrators.py +++ b/openmmtools/tests/test_integrators.py @@ -13,20 +13,17 @@ # GLOBAL IMPORTS #============================================================================================= -import numpy +import numpy as np import inspect import pymbar -from tqdm import tqdm - -from functools import partial from unittest import TestCase from simtk import unit from simtk import openmm from openmmtools import integrators, testsystems, alchemy -from openmmtools.integrators import RestorableIntegrator, ThermostatedIntegrator, NonequilibriumLangevinIntegrator, GHMCIntegrator, GeodesicBAOABIntegrator +from openmmtools.integrators import RestorableIntegrator, ThermostatedIntegrator, AlchemicalNonequilibriumLangevinIntegrator, GHMCIntegrator #============================================================================================= # CONSTANTS @@ -97,7 +94,7 @@ def check_stability(integrator, test, platform=None, nsteps=100, temperature=300 # Check that simulation has not exploded. state = context.getState(getEnergy=True) potential = state.getPotentialEnergy() / kT - if numpy.isnan(potential): + if np.isnan(potential): raise Exception("Potential energy for integrator %s became NaN." % integrator.__doc__) del context @@ -105,10 +102,11 @@ def check_stability(integrator, test, platform=None, nsteps=100, temperature=300 def check_integrator_temperature(integrator, temperature, has_changed): """Check integrator temperature has has_kT_changed variables.""" - kT = (temperature * integrators.kB).value_in_unit_system(unit.md_unit_system) + kT = (temperature * integrators.kB) temperature = temperature / unit.kelvin - assert numpy.isclose(integrator.getTemperature() / unit.kelvin, temperature) - assert numpy.isclose(integrator.getGlobalVariableByName('kT'), kT) + assert np.isclose(integrator.getTemperature() / unit.kelvin, temperature) + assert np.isclose(integrator.getGlobalVariableByName('kT'), kT.value_in_unit_system(unit.md_unit_system)) + assert np.isclose(integrator.kT.value_in_unit_system(unit.md_unit_system), kT.value_in_unit_system(unit.md_unit_system)) try: has_kT_changed = integrator.getGlobalVariableByName('has_kT_changed') except Exception: @@ -160,9 +158,6 @@ def test_stabilities(): for test_name, test in test_cases.items(): for integrator_name, integrator_class in custom_integrators: - # Need an alchemical system to test this - if issubclass(integrator_class, integrators.NonequilibriumLangevinIntegrator): - continue integrator = integrator_class() integrator.__doc__ = integrator_name check_stability.description = ("Testing {} for stability over a short number of " @@ -185,12 +180,48 @@ def test_integrator_decorators(): assert integrator.n_trials == nsteps assert integrator.acceptance_rate == 1.0 +def test_pretty_formatting(): + """ + Test pretty-printing and pretty-formatting of integrators. + """ + custom_integrators = get_all_custom_integrators() + for integrator_name, integrator_class in custom_integrators: + # The NonequilibriumLangevinIntegrator requires an alchemical function. + integrator = integrator_class() + + if hasattr(integrator, 'pretty_format'): + # Check formatting as text + text = integrator.pretty_format() + # Check formatting as text with highlighted steps + text = integrator.pretty_format(step_types_to_highlight=[5]) + # Check list format + lines = integrator.pretty_format(as_list=True) + msg = "integrator.pretty_format(as_list=True) has %d lines while integrator has %d steps" % (len(lines), integrator.getNumComputations()) + assert len(lines) == integrator.getNumComputations(), msg + +def test_update_context_state_calls(): + """ + Ensure that all integrators only call addUpdateContextState() once. + """ + custom_integrators = get_all_custom_integrators() + for integrator_name, integrator_class in custom_integrators: + # The NonequilibriumLangevinIntegrator requires an alchemical function. + integrator = integrator_class() + num_force_update = 0 + for i in range(integrator.getNumComputations()): + step_type, target, expr = integrator.getComputationStep(i) + + if step_type == 5: + num_force_update += 1 + + msg = "Integrator '%s' has %d calls to addUpdateContextState(), while there should be only one." % (integrator_name, num_force_update) + if hasattr(integrator, 'pretty_format'): + msg += '\n' + integrator.pretty_format(step_types_to_highlight=[5]) + assert num_force_update == 1, msg def test_vvvr_shadow_work_accumulation(): """When `measure_shadow_work==True`, assert that global `shadow_work` is initialized to zero and - reaches a nonzero value after integrating a few dozen steps. - - By default (`measure_shadow_work=False`), assert that there is no global name for `shadow_work`.""" + reaches a nonzero value after integrating a few dozen steps.""" # test `measure_shadow_work=True` --> accumulation of a nonzero value in global `shadow_work` testsystem = testsystems.HarmonicOscillator() @@ -200,20 +231,45 @@ def test_vvvr_shadow_work_accumulation(): context = openmm.Context(system, integrator) context.setPositions(testsystem.positions) context.setVelocitiesToTemperature(temperature) - assert(integrator.getGlobalVariableByName('shadow_work') == 0) + assert(integrator.get_shadow_work(dimensionless=True) == 0), "Shadow work should initially be zero." + assert(integrator.get_shadow_work() / unit.kilojoules_per_mole == 0), "integrator.get_shadow_work() should have units of energy." + assert(integrator.shadow_work / unit.kilojoules_per_mole == 0), "integrator.shadow_work should have units of energy." + integrator.step(25) + assert(integrator.get_shadow_work(dimensionless=True) != 0), "integrator.get_shadow_work() should be nonzero after dynamics" + + integrator = integrators.VVVRIntegrator(temperature) + context = openmm.Context(system, integrator) + context.setPositions(testsystem.positions) + context.setVelocitiesToTemperature(temperature) integrator.step(25) - assert(integrator.getGlobalVariableByName('shadow_work') != 0) - # test default (`measure_shadow_work=False`, `measure_heat=True`) --> absence of a global `shadow_work` + del context, integrator + +def test_baoab_heat_accumulation(): + """When `measure_heat==True`, assert that global `heat` is initialized to zero and + reaches a nonzero value after integrating a few dozen steps.""" + + # test `measure_shadow_work=True` --> accumulation of a nonzero value in global `shadow_work` + testsystem = testsystems.HarmonicOscillator() + system, topology = testsystem.system, testsystem.topology + temperature = 298.0 * unit.kelvin + integrator = integrators.BAOABIntegrator(temperature, measure_heat=True) + context = openmm.Context(system, integrator) + context.setPositions(testsystem.positions) + context.setVelocitiesToTemperature(temperature) + assert(integrator.get_heat(dimensionless=True) == 0), "Heat should initially be zero." + assert(integrator.get_heat() / unit.kilojoules_per_mole == 0), "integrator.get_heat() should have units of energy." + assert(integrator.heat / unit.kilojoules_per_mole == 0), "integrator.heat should have units of energy." + integrator.step(25) + assert(integrator.get_heat(dimensionless=True) != 0), "integrator.get_heat() should be nonzero after dynamics" + integrator = integrators.VVVRIntegrator(temperature) context = openmm.Context(system, integrator) context.setPositions(testsystem.positions) context.setVelocitiesToTemperature(temperature) integrator.step(25) - # get the names of all global variables - n_globals = integrator.getNumGlobalVariables() - names_of_globals = [integrator.getGlobalVariableName(i) for i in range(n_globals)] - assert('shadow_work' not in names_of_globals) + + del context, integrator def test_external_protocol_work_accumulation(): """When `measure_protocol_work==True`, assert that global `protocol_work` is initialized to zero and @@ -229,33 +285,189 @@ def test_external_protocol_work_accumulation(): context.setPositions(testsystem.positions) context.setVelocitiesToTemperature(temperature) # Check that initial step accumulates no protocol work - assert(integrator.getGlobalVariableByName('protocol_work') == 0), "Protocol work should be 0 initially" + assert(integrator.get_protocol_work(dimensionless=True) == 0), "Protocol work should be 0 initially" + assert(integrator.get_protocol_work() / unit.kilojoules_per_mole == 0), "Protocol work should have units of energy" integrator.step(1) - assert(integrator.getGlobalVariableByName('protocol_work') == 0), "There should be no protocol work." + assert(integrator.get_protocol_work(dimensionless=True) == 0), "There should be no protocol work." # Check that a single step accumulates protocol work pe_1 = context.getState(getEnergy=True).getPotentialEnergy() perturbed_K=99.0 * unit.kilocalories_per_mole / unit.angstroms**2 context.setParameter('testsystems_HarmonicOscillator_K', perturbed_K) pe_2 = context.getState(getEnergy=True).getPotentialEnergy() integrator.step(1) - assert (integrator.getGlobalVariableByName('protocol_work') != 0), "There should be protocol work after perturbing." - assert (integrator.getGlobalVariableByName('protocol_work') * unit.kilojoule_per_mole == (pe_2 - pe_1)), \ - "The potential energy difference should be equal to protocol work." + assert (integrator.get_protocol_work(dimensionless=True) != 0), "There should be protocol work after perturbing." + assert (integrator.protocol_work == (pe_2 - pe_1)), "The potential energy difference should be equal to protocol work." del context, integrator - # Test default (`measure_protocol_work=False`, `measure_heat=True`) --> absence of a global `protocol_work` integrator = integrators.VVVRIntegrator(temperature) context = openmm.Context(system, integrator) context.setPositions(testsystem.positions) context.setVelocitiesToTemperature(temperature) integrator.step(25) - # get the names of all global variables - n_globals = integrator.getNumGlobalVariables() - names_of_globals = [integrator.getGlobalVariableName(i) for i in range(n_globals)] - assert('protocol_work' not in names_of_globals), "Protocol work should not be defined." del context, integrator class TestExternalPerturbationLangevinIntegrator(TestCase): + + def create_system(self, testsystem, parameter_name, parameter_initial, temperature = 298.0 * unit.kelvin, platform_name='Reference'): + """ + Create an example system to be used by other tests + """ + system, topology = testsystem.system, testsystem.topology + integrator = integrators.ExternalPerturbationLangevinIntegrator(splitting="O V R V O", temperature=temperature) + + # Create the context + platform = openmm.Platform.getPlatformByName(platform_name) + if platform_name in ['CPU', 'CUDA']: + platform.setPropertyDefaultValue('DeterministicForces', 'true') + context = openmm.Context(system, integrator, platform) + context.setParameter(parameter_name, parameter_initial) + context.setPositions(testsystem.positions) + context.setVelocitiesToTemperature(temperature) + + return context, integrator + + def run_ncmc(self, context, integrator, temperature, nsteps, parameter_name, parameter_initial, parameter_final): + """ + A simple example of NCMC to be used with unit tests. The protocol work should be reset each time this command + is called. + + Returns + ------- + external_protocol_work: float + the protocol work calculated with context.getState() + integrator_protocol_work: float + the protocol work calculated inside the integrator. + """ + + kT = kB * temperature + + external_protocol_work = 0.0 + integrator.step(1) + for step in range(nsteps): + lambda_value = float(step + 1) / float(nsteps) + parameter_value = parameter_initial * (1 - lambda_value) + parameter_final * lambda_value + initial_energy = context.getState(getEnergy=True).getPotentialEnergy() + context.setParameter(parameter_name, parameter_value) + final_energy = context.getState(getEnergy=True).getPotentialEnergy() + external_protocol_work += (final_energy - initial_energy) / kT + integrator.step(1) + + integrator_protocol_work = integrator.get_protocol_work(dimensionless=True) + + return external_protocol_work, integrator_protocol_work + + def test_initial_protocol_work(self): + """ + Ensure the protocol work is initially zero and remains zero after a number of integrator steps. + """ + from simtk.openmm import app + parameter_name = 'lambda_electrostatics' + temperature = 298.0 * unit.kelvin + parameter_initial = 1.0 + platform_name = 'CPU' + nonbonded_method = 'CutoffPeriodic' + + # Create the system + testsystem = testsystems.AlchemicalWaterBox(nonbondedMethod=getattr(app, nonbonded_method)) + testsystem.system.addForce(openmm.MonteCarloBarostat(1 * unit.atmospheres, temperature, 2)) + context, integrator = self.create_system(testsystem, parameter_name, parameter_initial, temperature, platform_name) + + assert (integrator.get_protocol_work(dimensionless=True) == 0) + integrator.step(5) + assert(integrator.get_protocol_work(dimensionless=True) == 0) + + def test_reset_protocol_work(self): + """ + Make sure the protocol work that is accumulated internally by the langevin integrator matches the protocol + is correctly reset with the reset_protocol_work() command. + """ + from simtk.openmm import app + parameter_name = 'lambda_electrostatics' + temperature = 298.0 * unit.kelvin + parameter_initial = 1.0 + parameter_final = 0.0 + platform_name = 'CPU' + nonbonded_method = 'CutoffPeriodic' + + # Creating the test system with a high frequency barostat. + testsystem = testsystems.AlchemicalAlanineDipeptide(nonbondedMethod=getattr(app, nonbonded_method)) + context, integrator = self.create_system(testsystem, parameter_name, parameter_initial, temperature, platform_name) + + # Number of NCMC steps + nsteps = 20 + niterations = 3 + + # Running several rounds of configuration updates and NCMC + for i in range(niterations): + integrator.step(5) + # Reseting the protocol work inside the integrator + integrator.reset_protocol_work() + external_protocol_work, integrator_protocol_work = self.run_ncmc(context, integrator, temperature, nsteps, parameter_name, parameter_initial, parameter_final) + assert abs(external_protocol_work - integrator_protocol_work) < 1.E-5 + + def test_ncmc_update_parameters_in_context(self): + """ + Testing that the protocol work is correctly calculated in cases when the parameters are updated using + context.updateParametersInContext() and the integrator is a compound integrator. The NCMC scheme tested below + is based on the one used by the saltswap and protons code-bases. + """ + from simtk.openmm import app + from openmmtools.constants import kB + + size = 20.0 + temperature = 298.0 * unit.kelvin + kT = kB * temperature + nonbonded_method = 'CutoffPeriodic' + platform_name = 'CPU' + timestep = 1. * unit.femtoseconds + collision_rate = 90. / unit.picoseconds + + wbox = testsystems.WaterBox(box_edge=size*unit.angstrom, cutoff=9.*unit.angstrom, nonbondedMethod=getattr(app, nonbonded_method)) + + integrator = integrators.ExternalPerturbationLangevinIntegrator(splitting="V R O R V", temperature=temperature, timestep=timestep, collision_rate=collision_rate) + + # Create context + platform = openmm.Platform.getPlatformByName(platform_name) + context = openmm.Context(wbox.system, integrator, platform) + context.setPositions(wbox.positions) + context.setPositions(wbox.positions) + context.setVelocitiesToTemperature(temperature) + + def switchoff(force, context, frac=0.9): + force.setParticleParameters(0, charge=-0.834 * frac, sigma=0.3150752406575124*frac, epsilon=0.635968 * frac) + force.setParticleParameters(1, charge=0.417 * frac, sigma=0, epsilon=1 * frac) + force.setParticleParameters(2, charge=0.417 * frac, sigma=0, epsilon=1 * frac) + force.updateParametersInContext(context) + + def switchon(force, context): + force.setParticleParameters(0, charge=-0.834, sigma=0.3150752406575124, epsilon=0.635968) + force.setParticleParameters(1, charge=0.417, sigma=0, epsilon=1) + force.setParticleParameters(2, charge=0.417, sigma=0, epsilon=1) + force.updateParametersInContext(context) + + force = wbox.system.getForce(2) # Non-bonded force. + + # Number of NCMC steps + nsteps = 20 + niterations = 3 + + for i in range(niterations): + external_protocol_work = 0.0 + integrator.reset_protocol_work() + integrator.step(1) + for step in range(nsteps): + fraction = float(step + 1) / float(nsteps) + initial_energy = context.getState(getEnergy=True).getPotentialEnergy() + switchoff(force, context, frac=fraction) + final_energy = context.getState(getEnergy=True).getPotentialEnergy() + external_protocol_work += (final_energy - initial_energy) / kT + integrator.step(1) + integrator_protocol_work = integrator.get_protocol_work(dimensionless=True) + assert abs(external_protocol_work - integrator_protocol_work) < 1.E-5 + # Return to unperturbed state + switchon(force, context) + + def test_protocol_work_accumulation_harmonic_oscillator(self): """Testing protocol work accumulation for ExternalPerturbationLangevinIntegrator with HarmonicOscillator """ @@ -274,12 +486,32 @@ def test_protocol_work_accumulation_waterbox(self): parameter_initial = 1.0 parameter_final = 0.0 platform_names = [ openmm.Platform.getPlatform(index).getName() for index in range(openmm.Platform.getNumPlatforms()) ] - for nonbonded_method in ['CutoffPeriodic', 'PME']: - testsystem = testsystems.AlchemicalWaterBox(nonbondedMethod=getattr(app, nonbonded_method)) + for nonbonded_method in ['CutoffPeriodic']: + testsystem = testsystems.AlchemicalWaterBox(nonbondedMethod=getattr(app, nonbonded_method), box_edge=12.0*unit.angstroms, cutoff=5.0*unit.angstroms) for platform_name in platform_names: - name = '%s %s %s' % (testsystem.name, nonbonded_method, platform_name) + name = '%s %s %s' % (testsystem.name, nonbonded_method, platform_name) self.compare_external_protocol_work_accumulation(testsystem, parameter_name, parameter_initial, parameter_final, platform_name=platform_name, name=name) + def test_protocol_work_accumulation_waterbox_barostat(self, temperature=300*unit.kelvin): + """ + Testing protocol work accumulation for ExternalPerturbationLangevinIntegrator with AlchemicalWaterBox with barostat. + For brevity, only using CutoffPeriodic as the non-bonded method. + """ + from simtk.openmm import app + parameter_name = 'lambda_electrostatics' + parameter_initial = 1.0 + parameter_final = 0.0 + platform_names = [ openmm.Platform.getPlatform(index).getName() for index in range(openmm.Platform.getNumPlatforms()) ] + nonbonded_method = 'CutoffPeriodic' + testsystem = testsystems.AlchemicalWaterBox(nonbondedMethod=getattr(app, nonbonded_method), box_edge=12.0*unit.angstroms, cutoff=5.0*unit.angstroms) + + # Adding the barostat with a high frequency + testsystem.system.addForce(openmm.MonteCarloBarostat(1*unit.atmospheres, temperature, 2)) + + for platform_name in platform_names: + name = '%s %s %s' % (testsystem.name, nonbonded_method, platform_name) + self.compare_external_protocol_work_accumulation(testsystem, parameter_name, parameter_initial, parameter_final, platform_name=platform_name, name=name) + def compare_external_protocol_work_accumulation(self, testsystem, parameter_name, parameter_initial, parameter_final, platform_name='Reference', name=None): """Compare external work accumulation between Reference and CPU platforms. """ @@ -288,25 +520,17 @@ def compare_external_protocol_work_accumulation(self, testsystem, parameter_name name = testsystem.name from openmmtools.constants import kB - system, topology = testsystem.system, testsystem.topology + temperature = 298.0 * unit.kelvin - platform = openmm.Platform.getPlatformByName(platform_name) + kT = kB * temperature - # TODO: Set precision and determinism if platform is ['OpenCL', 'CUDA'] + context, integrator = self.create_system(testsystem, parameter_name, parameter_initial, + temperature=temperature, platform_name='Reference') + external_protocol_work = 0.0 nsteps = 20 - kT = kB * temperature - integrator = integrators.ExternalPerturbationLangevinIntegrator(splitting="O V R V O", temperature=temperature) - context = openmm.Context(system, integrator, platform) - context.setParameter(parameter_name, parameter_initial) - context.setPositions(testsystem.positions) - context.setVelocitiesToTemperature(temperature) - assert(integrator.getGlobalVariableByName('protocol_work') == 0), "Protocol work should be 0 initially" integrator.step(1) - assert(integrator.getGlobalVariableByName('protocol_work') == 0), "There should be no protocol work." - - external_protocol_work = 0.0 - for step in