From 82f8170c96617dbc01822cbd350f56fa4bba7690 Mon Sep 17 00:00:00 2001 From: Stefan Doerr Date: Thu, 14 Dec 2023 11:17:37 +0200 Subject: [PATCH] added binpos reader --- MANIFEST.in | 2 + moleculekit/fileformats/binpos/.gitignore | 1 + moleculekit/fileformats/binpos/binpos.pyx | 400 +++ moleculekit/fileformats/binpos/binposlib.pxd | 18 + .../fileformats/binpos/include/binposplugin.h | 15 + .../fileformats/binpos/include/largefiles.h | 1 + .../binpos/include/molfile_plugin.h | 1 + .../fileformats/binpos/src/binposplugin.c | 262 ++ moleculekit/molecule.py | 8 +- moleculekit/readers.py | 42 +- .../binpos/alanine-dipeptide-explicit.binpos | Bin 0 -> 27236 bytes .../binpos/alanine-dipeptide-explicit.pdb | 2287 +++++++++++++++++ setup.py | 15 + 13 files changed, 3031 insertions(+), 21 deletions(-) create mode 100644 moleculekit/fileformats/binpos/.gitignore create mode 100644 moleculekit/fileformats/binpos/binpos.pyx create mode 100644 moleculekit/fileformats/binpos/binposlib.pxd create mode 100644 moleculekit/fileformats/binpos/include/binposplugin.h create mode 120000 moleculekit/fileformats/binpos/include/largefiles.h create mode 120000 moleculekit/fileformats/binpos/include/molfile_plugin.h create mode 100644 moleculekit/fileformats/binpos/src/binposplugin.c create mode 100644 moleculekit/test-data/molecule-readers/binpos/alanine-dipeptide-explicit.binpos create mode 100644 moleculekit/test-data/molecule-readers/binpos/alanine-dipeptide-explicit.pdb diff --git a/MANIFEST.in b/MANIFEST.in index 441d6c0..e646b3c 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -11,6 +11,8 @@ recursive-include moleculekit/fileformats/xtc/include *.h recursive-include moleculekit/fileformats/xtc/src *.cpp *.c recursive-include moleculekit/fileformats/dcd/include *.h recursive-include moleculekit/fileformats/dcd/src *.c +recursive-include moleculekit/fileformats/binpos/include *.h +recursive-include moleculekit/fileformats/binpos/src *.c prune moleculekit/test-data prune moleculekit/tests diff --git a/moleculekit/fileformats/binpos/.gitignore b/moleculekit/fileformats/binpos/.gitignore new file mode 100644 index 0000000..1133891 --- /dev/null +++ b/moleculekit/fileformats/binpos/.gitignore @@ -0,0 +1 @@ +binpos.c diff --git a/moleculekit/fileformats/binpos/binpos.pyx b/moleculekit/fileformats/binpos/binpos.pyx new file mode 100644 index 0000000..76f696d --- /dev/null +++ b/moleculekit/fileformats/binpos/binpos.pyx @@ -0,0 +1,400 @@ +# cython: c_string_type=str, c_string_encoding=ascii +############################################################################## +# MDTraj: A Python Library for Loading, Saving, and Manipulating +# Molecular Dynamics Trajectories. +# Copyright 2012-2013 Stanford University and the Authors +# +# Authors: Robert McGibbon +# Contributors: +# +# MDTraj is free software: you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as +# published by the Free Software Foundation, either version 2.1 +# of the License, or (at your option) any later version. +# +# This library 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 Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with MDTraj. If not, see . +############################################################################## + + +############################################################################### +# Imports +############################################################################### + +import cython +import warnings +cimport cython +from libc.stdio cimport SEEK_SET, SEEK_CUR, SEEK_END +import os +import numpy as np +cimport numpy as np +np.import_array() +from libc.stdlib cimport malloc, free +from binposlib cimport molfile_timestep_t +from binposlib cimport seek_timestep, tell_timestep; +from binposlib cimport open_binpos_read, close_file_read, read_next_timestep +from binposlib cimport open_binpos_write, close_file_write, write_timestep +from moleculekit.fileformats.utils import ensure_type, cast_indices + +############################################################################### +# Globals +############################################################################### + +__all__ = ['BINPOSTrajectoryFile', 'load_binpos'] +# codes that indicate status on return from library +cdef int _BINPOS_SUCESS = 0 # regular exit code +cdef int _BINPOS_EOF = -1 # end of file (or error) + +############################################################################### +# Classes +############################################################################### + +def load_binpos(filename, stride=None, atom_indices=None, frame=None): + """load_binpos(filename, top=None, stride=None, atom_indices=None, frame=None) + + Load an AMBER .binpos file from disk. + + The .binpos format is a cross-platform binary trajectory format produced by + AMBER software. It stores only the atomic coordinates, and does *not* store + any unit cell informations. Its use is discouraged. + + Parameters + ---------- + filename : path-like + Path of AMBER binpos file. + stride : int, default=None + Only read every stride-th frame + atom_indices : array_like, optional + If not none, then read only a subset of the atoms coordinates from the + file. This may be slightly slower than the standard read because it + requires an extra copy, but will save memory. + frame : int, optional + Use this option to load only a single frame from a trajectory on disk. + If frame is None, the default, the entire trajectory will be loaded. + If supplied, ``stride`` will be ignored. + """ + if not isinstance(filename, (str, os.PathLike)): + raise TypeError('filename must be of type path-like for load_binpos. ' + 'you supplied %s' % type(filename)) + + atom_indices = cast_indices(atom_indices) + + with BINPOSTrajectoryFile(str(filename)) as f: + if frame is not None: + f.seek(frame) + n_frames = 1 + else: + n_frames = None + + return f.read(n_frames=n_frames, stride=stride, atom_indices=atom_indices) + + +cdef class BINPOSTrajectoryFile: + """BINPOSTrajectoryFile(filename, mode='r', force_overwrite=True, **kwargs) + + Interface for reading and writing to an AMBER BINPOS file. + This is a file-like object, that both reading or writing depending + on the `mode` flag. It implements the context manager protocol, + so you can also use it with the python 'with' statement. + + The conventional units in the BINPOS file are angstroms. The format only + supports storing the cartesian coordinates. + + Parameters + ---------- + filename : str + The filename to open. A path to a file on disk. + mode : {'r', 'w'} + The mode in which to open the file, either 'r' for read or 'w' for write. + force_overwrite : bool + If opened in write mode, and a file by the name of `filename` already + exists on disk, should we overwrite it? + + Other Parameters + ---------------- + min_chunk_size : int, default=100 + BINPOS, In read mode, we need to allocate a buffer in which to store the data + without knowing how many frames are in the file. This parameter is the + minimum size of the buffer to allocate. + chunk_size_multiplier : int, default=1.5 + In read mode, we need to allocate a buffer in which to store the data + without knowing how many frames are in the file. We can *guess* this + information based on the size of the file on disk, but it's not perfect. + This parameter inflates the guess by a multiplicative factor. + + Examples + -------- + >>> # copy data from one file to another + >>> with BINPOSTrajectoryFile('traj.binpos') as f: + >>> xyz = f.read() + >>> with BINPOSTrajectoryFile('out.binpos') as f: + >>> f.write(xyz) + """ + + cdef int n_atoms + cdef int n_frames # numnber of frames in the file, cached + cdef int approx_n_frames + cdef int min_chunk_size + cdef int chunk_size_multiplier + cdef int is_open + cdef int force_overwrite + cdef long int frame_counter + cdef char* mode + cdef char* filename + cdef int write_initialized + cdef readonly char* distance_unit + + cdef void* fh + cdef molfile_timestep_t* timestep + + def __cinit__(self, char* filename, char* mode='r', force_overwrite=True, **kwargs): + """Open an AMBER BINPOS file for reading/writing. + """ + self.distance_unit = 'angstroms' + self.is_open = False + self.frame_counter = 0 + self.n_frames = -1 + self.force_overwrite = force_overwrite + + if str(mode) == 'r': + self.n_atoms = 0 + if not os.path.exists(filename): + raise IOError("The file '%s' doesn't exist" % filename) + self.fh = open_binpos_read(filename, "binpos", &self.n_atoms) + if self.n_atoms <= 0: + raise IOError('Malformed BINPOS file. Number of atoms <= 0. ' + 'Are you sure this is a valid AMBER BINPOS file?') + + # binpos stores the 4 bytes per float, 3*n_atoms floats per frame, directly + # with no compression + self.approx_n_frames = os.stat(filename).st_size / (self.n_atoms * 4 * 3) + + self.min_chunk_size = max(kwargs.pop('min_chunk_size', 100), 1) + self.chunk_size_multiplier = max(kwargs.pop('chunk_size_multiplier', 1.1), 0.01) + self.is_open = True + + if self.fh is NULL: + raise IOError('There was an error opening the binpos file: %s' % filename) + + elif str(mode) == 'w': + self.write_initialized = False + else: + raise ValueError('mode must be one of "r" or "w". you supplied "%s"' % mode) + + self.timestep = malloc(sizeof(molfile_timestep_t)) + if self.timestep is NULL: + raise MemoryError('There was an error allocating working space') + + for key in kwargs.keys(): + warnings.warn('kwarg "%s" was not recognized or processed' % key) + + self.filename = filename + self.mode = mode + + def _initialize_write(self, n_atoms): + force_overwrite = self.force_overwrite + filename = self.filename + if force_overwrite and os.path.exists(filename): + os.unlink(filename) + if not force_overwrite and os.path.exists(filename): + raise IOError('"%s" already exists' % filename) + self.fh = open_binpos_write(filename, "binpos", n_atoms) + self.n_atoms = n_atoms + self.is_open = True + + def read(self, n_frames=None, stride=None, atom_indices=None): + """read(n_frames=None, stride=None, atom_indices=None) + + Read data from a BINPOS file + + Parameters + ---------- + n_frames : int, None + The number of frames you would like to read from the file. + If None, all of the remaining frames will be loaded. + stride : np.ndarray, optional + Read only every stride-th frame. + atom_indices : array_like, optional + If not none, then read only a subset of the atoms coordinates from + the file. This may be slightly slower than the standard read + because it required an extra copy, but will save memory. + + Returns + ------- + xyz : np.ndarray, shape=(n_frames, n_atoms, 3), dtype=np.float32 + The cartesian coordinates, in angstroms + """ + if not str(self.mode) == 'r': + raise ValueError('read() is only available when file is opened in mode="r"') + + if n_frames is not None: + # if they supply the number of frames they want, that's easy + if not int(n_frames) == n_frames: + raise ValueError('n_frames must be an int, you supplied "%s"' % n_frames) + return self._read(int(n_frames), atom_indices)[::stride] + + else: + all_xyz = [] + while True: + # guess the size of the chunk to read, based on how many frames we think are in the file + # and how many we've currently read + chunk = max(abs(int((self.approx_n_frames - self.frame_counter) * self.chunk_size_multiplier)), + self.min_chunk_size) + xyz = self._read(chunk, atom_indices) + + if len(xyz) <= 0: + break + all_xyz.append(xyz) + + return np.concatenate(all_xyz)[::stride] + + + def _read(self, int n_frames, atom_indices=None): + cdef int n_atoms_to_read, i + + if atom_indices is None: + n_atoms_to_read = self.n_atoms + elif isinstance(atom_indices, slice): + n_atoms_to_read = len(np.arange(self.n_atoms)[atom_indices]) + else: + if min(atom_indices) < 0: + raise ValueError('atom_indices should be zero indexed. you gave an index less than zerp') + if max(atom_indices) >= self.n_atoms: + raise ValueError('atom indices should be zero indexed. you gave an index bigger than the number of atoms') + n_atoms_to_read = len(atom_indices) + + # only used if atom_indices is given + cdef np.ndarray[dtype=np.float32_t, ndim=2] framebuffer = np.zeros((self.n_atoms, 3), dtype=np.float32) + + cdef np.ndarray[dtype=np.float32_t, ndim=3] xyz = np.zeros((n_frames, n_atoms_to_read, 3), dtype=np.float32) + + for i in range(n_frames): + if atom_indices is None: + self.timestep.coords = &xyz[i,0,0] + status = read_next_timestep(self.fh, self.n_atoms, self.timestep) + else: + self.timestep.coords = &framebuffer[0, 0] + status = read_next_timestep(self.fh, self.n_atoms, self.timestep) + xyz[i, :, :] = framebuffer[atom_indices, :] + + self.frame_counter += 1 + + if status != _BINPOS_SUCESS: + break + + if status != _BINPOS_SUCESS: + return xyz[:i] + return xyz + + def write(self, xyz): + """write(xyz) + + Write cartesian coordinates to a binpos file + + Parameters + ---------- + xyz : np.ndarray, dtype=np.float32, shape=(n_frames, n_atoms, 3) + The cartesian coordinates of the atoms in every frame, in angstroms. + """ + xyz = ensure_type(xyz, dtype=np.float32, ndim=3, name='xyz', can_be_none=False, + add_newaxis_on_deficient_ndim=True) + + if not self.write_initialized: + self._initialize_write(xyz.shape[1]) + self.write_initialized = True + else: + if not self.n_atoms == xyz.shape[1]: + raise ValueError('number of atoms in file (%d) does not match number ' + 'of atoms youre trying to save (%d)' % (self.n_atoms, xyz.shape[1])) + + self._write(xyz) + + def _write(self, np.ndarray[dtype=np.float32_t, ndim=3] xyz not None): + cdef int i, status + cdef int n_frames = len(xyz) + + for i in range(n_frames): + self.timestep.coords = &xyz[i, 0, 0] + status = write_timestep(self.fh, self.timestep) + + if status != _BINPOS_SUCESS: + raise RuntimeError("BINPOS Error: %s" % status) + + def seek(self, int offset, int whence=0): + """seek(offset, whence=0) + + Move to a new file position + + Parameters + ---------- + offset : int + A number of frames. + whence : {0, 1, 2} + 0: offset from start of file, offset should be >=0. + 1: move relative to the current position, positive or negative + 2: move relative to the end of file, offset should be <= 0. + Seeking beyond the end of a file is not supported + """ + cdef int origin + if str(self.mode) != 'r': + raise NotImplementedError("seek is only supported in mode='r'") + + if whence == 0: + origin = SEEK_SET + elif whence == 1: + origin = SEEK_CUR + elif whence == 2: + origin = SEEK_END + else: + raise IOError('Invalid argument') + + seek_timestep(self.fh, offset, origin) + self.frame_counter = tell_timestep(self.fh) + + def tell(self): + """Current file position + + Returns + ------- + offset : int + The current frame in the file. + """ + return tell_timestep(self.fh) + + def close(self): + """Close the BINPOS file""" + if self.is_open: + if str(self.mode) == 'r': + close_file_read(self.fh) + else: + close_file_write(self.fh) + self.is_open = False + + def __dealloc__(self): + free(self.timestep) + self.close() + + def __enter__(self): + "Support the context manager protocol" + return self + + def __exit__(self, *exc_info): + "Support the context manager protocol" + self.close() + + def __len__(self): + if str(self.mode) != 'r': + raise NotImplementedError('len() only available in mode="r" currently') + if not self.is_open: + raise ValueError('I/O operation on closed file') + if self.n_frames == -1: + position = self.tell() + self.seek(0, 2) + self.n_frames = self.tell() + self.seek(position) + return self.n_frames diff --git a/moleculekit/fileformats/binpos/binposlib.pxd b/moleculekit/fileformats/binpos/binposlib.pxd new file mode 100644 index 0000000..fbdefe1 --- /dev/null +++ b/moleculekit/fileformats/binpos/binposlib.pxd @@ -0,0 +1,18 @@ +cdef extern from "include/binposplugin.h": + + void *open_binpos_read(char *path, char *filetype, int *natoms) + int read_next_timestep(void *v, int natoms, molfile_timestep_t *ts) + void close_file_read(void *v) + + void *open_binpos_write(char *path, char *filetype, int natoms) + int write_timestep(void *v, molfile_timestep_t *ts) + void close_file_write(void *v) + int seek_timestep(void* v, long int offset, int origin) + long int tell_timestep(void* v) + +cdef extern from "include/molfile_plugin.h": + ctypedef struct molfile_timestep_t: + float *coords # coordinates of all atoms, arranged xyzxyzxyz + float *velocities # space for velocities of all atoms; same layout + float A, B, C, alpha, beta, gamma + diff --git