tqdm(range(nsteps), desc=name): + for step in range(nsteps): lambda_value = float(step+1) / float(nsteps) parameter_value = parameter_initial * (1-lambda_value) + parameter_final * lambda_value initial_energy = context.getState(getEnergy=True).getPotentialEnergy() @@ -315,7 +539,7 @@ def compare_external_protocol_work_accumulation(self, testsystem, parameter_name external_protocol_work += (final_energy - initial_energy) / kT integrator.step(1) - integrator_protocol_work = integrator.getGlobalVariableByName('protocol_work') * unit.kilojoules_per_mole / kT + integrator_protocol_work = integrator.get_protocol_work(dimensionless=True) message = '\n' message += 'protocol work discrepancy noted for %s on platform %s\n' % (name, platform_name) @@ -344,10 +568,7 @@ def test_temperature_getter_setter(): # Test original integrator. check_integrator_temperature_getter_setter.description = ('Test temperature setter and ' 'getter of {}').format(integrator_name) - if issubclass(integrator_class, integrators.NonequilibriumLangevinIntegrator): - integrator = integrator_class(dict(),temperature=temperature) - else: - integrator = integrator_class(temperature=temperature) + integrator = integrator_class(temperature=temperature) context = openmm.Context(test.system, integrator) context.setPositions(test.positions) @@ -359,10 +580,7 @@ def test_temperature_getter_setter(): # Test Context integrator wrapper. check_integrator_temperature_getter_setter.description = ('Test temperature wrapper ' 'of {}').format(integrator_name) - if issubclass(integrator_class, integrators.NonequilibriumLangevinIntegrator): - integrator = integrator_class(dict()) - else: - integrator = integrator_class() + integrator = integrator_class() context = openmm.Context(test.system, integrator) context.setPositions(test.positions) integrator = context.getIntegrator() @@ -382,103 +600,130 @@ def test_thermostated_integrator_hash(): for integrator_name, integrator_class in thermostated_integrators: hash_float = RestorableIntegrator._compute_class_hash(integrator_class) all_hashes.add(hash_float) - if issubclass(integrator_class, integrators.NonequilibriumLangevinIntegrator): - integrator = integrator_class(dict()) - else: - integrator = integrator_class() + integrator = integrator_class() assert integrator.getGlobalVariableByName('_restorable__class_hash') == hash_float assert len(all_hashes) == len(thermostated_integrators) -def test_alchemical_langevin_integrator(): - """Check that the AlchemicalLangevinSplittingIntegrator, when performing nonequilibrium switching from - LennardJonesCluster to the same with nonbonded forces decoupled and back, results in an approximately - zero free energy difference (using BAR). Up to 6*sigma is tolerated for error. +def run_alchemical_langevin_integrator(nsteps=0, splitting="O { V R H R V } O"): + """Check that the AlchemicalLangevinSplittingIntegrator reproduces the analytical free energy difference for a harmonic oscillator deformation, using BAR. + Up to 6*sigma is tolerated for error. + The total work (protocol work + shadow work) is used. """ #max deviation from the calculated free energy NSIGMA_MAX = 6 n_iterations = 100 # number of forward and reverse protocols - nsteps = 10 # number of steps within each protocol # These are the alchemical functions that will be used to control the system - default_functions = {'lambda_sterics' : 'lambda^2 - lambda'} - - splitting = "O { V R H R V } O" - alchemical_integrator = NonequilibriumLangevinIntegrator(default_functions, - splitting=splitting, - nsteps_neq=nsteps, - ) - + temperature = 298.0 * unit.kelvin + sigma = 1.0 * unit.angstrom # stddev of harmonic oscillator + kT = kB * temperature # thermal energy + beta = 1.0 / kT # inverse thermal energy + K = kT / sigma**2 # spring constant corresponding to sigma + mass = 39.948 * unit.amu + period = unit.sqrt(mass/K) # period of harmonic oscillator + timestep = period / 20.0 + collision_rate = 1.0 / period + dF_analytical = 1.0 + parameters = dict() + parameters['testsystems_HarmonicOscillator_x0'] = (0 * sigma, 2 * sigma) + parameters['testsystems_HarmonicOscillator_U0'] = (0 * kT, 1 * kT) + forward_functions = { name : '(1-lambda)*%f + lambda*%f' % (value[0].value_in_unit_system(unit.md_unit_system), value[1].value_in_unit_system(unit.md_unit_system)) for (name, value) in parameters.items() } + reverse_functions = { name : '(1-lambda)*%f + lambda*%f' % (value[1].value_in_unit_system(unit.md_unit_system), value[0].value_in_unit_system(unit.md_unit_system)) for (name, value) in parameters.items() } + + # Create harmonic oscillator testsystem + testsystem = testsystems.HarmonicOscillator(K=K, mass=mass) + system = testsystem.system + positions = testsystem.positions + + # Get equilibrium samples from initial and final states + burn_in = 5 * 20 # 5 periods + thinning = 5 * 20 # 5 periods + + # Collect forward and reverse work values + w_f = np.zeros([n_iterations], np.float64) + w_r = np.zeros([n_iterations], np.float64) platform = openmm.Platform.getPlatformByName("Reference") - - lj = testsystems.LennardJonesCluster() - positions = lj.positions - - # Alchemically modify everything: - alchemical_factory = alchemy.AlchemicalFactory(consistent_exceptions=False) - alchemical_region = alchemy.AlchemicalRegion([1], alchemical_bonds=False, alchemical_angles=False, - alchemical_torsions=False) - modified_system = alchemical_factory.create_alchemical_system(reference_system=lj.system, - alchemical_regions=alchemical_region) - - alchemical_ctx = openmm.Context(modified_system, alchemical_integrator, platform) - - # Get equilibrium samples - burn_in = 1000 - n_equil_samples = n_iterations - thinning = 10 - - samples_at_0, samples_at_1 = [], [] - get_acceptance_rate = lambda integrator : integrator.getGlobalVariableByName("naccept") / integrator.getGlobalVariableByName("ntrials") - - # Get equilibrium samples from the lambda=0 state - ghmc = GHMCIntegrator() - context = openmm.Context(modified_system, ghmc, platform) - context.setPositions(positions) - for parameter in default_functions.keys(): - context.setParameter(parameter, 0.0) - ghmc.step(burn_in) - for _ in range(n_equil_samples): - ghmc.step(thinning) - samples_at_0.append(context.getState(getPositions=True).getPositions(asNumpy=True)) - print("GHMC acceptance rate: {:.3f}".format(get_acceptance_rate(ghmc))) - - # Get the forward work values: - w_f = numpy.zeros([n_iterations]) - f_acceptance_rates = [] - for i in range(n_iterations): - init_x = samples_at_0[numpy.random.randint(len(samples_at_0))] - w_f[i] = run_nonequilibrium_switching(init_x, alchemical_integrator, nsteps, alchemical_ctx) - f_acceptance_rates.append(get_acceptance_rate(alchemical_integrator)) - - dF, ddF = pymbar.EXP(w_f) - print("DeltaF: {:.4f}, dDeltaF: {:.4f}".format(dF, ddF)) - if numpy.abs(dF) > NSIGMA_MAX * ddF: - raise Exception("The free energy difference for the nonequilibrium switching is not correct.") - -def run_nonequilibrium_switching(init_x, alchemical_integrator, nsteps, alchemical_ctx): + for direction in ['forward', 'reverse']: + positions = testsystem.positions + for iteration in range(n_iterations): + # Generate equilibrium sample + equilibrium_integrator = GHMCIntegrator(temperature=temperature, collision_rate=collision_rate, timestep=timestep) + equilibrium_context = openmm.Context(system, equilibrium_integrator, platform) + for (name, value) in parameters.items(): + if direction == 'forward': + equilibrium_context.setParameter(name, value[0].value_in_unit_system(unit.md_unit_system)) + else: + equilibrium_context.setParameter(name, value[1].value_in_unit_system(unit.md_unit_system)) + equilibrium_context.setPositions(positions) + equilibrium_integrator.step(thinning) + positions = equilibrium_context.getState(getPositions=True).getPositions(asNumpy=True) + del equilibrium_context, equilibrium_integrator + # Generate nonequilibrium work sample + if direction == 'forward': + alchemical_functions = forward_functions + else: + alchemical_functions = reverse_functions + nonequilibrium_integrator = AlchemicalNonequilibriumLangevinIntegrator(temperature=temperature, collision_rate=collision_rate, timestep=timestep, + alchemical_functions=alchemical_functions, splitting=splitting, nsteps_neq=nsteps, + measure_shadow_work=True) + nonequilibrium_context = openmm.Context(system, nonequilibrium_integrator, platform) + nonequilibrium_context.setPositions(positions) + if nsteps == 0: + nonequilibrium_integrator.step(1) # need to execute at least one step + else: + nonequilibrium_integrator.step(nsteps) + if direction == 'forward': + w_f[iteration] = nonequilibrium_integrator.get_total_work(dimensionless=True) + else: + w_r[iteration] = nonequilibrium_integrator.get_total_work(dimensionless=True) + del nonequilibrium_context, nonequilibrium_integrator + + dF, ddF = pymbar.BAR(w_f, w_r) + nsigma = np.abs(dF - dF_analytical) / ddF + print("analytical DeltaF: {:12.4f}, DeltaF: {:12.4f}, dDeltaF: {:12.4f}, nsigma: {:12.1f}".format(dF_analytical, dF, ddF, nsigma)) + if nsigma > NSIGMA_MAX: + raise Exception("The free energy difference for the nonequilibrium switching for splitting '%s' and %d steps is not zero within statistical error." % (splitting, nsteps)) + +def run_nonequilibrium_switching(init_x, alchemical_integrator, nsteps, alchemical_ctx, temperature=298 * unit.kelvin): """Perform a nonequilibrium switching protocol Parameters ---------- - init_x - alchemical_integrator - nsteps - alchemical_ctx + init_x : simtk.openmm.Quantity of size [natoms,3] with units compatible with angstroms + Initial positions + alchemical_integrator : AlchemicalNonequilibriumLangevinIntegrator + Integrator to use for switching + alchemical_ctx : simtk.openmm.Context + Context to use for alchemical switching. + temperature : simtk.unit.Quantity, optional, default=298*kelvin + Temperature to initialize simulation with Returns ------- protocol_work : float Work performed by protocol """ - + # Get number of NCMC steps + nsteps = alchemical_integrator.getGlobalVariableByName("nsteps") + # Set positions and velocities alchemical_ctx.setPositions(init_x) - alchemical_ctx.setVelocitiesToTemperature(298 * unit.kelvin) + alchemical_ctx.setVelocitiesToTemperature(temperature) + # Reset