a/moleculekit/fileformats/binpos/include/binposplugin.h b/moleculekit/fileformats/binpos/include/binposplugin.h new file mode 100644 index 0000000..aeaebc0 --- /dev/null +++ b/moleculekit/fileformats/binpos/include/binposplugin.h @@ -0,0 +1,15 @@ +#ifndef BINPOS_H +#define BINPOS_H +#include "molfile_plugin.h" + +void *open_binpos_read(const char *path, const char *filetype, int *natoms); +int read_next_timestep(void *v, int natoms, molfile_timestep_t *ts); +void close_file_read(void *v); + +void *open_binpos_write(const char *path, const char *filetype, int natoms); +int write_timestep(void *v, const molfile_timestep_t *ts); +void close_file_write(void *v); + +int seek_timestep(void *v, long int offset, int origin); +long int tell_timestep(void *v); +#endif diff --git a/moleculekit/fileformats/binpos/include/largefiles.h b/moleculekit/fileformats/binpos/include/largefiles.h new file mode 120000 index 0000000..db99139 --- /dev/null +++ b/moleculekit/fileformats/binpos/include/largefiles.h @@ -0,0 +1 @@ +../../dcd/include/largefiles.h \ No newline at end of file diff --git a/moleculekit/fileformats/binpos/include/molfile_plugin.h b/moleculekit/fileformats/binpos/include/molfile_plugin.h new file mode 120000 index 0000000..d45f6f0 --- /dev/null +++ b/moleculekit/fileformats/binpos/include/molfile_plugin.h @@ -0,0 +1 @@ +../../dcd/include/molfile_plugin.h \ No newline at end of file diff --git a/moleculekit/fileformats/binpos/src/binposplugin.c b/moleculekit/fileformats/binpos/src/binposplugin.c new file mode 100644 index 0000000..dd3b188 --- /dev/null +++ b/moleculekit/fileformats/binpos/src/binposplugin.c @@ -0,0 +1,262 @@ +/*************************************************************************** + *cr + *cr (C) Copyright 1995-2009 The Board of Trustees of the + *cr University of Illinois + *cr All Rights Reserved + *cr + ***************************************************************************/ + +/*************************************************************************** + * RCS INFORMATION: + * + * $RCSfile: binposplugin.c,v $ + * $Author: johns $ $Locker: $ $State: Exp $ + * $Revision: 1.11 $ $Date: 2009/04/29 15:45:28 $ + * + ***************************************************************************/ + +#include "largefiles.h" /* platform dependent 64-bit file I/O defines */ + +#include +#include +#include +#include + +#include "molfile_plugin.h" + +#if INT_MAX == 2147483647 + typedef int binpos_int32; +#elif SHRT_MAX == 2147483647 + typedef short binpos_int32; +#elif LONG_MAX == 2147483647 + typedef long binpos_int32; +#endif + +typedef struct { + FILE *fd; + int numatoms; + int wrongendian; + float *xyz; +} binposhandle; + +void *open_binpos_read(const char *path, const char *filetype, + int *natoms) { + binposhandle *binpos; + FILE *fd; + int er=0,point,igarb; + char lenbuf[4]; + char tmpc; + char magicchar[5]; + + fd = fopen(path, "rb"); + if (!fd) + { + fprintf(stderr, "Could not open file '%s' for reading.\n", path); + return NULL; + } + binpos = (binposhandle *)malloc(sizeof(binposhandle)); + memset(binpos, 0, sizeof(binposhandle)); + fread(magicchar,sizeof(char),4,fd); + magicchar[4]= '\0' ; + if(strcmp(magicchar,"fxyz")!=0) + { + fprintf(stderr,"not a binpos amber coordinate file\n"); + return NULL; + } + #ifdef DEBUG + fprintf(stderr,"Proceeding to open amber7 binpos coordinate file\n"); + #endif + fread(&igarb,sizeof(int),1,fd); + point=ftell(fd); + +/* Check for endianism here*/ + if(igarb>1000000000) + { + fprintf(stderr, "File '%s' appears to be other-endian.\n", path); + binpos->wrongendian = 1; + memcpy(lenbuf, (const char *)&igarb, 4); + tmpc = lenbuf[0]; lenbuf[0] = lenbuf[3]; lenbuf[3] = tmpc; + tmpc = lenbuf[1]; lenbuf[1] = lenbuf[2]; lenbuf[2] = tmpc; + memcpy((char *)&igarb, lenbuf, 4); + + if((fseek(fd, point, SEEK_SET))!=0) + { + fprintf(stderr,"Endian correction failed. er=%d\n",er); + return NULL; + } + fseek(fd, point, SEEK_SET); + } + binpos->fd = fd; + binpos->numatoms = igarb; + binpos->xyz = (float *)malloc(3 * binpos->numatoms * sizeof(float)); + + if (!binpos->xyz) { + fprintf(stderr, "Unable to allocate space for %d atoms.\n", binpos->numatoms); + fclose(fd); + free(binpos); + return NULL; + } + *natoms = binpos->numatoms; + return binpos; +} + +int seek_timestep(void* v, long int offset, int origin) { + binposhandle *binpos; + int numatoms; + + binpos = (binposhandle *)v; + if (!binpos->fd) + return MOLFILE_ERROR; + numatoms = binpos->numatoms; + + if (origin == SEEK_SET) { + offset = sizeof(char)*4 + sizeof(int) + offset*(sizeof(int) + numatoms*3*sizeof(float)); + } else if (origin == SEEK_CUR) { + offset = offset * (sizeof(int) + numatoms*3*sizeof(float)); + } else if (origin == SEEK_END) { + offset = offset * (sizeof(int) + numatoms*3*sizeof(float)) + sizeof(int); + } else { + return MOLFILE_ERROR; + } + + fseek(binpos->fd, offset, origin); + return MOLFILE_SUCCESS; +} + +long int tell_timestep(void* v) { + binposhandle *binpos; + int numatoms, frame; + long int offset; + + binpos = (binposhandle *)v; + if (!binpos->fd) + return MOLFILE_ERROR; + numatoms = binpos->numatoms; + offset = ftell(binpos->fd); + + if ((offset - 4*sizeof(char) - sizeof(int)) % (sizeof(int) + 3*numatoms*sizeof(float)) != 0) { + /* printf("offset = %d\n", offset); + printf("offset - 4*sizeof(char) - sizeof(int) = %d\n", offset - 4*sizeof(char) - sizeof(int)); + printf("divisor = %d\n", sizeof(int) + 3*numatoms*sizeof(float)); */ + fprintf(stderr, "seek/tell error\n"); + } + + frame = (offset - 4*sizeof(char) - sizeof(int)) / (sizeof(int) + 3*numatoms*sizeof(float)); + return frame; +} + +int read_next_timestep(void *v, int natoms, molfile_timestep_t *ts) { + binposhandle *binpos; + int i, numatoms,igarb; + char *cdata; + char tmpc; + + binpos = (binposhandle *)v; + if (!binpos->fd) + return MOLFILE_ERROR; /* Done reading frames */ + + numatoms = binpos->numatoms; + + if (fread(binpos->xyz, sizeof(float), 3 * numatoms, binpos->fd) + != (size_t)(3 * numatoms)) { + fprintf(stderr, "Failure reading data from amber7 binary file.\n"); + return MOLFILE_ERROR; + } + + if (binpos->wrongendian) { + +/*For float or single precision endian conversion*/ +/*amber7 binpos files are always float not doubles*/ + cdata = (char *) binpos->xyz; + for ( i=0; i<3*numatoms; ++i, cdata+=4 ) { + tmpc = cdata[0]; cdata[0] = cdata[3]; cdata[3] = tmpc; + tmpc = cdata[1]; cdata[1] = cdata[2]; cdata[2] = tmpc; + } + } + + if (ts) { + for ( i=0; icoords[3*i] = binpos->xyz[3*i]; + ts->coords[3*i+1] = binpos->xyz[3*i+1]; + ts->coords[3*i+2] = binpos->xyz[3*i+2]; + } + } + /* + * Close the file handle and set to NULL so we know we're done reading + * + */ + + if((fread(&igarb,sizeof(int),1,binpos->fd))!=1) + { + fclose(binpos->fd); + binpos->fd = NULL; + } + return MOLFILE_SUCCESS; +} + +void close_file_read(void *v) { + binposhandle *binpos = (binposhandle *)v; + if (binpos->fd) + fclose(binpos->fd); + free(binpos->xyz); + free(binpos); +} + +void *open_binpos_write(const char *path, const char *filetype, int natoms) { + binposhandle *binpos; + FILE *fd; + + fd = fopen(path, "wb"); + if (!fd) { + fprintf(stderr, "Could not open file %s for writing\n", path); + return NULL; + } + #ifdef DEBUG + fprintf(stderr,"Writing file in current machine endian-ism\n"); + #endif + binpos = (binposhandle *)malloc(sizeof(binposhandle)); + binpos->fd = fd; + binpos->numatoms = natoms; + fwrite( "fxyz", 4, 1, binpos->fd); + return binpos; +} + +int write_timestep(void *v, const molfile_timestep_t *ts) { + + int i,numatoms; + + binposhandle *binpos = (binposhandle *)v; + + if (!binpos->fd) + return MOLFILE_ERROR; + +/*add the number of atoms in between frames*/ + /*myint = (binpos_int32)binpos->numatoms;*/ + numatoms = binpos->numatoms; + + fwrite(&numatoms, 4, 1, binpos->fd); + + for (i=0; i<3*numatoms; i++) + { + float tmp = ts->coords[i]; + if (fwrite(&tmp, sizeof(float), 1, binpos->fd) != 1) { + fprintf(stderr, "Error writing amber7 binary file\n"); + return MOLFILE_ERROR; + } + } + + /* + * Close and NULLify the file handle so we don't write any more frames. + */ +/* fclose(binpos->fd); + binpos->fd = NULL;*/ + + return MOLFILE_SUCCESS; +} + +void close_file_write(void *v) { + binposhandle *binpos = (binposhandle *)v; + if (binpos->fd) + fclose(binpos->fd); + free(binpos); +} diff --git a/moleculekit/molecule.py b/moleculekit/molecule.py index 5d38ee1..1c2c773 100644 --- a/moleculekit/molecule.py +++ b/moleculekit/molecule.py @@ -1333,11 +1333,7 @@ def read( from htmd.simlist import Sim, Frame except ImportError: Sim = Frame = () # Empty tuple to disable isinstance checks - from moleculekit.readers import ( - _MDTRAJ_TRAJECTORY_EXTS, - _ALL_READERS, - FormatError, - ) + from moleculekit.readers import _ALL_READERS, FormatError # If a single filename is specified, turn it into an array so we can iterate from moleculekit.util import ensurelist @@ -1383,7 +1379,7 @@ def read( # To use MDTraj we need to write out a PDB file to use it to read the trajs tmppdb = None - if ext in _MDTRAJ_TRAJECTORY_EXTS: + if ext in ("l5", "lh5"): tmppdb = tempname(suffix=".pdb") self.write(tmppdb) diff --git a/moleculekit/readers.py b/moleculekit/readers.py index 8f5ff49..a5c431b 100644 --- a/moleculekit/readers.py +++ b/moleculekit/readers.py @@ -2808,6 +2808,14 @@ def TRRread(filename, frame=None, topoloc=None, stride=None, atom_indices=None): ) +def BINPOSread(filename, frame=None, topoloc=None, stride=None, atom_indices=None): + from moleculekit.binpos import load_binpos + + xyz = load_binpos(filename, stride=stride, atom_indices=atom_indices, frame=frame) + xyz = np.transpose(xyz, (1, 2, 0)) + return MolFactory.construct(None, Trajectory(coords=xyz), filename, frame) + + # Register here all readers with their extensions _TOPOLOGY_READERS = { "prmtop": PRMTOPread, @@ -2831,22 +2839,13 @@ def TRRread(filename, frame=None, topoloc=None, stride=None, atom_indices=None): "alphafold": ALPHAFOLDread, "bcif": BCIFread, "bcif.gz": BCIFread, - "nc": NETCDFread, - "netcdf": NETCDFread, - "ncdf": NETCDFread, - "dcd": DCDread, - "trr": TRRread, } _MDTRAJ_TOPOLOGY_EXTS = [ - "pdb", "pdb.gz", "h5", "lh5", - "prmtop", "parm7", - "psf", - "mol2", "hoomdxml", "gro", "arc", @@ -2856,15 +2855,21 @@ def TRRread(filename, frame=None, topoloc=None, stride=None, atom_indices=None): if ext not in _TOPOLOGY_READERS: _TOPOLOGY_READERS[ext] = MDTRAJTOPOread -_TRAJECTORY_READERS = {"xtc": XTCread, "xsc": XSCread} +_TRAJECTORY_READERS = { + "xtc": XTCread, + "xsc": XSCread, + "nc": NETCDFread, + "netcdf": NETCDFread, + "ncdf": NETCDFread, + "dcd": DCDread, + "trr": TRRread, + "binpos": BINPOSread, + "h5": MDTRAJread, + "lh5": MDTRAJread, +} _COORDINATE_READERS = {"crd": CRDread, "coor": BINCOORread} -_MDTRAJ_TRAJECTORY_EXTS = ("binpos", "h5", "lh5") -for ext in _MDTRAJ_TRAJECTORY_EXTS: - if ext not in _TRAJECTORY_READERS: - _TRAJECTORY_READERS[ext] = MDTRAJread - _ALL_READERS = {} for k in _TOPOLOGY_READERS: @@ -3294,6 +3299,13 @@ def test_trr(self): mol = Molecule(ff) assert mol.coords.shape == (22, 3, 501) + def test_binpos(self): + from glob import glob + + for ff in glob(self.testfolder('trr') + '/*.binpos'): + mol = Molecule(ff) + assert mol.coords.shape == (2269, 3, 1) + # def test_bcif(self): # from moleculekit.home import home # from tqdm import tqdm diff --git a/moleculekit/test-data/molecule-readers/binpos/alanine-dipeptide-explicit.binpos b/moleculekit/test-data/molecule-readers/binpos/alanine-dipeptide-explicit.binpos new file mode 100644 index 0000000000000000000000000000000000000000..fd420dd3dfaab15a66b3e869fa223f9f130de2c0 GIT binary patch literal 27236 zcmYkEd0dxe*8d$d#~kxv%(T?hT+$*VBXx{?xNr9*xAJj}%yEp2OmjC)GYJWi5D66| zcSV5^l@N)@754>k36&6u2vI@JG%K5a@AEx#zWx5-1;V{t%el^V-q+{*aqP@l?-$pp zQNuT4u3I}a(CwWy&+S-ehC67?Ah&*pxo(%px7==Z2fN`{!`wYbCcD|q2fOKgCb(I* zLfs!v{o6f$EYuxdKgx|7|1bC2&~Ue@-)y&S?dfiDn|XYV=NU8H()ZtYeMW@2cVC(B 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14.471 12.940 16.490 1.00 0.00 H +ATOM 4 H3 ACE A 1 15.112 12.945 14.830 1.00 0.00 H +ATOM 5 C ACE A 1 16.244 14.114 16.225 1.00 0.00 C +ATOM 6 O ACE A 1 17.382 13.964 16.665 1.00 0.00 O +ATOM 7 N ALA A 2 15.699 15.314 16.018 1.00 0.00 N +ATOM 8 H ALA A 2 14.759 15.386 15.655 1.00 0.00 H +ATOM 9 CA ALA A 2 16.418 16.541 16.300 1.00 0.00 C +ATOM 10 HA ALA A 2 16.683 16.572 17.357 1.00 0.00 H +ATOM 11 CB ALA A 2 17.696 16.630 15.473 1.00 0.00 C +ATOM 12 HB1 ALA A 2 17.446 16.609 14.413 1.00 0.00 H +ATOM 13 HB2 ALA A 2 18.215 17.560 15.705 1.00 0.00 H +ATOM 14 HB3 ALA A 2 18.343 15.785 15.711 1.00 0.00 H +ATOM 15 C ALA A 2 15.568 17.761 15.975 1.00 0.00 C +ATOM 16 O ALA A 2 14.428 17.628 15.534 1.00 0.00 O +ATOM 17 N NME A 3 16.126 18.953 16.194 1.00 0.00 N +ATOM 18 H NME A 3 17.066 19.012 16.558 1.00 0.00 H +ATOM 19 C NME A 3 15.420 20.190 15.926 1.00 0.00 C +ATOM 20 H1 NME A 3 14.425 19.965 15.540 1.00 0.00 H +ATOM 21 H2 NME A 3 15.330 20.766 16.847 1.00 0.00 H +ATOM 22 H3 NME A 3 15.972 20.771 15.187 1.00 0.00 H +ATOM 23 O HOH A 4 28.414 24.909 23.615 1.00 0.00 O +ATOM 24 H1 HOH A 4 28.334 23.995 23.344 1.00 0.00 H +ATOM 25 H2 HOH A 4 28.001 25.406 22.909 1.00 0.00 H +ATOM 26 O HOH A 5 26.546 26.687 25.496 1.00 0.00 O +ATOM 27 H1 HOH A 5 25.770 26.207 25.786 1.00 0.00 H +ATOM 28 H2 HOH A 5 27.197 26.008 25.321 1.00 0.00 H +ATOM 29 O HOH A 6 20.563 26.999 26.373 1.00 0.00 O +ATOM 30 H1 HOH A 6 19.731 26.744 26.773 1.00 0.00 H +ATOM 31 H2 HOH A 6 21.171 27.070 27.109 1.00 0.00 H +ATOM 32 O HOH A 7 18.972 21.959 20.158 1.00 0.00 O +ATOM 33 H1 HOH A 7 18.083 22.301 20.056 1.00 0.00 H +ATOM 34 H2 HOH A 7 19.256 21.760 19.266 1.00 0.00 H +ATOM 35 O HOH A 8 16.935 24.560 26.042 1.00 0.00 O +ATOM 36 H1 HOH A 8 17.507 23.792 26.042 1.00 0.00 H +ATOM 37 H2 HOH A 8 16.935 24.859 25.132 1.00 0.00 H +ATOM 38 O HOH A 9 25.987 29.363 25.503 1.00 0.00 O +ATOM 39 H1 HOH A 9 25.918 28.422 25.342 1.00 0.00 H +ATOM 40 H2 HOH A 9 26.749 29.453 26.075 1.00 0.00 H +ATOM 41 O HOH A 10 18.178 19.968 27.829 1.00 0.00 O +ATOM 42 H1 HOH A 10 17.998 19.071 28.109 1.00 0.00 H +ATOM 43 H2 HOH A 10 17.776 20.516 28.503 1.00 0.00 H +ATOM 44 O HOH A 11 27.017 22.170 25.730 1.00 0.00 O +ATOM 45 H1 HOH A 11 27.394 21.297 25.617 1.00 0.00 H +ATOM 46 H2 HOH A 11 26.919 22.506 24.839 1.00 0.00 H +ATOM 47 O HOH A 12 21.148 20.543 21.191 1.00 0.00 O +ATOM 48 H1 HOH A 12 21.255 21.443 21.498 1.00 0.00 H +ATOM 49 H2 HOH A 12 20.237 20.494 20.901 1.00 0.00 H +ATOM 50 O HOH A 13 18.796 22.465 26.437 1.00 0.00 O +ATOM 51 H1 HOH A 13 19.477 22.728 27.055 1.00 0.00 H +ATOM 52 H2 HOH A 13 18.481 21.625 26.771 1.00 0.00 H +ATOM 53 O HOH A 14 22.989 23.511 25.524 1.00 0.00 O +ATOM 54 H1 HOH A 14 23.496 24.009 26.165 1.00 0.00 H +ATOM 55 H2 HOH A 14 23.520 22.735 25.348 1.00 0.00 H +ATOM 56 O HOH A 15 21.272 18.151 29.790 1.00 0.00 O +ATOM 57 H1 HOH A 15 21.274 18.668 28.985 1.00 0.00 H +ATOM 58 H2 HOH A 15 20.443 17.674 29.767 1.00 0.00 H +ATOM 59 O HOH A 16 27.659 28.263 21.289 1.00 0.00 O +ATOM 60 H1 HOH A 16 27.041 28.728 20.726 1.00 0.00 H +ATOM 61 H2 HOH A 16 28.172 28.956 21.706 1.00 0.00 H +ATOM 62 O HOH A 17 22.523 27.791 27.968 1.00 0.00 O +ATOM 63 H1 HOH A 17 22.189 28.418 28.610 1.00 0.00 H +ATOM 64 H2 HOH A 17 22.699 28.317 27.188 1.00 0.00 H +ATOM 65 O HOH A 18 20.954 19.862 27.797 1.00 0.00 O +ATOM 66 H1 HOH A 18 21.295 20.706 27.503 1.00 0.00 H +ATOM 67 H2 HOH A 18 20.015 20.011 27.914 1.00 0.00 H +ATOM 68 O HOH A 19 21.734 29.759 29.783 1.00 0.00 O +ATOM 69 H1 HOH A 19 22.352 30.434 29.501 1.00 0.00 H +ATOM 70 H2 HOH A 19 20.874 30.168 29.691 1.00 0.00 H +ATOM 71 O HOH A 20 17.028 28.949 18.663 1.00 0.00 O +ATOM 72 H1 HOH A 20 16.650 29.437 17.932 1.00 0.00 H +ATOM 73 H2 HOH A 20 17.285 29.621 19.294 1.00 0.00 H +ATOM 74 O HOH A 21 24.637 17.350 24.122 1.00 0.00 O +ATOM 75 H1 HOH A 21 24.944 16.795 23.405 1.00 0.00 H +ATOM 76 H2 HOH A 21 23.707 17.485 23.939 1.00 0.00 H +ATOM 77 O HOH A 22 29.587 27.970 27.741 1.00 0.00 O +ATOM 78 H1 HOH A 22 30.003 27.756 26.906 1.00 0.00 H +ATOM 79 H2 HOH A 22 30.311 28.227 28.312 1.00 0.00 H +ATOM 80 O HOH A 23 27.025 25.415 20.858 1.00 0.00 O +ATOM 81 H1 HOH A 23 26.098 25.349 21.087 1.00 0.00 H +ATOM 82 H2 HOH A 23 27.177 26.353 20.743 1.00 0.00 H +ATOM 83 O HOH A 24 27.012 21.687 17.855 1.00 0.00 O +ATOM 84 H1 HOH A 24 26.072 21.848 17.940 1.00 0.00 H +ATOM 85 H2 HOH A 24 27.330 22.406 17.308 1.00 0.00 H +ATOM 86 O HOH A 25 31.054 26.977 21.361 1.00 0.00 O +ATOM 87 H1 HOH A 25 30.436 26.639 20.714 1.00 0.00 H +ATOM 88 H2 HOH A 25 31.037 