the integrator alchemical_integrator.reset_integrator() - alchemical_integrator.step(nsteps) - return alchemical_integrator.getGlobalVariableByName("protocol_work") + if (nsteps == 0): + # We still need to take one step if nsteps == 0 + alchemical_integrator.step(1) + else: + alchemical_integrator.step(nsteps) + # Get the protocol work in dimensionless units (kT) + return alchemical_integrator.getGlobalVariableByName("protocol_work") # in kT +def test_alchemical_langevin_integrator(): + for splitting in ["O { V R H R V } O", "O V R H R V O", "H R V O V R H"]: + for nsteps in [0, 1, 10]: + run_alchemical_langevin_integrator(nsteps=nsteps) if __name__=="__main__": test_alchemical_langevin_integrator() diff --git a/openmmtools/tests/test_integrators_and_testsystems.py b/openmmtools/tests/test_integrators_and_testsystems.py index 42b7ddfcd..128910c48 100644 --- a/openmmtools/tests/test_integrators_and_testsystems.py +++ b/openmmtools/tests/test_integrators_and_testsystems.py @@ -92,11 +92,7 @@ def all_subclasses(cls): continue for integrator_name, integrator_class in custom_integrators: - # Create integrator. - if issubclass(integrator_class, integrators.NonequilibriumLangevinIntegrator): - integrator = integrator_class(dict()) - else: - integrator = integrator_class() + integrator = integrator_class() # Create test. f = partial(check_combination, integrator, testsystem, platform) diff --git a/openmmtools/tests/test_mcmc.py b/openmmtools/tests/test_mcmc.py index dc8673651..a5bd8422d 100644 --- a/openmmtools/tests/test_mcmc.py +++ b/openmmtools/tests/test_mcmc.py @@ -91,8 +91,7 @@ def subtest_mcmc_expectation(testsystem, move): # Test settings. temperature = 298.0 * unit.kelvin - nequil = 10 # number of equilibration iterations - niterations = 40 # number of production iterations + niterations = 500 # number of production iterations if system.usesPeriodicBoundaryConditions(): pressure = 1.0*unit.atmosphere else: @@ -109,9 +108,8 @@ def subtest_mcmc_expectation(testsystem, move): temperature=temperature, pressure=pressure) - # Create MCMC sampler and equilibrate. + # Create MCMC sampler sampler = MCMCSampler(thermodynamic_state, sampler_state, move=move) - sampler.run(nequil) # Accumulate statistics. x_n = np.zeros([niterations], np.float64) # x_n[i] is the x position of atom 1 after iteration i, in angstroms @@ -143,17 +141,17 @@ def subtest_mcmc_expectation(testsystem, move): testsystem.__class__.__name__) potential_expectation = testsystem.get_potential_expectation(thermodynamic_state) / kT - potential_mean = potential_n.mean() - g = timeseries.statisticalInefficiency(potential_n, fast=True) - dpotential_mean = potential_n.std() / np.sqrt(niterations / g) + [t0, g, Neff_max] = timeseries.detectEquilibration(potential_n) + potential_mean = potential_n[t0:].mean() + dpotential_mean = potential_n[t0:].std() / np.sqrt(Neff_max) potential_error = potential_mean - potential_expectation nsigma = abs(potential_error) / dpotential_mean err_msg = ('Potential energy expectation\n' 'observed {:10.5f} +- {:10.5f}kT | expected {:10.5f} | ' - 'error {:10.5f} +- {:10.5f} ({:.1f} sigma)\n' + 'error {:10.5f} +- {:10.5f} ({:.1f} sigma) | t0 {:5d} | g {:5.1f} | Neff {:8.1f}\n' '----------------------------------------------------------------------------').format( - potential_mean, dpotential_mean, potential_expectation, potential_error, dpotential_mean, nsigma) + potential_mean, dpotential_mean, potential_expectation, potential_error, dpotential_mean, nsigma, t0, g, Neff_max) assert nsigma <= NSIGMA_CUTOFF, err_msg.format() if debug: print(err_msg) @@ -166,17 +164,17 @@ def subtest_mcmc_expectation(testsystem, move): testsystem.__class__.__name__) volume_expectation = testsystem.get_volume_expectation(thermodynamic_state) / (unit.nanometers**3) - volume_mean = volume_n.mean() - g = timeseries.statisticalInefficiency(volume_n, fast=True) - dvolume_mean = volume_n.std() / np.sqrt(niterations / g) + [t0, g, Neff_max] = timeseries.detectEquilibration(volume_n) + volume_mean = volume_n[t0:].mean() + dvolume_mean = volume_n[t0:].std() / np.sqrt(Neff_max) volume_error = volume_mean - volume_expectation nsigma = abs(volume_error) / dvolume_mean err_msg = ('Volume expectation\n' 'observed {:10.5f} +- {:10.5f}kT | expected {:10.5f} | ' - 'error {:10.5f} +- {:10.5f} ({:.1f} sigma)\n' + 'error {:10.5f} +- {:10.5f} ({:.1f} sigma) | t0 {:5d} | g {:5.1f} | Neff {:8.1f}\n' '----------------------------------------------------------------------------').format( - volume_mean, dvolume_mean, volume_expectation, volume_error, dvolume_mean, nsigma) + volume_mean, dvolume_mean, volume_expectation, volume_error, dvolume_mean, nsigma, t0, g, Neff_max) assert nsigma <= NSIGMA_CUTOFF, err_msg.format() if debug: print(err_msg) diff --git a/openmmtools/tests/test_states.py b/openmmtools/tests/test_states.py index a181a4017..993133108 100644 --- a/openmmtools/tests/test_states.py +++ b/openmmtools/tests/test_states.py @@ -15,6 +15,7 @@ import nose import pickle +import operator from openmmtools import testsystems from openmmtools.states import * @@ -124,6 +125,24 @@ def get_integrators(temperature): return [(False, verlet), (False, velocity_verlet), (False, compound_verlet), (True, langevin), (True, ghmc), (True, custom_ghmc), (True, compound_ghmc)] + def test_single_instance_standard_system(self): + """ThermodynamicState should store only 1 System per compatible state.""" + state_nvt_300 = ThermodynamicState(system=self.alanine_explicit, temperature=300*unit.kelvin) + state_nvt_350 = ThermodynamicState(system=self.alanine_explicit, temperature=350*unit.kelvin) + state_npt_1 = ThermodynamicState(system=self.alanine_explicit, pressure=1.0*unit.atmosphere) + state_npt_2 = ThermodynamicState(system=self.alanine_explicit, pressure=2.0*unit.atmosphere) + assert state_nvt_300._standard_system == state_nvt_350._standard_system + assert state_nvt_300._standard_system != state_npt_1._standard_system + assert state_npt_1._standard_system == state_npt_2._standard_system + + def test_deepcopy(self): + """Test that copy/deepcopy doesn't generate a new System instance.""" + state = ThermodynamicState(system=self.barostated_alanine) + copied_state = copy.copy(state) + deepcopied_state = copy.deepcopy(state) + assert state._standard_system == copied_state._standard_system + assert state._standard_system == deepcopied_state._standard_system + def test_method_find_barostat(self): """ThermodynamicState._find_barostat() method.""" barostat = ThermodynamicState._find_barostat(self.barostated_alanine) @@ -168,17 +187,6 @@ def test_method_is_barostat_consistent(self): barostat = openmm.MonteCarloBarostat(pressure, temperature + 10*unit.kelvin) assert not state._is_barostat_consistent(barostat) - def test_method_is_thermostat_consistent(self): - """ThermodynamicState._is_thermostat_consistent() method.""" - temperature = self.std_temperature - collision_freq = 1.0/unit.picosecond - state = ThermodynamicState(self.alanine_explicit, temperature) - - thermostat = openmm.AndersenThermostat(temperature, collision_freq) - assert state._is_thermostat_consistent(thermostat) - thermostat.setDefaultTemperature(temperature + 1.0*unit.kelvin) - assert not state._is_thermostat_consistent(thermostat) - def test_method_set_barostat_temperature(self): """ThermodynamicState._set_barostat_temperature() method.""" barostat = openmm.MonteCarloBarostat(self.std_pressure, self.std_temperature) @@ -188,26 +196,20 @@ def test_method_set_barostat_temperature(self): assert get_barostat_temperature(barostat) == new_temperature assert not ThermodynamicState._set_barostat_temperature(barostat, new_temperature) - def test_method_set_system_thermostat(self): - """ThermodynamicState._set_system_thermostat() method.""" + def test_method_set_system_temperature(self): + """ThermodynamicState._set_system_temperature() method.""" system = copy.deepcopy(self.alanine_no_thermostat) assert ThermodynamicState._find_thermostat(system) is None # Add a thermostat to the system. - assert ThermodynamicState._set_system_thermostat(system, self.std_temperature) + ThermodynamicState._set_system_temperature(system, self.std_temperature) thermostat = ThermodynamicState._find_thermostat(system) assert thermostat.getDefaultTemperature() == self.std_temperature - # Change temperature of existing barostat. + # Change temperature of thermostat and barostat. new_temperature = self.std_temperature + 1.0*unit.kelvin - assert ThermodynamicState._set_system_thermostat(system, new_temperature) + ThermodynamicState._set_system_temperature(system, new_temperature) assert thermostat.getDefaultTemperature() == new_temperature - assert not ThermodynamicState._set_system_thermostat(system, new_temperature) - - # Remove system thermostat. - assert ThermodynamicState._set_system_thermostat(system, None) - assert ThermodynamicState._find_thermostat(system) is None - assert not ThermodynamicState._set_system_thermostat(system, None) def test_property_temperature(self): """ThermodynamicState.temperature property.""" @@ -218,7 +220,7 @@ def test_property_temperature(self): temperature = self.std_temperature + 10.0*unit.kelvin state.temperature = temperature assert state.temperature == temperature - assert get_barostat_temperature(state._barostat) == temperature + assert get_barostat_temperature(state.barostat) == temperature # Setting temperature to None raise error. with nose.tools.assert_raises(ThermodynamicsError) as cm: @@ -228,10 +230,12 @@ def test_property_temperature(self): def test_method_set_system_pressure(self): """ThermodynamicState._set_system_pressure() method.""" state = ThermodynamicState(self.alanine_explicit, self.std_temperature) - state._set_system_pressure(state._system, None) - assert state._barostat is None - state._set_system_pressure(state._system, self.std_pressure) - assert state._barostat.getDefaultPressure() == self.std_pressure + system = state.system + assert state._find_barostat(system) is None + state._set_system_pressure(system, self.std_pressure) + assert state._find_barostat(system).getDefaultPressure() == self.std_pressure + state._set_system_pressure(system, None) + assert state._find_barostat(system) is None def