26.333 22.069 1.00 0.00 H +ATOM 89 O HOH A 26 30.497 23.156 28.778 1.00 0.00 O +ATOM 90 H1 HOH A 26 30.084 23.981 29.032 1.00 0.00 H +ATOM 91 H2 HOH A 26 29.765 22.570 28.586 1.00 0.00 H +ATOM 92 O HOH A 27 22.630 25.942 23.640 1.00 0.00 O +ATOM 93 H1 HOH A 27 22.226 25.229 23.144 1.00 0.00 H +ATOM 94 H2 HOH A 27 22.717 25.597 24.529 1.00 0.00 H +ATOM 95 O HOH A 28 23.098 29.628 25.804 1.00 0.00 O +ATOM 96 H1 HOH A 28 22.801 29.023 25.125 1.00 0.00 H +ATOM 97 H2 HOH A 28 24.048 29.666 25.693 1.00 0.00 H +ATOM 98 O HOH A 29 21.343 22.716 27.420 1.00 0.00 O +ATOM 99 H1 HOH A 29 21.895 22.826 26.645 1.00 0.00 H +ATOM 100 H2 HOH A 29 21.858 23.090 28.135 1.00 0.00 H +ATOM 101 O HOH A 30 29.231 26.216 18.369 1.00 0.00 O +ATOM 102 H1 HOH A 30 29.670 25.378 18.222 1.00 0.00 H +ATOM 103 H2 HOH A 30 29.944 26.849 18.455 1.00 0.00 H +ATOM 104 O HOH A 31 19.331 24.836 21.140 1.00 0.00 O +ATOM 105 H1 HOH A 31 19.211 25.562 20.529 1.00 0.00 H +ATOM 106 H2 HOH A 31 19.021 24.067 20.663 1.00 0.00 H +ATOM 107 O HOH A 32 16.969 28.008 26.947 1.00 0.00 O +ATOM 108 H1 HOH A 32 17.047 28.143 26.003 1.00 0.00 H +ATOM 109 H2 HOH A 32 17.583 27.299 27.140 1.00 0.00 H +ATOM 110 O HOH A 33 18.214 29.708 23.358 1.00 0.00 O +ATOM 111 H1 HOH A 33 17.807 29.849 22.503 1.00 0.00 H +ATOM 112 H2 HOH A 33 19.105 29.424 23.155 1.00 0.00 H +ATOM 113 O HOH A 34 17.025 29.049 29.487 1.00 0.00 O +ATOM 114 H1 HOH A 34 17.188 28.580 28.669 1.00 0.00 H +ATOM 115 H2 HOH A 34 17.490 28.542 30.152 1.00 0.00 H +ATOM 116 O HOH A 35 21.797 18.180 24.523 1.00 0.00 O +ATOM 117 H1 HOH A 35 21.354 18.961 24.191 1.00 0.00 H +ATOM 118 H2 HOH A 35 22.356 18.503 25.230 1.00 0.00 H +ATOM 119 O HOH A 36 24.913 17.801 19.403 1.00 0.00 O +ATOM 120 H1 HOH A 36 24.288 17.797 20.129 1.00 0.00 H +ATOM 121 H2 HOH A 36 24.826 16.934 19.007 1.00 0.00 H +ATOM 122 O HOH A 37 23.835 18.724 26.382 1.00 0.00 O +ATOM 123 H1 HOH A 37 24.132 19.631 26.301 1.00 0.00 H +ATOM 124 H2 HOH A 37 24.383 18.236 25.768 1.00 0.00 H +ATOM 125 O HOH A 38 21.589 23.303 22.251 1.00 0.00 O +ATOM 126 H1 HOH A 38 21.363 23.087 23.156 1.00 0.00 H +ATOM 127 H2 HOH A 38 20.808 23.736 21.906 1.00 0.00 H +ATOM 128 O HOH A 39 28.818 23.309 20.850 1.00 0.00 O +ATOM 129 H1 HOH A 39 28.219 24.033 20.666 1.00 0.00 H +ATOM 130 H2 HOH A 39 29.366 23.247 20.068 1.00 0.00 H +ATOM 131 O HOH A 40 27.425 21.946 22.880 1.00 0.00 O +ATOM 132 H1 HOH A 40 27.818 22.263 22.067 1.00 0.00 H +ATOM 133 H2 HOH A 40 27.787 21.067 22.995 1.00 0.00 H +ATOM 134 O HOH A 41 16.461 18.536 25.103 1.00 0.00 O +ATOM 135 H1 HOH A 41 16.173 19.106 25.816 1.00 0.00 H +ATOM 136 H2 HOH A 41 17.206 18.056 25.467 1.00 0.00 H +ATOM 137 O HOH A 42 28.010 24.536 26.975 1.00 0.00 O +ATOM 138 H1 HOH A 42 27.278 25.045 27.324 1.00 0.00 H +ATOM 139 H2 HOH A 42 27.613 23.719 26.674 1.00 0.00 H +ATOM 140 O HOH A 43 24.448 21.212 25.381 1.00 0.00 O +ATOM 141 H1 HOH A 43 24.452 20.771 24.531 1.00 0.00 H +ATOM 142 H2 HOH A 43 25.343 21.534 25.488 1.00 0.00 H +ATOM 143 O HOH A 44 20.298 21.094 24.340 1.00 0.00 O +ATOM 144 H1 HOH A 44 19.958 21.572 25.097 1.00 0.00 H +ATOM 145 H2 HOH A 44 19.536 20.641 23.980 1.00 0.00 H +ATOM 146 O HOH A 45 24.510 22.213 18.371 1.00 0.00 O +ATOM 147 H1 HOH A 45 24.631 22.172 19.320 1.00 0.00 H +ATOM 148 H2 HOH A 45 24.125 23.075 18.216 1.00 0.00 H +ATOM 149 O HOH A 46 28.473 19.990 26.388 1.00 0.00 O +ATOM 150 H1 HOH A 46 28.490 20.441 27.232 1.00 0.00 H +ATOM 151 H2 HOH A 46 28.224 19.090 26.601 1.00 0.00 H +ATOM 152 O HOH A 47 23.522 24.523 17.770 1.00 0.00 O +ATOM 153 H1 HOH A 47 22.954 24.075 17.143 1.00 0.00 H +ATOM 154 H2 HOH A 47 24.231 24.882 17.236 1.00 0.00 H +ATOM 155 O HOH A 48 24.749 25.272 27.127 1.00 0.00 O +ATOM 156 H1 HOH A 48 25.116 24.798 27.873 1.00 0.00 H +ATOM 157 H2 HOH A 48 24.559 26.146 27.468 1.00 0.00 H +ATOM 158 O HOH A 49 17.613 20.016 23.257 1.00 0.00 O +ATOM 159 H1 HOH A 49 17.328 19.652 24.094 1.00 0.00 H +ATOM 160 H2 HOH A 49 17.551 19.284 22.643 1.00 0.00 H +ATOM 161 O HOH A 50 22.539 24.313 29.446 1.00 0.00 O +ATOM 162 H1 HOH A 50 22.235 25.192 29.671 1.00 0.00 H +ATOM 163 H2 HOH A 50 23.493 24.373 29.481 1.00 0.00 H +ATOM 164 O HOH A 51 21.067 28.519 20.042 1.00 0.00 O +ATOM 165 H1 HOH A 51 20.293 27.979 19.882 1.00 0.00 H +ATOM 166 H2 HOH A 51 21.796 28.000 19.704 1.00 0.00 H +ATOM 167 O HOH A 52 27.287 18.909 19.978 1.00 0.00 O +ATOM 168 H1 HOH A 52 26.473 18.411 19.902 1.00 0.00 H +ATOM 169 H2 HOH A 52 27.093 19.749 19.562 1.00 0.00 H +ATOM 170 O HOH A 53 30.002 23.281 18.274 1.00 0.00 O +ATOM 171 H1 HOH A 53 30.890 23.593 18.099 1.00 0.00 H +ATOM 172 H2 HOH A 53 29.972 22.408 17.882 1.00 0.00 H +ATOM 173 O HOH A 54 21.111 28.187 23.680 1.00 0.00 O +ATOM 174 H1 HOH A 54 21.629 27.384 23.626 1.00 0.00 H +ATOM 175 H2 HOH A 54 20.659 28.125 24.522 1.00 0.00 H +ATOM 176 O HOH A 55 25.998 29.454 18.953 1.00 0.00 O +ATOM 177 H1 HOH A 55 26.339 30.198 18.457 1.00 0.00 H +ATOM 178 H2 HOH A 55 25.169 29.767 19.315 1.00 0.00 H +ATOM 179 O HOH A 56 28.880 28.775 24.318 1.00 0.00 O +ATOM 180 H1 HOH A 56 29.233 28.178 23.658 1.00 0.00 H +ATOM 181 H2 HOH A 56 27.997 28.450 24.488 1.00 0.00 H +ATOM 182 O HOH A 57 24.967 29.535 21.725 1.00 0.00 O +ATOM 183 H1 HOH A 57 25.654 30.082 22.105 1.00 0.00 H +ATOM 184 H2 HOH A 57 24.180 30.079 21.760 1.00 0.00 H +ATOM 185 O HOH A 58 17.106 25.152 17.216 1.00 0.00 O +ATOM 186 H1 HOH A 58 17.975 25.435 17.500 1.00 0.00 H +ATOM 187 H2 HOH A 58 16.615 25.966 17.101 1.00 0.00 H +ATOM 188 O HOH A 59 24.269 26.540 21.337 1.00 0.00 O +ATOM 189 H1 HOH A 59 24.726 27.350 21.563 1.00 0.00 H +ATOM 190 H2 HOH A 59 23.918 26.222 22.169 1.00 0.00 H +ATOM 191 O HOH A 60 20.171 16.883 21.809 1.00 0.00 O +ATOM 192 H1 HOH A 60 20.042 16.875 22.758 1.00 0.00 H +ATOM 193 H2 HOH A 60 19.347 17.222 21.458 1.00 0.00 H +ATOM 194 O HOH A 61 27.846 30.053 27.284 1.00 0.00 O +ATOM 195 H1 HOH A 61 28.488 29.353 27.397 1.00 0.00 H +ATOM 196 H2 HOH A 61 28.371 30.833 27.104 1.00 0.00 H +ATOM 197 O HOH A 62 19.091 26.970 19.344 1.00 0.00 O +ATOM 198 H1 HOH A 62 18.483 27.709 19.354 1.00 0.00 H +ATOM 199 H2 HOH A 62 19.566 27.059 18.518 1.00 0.00 H +ATOM 200 O HOH A 63 28.664 21.135 29.020 1.00 0.00 O +ATOM 201 H1 HOH A 63 29.032 20.314 29.348 1.00 0.00 H +ATOM 202 H2 HOH A 63 27.804 21.195 29.436 1.00 0.00 H +ATOM 203 O HOH A 64 23.999 22.369 21.245 1.00 0.00 O +ATOM 204 H1 HOH A 64 23.290 22.838 21.686 1.00 0.00 H +ATOM 205 H2 HOH A 64 24.283 21.711 21.879 1.00 0.00 H +ATOM 206 O HOH A 65 25.624 23.789 29.244 1.00 0.00 O +ATOM 207 H1 HOH A 65 26.123 24.263 29.909 1.00 0.00 H +ATOM 208 H2 HOH A 65 25.766 22.865 29.451 1.00 0.00 H +ATOM 209 O HOH A 66 28.030 19.094 22.684 1.00 0.00 O +ATOM 210 H1 HOH A 66 27.907 19.113 21.735 1.00 0.00 H +ATOM 211 H2 HOH A 66 28.979 19.142 22.804 1.00 0.00 H +ATOM 212 O HOH A 67 22.202 20.677 18.620 1.00 0.00 O +ATOM 213 H1 HOH A 67 23.051 21.114 18.554 1.00 0.00 H +ATOM 214 H2 HOH A 67 21.835 20.989 19.447 1.00 0.00 H +ATOM 215 O HOH A 68 21.101 26.931 17.093 1.00 0.00 O +ATOM 216 H1 HOH A 68 21.867 26.819 17.656 1.00 0.00 H +ATOM 217 H2 HOH A 68 21.179 26.234 16.441 1.00 0.00 H +ATOM 218 O HOH A 69 19.796 24.363 17.777 1.00 0.00 O +ATOM 219 H1 HOH A 69 19.876 23.416 17.888 1.00 0.00 H +ATOM 220 H2 HOH A 69 20.688 24.694 17.883 1.00 0.00 H +ATOM 221 O HOH A 70 24.225 28.906 16.567 1.00 0.00 O +ATOM 222 H1 HOH A 70 24.120 28.291 17.293 1.00 0.00 H +ATOM 223 H2 HOH A 70 24.058 28.383 15.783 1.00 0.00 H +ATOM 224 O HOH A 71 27.466 27.968 17.171 1.00 0.00 O +ATOM 225 H1 HOH A 71 26.917 28.415 17.815 1.00 0.00 H +ATOM 226 H2 HOH A 71 28.087 27.463 17.695 1.00 0.00 H +ATOM 227 O HOH A 72 23.133 26.927 19.068 1.00 0.00 O +ATOM 228 H1 HOH A 72 23.555 26.761 19.911 1.00 0.00 H +ATOM 229 H2 HOH A 72 23.258 26.117 18.573 1.00 0.00 H +ATOM 230 O HOH A 73 25.646 25.951 16.315 1.00 0.00 O +ATOM 231 H1 HOH A 73 26.166 25.236 15.949 1.00 0.00 H +ATOM 232 H2 HOH A 73 26.293 26.590 16.615 1.00 0.00 H +ATOM 233 O HOH A 74 24.549 18.430 28.987 1.00 0.00 O +ATOM 234 H1 HOH A 74 24.101 18.453 28.142 1.00 0.00 H +ATOM 235 H2 HOH A 74 23.916 18.032 29.584 1.00 0.00 H +ATOM 236 O HOH A 75 24.955 27.326 29.608 1.00 0.00 O +ATOM 237 H1 HOH A 75 25.374 28.169 29.436 1.00 0.00 H +ATOM 238 H2 HOH A 75 24.036 27.463 29.379 1.00 0.00 H +ATOM 239 