test_property_pressure_barostat(self): """ThermodynamicState.pressure and barostat properties.""" @@ -251,8 +255,12 @@ def test_property_pressure_barostat(self): state.barostat = new_barostat assert cm.exception.code == ThermodynamicsError.BAROSTATED_NONPERIODIC + assert state.pressure is None + assert state.barostat is None + # Correctly reads and set system pressures periodic_testcases = [self.alanine_explicit] + print('ON IT!') for system in periodic_testcases: state = ThermodynamicState(system, self.std_temperature) assert state.pressure is None @@ -287,23 +295,12 @@ def test_property_pressure_barostat(self): assert state.pressure == self.std_pressure # Setting pressure to None removes barostat and viceversa. - # Changing ensemble also reset the cached system hash. state.pressure = None - state._standard_system_hash # cause the system hash to be cached assert state.barostat is None - state.pressure = self.std_pressure - assert state._cached_standard_system_hash is None - state._standard_system_hash - state.pressure = None - assert state._cached_standard_system_hash is None - state._standard_system_hash - state.barostat = barostat - assert state._cached_standard_system_hash is None - state._standard_system_hash + state.pressure = self.std_pressure state.barostat = None assert state.pressure is None - assert state._cached_standard_system_hash is None # It is impossible to assign an unsupported barostat with incorrect temperature new_temperature = self.std_temperature + 10.0*unit.kelvin @@ -378,8 +375,9 @@ def test_method_set_system(self): assert cm.exception.code == ThermodynamicsError.NO_THERMOSTAT state.set_system(system, fix_state=True) - assert state._thermostat.getDefaultTemperature() == self.std_temperature - assert state._barostat is None + thermostat = state._find_thermostat(state.system) + assert utils.is_quantity_close(thermostat.getDefaultTemperature(), self.std_temperature) + assert state.barostat is None # In NPT, we can't set the system without adding a barostat. system = state.system # System with thermostat. @@ -389,22 +387,24 @@ def test_method_set_system(self): assert cm.exception.code == ThermodynamicsError.NO_BAROSTAT state.set_system(system, fix_state=True) - assert state._barostat.getDefaultPressure() == self.std_pressure - assert get_barostat_temperature(state._barostat) == self.std_temperature + assert state.barostat.getDefaultPressure() == self.std_pressure + assert get_barostat_temperature(state.barostat) == self.std_temperature def test_method_get_system(self): """ThermodynamicState.get_system() method.""" - state = ThermodynamicState(self.alanine_explicit, self.std_temperature, - self.std_pressure) + temperature = 400 * unit.kelvin + pressure = 10 * unit.bar + state = ThermodynamicState(self.alanine_explicit, temperature, pressure) # Normally a system has both barostat and thermostat system = state.get_system() - assert state._find_barostat(system) is not None - assert state._find_thermostat(system) is not None + assert state._find_barostat(system).getDefaultPressure() == pressure + assert state._find_thermostat(system).getDefaultTemperature() == temperature # We can request a system without thermostat or barostat. system = state.get_system(remove_thermostat=True) assert state._find_thermostat(system) is None + assert get_barostat_temperature(state._find_barostat(system)) == temperature system = state.get_system(remove_barostat=True) assert state._find_barostat(system) is None @@ -427,17 +427,17 @@ def test_constructor_barostat(self): # If we don't specify pressure, no barostat is added state = ThermodynamicState(system=system, temperature=self.std_temperature) - assert state._barostat is None + assert state.barostat is None # If we specify pressure, barostat is added state = ThermodynamicState(system=system, temperature=self.std_temperature, pressure=self.std_pressure) - assert state._barostat is not None + assert state.barostat is not None # If we feed a barostat with an inconsistent temperature, it's fixed. state = ThermodynamicState(self.inconsistent_temperature_alanine, temperature=self.std_temperature) - assert state._is_barostat_consistent(state._barostat) + assert state._is_barostat_consistent(state.barostat) # If we feed a barostat with an inconsistent pressure, it's fixed. state = ThermodynamicState(self.inconsistent_pressure_alanine, @@ -458,22 +458,24 @@ def test_constructor_thermostat(self): ThermodynamicState(system=system) assert cm.exception.code == ThermodynamicsError.NO_THERMOSTAT - # With thermostat, temperature is inferred correctly, - # and the barostat temperature is set correctly as well. - system = copy.deepcopy(self.barostated_alanine) + # With thermostat, temperature is inferred correctly. + system = copy.deepcopy(self.alanine_explicit) new_temperature = self.std_temperature + 1.0*unit.kelvin - barostat = ThermodynamicState._find_barostat(system) - assert get_barostat_temperature(barostat) != new_temperature # Precondition. thermostat = ThermodynamicState._find_thermostat(system) thermostat.setDefaultTemperature(new_temperature) state = ThermodynamicState(system=system) assert state.temperature == new_temperature - assert get_barostat_temperature(state._barostat) == new_temperature + + # If barostat is inconsistent, an error is raised. + system.addForce(openmm.MonteCarloBarostat(self.std_pressure, self.std_temperature)) + with nose.tools.assert_raises(ThermodynamicsError) as cm: + ThermodynamicState(system=system) + assert cm.exception.code == ThermodynamicsError.INCONSISTENT_BAROSTAT # Specifying temperature overwrite thermostat. state = ThermodynamicState(system=system, temperature=self.std_temperature) assert state.temperature == self.std_temperature - assert get_barostat_temperature(state._barostat) == self.std_temperature + assert get_barostat_temperature(state.barostat) == self.std_temperature def test_method_is_integrator_thermostated(self): """ThermodynamicState._is_integrator_thermostated method.""" @@ -504,41 +506,35 @@ def test_method_set_integrator_temperature(self): for thermostated, integrator in test_cases: if thermostated: - assert state._set_integrator_temperature(integrator) + state._set_integrator_temperature(integrator) for _integrator in ThermodynamicState._loop_over_integrators(integrator): try: assert _integrator.getTemperature() == new_temperature except AttributeError: # handle CompoundIntegrator case pass - assert not state._set_integrator_temperature(integrator) else: # It doesn't explode with integrators not coupled to a heat bath - assert not state._set_integrator_temperature(integrator) + state._set_integrator_temperature(integrator) def test_method_standardize_system(self): """ThermodynamicState._standardize_system() class method.""" - # Nothing happens if system has neither barostat nor thermostat. - nvt_system = copy.deepcopy(self.alanine_no_thermostat) - ThermodynamicState._standardize_system(nvt_system) - assert nvt_system.__getstate__() == self.alanine_no_thermostat.__getstate__() + + def check_barostat_thermostat(_system, cmp_op): + barostat = ThermodynamicState._find_barostat(_system) + thermostat = ThermodynamicState._find_thermostat(_system) + assert cmp_op(barostat.getDefaultPressure(), self.std_pressure) + assert cmp_op(get_barostat_temperature(barostat), self.std_temperature) + assert cmp_op(thermostat.getDefaultTemperature(), self.std_temperature) # Create NPT system in non-standard state. npt_state = ThermodynamicState(self.inconsistent_pressure_alanine, self.std_temperature + 1.0*unit.kelvin) - barostat = npt_state._barostat - thermostat = npt_state._thermostat - assert barostat.getDefaultPressure() != self.std_pressure - assert get_barostat_temperature(barostat) != self.std_temperature - assert thermostat.getDefaultTemperature() != self.std_temperature - - # With NPT system, the barostat is set to standard - # and the thermostat is removed. npt_system = npt_state.system + check_barostat_thermostat(npt_system, operator.ne) + + # Standardize system sets pressure and temperature to standard. ThermodynamicState._standardize_system(npt_system) - barostat = ThermodynamicState._find_barostat(npt_system) - assert barostat.getDefaultPressure() == self.std_pressure - assert get_barostat_temperature(barostat) == self.std_temperature - assert ThermodynamicState._find_thermostat(npt_system) is None + check_barostat_thermostat(npt_system, operator.eq) def test_method_create_context(self): """ThermodynamicState.create_context() method.""" @@ -581,12 +577,15 @@ def test_method_create_context(self): def test_method_is_compatible(self): """ThermodynamicState context and state compatibility methods.""" + def check_compatibility(state1, state2, is_compatible): + """Check compatibility of contexts thermostated by force or integrator.""" assert state1.is_state_compatible(state2) is is_compatible assert state2.is_state_compatible(state1) is is_compatible time_step = 1.0*unit.femtosecond + friction = 5.0/unit.picosecond integrator1 = openmm.VerletIntegrator(time_step) - integrator2 = openmm.VerletIntegrator(time_step) + integrator2 = openmm.LangevinIntegrator(state2.temperature, friction, time_step) context1 = state1.create_context(integrator1) context2 = state2.create_context(integrator2) assert state1.is_context_compatible(context2) is is_compatible @@ -612,13 +611,6 @@ def check_compatibility(state1, state2, is_compatible): barostated_alanine2.pressure = barostated_alanine.pressure + 0.2*unit.bars check_compatibility(barostated_alanine, barostated_alanine2, True) - # If we change system/ensemble, cached values are updated correctly. - toluene_implicit.system = self.toluene_vacuum - check_compatibility(toluene_vacuum, toluene_implicit, True) - - barostated_alanine2.pressure = None # Switch to NVT. - check_compatibility(barostated_alanine, barostated_alanine2, False) - def test_method_apply_to_context(self): """ThermodynamicState.apply_to_context() method.""" friction = 5.0/unit.picosecond @@ -996,8 +988,9 @@ def test_dynamic_inheritance(self): new_temperature = self.std_temperature + 1.0*unit.kelvin compound_state.pressure = self.std_pressure compound_state.temperature = new_temperature - assert compound_state._barostat.getDefaultPressure() == self.std_pressure - assert compound_state._thermostat.getDefaultTemperature() == new_temperature + barostat = compound_state.barostat + assert barostat.getDefaultPressure() == self.std_pressure + assert get_barostat_temperature(barostat) == new_temperature def test_constructor_set_state(self): """IComposableState.set_state is called on construction.""" @@ -1052,21 +1045,21 @@ def test_method_standardize_system(self): thermodynamic_state.pressure = self.std_pressure + 1.0*unit.bar compound_state = CompoundThermodynamicState(thermodynamic_state, [self.dummy_state]) - system = thermodynamic_state.system + # Standardizing the system fixes both ThermodynamicState and DummyState parameters. + system = compound_state.system barostat = ThermodynamicState._find_barostat(system) assert barostat.getDefaultPressure() != self.std_pressure assert self.get_dummy_parameter(system) == self.dummy_parameter compound_state._standardize_system(system) + barostat = ThermodynamicState._find_barostat(system) assert barostat.getDefaultPressure() == self.std_pressure assert self.get_dummy_parameter(system) == self.DummyState.standard_dummy_parameter - # We still haven't computed the ThermodynamicState system hash - # (pre-condition). Check that the standard system hash is correct. - assert thermodynamic_state._cached_standard_system_hash is None + # Check that the standard system hash is correct. standard_hash = openmm.XmlSerializer.serialize(system).