O HOH A 76 29.630 25.611 29.568 1.00 0.00 O +ATOM 240 H1 HOH A 76 29.104 26.135 28.965 1.00 0.00 H +ATOM 241 H2 HOH A 76 29.973 26.244 30.199 1.00 0.00 H +ATOM 242 O HOH A 77 22.029 23.001 16.013 1.00 0.00 O +ATOM 243 H1 HOH A 77 21.828 22.137 16.375 1.00 0.00 H +ATOM 244 H2 HOH A 77 21.858 22.914 15.076 1.00 0.00 H +ATOM 245 O HOH A 78 29.508 17.811 18.542 1.00 0.00 O +ATOM 246 H1 HOH A 78 29.788 16.968 18.898 1.00 0.00 H +ATOM 247 H2 HOH A 78 28.734 18.044 19.056 1.00 0.00 H +ATOM 248 O HOH A 79 20.827 20.101 16.001 1.00 0.00 O +ATOM 249 H1 HOH A 79 21.130 20.107 15.093 1.00 0.00 H +ATOM 250 H2 HOH A 79 21.567 19.750 16.498 1.00 0.00 H +ATOM 251 O HOH A 80 24.046 19.044 16.987 1.00 0.00 O +ATOM 252 H1 HOH A 80 23.698 18.366 16.407 1.00 0.00 H +ATOM 253 H2 HOH A 80 24.247 18.583 17.801 1.00 0.00 H +ATOM 254 O HOH A 81 19.850 29.405 16.834 1.00 0.00 O +ATOM 255 H1 HOH A 81 20.288 29.948 17.490 1.00 0.00 H +ATOM 256 H2 HOH A 81 20.335 28.580 16.844 1.00 0.00 H +ATOM 257 O HOH A 82 21.661 30.525 21.946 1.00 0.00 O +ATOM 258 H1 HOH A 82 21.361 30.401 22.847 1.00 0.00 H +ATOM 259 H2 HOH A 82 21.555 29.665 21.538 1.00 0.00 H +ATOM 260 O HOH A 83 17.386 25.573 23.383 1.00 0.00 O +ATOM 261 H1 HOH A 83 16.731 25.304 22.739 1.00 0.00 H +ATOM 262 H2 HOH A 83 18.224 25.463 22.933 1.00 0.00 H +ATOM 263 O HOH A 84 30.335 20.367 17.605 1.00 0.00 O +ATOM 264 H1 HOH A 84 30.754 20.180 16.765 1.00 0.00 H +ATOM 265 H2 HOH A 84 30.029 19.515 17.915 1.00 0.00 H +ATOM 266 O HOH A 85 18.424 25.958 27.924 1.00 0.00 O +ATOM 267 H1 HOH A 85 18.791 25.871 28.803 1.00 0.00 H +ATOM 268 H2 HOH A 85 17.855 25.195 27.824 1.00 0.00 H +ATOM 269 O HOH A 86 16.600 22.783 19.326 1.00 0.00 O +ATOM 270 H1 HOH A 86 15.697 23.046 19.151 1.00 0.00 H +ATOM 271 H2 HOH A 86 17.084 23.054 18.546 1.00 0.00 H +ATOM 272 O HOH A 87 19.143 21.839 17.235 1.00 0.00 O +ATOM 273 H1 HOH A 87 19.852 21.418 16.750 1.00 0.00 H +ATOM 274 H2 HOH A 87 18.427 21.907 16.604 1.00 0.00 H +ATOM 275 O HOH A 88 18.479 17.144 26.178 1.00 0.00 O +ATOM 276 H1 HOH A 88 19.127 16.594 25.737 1.00 0.00 H +ATOM 277 H2 HOH A 88 18.900 17.398 26.999 1.00 0.00 H +ATOM 278 O HOH A 89 18.233 17.299 28.920 1.00 0.00 O +ATOM 279 H1 HOH A 89 17.884 17.756 29.686 1.00 0.00 H +ATOM 280 H2 HOH A 89 17.901 16.405 29.003 1.00 0.00 H +ATOM 281 O HOH A 90 29.123 16.711 28.408 1.00 0.00 O +ATOM 282 H1 HOH A 90 28.249 17.044 28.206 1.00 0.00 H +ATOM 283 H2 HOH A 90 29.014 16.238 29.234 1.00 0.00 H +ATOM 284 O HOH A 91 30.031 18.918 29.793 1.00 0.00 O +ATOM 285 H1 HOH A 91 29.702 18.103 29.413 1.00 0.00 H +ATOM 286 H2 HOH A 91 30.979 18.875 29.669 1.00 0.00 H +ATOM 287 O HOH A 92 26.871 17.628 27.348 1.00 0.00 O +ATOM 288 H1 HOH A 92 26.088 18.102 27.627 1.00 0.00 H +ATOM 289 H2 HOH A 92 26.577 16.723 27.239 1.00 0.00 H +ATOM 290 O HOH A 93 18.215 17.933 19.869 1.00 0.00 O +ATOM 291 H1 HOH A 93 18.973 18.045 19.295 1.00 0.00 H +ATOM 292 H2 HOH A 93 17.753 18.769 19.823 1.00 0.00 H +ATOM 293 O HOH A 94 24.756 20.046 22.859 1.00 0.00 O +ATOM 294 H1 HOH A 94 23.944 19.672 22.519 1.00 0.00 H +ATOM 295 H2 HOH A 94 25.260 19.291 23.161 1.00 0.00 H +ATOM 296 O HOH A 95 29.259 16.711 24.098 1.00 0.00 O +ATOM 297 H1 HOH A 95 29.862 17.283 24.572 1.00 0.00 H +ATOM 298 H2 HOH A 95 28.518 17.275 23.875 1.00 0.00 H +ATOM 299 O HOH A 96 20.587 18.459 18.409 1.00 0.00 O +ATOM 300 H1 HOH A 96 21.117 17.672 18.280 1.00 0.00 H +ATOM 301 H2 HOH A 96 21.220 19.138 18.643 1.00 0.00 H +ATOM 302 O HOH A 97 22.781 18.196 21.464 1.00 0.00 O +ATOM 303 H1 HOH A 97 22.151 17.495 21.631 1.00 0.00 H +ATOM 304 H2 HOH A 97 22.242 18.957 21.247 1.00 0.00 H +ATOM 305 O HOH A 98 28.414 24.909 4.841 1.00 0.00 O +ATOM 306 H1 HOH A 98 28.334 23.995 4.570 1.00 0.00 H +ATOM 307 H2 HOH A 98 28.001 25.406 4.135 1.00 0.00 H +ATOM 308 O HOH A 99 26.546 26.687 6.721 1.00 0.00 O +ATOM 309 H1 HOH A 99 25.770 26.207 7.011 1.00 0.00 H +ATOM 310 H2 HOH A 99 27.197 26.008 6.547 1.00 0.00 H +ATOM 311 O HOH A 100 20.563 26.999 7.599 1.00 0.00 O +ATOM 312 H1 HOH A 100 19.731 26.744 7.999 1.00 0.00 H +ATOM 313 H2 HOH A 100 21.171 27.070 8.335 1.00 0.00 H +ATOM 314 O HOH A 101 16.935 24.560 7.267 1.00 0.00 O +ATOM 315 H1 HOH A 101 17.507 23.792 7.268 1.00 0.00 H +ATOM 316 H2 HOH A 101 16.935 24.859 6.358 1.00 0.00 H +ATOM 317 O HOH A 102 25.987 29.363 6.728 1.00 0.00 O +ATOM 318 H1 HOH A 102 25.918 28.422 6.567 1.00 0.00 H +ATOM 319 H2 HOH A 102 26.749 29.453 7.301 1.00 0.00 H +ATOM 320 O HOH A 103 18.178 19.968 9.054 1.00 0.00 O +ATOM 321 H1 HOH A 103 17.998 19.071 9.334 1.00 0.00 H +ATOM 322 H2 HOH A 103 17.776 20.516 9.729 1.00 0.00 H +ATOM 323 O HOH A 104 27.017 22.170 6.955 1.00 0.00 O +ATOM 324 H1 HOH A 104 27.394 21.297 6.843 1.00 0.00 H +ATOM 325 H2 HOH A 104 26.919 22.506 6.064 1.00 0.00 H +ATOM 326 O HOH A 105 21.148 20.543 2.417 1.00 0.00 O +ATOM 327 H1 HOH A 105 21.255 21.443 2.724 1.00 0.00 H +ATOM 328 H2 HOH A 105 20.237 20.494 2.127 1.00 0.00 H +ATOM 329 O HOH A 106 18.796 22.465 7.662 1.00 0.00 O +ATOM 330 H1 HOH A 106 19.477 22.728 8.281 1.00 0.00 H +ATOM 331 H2 HOH A 106 18.481 21.625 7.996 1.00 0.00 H +ATOM 332 O HOH A 107 22.989 23.511 6.750 1.00 0.00 O +ATOM 333 H1 HOH A 107 23.496 24.009 7.390 1.00 0.00 H +ATOM 334 H2 HOH A 107 23.520 22.735 6.574 1.00 0.00 H +ATOM 335 O HOH A 108 21.272 18.151 11.016 1.00 0.00 O +ATOM 336 H1 HOH A 108 21.274 18.668 10.211 1.00 0.00 H +ATOM 337 H2 HOH A 108 20.443 17.674 10.993 1.00 0.00 H +ATOM 338 O HOH A 109 27.659 28.263 2.515 1.00 0.00 O +ATOM 339 H1 HOH A 109 27.041 28.728 1.951 1.00 0.00 H +ATOM 340 H2 HOH A 109 28.172 28.956 2.932 1.00 0.00 H +ATOM 341 O HOH A 110 22.523 27.791 9.193 1.00 0.00 O +ATOM 342 H1 HOH A 110 22.189 28.418 9.835 1.00 0.00 H +ATOM 343 H2 HOH A 110 22.699 28.317 8.414 1.00 0.00 H +ATOM 344 O HOH A 111 20.954 19.862 9.023 1.00 0.00 O +ATOM 345 H1 HOH A 111 21.295 20.706 8.728 1.00 0.00 H +ATOM 346 H2 HOH A 111 20.015 20.011 9.140 1.00 0.00 H +ATOM 347 O HOH A 112 21.734 29.759 11.008 1.00 0.00 O +ATOM 348 H1 HOH A 112 22.352 30.434 10.727 1.00 0.00 H +ATOM 349 H2 HOH A 112 20.874 30.168 10.917 1.00 0.00 H +ATOM 350 O HOH A 113 24.637 17.350 5.347 1.00 0.00 O +ATOM 351 H1 HOH A 113 24.944 16.795 4.631 1.00 0.00 H +ATOM 352 H2 HOH A 113 23.707 17.485 5.165 1.00 0.00 H +ATOM 353 O HOH A 114 29.587 27.970 8.967 1.00 0.00 O +ATOM 354 H1 HOH A 114 30.003 27.756 8.132 1.00 0.00 H +ATOM 355 H2 HOH A 114 30.311 28.227 9.537 1.00 0.00 H +ATOM 356 O HOH A 115 27.025 25.415 2.084 1.00 0.00 O +ATOM 357 H1 HOH A 115 26.098 25.349 2.312 1.00 0.00 H +ATOM 358 H2 HOH A 115 27.177 26.353 1.969 1.00 0.00 H +ATOM 359 O HOH A 116 31.054 26.977 2.587 1.00 0.00 O +ATOM 360 H1 HOH A 116 30.436 26.639 1.940 1.00 0.00 H +ATOM 361 H2 HOH A 116 31.037 26.333 3.295 1.00 0.00 H +ATOM 362 O HOH A 117 30.497 23.156 10.004 1.00 0.00 O +ATOM 363 H1 HOH A 117 30.084 23.981 10.258 1.00 0.00 H +ATOM 364 H2 HOH A 117 29.765 22.570 9.811 1.00 0.00 H +ATOM 365 O HOH A 118 22.630 25.942 4.865 1.00 0.00 O +ATOM 366 H1 HOH A 118 22.226 25.229 4.370 1.00 0.00 H +ATOM 367 H2 HOH A 118 22.717 25.597 5.754 1.00 0.00 H +ATOM 368 O HOH A 119 23.098 29.628 7.029 1.00 0.00 O +ATOM 369 H1 HOH A 119 22.801 29.023 6.350 1.00 0.00 H +ATOM 370 H2 HOH A 119 24.048 29.666 6.918 1.00 0.00 H +ATOM 371 O HOH A 120 21.343 22.716 8.645 1.00 0.00 O +ATOM 372 H1 HOH A 120 21.895 22.826 7.871 1.00 0.00 H +ATOM 373 H2 HOH A 120 21.858 23.090 9.361 1.00 0.00 H +ATOM 374 O HOH A 121 22.190 29.367 13.680 1.00 0.00 O +ATOM 375 H1 HOH A 121 21.293 29.591 13.928 1.00 0.00 H +ATOM 376 H2 HOH A 121 22.216 29.490 12.731 1.00 0.00 H +ATOM 377 O HOH A 122 21.017 26.238 12.256 1.00 0.00 O +ATOM 378 H1 HOH A 122 20.878 27.110 12.625 1.00 0.00 H +ATOM 379 H2 HOH A 122 20.136 25.895 12.111 1.00 0.00 H +ATOM 380 O HOH A 123 19.331 24.836 2.366 1.00 0.00 O +ATOM 381 H1 HOH A 123 19.211 25.562 1.754 1.00 0.00 H +ATOM 382 H2 HOH A 123 19.021 24.067 1.889 1.00 0.00 H +ATOM 383 O HOH A 124 16.969 28.008 8.173 1.00 0.00 O +ATOM 384 H1 HOH A 124 17.047 28.143 7.229 1.00 0.00 H +ATOM 385 H2 HOH A 124 17.583 27.299 8.366 1.00 0.00 H +ATOM 386 O HOH A 125 18.214 29.708 4.584 1.00 0.00 O +ATOM 387 H1 HOH A 125 17.807 29.849 3.729 1.00 0.00 H +ATOM 388 H2 HOH A 125 19.105 29.424 4.381 1.00 0.00 H +ATOM 389 O HOH A 126 17.025 