__hash__() assert standard_hash == compound_state._standard_system_hash - # Check that is_state_compatible work. + # Check that is_state_compatible works. undummied_alanine = testsystems.AlanineDipeptideExplicit().system incompatible_state = ThermodynamicState(undummied_alanine, self.std_temperature) assert not compound_state.is_state_compatible(incompatible_state) @@ -1100,9 +1093,15 @@ def test_method_apply_to_context(self): # TEST SERIALIZATION # ============================================================================= +def are_pickle_equal(state1, state2): + """Check if they two ThermodynamicStates are identical.""" + # Pickle internally uses __getstate__ so we are effectively + # comparing the serialization of the two objects. + return pickle.dumps(state1) == pickle.dumps(state2) + + def test_states_serialization(): """Test serialization compatibility with utils.serialize.""" - test_system = testsystems.AlanineDipeptideImplicit() thermodynamic_state = ThermodynamicState(test_system.system, temperature=300*unit.kelvin) sampler_state = SamplerState(positions=test_system.positions) @@ -1110,7 +1109,39 @@ def test_states_serialization(): test_cases = [thermodynamic_state, sampler_state] for test_state in test_cases: serialization = utils.serialize(test_state) + + # First test serialization with cache. Copy + # serialization so that we can use it again. + deserialized_state = utils.deserialize(copy.deepcopy(serialization)) + assert are_pickle_equal(test_state, deserialized_state) + + # Now test without cache. + ThermodynamicState._standard_system_cache = {} deserialized_state = utils.deserialize(serialization) - original_pickle = pickle.dumps(test_state) - deserialized_pickle = pickle.dumps(deserialized_state) - assert original_pickle == deserialized_pickle + assert are_pickle_equal(test_state, deserialized_state) + + +def test_uncompressed_thermodynamic_state_serialization(): + """Test for backwards compatibility. + + Until openmmtools 0.11.0, the ThermodynamicStates serialized + system was not compressed. + """ + system = testsystems.AlanineDipeptideImplicit().system + state = ThermodynamicState(system, temperature=300 * unit.kelvin) + compressed_serialization = utils.serialize(state) + + # Create uncompressed ThermodynamicState serialization. + state._standardize_system(system) + uncompressed_serialization = copy.deepcopy(compressed_serialization) + uncompressed_serialization['standard_system'] = openmm.XmlSerializer.serialize(system) + + # First test serialization with cache. Copy + # serialization so that we can use it again. + deserialized_state = utils.deserialize(copy.deepcopy(uncompressed_serialization)) + assert are_pickle_equal(state, deserialized_state) + + # Now test without cache. + ThermodynamicState._standard_system_cache = {} + deserialized_state = utils.deserialize(uncompressed_serialization) + assert are_pickle_equal(state, deserialized_state) diff --git a/openmmtools/tests/test_testsystems.py b/openmmtools/tests/test_testsystems.py index 198e38f90..b49ce0789 100644 --- a/openmmtools/tests/test_testsystems.py +++ b/openmmtools/tests/test_testsystems.py @@ -139,7 +139,7 @@ def check_potential_energy(system, positions): # Clean up del context, integrator -def test_energy_all_testsystems(skip_slow_tests=False): +def test_energy_all_testsystems(skip_slow_tests=True): """Testing computation of potential energy for all systems. """ testsystem_classes = get_all_subclasses(testsystems.TestSystem) diff --git a/openmmtools/testsystems.py b/openmmtools/testsystems.py index 7036288ec..b473f3159 100644 --- a/openmmtools/testsystems.py +++ b/openmmtools/testsystems.py @@ -23,19 +23,16 @@ @author John D. Chodera @author Randall J. Radmer -All code in this repository is released under the GNU General Public License. +All code in this repository is released under the MIT License. This program is free software: you can redistribute it and/or modify it under -the terms of the GNU General Public License as published by the Free Software -Foundation, either version 3 of the License, or (at your option) any later -version. +the terms of the MIT License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A -PARTICULAR PURPOSE. See the GNU General Public License for more details. +PARTICULAR PURPOSE. See the MIT License for more details. -You should have received a copy of the GNU General Public License along with -this program. If not, see . +You should have received a copy of the MIT License along with this program. TODO @@ -63,6 +60,10 @@ pi = np.pi +DEFAULT_EWALD_ERROR_TOLERANCE = 1.0e-5 # default Ewald error tolerance +DEFAULT_CUTOFF_DISTANCE = 10.0 * unit.angstroms # default cutoff distance +DEFAULT_SWITCH_WIDTH = 1.5 * unit.angstroms # default switch width + #============================================================================================= # SUBROUTINES #============================================================================================= @@ -103,7 +104,7 @@ def handle_kwargs(func, defaults, input_kwargs): # Add defaults kwargs = { k : v for (k,v) in defaults.items() } # Override those that appear in args - kwargs = { k : v for (k,v) in input_kwargs.items() if k in args } + kwargs.update({ k : v for (k,v) in input_kwargs.items() if k in args }) return kwargs @@ -631,6 +632,12 @@ class HarmonicOscillator(TestSystem): harmonic restraining potential mass : simtk.unit.Quantity, optional, default=39.948 * unit.amu particle mass + U0 : simtk.unit.Quantity, optional, default=0.0 * unit.kilocalories_per_mole + Potential offset for harmonic oscillator + + The functional form is given by + + U(x) = (K/2) * ( (x-x0)^2 + y^2 + z^2 ) + U0 Attributes ---------- @@ -645,11 +652,13 @@ class HarmonicOscillator(TestSystem): Spring constant of harmonic oscillator testsystems_HarmonicOscillator_x0 Reference x position for harmonic oscillator + testsystems_HarmonicOscillator_U0 + Reference potential additive constant for harmonic oscillator Notes ----- - The natural period of a harmonic oscillator is T = sqrt(m/K), so you will want to use an + The natural period of a harmonic oscillator is T = 2*pi*sqrt(m/K), so you will want to use an integration timestep smaller than ~ T/10. The standard deviation in position in each dimension is sigma = (kT / K)^(1/2) @@ -683,9 +692,13 @@ class HarmonicOscillator(TestSystem): >>> potential_mean = ho.get_potential_expectation(thermodynamic_state) >>> potential_stddev = ho.get_potential_standard_deviation(thermodynamic_state) + TODO: + * Add getters and setters for K, x0, U0 that access current global parameter in system + * Add method to compute free energy of the harmonic oscillator(s) + """ - def __init__(self, K=100.0 * unit.kilocalories_per_mole / unit.angstroms**2, mass=39.948 * unit.amu, **kwargs): + def __init__(self, K=100.0*unit.kilocalories_per_mole / unit.angstroms**2, mass=39.948*unit.amu, U0=0.0*unit.kilojoules_per_mole, **kwargs): TestSystem.__init__(self, **kwargs) @@ -703,12 +716,14 @@ def __init__(self, K=100.0 * unit.kilocalories_per_mole / unit.angstroms**2, mas system.setDefaultPeriodicBoxVectors([edge,0,0], [0,edge,0], [0,0,edge]) # Add a restrining potential centered at the origin. - energy_expression = '(K/2.0) * ((x-x0)^2 + y^2 + z^2);' + energy_expression = '(K/2.0) * ((x-x0)^2 + y^2 + z^2) + U0;' energy_expression += 'K = testsystems_HarmonicOscillator_K;' energy_expression += 'x0 = testsystems_HarmonicOscillator_x0;' + energy_expression += 'U0 = testsystems_HarmonicOscillator_U0;' force = openmm.CustomExternalForce(energy_expression) - force.addGlobalParameter('testsystems_HarmonicOscillator_K', K) + force.addGlobalParameter('testsystems_HarmonicOscillator_K', K.value_in_unit_system(unit.md_unit_system)) force.addGlobalParameter('testsystems_HarmonicOscillator_x0', 0.0) + force.addGlobalParameter('testsystems_HarmonicOscillator_U0', U0.value_in_unit_system(unit.md_unit_system)) force.addParticle(0, []) system.addForce(force) @@ -720,7 +735,7 @@ def __init__(self, K=100.0 * unit.kilocalories_per_mole / unit.angstroms**2, mas topology.addAtom('Ar', element, residue) self.topology = topology - self.K, self.mass = K, mass + self.K, self.mass, self.U0 = K, mass, U0 self.system, self.positions = system, positions # Number of degrees of freedom. @@ -1750,7 +1765,7 @@ class LennardJonesFluid(TestSystem): Also, if not None, use PME for electrostatics. Obviously this is no longer a traditional LJ system, but this option could be useful for testing the effect of charges in small systems. - ewaldErrorTolerance : float, optional, default=5E-4 + ewaldErrorTolerance : float, optional, default=DEFAULT_EWALD_ERROR_TOLERANCE The Ewald or PME tolerance. Used only if charge is not None. Examples @@ -2455,7 +2470,10 @@ class WaterBox(TestSystem): """ - def __init__(self, box_edge=25.0*unit.angstroms, cutoff=9*unit.angstroms, model='tip3p', switch_width=1.5*unit.angstroms, constrained=True, dispersion_correction=True, nonbondedMethod=app.PME, ewaldErrorTolerance=5E-4, **kwargs): + def __init__(self, box_edge=25.0*unit.angstroms, cutoff=DEFAULT_CUTOFF_DISTANCE, model='tip3p', + switch_width=DEFAULT_SWITCH_WIDTH, constrained=True, dispersion_correction=True, + nonbondedMethod=app.PME, ewaldErrorTolerance=DEFAULT_EWALD_ERROR_TOLERANCE, + positive_ion='Na+', negative_ion='Cl-', ionic_strength=0*unit.molar, **kwargs): """ Create a water box test system. @@ -2464,11 +2482,11 @@ def __init__(self, box_edge=25.0*unit.angstroms, cutoff=9*unit.angstroms, model= box_edge : simtk.unit.Quantity with units compatible with nanometers, optional, default = 2.5 nm Edge length for cubic box [should be greater than 2*cutoff] - cutoff : simtk.unit.Quantity with units compatible with nanometers, optional, default = 0.9 nm + cutoff : simtk.unit.Quantity with units compatible with nanometers, optional, default = DEFAULT_CUTOFF_DISTANCE Nonbonded cutoff model : str, optional, default = 'tip3p' The name of the water model to use ['tip3p', 'tip4p', 'tip4pew', 'tip5p', 'spce'] - switch_width : simtk.unit.Quantity with units compatible with nanometers, optional, default = 0.5 A + switch_width : simtk.unit.Quantity with units compatible with nanometers, optional, default = DEFAULT_SWITCH_WIDTH Sets the width of the switch function for Lennard-Jones. constrained : bool, optional, default=True Sets whether water geometry should be constrained (rigid water implemented via SETTLE) or flexible. @@ -2476,8 +2494,15 @@ def __init__(self, box_edge=25.0*unit.angstroms, cutoff=9*unit.angstroms, model= Sets whether the long-range dispersion correction should be used. nonbondedMethod : simtk.openmm.app nonbonded method, optional, default=app.PME Sets the nonbonded method to use for the water box (one of app.CutoffPeriodic, app.Ewald, app.PME). - ewaldErrorTolerance : float, optional, default=5E-4 + ewaldErrorTolerance : float, optional, default=DEFAULT_EWALD_ERROR_TOLERANCE The Ewald or PME tolerance. Used only if nonbondedMethod is Ewald or PME. + positive_ion : str, optional + The positive ion to add (default is Na+). + negative_ion : str, optional + The negative ion to add (default is Cl-). + ionic_strength : simtk.unit.Quantity, optional + The total concentration of ions (both positive and negative) + to add (default is 0.0*molar). Examples -------- @@ -2523,8 +2548,11 @@ def __init__(self, box_edge=25.0*unit.angstroms, cutoff=9*unit.angstroms, model= if model not in supported_models: raise Exception("Specified water model '%s' is not in list of supported models: %s" % (model, str(supported_models))) - # Load forcefield for solvent model. - ff = app.ForceField(model + '.xml') + # Load forcefield for solvent model and ions. + force_fields = [model + '.xml'] + if ionic_strength != 0.0*unit.molar: + force_fields.append('amber99sb.xml') # For the ions. + ff = app.ForceField(*force_fields) # Create empty topology and coordinates. top = app.Topology() @@ -2535,7 +2563,8 @@ def __init__(self, box_edge=25.0*unit.angstroms, cutoff=9*unit.angstroms, model= # Add solvent to specified box dimensions. boxSize = unit.Quantity(numpy.ones([3]) * box_edge / box_edge.unit, box_edge.unit) - m.addSolvent(ff, boxSize=boxSize, model=model) + m.addSolvent(ff, boxSize=boxSize, model=model, positiveIon=positive_ion, + negativeIon=negative_ion, ionicStrength=ionic_strength) # Get new topology and coordinates. newtop = m.getTopology() @@ -2635,7 +2664,7 @@ def __init__(self, *args, **kwargs): >>> [system, positions] = [waterbox.system, waterbox.positions] """ - super(FlexiblePMEWaterBox, self).__init__(constrained=False, nonbonedMethod=app.PME, ewaldErrorTolerance=1.0e-7, *args, **kwargs) + super(FlexiblePMEWaterBox, self).__init__(constrained=False, nonbonedMethod=app.PME, *args, **kwargs) class PMEWaterBox(WaterBox): @@ -2659,7 +2688,7 @@ def __init__(self, *args, **kwargs): >>> [system, positions] = [waterbox.system, waterbox.positions] """ - super(PMEWaterBox, self).__init__(nonbonedMethod=app.PME, ewaldErrorTolerance=1.0e-7, *args, **kwargs) + super(PMEWaterBox, self).__init__(nonbonedMethod=app.PME, *args, **kwargs) class GiantFlexibleWaterBox(WaterBox): @@ -2926,9 +2955,9 @@ def __init__(self, *args, **kwargs): super(AlchemicalWaterBox, self).__init__(*args, **kwargs) # Alchemically modify the system - from openmmtools.alchemy import AlchemicalRegion, AlchemicalFactory + from openmmtools.alchemy import AlchemicalRegion, AbsoluteAlchemicalFactory region = AlchemicalRegion(alchemical_atoms=range(3)) - factory = AlchemicalFactory() + factory = AbsoluteAlchemicalFactory() alchemical_system = factory.create_alchemical_system(self.system, region) self.system = alchemical_system @@ -2976,6 +3005,34 @@ def __init__(self, constraints=app.HBonds, hydrogenMass=None, **kwargs): self.system, self.positions = system, positions +class AlchemicalAlanineDipeptide(AlanineDipeptideVacuum): + """AlanineDipeptideVacuum test system where all atoms can be alchemically discharged""" + + def __init__(self, *args, **kwargs): + """Create a test system where all atoms can be alchemical discharged. + + Context parameters + ------------------ + lambda_electrostatics + Coulomb interactions are scaled by `lambda` + + Examples + -------- + + >>> alanine_dipeptide = AlchemicalAlanineDipeptide() + >>> [system, positions] = [alanine_dipeptide.system, alanine_dipeptide.positions] + + """ + super(AlchemicalAlanineDipeptide, self).__init__(*args, **kwargs) + + # Alchemically modify the system + from openmmtools.alchemy import AlchemicalRegion, AbsoluteAlchemicalFactory + region = AlchemicalRegion(alchemical_atoms=range(22)) + factory = AbsoluteAlchemicalFactory() + alchemical_system = factory.create_alchemical_system(self.system, region) + self.system = alchemical_system + + return #============================================================================================= # Alanine dipeptide in implicit solvent. #============================================================================================= @@ -3039,10 +3096,12 @@ class AlanineDipeptideExplicit(TestSystem): hydrogenMass : unit, optional, default=None If set, will pass along a modified hydrogen mass for OpenMM to use mass repartitioning. - switch_width : simtk.unit.Quantity with units compatible with angstroms, optional, default=None + cutoff : simtk.unit.Quantity with units compatible with angstroms, optional, default = DEFAULT_CUTOFF_DISTANCE + Cutoff distance + switch_width : simtk.unit.Quantity with units compatible with angstroms, optional, default = DEFAULT_SWITCH_WIDTH switching function is turned on at cutoff - switch_width If None, no switch will be applied (e.g. hard cutoff). - ewaldErrorTolerance : float, optional, default=5E-4 + ewaldErrorTolerance : float, optional, default=DEFAULT_EWALD_ERROR_TOLERANCE The Ewald or PME tolerance. Examples @@ -3052,7 +3111,7 @@ class AlanineDipeptideExplicit(TestSystem): >>> (system, positions) = alanine.system, alanine.positions """ - def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=9.0 * unit.angstroms, use_dispersion_correction=True, nonbondedMethod=app.PME, hydrogenMass=None, switch_width=None, ewaldErrorTolerance=5E-4, **kwargs): + def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=DEFAULT_CUTOFF_DISTANCE, use_dispersion_correction=True, nonbondedMethod=app.PME, hydrogenMass=None, switch_width=DEFAULT_SWITCH_WIDTH, ewaldErrorTolerance=DEFAULT_EWALD_ERROR_TOLERANCE, **kwargs): TestSystem.__init__(self, **kwargs) @@ -3328,7 +3387,7 @@ class HostGuestExplicit(TestSystem): ---------- constraints : optional, default=simtk.openmm.app.HBonds rigid_water : bool, optional, default=True - nonbondedCutoff : Quantity, optional, default=9.0 * unit.angstroms + nonbondedCutoff : Quantity, optional, default=DEFAULT_CUTOFF_DISTANCE use_dispersion_correction : bool, optional, default=True If True, the long-range disperson correction will be used. nonbondedMethod : simtk.openmm.app nonbonded method, optional, default=app.PME @@ -3336,10 +3395,10 @@ class HostGuestExplicit(TestSystem): hydrogenMass : unit, optional, default=None If set, will pass along a modified hydrogen mass for OpenMM to use mass repartitioning. - switch_width : simtk.unit.Quantity with units compatible with angstroms, optional, default=None + switch_width : simtk.unit.Quantity with units compatible with angstroms, optional, default=DEFAULT_SWITCH_WIDTH switching function is turned on at cutoff - switch_width If None, no switch will be applied (e.g. hard cutoff). - ewaldErrorTolerance : float, optional, default=5E-4 + ewaldErrorTolerance : float, optional, default=DEFAULT_EWALD_ERROR_TOLERANCE The Ewald or PME tolerance. Examples @@ -3349,7 +3408,7 @@ class HostGuestExplicit(TestSystem): >>> (system, positions) = testsystem.system, testsystem.positions """ - def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=9.0*unit.angstroms, use_dispersion_correction=True, nonbondedMethod=app.PME, hydrogenMass=None, switch_width=1.5*unit.angstroms, ewaldErrorTolerance=1.0e-6, **kwargs): + def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=DEFAULT_CUTOFF_DISTANCE, use_dispersion_correction=True, nonbondedMethod=app.PME, hydrogenMass=None, switch_width=DEFAULT_SWITCH_WIDTH, ewaldErrorTolerance=DEFAULT_EWALD_ERROR_TOLERANCE, **kwargs): TestSystem.