29.049 10.712 1.00 0.00 O +ATOM 390 H1 HOH A 126 17.188 28.580 9.894 1.00 0.00 H +ATOM 391 H2 HOH A 126 17.490 28.542 11.377 1.00 0.00 H +ATOM 392 O HOH A 127 21.797 18.180 5.749 1.00 0.00 O +ATOM 393 H1 HOH A 127 21.354 18.961 5.417 1.00 0.00 H +ATOM 394 H2 HOH A 127 22.356 18.503 6.456 1.00 0.00 H +ATOM 395 O HOH A 128 26.084 21.047 11.352 1.00 0.00 O +ATOM 396 H1 HOH A 128 25.622 21.255 12.164 1.00 0.00 H +ATOM 397 H2 HOH A 128 25.682 20.233 11.049 1.00 0.00 H +ATOM 398 O HOH A 129 31.085 22.267 12.482 1.00 0.00 O +ATOM 399 H1 HOH A 129 30.234 21.968 12.803 1.00 0.00 H +ATOM 400 H2 HOH A 129 30.925 22.512 11.570 1.00 0.00 H +ATOM 401 O HOH A 130 28.180 23.768 14.582 1.00 0.00 O +ATOM 402 H1 HOH A 130 28.505 22.934 14.242 1.00 0.00 H +ATOM 403 H2 HOH A 130 28.968 24.291 14.729 1.00 0.00 H +ATOM 404 O HOH A 131 23.835 18.724 7.607 1.00 0.00 O +ATOM 405 H1 HOH A 131 24.132 19.631 7.527 1.00 0.00 H +ATOM 406 H2 HOH A 131 24.383 18.236 6.993 1.00 0.00 H +ATOM 407 O HOH A 132 21.589 23.303 3.477 1.00 0.00 O +ATOM 408 H1 HOH A 132 21.363 23.087 4.381 1.00 0.00 H +ATOM 409 H2 HOH A 132 20.808 23.736 3.131 1.00 0.00 H +ATOM 410 O HOH A 133 28.818 23.309 2.076 1.00 0.00 O +ATOM 411 H1 HOH A 133 28.219 24.033 1.892 1.00 0.00 H +ATOM 412 H2 HOH A 133 29.366 23.247 1.293 1.00 0.00 H +ATOM 413 O HOH A 134 24.028 24.202 14.143 1.00 0.00 O +ATOM 414 H1 HOH A 134 23.933 23.261 13.993 1.00 0.00 H +ATOM 415 H2 HOH A 134 24.872 24.423 13.747 1.00 0.00 H +ATOM 416 O HOH A 135 27.425 21.946 4.106 1.00 0.00 O +ATOM 417 H1 HOH A 135 27.818 22.263 3.293 1.00 0.00 H +ATOM 418 H2 HOH A 135 27.787 21.067 4.220 1.00 0.00 H +ATOM 419 O HOH A 136 19.160 20.613 12.296 1.00 0.00 O +ATOM 420 H1 HOH A 136 18.766 21.461 12.503 1.00 0.00 H +ATOM 421 H2 HOH A 136 18.471 19.976 12.487 1.00 0.00 H +ATOM 422 O HOH A 137 25.734 20.697 15.366 1.00 0.00 O +ATOM 423 H1 HOH A 137 25.044 20.504 16.000 1.00 0.00 H +ATOM 424 H2 HOH A 137 26.477 20.980 15.898 1.00 0.00 H +ATOM 425 O HOH A 138 16.461 18.536 6.329 1.00 0.00 O +ATOM 426 H1 HOH A 138 16.173 19.106 7.042 1.00 0.00 H +ATOM 427 H2 HOH A 138 17.206 18.056 6.692 1.00 0.00 H +ATOM 428 O HOH A 139 28.010 24.536 8.201 1.00 0.00 O +ATOM 429 H1 HOH A 139 27.278 25.045 8.550 1.00 0.00 H +ATOM 430 H2 HOH A 139 27.613 23.719 7.900 1.00 0.00 H +ATOM 431 O HOH A 140 24.448 21.212 6.606 1.00 0.00 O +ATOM 432 H1 HOH A 140 24.452 20.771 5.757 1.00 0.00 H +ATOM 433 H2 HOH A 140 25.343 21.534 6.714 1.00 0.00 H +ATOM 434 O HOH A 141 20.298 21.094 5.566 1.00 0.00 O +ATOM 435 H1 HOH A 141 19.958 21.572 6.322 1.00 0.00 H +ATOM 436 H2 HOH A 141 19.536 20.641 5.206 1.00 0.00 H +ATOM 437 O HOH A 142 28.473 19.990 7.613 1.00 0.00 O +ATOM 438 H1 HOH A 142 28.490 20.441 8.458 1.00 0.00 H +ATOM 439 H2 HOH A 142 28.224 19.090 7.827 1.00 0.00 H +ATOM 440 O HOH A 143 18.599 28.424 12.872 1.00 0.00 O +ATOM 441 H1 HOH A 143 18.215 27.784 13.470 1.00 0.00 H +ATOM 442 H2 HOH A 143 18.910 29.128 13.442 1.00 0.00 H +ATOM 443 O HOH A 144 24.749 25.272 8.353 1.00 0.00 O +ATOM 444 H1 HOH A 144 25.116 24.798 9.099 1.00 0.00 H +ATOM 445 H2 HOH A 144 24.559 26.146 8.694 1.00 0.00 H +ATOM 446 O HOH A 145 17.613 20.016 4.482 1.00 0.00 O +ATOM 447 H1 HOH A 145 17.328 19.652 5.320 1.00 0.00 H +ATOM 448 H2 HOH A 145 17.551 19.284 3.869 1.00 0.00 H +ATOM 449 O HOH A 146 22.539 24.313 10.671 1.00 0.00 O +ATOM 450 H1 HOH A 146 22.235 25.192 10.896 1.00 0.00 H +ATOM 451 H2 HOH A 146 23.493 24.373 10.707 1.00 0.00 H +ATOM 452 O HOH A 147 27.208 27.586 12.948 1.00 0.00 O +ATOM 453 H1 HOH A 147 27.141 26.666 12.693 1.00 0.00 H +ATOM 454 H2 HOH A 147 26.578 27.684 13.662 1.00 0.00 H +ATOM 455 O HOH A 148 21.111 28.187 4.906 1.00 0.00 O +ATOM 456 H1 HOH A 148 21.629 27.384 4.852 1.00 0.00 H +ATOM 457 H2 HOH A 148 20.659 28.125 5.748 1.00 0.00 H +ATOM 458 O HOH A 149 18.595 25.153 11.818 1.00 0.00 O +ATOM 459 H1 HOH A 149 18.237 25.818 12.406 1.00 0.00 H +ATOM 460 H2 HOH A 149 18.301 24.321 12.190 1.00 0.00 H +ATOM 461 O HOH A 150 21.796 25.612 14.702 1.00 0.00 O +ATOM 462 H1 HOH A 150 21.497 25.757 13.805 1.00 0.00 H +ATOM 463 H2 HOH A 150 22.568 25.052 14.610 1.00 0.00 H +ATOM 464 O HOH A 151 27.139 30.408 12.698 1.00 0.00 O +ATOM 465 H1 HOH A 151 27.154 29.477 12.480 1.00 0.00 H +ATOM 466 H2 HOH A 151 26.432 30.494 13.337 1.00 0.00 H +ATOM 467 O HOH A 152 28.880 28.775 5.543 1.00 0.00 O +ATOM 468 H1 HOH A 152 29.233 28.178 4.883 1.00 0.00 H +ATOM 469 H2 HOH A 152 27.997 28.450 5.714 1.00 0.00 H +ATOM 470 O HOH A 153 24.967 29.535 2.950 1.00 0.00 O +ATOM 471 H1 HOH A 153 25.654 30.082 3.331 1.00 0.00 H +ATOM 472 H2 HOH A 153 24.180 30.079 2.985 1.00 0.00 H +ATOM 473 O HOH A 154 24.269 26.540 2.563 1.00 0.00 O +ATOM 474 H1 HOH A 154 24.726 27.350 2.789 1.00 0.00 H +ATOM 475 H2 HOH A 154 23.918 26.222 3.395 1.00 0.00 H +ATOM 476 O HOH A 155 20.171 16.883 3.035 1.00 0.00 O +ATOM 477 H1 HOH A 155 20.042 16.875 3.983 1.00 0.00 H +ATOM 478 H2 HOH A 155 19.347 17.222 2.684 1.00 0.00 H +ATOM 479 O HOH A 156 27.846 30.053 8.510 1.00 0.00 O +ATOM 480 H1 HOH A 156 28.488 29.353 8.623 1.00 0.00 H +ATOM 481 H2 HOH A 156 28.371 30.833 8.329 1.00 0.00 H +ATOM 482 O HOH A 157 28.664 21.135 10.246 1.00 0.00 O +ATOM 483 H1 HOH A 157 29.032 20.314 10.574 1.00 0.00 H +ATOM 484 H2 HOH A 157 27.804 21.195 10.661 1.00 0.00 H +ATOM 485 O HOH A 158 23.999 22.369 2.470 1.00 0.00 O +ATOM 486 H1 HOH A 158 23.290 22.838 2.912 1.00 0.00 H +ATOM 487 H2 HOH A 158 24.283 21.711 3.105 1.00 0.00 H +ATOM 488 O HOH A 159 25.624 23.789 10.470 1.00 0.00 O +ATOM 489 H1 HOH A 159 26.123 24.263 11.135 1.00 0.00 H +ATOM 490 H2 HOH A 159 25.766 22.865 10.677 1.00 0.00 H +ATOM 491 O HOH A 160 28.030 19.094 3.910 1.00 0.00 O +ATOM 492 H1 HOH A 160 27.907 19.113 2.961 1.00 0.00 H +ATOM 493 H2 HOH A 160 28.979 19.142 4.030 1.00 0.00 H +ATOM 494 O HOH A 161 28.440 29.805 15.242 1.00 0.00 O +ATOM 495 H1 HOH A 161 27.833 29.828 14.501 1.00 0.00 H +ATOM 496 H2 HOH A 161 28.135 29.074 15.779 1.00 0.00 H +ATOM 497 O HOH A 162 17.323 26.185 14.238 1.00 0.00 O +ATOM 498 H1 HOH A 162 17.827 25.605 14.810 1.00 0.00 H +ATOM 499 H2 HOH A 162 16.584 26.469 14.776 1.00 0.00 H +ATOM 500 O HOH A 163 24.377 27.592 13.771 1.00 0.00 O +ATOM 501 H1 HOH A 163 23.611 28.160 13.687 1.00 0.00 H +ATOM 502 H2 HOH A 163 24.558 27.299 12.878 1.00 0.00 H +ATOM 503 O HOH A 164 19.355 24.328 15.133 1.00 0.00 O +ATOM 504 H1 HOH A 164 19.396 24.029 16.041 1.00 0.00 H +ATOM 505 H2 HOH A 164 20.210 24.728 14.974 1.00 0.00 H +ATOM 506 O HOH A 165 21.296 22.907 13.100 1.00 0.00 O +ATOM 507 H1 HOH A 165 20.765 22.416 12.473 1.00 0.00 H +ATOM 508 H2 HOH A 165 21.965 23.335 12.566 1.00 0.00 H +ATOM 509 O HOH A 166 30.194 27.374 12.864 1.00 0.00 O +ATOM 510 H1 HOH A 166 30.608 27.528 13.714 1.00 0.00 H +ATOM 511 H2 HOH A 166 29.259 27.499 13.027 1.00 0.00 H +ATOM 512 O HOH A 167 21.783 19.873 13.180 1.00 0.00 O +ATOM 513 H1 HOH A 167 21.689 19.255 12.455 1.00 0.00 H +ATOM 514 H2 HOH A 167 21.203 20.600 12.953 1.00 0.00 H +ATOM 515 O HOH A 168 24.549 18.430 10.213 1.00 0.00 O +ATOM 516 H1 HOH A 168 24.101 18.453 9.367 1.00 0.00 H +ATOM 517 H2 HOH A 168 23.916 18.032 10.810 1.00 0.00 H +ATOM 518 O HOH A 169 24.955 27.326 10.834 1.00 0.00 O +ATOM 519 H1 HOH A 169 25.374 28.169 10.662 1.00 0.00 H +ATOM 520 H2 HOH A 169 24.036 27.463 10.605 1.00 0.00 H +ATOM 521 O HOH A 170 27.292 25.057 12.218 1.00 0.00 O +ATOM 522 H1 HOH A 170 27.411 24.462 12.957 1.00 0.00 H +ATOM 523 H2 HOH A 170 28.151 25.094 11.798 1.00 0.00 H +ATOM 524 O HOH A 171 29.630 25.611 10.794 1.00 0.00 O +ATOM 525 H1 HOH A 171 29.104 26.135 10.191 1.00 0.00 H +ATOM 526 H2 HOH A 171 29.973 26.244 11.425 1.00 0.00 H +ATOM 527 O HOH A 172 24.058 21.600 13.475 1.00 0.00 O +ATOM 528 H1 HOH A 172 24.648 21.291 14.163 1.00 0.00 H +ATOM 529 H2 HOH A 172 23.240 21.128 13.631 1.00 0.00 H +ATOM 530 O HOH A 173 28.878 21.216 13.709 1.00 0.00 O +ATOM 531 H1 HOH A 173 28.189 20.554 13.644 1.00 0.00 H +ATOM 532 H2 HOH A 173 29.598 20.770 14.154 1.00 0.00 H +ATOM 533 O HOH A 174 21.661 30.525 3.172 1.00 0.00 O +ATOM 534 H1 HOH A 174 21.361 30.401 4.072 1.00 0.00 H +ATOM 535 H2 HOH A 174 21.555 29.665 2.764 1.00 0.00 H +ATOM 536 O HOH A 175 17.386 25.573 4.609 1.00 0.00 O +ATOM 537 H1 HOH A 175 16.731 25.304 3.965 1.00 0.00 H +ATOM 538 H2 HOH A 175 