__init__(self, **kwargs) @@ -3383,7 +3442,7 @@ def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=9.0 self.system, self.positions = system, positions #============================================================================================= -# Alanine dipeptide in explicit solvent +# DHFR in explicit solvent #============================================================================================= class DHFRExplicit(TestSystem): @@ -3394,7 +3453,7 @@ class DHFRExplicit(TestSystem): ---------- constraints : optional, default=simtk.openmm.app.HBonds rigid_water : bool, optional, default=True - nonbondedCutoff : Quantity, optional, default=8.0 * unit.angstroms + nonbondedCutoff : Quantity, optional, default=DEFAULT_CUTOFF_DISTANCE use_dispersion_correction : bool, optional, default=True If True, the long-range disperson correction will be used. nonbondedMethod : simtk.openmm.app nonbonded method, optional, default=app.PME @@ -3402,10 +3461,10 @@ class DHFRExplicit(TestSystem): hydrogenMass : unit, optional, default=None If set, will pass along a modified hydrogen mass for OpenMM to use mass repartitioning. - switch_width : simtk.unit.Quantity with units compatible with angstroms, optional, default=None + switch_width : simtk.unit.Quantity with units compatible with angstroms, optional, default=DEFAULT_SWITCH_WIDTH switching function is turned on at cutoff - switch_width If None, no switch will be applied (e.g. hard cutoff). - ewaldErrorTolerance : float, optional, default=5E-4 + ewaldErrorTolerance : float, optional, default=DEFAULT_EWALD_ERROR_TOLERANCE The Ewald or PME tolerance. Notes @@ -3415,7 +3474,7 @@ class DHFRExplicit(TestSystem): hardware. For modern GPUs, 0.95 nm may be a good place to start. """ - def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=8.0 * unit.angstroms, use_dispersion_correction=True, nonbondedMethod=app.PME, hydrogenMass=None, switch_width=None, ewaldErrorTolerance=5E-4, **kwargs): + def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=DEFAULT_CUTOFF_DISTANCE, use_dispersion_correction=True, nonbondedMethod=app.PME, hydrogenMass=None, switch_width=DEFAULT_SWITCH_WIDTH, ewaldErrorTolerance=DEFAULT_EWALD_ERROR_TOLERANCE, **kwargs): TestSystem.__init__(self, **kwargs) @@ -3444,7 +3503,6 @@ def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=8.0 forces['NonbondedForce'].setUseSwitchingFunction(True) forces['NonbondedForce'].setSwitchingDistance(nonbondedCutoff - switch_width) - positions = self.prmtop.positions # Set box vectors. @@ -3453,6 +3511,74 @@ def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=8.0 self.system, self.positions = system, positions +# ============================================================================================= +# Drew-Dickerson B-DNA dodecamer in explicit solvent +# ============================================================================================= + +class DNADodecamerExplicit(TestSystem): + """ + Drew-Dickerson B-DNA dodecamer (CGCGAATTCGCG) in explicit solvent. Structure taken from the RCSB PDB accession code + 4C64 (1.3 Angstrom resolution). Solvated using the TIP3P water model in a cuboidal box with at least a 10 Angstrom + clearance between the edge of the box and the DNA. The DNA is parametrized with the AMBER OL15 DNA forcefield. The + system has a total charge of -22 as no neutralizing counterions have been included. + + Parameters + ---------- + constraints : optional, default=simtk.openmm.app.HBonds + rigid_water : bool, optional, default=True + nonbondedCutoff : Quantity, optional, default=DEFAULT_CUTOFF_DISTANCE + use_dispersion_correction : bool, optional, default=True + If True, the long-range disperson correction will be used. + nonbondedMethod : simtk.openmm.app nonbonded method, optional, default=app.PME + Sets the nonbonded method to use for the water box (one of app.CutoffPeriodic, app.Ewald, app.PME). + hydrogenMass : unit, optional, default=None + If set, will pass along a modified hydrogen mass for OpenMM to + use mass repartitioning. + switch_width : simtk.unit.Quantity with units compatible with angstroms, optional, default=DEFAULT_SWITCH_WIDTH + switching function is turned on at cutoff - switch_width + If None, no switch will be applied (e.g. hard cutoff). + ewaldErrorTolerance : float, optional, default=DEFAULT_EWALD_ERROR_TOLERANCE + The Ewald or PME tolerance. + + Reference + --------- + Structure taken from Chem.Commun.(Camb.), 50, page 1794, 2014. + """ + + def __init__(self, constraints=app.HBonds, rigid_water=True, nonbondedCutoff=DEFAULT_CUTOFF_DISTANCE, + use_dispersion_correction=True, nonbondedMethod=app.PME, hydrogenMass=None, + switch_width=DEFAULT_SWITCH_WIDTH, ewaldErrorTolerance=DEFAULT_EWALD_ERROR_TOLERANCE, **kwargs): + + TestSystem.__init__(self, **kwargs) + + # Load the topology and positions + prmtop_filename = get_data_filename("data/dna_dodecamer_explicit/prmtop") + pdbfile_name = get_data_filename('data/dna_dodecamer_explicit/minimized_dna_dodecamer.pdb') + pdbfile = app.PDBFile(pdbfile_name) + + # Initialize system. + self.prmtop = app.AmberPrmtopFile(prmtop_filename) + system = self.prmtop.createSystem(constraints=constraints, nonbondedMethod=nonbondedMethod, + rigidWater=rigid_water, nonbondedCutoff=nonbondedCutoff, + hydrogenMass=hydrogenMass) + + # Extract topology + self.topology = self.prmtop.topology + + # Set dispersion correction use. + forces = {system.getForce(index).__class__.__name__: system.getForce(index) for index in + range(system.getNumForces())} + forces['NonbondedForce'].setUseDispersionCorrection(use_dispersion_correction) + forces['NonbondedForce'].setEwaldErrorTolerance(ewaldErrorTolerance) + + if switch_width is not None: + forces['NonbondedForce'].setUseSwitchingFunction(True) + forces['NonbondedForce'].setSwitchingDistance(nonbondedCutoff - switch_width) + + positions = pdbfile.getPositions() + + self.system, self.positions = system, positions + #============================================================================================= # T4 lysozyme L99A mutant with p-xylene ligand. @@ -3553,7 +3679,7 @@ class SrcExplicit(TestSystem): """ - def __init__(self, nonbondedMethod=app.PME, **kwargs): + def __init__(self, nonbondedMethod=app.PME, nonbondedCutoff=DEFAULT_CUTOFF_DISTANCE, switch_width=DEFAULT_SWITCH_WIDTH, ewaldErrorTolerance=DEFAULT_EWALD_ERROR_TOLERANCE, use_dispersion_correction=True, **kwargs): TestSystem.__init__(self, **kwargs) @@ -3563,7 +3689,16 @@ def __init__(self, nonbondedMethod=app.PME, **kwargs): # Construct system. forcefields_to_use = ['amber99sbildn.xml', 'tip3p.xml'] # list of forcefields to use in parameterization forcefield = app.ForceField(*forcefields_to_use) - system = forcefield.createSystem(pdbfile.topology, nonbondedMethod=nonbondedMethod, constraints=app.HBonds) + system = forcefield.createSystem(pdbfile.topology, nonbondedMethod=nonbondedMethod, constraints=app.HBonds, + ewaldErrorTolerance=ewaldErrorTolerance, nonbondedCutoff=nonbondedCutoff) + + # Set dispersion correction use. + forces = {system.getForce(index).__class__.__name__: system.getForce(index) for index in range(system.getNumForces())} + forces['NonbondedForce'].setUseDispersionCorrection(use_dispersion_correction) + + if switch_width is not None: + forces['NonbondedForce'].setUseSwitchingFunction(True) + forces['NonbondedForce'].setSwitchingDistance(nonbondedCutoff - switch_width) # Get positions. positions = pdbfile.getPositions() diff --git a/openmmtools/utils.py b/openmmtools/utils.py index 7afddb905..f57709ab8 100644 --- a/openmmtools/utils.py +++ b/openmmtools/utils.py @@ -460,7 +460,7 @@ def get_fastest_platform(): _SERIALIZED_MANGLED_PREFIX = '_serialized__' -def serialize(instance): +def serialize(instance, **kwargs): """Serialize an object. The object must expose a __getstate__ method that returns a @@ -473,6 +473,12 @@ def serialize(instance): instance : object An instance of a new style class. + kwargs : Keyword arguments which are passed onto the __getstate__ function. + If you implement your own class with a __getstate__ method, have it accept **kwargs and then manipulate + them inside the __getstate__ method itself. + These are primarily optimization settings and will not normally be publicly documented because they can + fundamentally change how the "state" of an object is returned. + Returns ------- serialization : dict @@ -484,7 +490,7 @@ def serialize(instance): module_name = instance.__module__ class_name = instance.__class__.__name__ try: - serialization = instance.__getstate__() + serialization = instance.__getstate__(**kwargs) except AttributeError: raise ValueError('Cannot serialize class {} without a __getstate__ method'.format(class_name)) serialization[_SERIALIZED_MANGLED_PREFIX + 'module_name'] = module_name @@ -520,7 +526,7 @@ def deserialize(serialization): module_name, class_name = names # unpack module = importlib.import_module(module_name) cls = getattr(module, class_name) - instance = object.__new__(cls) + instance = cls.__new__(cls) try: instance.__setstate__(serialization) except AttributeError: diff --git a/readthedocs.yml b/readthedocs.yml new file mode 100644 index 000000000..eeb6e7507 --- /dev/null +++ b/readthedocs.yml @@ -0,0 +1,6 @@ +conda: + file: docs/environment.yml + +python: + version: 3.5 + setup_py_install: true diff --git a/setup.py b/setup.py index d9b6cba1a..97f0dabf4 100644 --- a/setup.py +++ b/setup.py @@ -14,7 +14,7 @@ DOCLINES = __doc__.split("\n") ######################## -VERSION = "0.9.4" +VERSION = "0.13.0" ISRELEASED = False __version__ = VERSION ######################## @@ -22,7 +22,7 @@ Development Status :: 3 - Alpha Intended Audience :: Science/Research Intended Audience :: Developers -License :: OSI Approved :: Lesser GNU Public License (LGPL) +License :: OSI Approved :: MIT License Programming Language :: Python Programming Language :: Python :: 3 Topic :: Scientific/Engineering :: Bio-Informatics @@ -164,18 +164,21 @@ def check_dependencies(): description=DOCLINES[0], long_description="\n".join(DOCLINES[2:]), version=__version__, - license='LGPL', + license='MIT', url='https://github.com/choderalab/openmmtools', platforms=['Linux', 'Mac OS-X', 'Unix', 'Windows'], classifiers=CLASSIFIERS.splitlines(), packages=['openmmtools', 'openmmtools.tests', 'openmmtools.scripts', 'openmmtools.storage'], package_dir={'openmmtools': 'openmmtools'}, package_data={'openmmtools': find_package_data('openmmtools/data', 'openmmtools')}, - install_requires=['numpy', 'scipy', 'openmm', 'parmed', 'netCDF4', 'pyyaml'], + install_requires=['numpy', 'scipy', 'openmm', 'parmed', 'mdtraj', 'netCDF4', 'pyyaml'], tests_requires=['nose', 'pymbar', 'netCDF4', 'pyyaml'], zip_safe=False, scripts=[], ext_modules=extensions, - entry_points={'console_scripts': ['test-openmm-platforms = openmmtools.scripts.test_openmm_platforms:main']}, + entry_points={'console_scripts': [ + 'test-openmm-platforms = openmmtools.scripts.test_openmm_platforms:main', + 'benchmark-alchemy = openmmtools.tests.test_alchemy:benchmark_alchemy_from_pdb', + ]}, ) check_dependencies()