18.224 25.463 4.159 1.00 0.00 H +ATOM 539 O HOH A 176 18.424 25.958 9.149 1.00 0.00 O +ATOM 540 H1 HOH A 176 18.791 25.871 10.029 1.00 0.00 H +ATOM 541 H2 HOH A 176 17.855 25.195 9.050 1.00 0.00 H +ATOM 542 O HOH A 177 17.975 22.869 13.055 1.00 0.00 O +ATOM 543 H1 HOH A 177 17.081 22.836 13.394 1.00 0.00 H +ATOM 544 H2 HOH A 177 18.515 23.068 13.820 1.00 0.00 H +ATOM 545 O HOH A 178 18.479 17.144 7.403 1.00 0.00 O +ATOM 546 H1 HOH A 178 19.127 16.594 6.963 1.00 0.00 H +ATOM 547 H2 HOH A 178 18.900 17.398 8.225 1.00 0.00 H +ATOM 548 O HOH A 179 18.233 17.299 10.146 1.00 0.00 O +ATOM 549 H1 HOH A 179 17.884 17.756 10.912 1.00 0.00 H +ATOM 550 H2 HOH A 179 17.901 16.405 10.228 1.00 0.00 H +ATOM 551 O HOH A 180 25.745 18.491 13.668 1.00 0.00 O +ATOM 552 H1 HOH A 180 25.684 19.083 14.417 1.00 0.00 H +ATOM 553 H2 HOH A 180 26.685 18.383 13.523 1.00 0.00 H +ATOM 554 O HOH A 181 28.383 18.148 13.307 1.00 0.00 O +ATOM 555 H1 HOH A 181 28.997 18.465 12.645 1.00 0.00 H +ATOM 556 H2 HOH A 181 28.928 17.662 13.927 1.00 0.00 H +ATOM 557 O HOH A 182 29.123 16.711 9.634 1.00 0.00 O +ATOM 558 H1 HOH A 182 28.249 17.044 9.431 1.00 0.00 H +ATOM 559 H2 HOH A 182 29.014 16.238 10.459 1.00 0.00 H +ATOM 560 O HOH A 183 30.031 18.918 11.018 1.00 0.00 O +ATOM 561 H1 HOH A 183 29.702 18.103 10.638 1.00 0.00 H +ATOM 562 H2 HOH A 183 30.979 18.875 10.895 1.00 0.00 H +ATOM 563 O HOH A 184 26.871 17.628 8.573 1.00 0.00 O +ATOM 564 H1 HOH A 184 26.088 18.102 8.853 1.00 0.00 H +ATOM 565 H2 HOH A 184 26.577 16.723 8.465 1.00 0.00 H +ATOM 566 O HOH A 185 24.756 20.046 4.085 1.00 0.00 O +ATOM 567 H1 HOH A 185 23.944 19.672 3.745 1.00 0.00 H +ATOM 568 H2 HOH A 185 25.260 19.291 4.387 1.00 0.00 H +ATOM 569 O HOH A 186 29.259 16.711 5.323 1.00 0.00 O +ATOM 570 H1 HOH A 186 29.862 17.283 5.798 1.00 0.00 H +ATOM 571 H2 HOH A 186 28.518 17.275 5.101 1.00 0.00 H +ATOM 572 O HOH A 187 22.781 18.196 2.689 1.00 0.00 O +ATOM 573 H1 HOH A 187 22.151 17.495 2.856 1.00 0.00 H +ATOM 574 H2 HOH A 187 22.242 18.957 2.473 1.00 0.00 H +ATOM 575 O HOH A 188 22.907 17.475 15.125 1.00 0.00 O +ATOM 576 H1 HOH A 188 22.625 17.978 14.361 1.00 0.00 H +ATOM 577 H2 HOH A 188 23.289 16.677 14.759 1.00 0.00 H +ATOM 578 O HOH A 189 29.508 16.890 15.703 1.00 0.00 O +ATOM 579 H1 HOH A 189 29.395 17.210 16.598 1.00 0.00 H +ATOM 580 H2 HOH A 189 30.325 17.291 15.406 1.00 0.00 H +ATOM 581 O HOH A 190 28.414 6.135 23.615 1.00 0.00 O +ATOM 582 H1 HOH A 190 28.334 5.221 23.344 1.00 0.00 H +ATOM 583 H2 HOH A 190 28.001 6.632 22.909 1.00 0.00 H +ATOM 584 O HOH A 191 26.546 7.913 25.496 1.00 0.00 O +ATOM 585 H1 HOH A 191 25.770 7.433 25.786 1.00 0.00 H +ATOM 586 H2 HOH A 191 27.197 7.234 25.321 1.00 0.00 H +ATOM 587 O HOH A 192 20.563 8.225 26.373 1.00 0.00 O +ATOM 588 H1 HOH A 192 19.731 7.970 26.773 1.00 0.00 H +ATOM 589 H2 HOH A 192 21.171 8.296 27.109 1.00 0.00 H +ATOM 590 O HOH A 193 20.543 12.259 26.569 1.00 0.00 O +ATOM 591 H1 HOH A 193 20.845 11.369 26.390 1.00 0.00 H +ATOM 592 H2 HOH A 193 21.287 12.816 26.341 1.00 0.00 H +ATOM 593 O HOH A 194 18.972 3.185 20.158 1.00 0.00 O +ATOM 594 H1 HOH A 194 18.083 3.527 20.056 1.00 0.00 H +ATOM 595 H2 HOH A 194 19.256 2.985 19.266 1.00 0.00 H +ATOM 596 O HOH A 195 16.935 5.786 26.042 1.00 0.00 O +ATOM 597 H1 HOH A 195 17.507 5.018 26.042 1.00 0.00 H +ATOM 598 H2 HOH A 195 16.935 6.085 25.132 1.00 0.00 H +ATOM 599 O HOH A 196 26.793 14.605 23.896 1.00 0.00 O +ATOM 600 H1 HOH A 196 26.174 15.061 23.326 1.00 0.00 H +ATOM 601 H2 HOH A 196 27.648 14.760 23.495 1.00 0.00 H +ATOM 602 O HOH A 197 25.987 10.589 25.503 1.00 0.00 O +ATOM 603 H1 HOH A 197 25.918 9.648 25.342 1.00 0.00 H +ATOM 604 H2 HOH A 197 26.749 10.679 26.075 1.00 0.00 H +ATOM 605 O HOH A 198 27.017 3.396 25.730 1.00 0.00 O +ATOM 606 H1 HOH A 198 27.394 2.523 25.617 1.00 0.00 H +ATOM 607 H2 HOH A 198 26.919 3.732 24.839 1.00 0.00 H +ATOM 608 O HOH A 199 21.148 1.768 21.191 1.00 0.00 O +ATOM 609 H1 HOH A 199 21.255 2.669 21.498 1.00 0.00 H +ATOM 610 H2 HOH A 199 20.237 1.720 20.901 1.00 0.00 H +ATOM 611 O HOH A 200 18.796 3.690 26.437 1.00 0.00 O +ATOM 612 H1 HOH A 200 19.477 3.954 27.055 1.00 0.00 H +ATOM 613 H2 HOH A 200 18.481 2.850 26.771 1.00 0.00 H +ATOM 614 O HOH A 201 22.989 4.737 25.524 1.00 0.00 O +ATOM 615 H1 HOH A 201 23.496 5.235 26.165 1.00 0.00 H +ATOM 616 H2 HOH A 201 23.520 3.960 25.348 1.00 0.00 H +ATOM 617 O HOH A 202 27.659 9.489 21.289 1.00 0.00 O +ATOM 618 H1 HOH A 202 27.041 9.954 20.726 1.00 0.00 H +ATOM 619 H2 HOH A 202 28.172 10.181 21.706 1.00 0.00 H +ATOM 620 O HOH A 203 22.523 9.016 27.968 1.00 0.00 O +ATOM 621 H1 HOH A 203 22.189 9.643 28.610 1.00 0.00 H +ATOM 622 H2 HOH A 203 22.699 9.542 27.188 1.00 0.00 H +ATOM 623 O HOH A 204 21.734 10.984 29.783 1.00 0.00 O +ATOM 624 H1 HOH A 204 22.352 11.659 29.501 1.00 0.00 H +ATOM 625 H2 HOH A 204 20.874 11.393 29.691 1.00 0.00 H +ATOM 626 O HOH A 205 30.188 14.293 26.413 1.00 0.00 O +ATOM 627 H1 HOH A 205 30.201 13.889 25.545 1.00 0.00 H +ATOM 628 H2 HOH A 205 29.636 15.067 26.309 1.00 0.00 H +ATOM 629 O HOH A 206 29.587 9.196 27.741 1.00 0.00 O +ATOM 630 H1 HOH A 206 30.003 8.982 26.906 1.00 0.00 H +ATOM 631 H2 HOH A 206 30.311 9.453 28.312 1.00 0.00 H +ATOM 632 O HOH A 207 27.025 6.641 20.858 1.00 0.00 O +ATOM 633 H1 HOH A 207 26.098 6.575 21.087 1.00 0.00 H +ATOM 634 H2 HOH A 207 27.177 7.579 20.743 1.00 0.00 H +ATOM 635 O HOH A 208 27.012 2.913 17.855 1.00 0.00 O +ATOM 636 H1 HOH A 208 26.072 3.074 17.940 1.00 0.00 H +ATOM 637 H2 HOH A 208 27.330 3.631 17.308 1.00 0.00 H +ATOM 638 O HOH A 209 31.054 8.203 21.361 1.00 0.00 O +ATOM 639 H1 HOH A 209 30.436 7.865 20.714 1.00 0.00 H +ATOM 640 H2 HOH A 209 31.037 7.559 22.069 1.00 0.00 H +ATOM 641 O HOH A 210 30.497 4.381 28.778 1.00 0.00 O +ATOM 642 H1 HOH A 210 30.084 5.207 29.032 1.00 0.00 H +ATOM 643 H2 HOH A 210 29.765 3.796 28.586 1.00 0.00 H +ATOM 644 O HOH A 211 22.630 7.167 23.640 1.00 0.00 O +ATOM 645 H1 HOH A 211 22.226 6.455 23.144 1.00 0.00 H +ATOM 646 H2 HOH A 211 22.717 6.823 24.529 1.00 0.00 H +ATOM 647 O HOH A 212 23.098 10.854 25.804 1.00 0.00 O +ATOM 648 H1 HOH A 212 22.801 10.249 25.125 1.00 0.00 H +ATOM 649 H2 HOH A 212 24.048 10.892 25.693 1.00 0.00 H +ATOM 650 O HOH A 213 21.343 3.942 27.420 1.00 0.00 O +ATOM 651 H1 HOH A 213 21.895 4.051 26.645 1.00 0.00 H +ATOM 652 H2 HOH A 213 21.858 4.315 28.135 1.00 0.00 H +ATOM 653 O HOH A 214 29.231 7.442 18.369 1.00 0.00 O +ATOM 654 H1 HOH A 214 29.670 6.604 18.222 1.00 0.00 H +ATOM 655 H2 HOH A 214 29.944 8.075 18.455 1.00 0.00 H +ATOM 656 O HOH A 215 27.340 12.381 22.337 1.00 0.00 O +ATOM 657 H1 HOH A 215 27.780 13.124 21.922 1.00 0.00 H +ATOM 658 H2 HOH A 215 27.279 12.624 23.261 1.00 0.00 H +ATOM 659 O HOH A 216 19.331 6.062 21.140 1.00 0.00 O +ATOM 660 H1 HOH A 216 19.211 6.788 20.529 1.00 0.00 H +ATOM 661 H2 HOH A 216 19.021 5.292 20.663 1.00 0.00 H +ATOM 662 O HOH A 217 16.969 9.233 26.947 1.00 0.00 O +ATOM 663 H1 HOH A 217 17.047 9.368 26.003 1.00 0.00 H +ATOM 664 H2 HOH A 217 17.583 8.525 27.140 1.00 0.00 H +ATOM 665 O HOH A 218 18.214 10.933 23.358 1.00 0.00 O +ATOM 666 H1 HOH A 218 17.807 11.075 22.503 1.00 0.00 H +ATOM 667 H2 HOH A 218 19.105 10.649 23.155 1.00 0.00 H +ATOM 668 O HOH A 219 30.007 15.368 19.693 1.00 0.00 O +ATOM 669 H1 HOH A 219 29.848 15.078 20.591 1.00 0.00 H +ATOM 670 H2 HOH A 219 29.842 14.592 19.158 1.00 0.00 H +ATOM 671 O HOH A 220 22.486 15.148 21.470 1.00 0.00 O +ATOM 672 H1 HOH A 220 22.310 14.232 21.257 1.00 0.00 H +ATOM 673 H2 HOH A 220 21.632 15.507 21.710 1.00 0.00 H +ATOM 674 O HOH A 221 29.710 12.877 18.253 1.00 0.00 O +ATOM 675 H1 HOH A 221 29.017 12.875 17.593 1.00 0.00 H +ATOM 676 H2 HOH A 221 30.452 12.453 17.822 1.00 0.00 H +ATOM 677 O HOH A 222 29.275 14.503 22.328 1.00 0.00 O +ATOM 678 H1 HOH A 222 29.731 13.722 22.642 1.00 0.00 H +ATOM 679 H2 HOH A 222 29.614 15.214 22.872 1.00 0.00 H +ATOM 680 O HOH A 223 17.025 10.275 29.487 1.00 0.00 O +ATOM 681 H1 HOH A 223 17.188 9.805 28.669 1.00 0.00 H +ATOM 682 H2 HOH A 223 17.490 9.767 30.152 1.00 0.00 H +ATOM 683 O HOH A 224 21.589 4.529 22.251 1.00 0.00 O +ATOM 684 H1 HOH A 224 21.363 4.312 23.156 1.00 0.00 H +ATOM 685 H2 HOH A 224 20.808 4.962 21.906 1.00 0.00 H +ATOM 686 O HOH A 225 28.818 4.535 20.850 1.00 0.00 O +ATOM 687 H1 HOH A 225 28.219 5.259 20.666 1.00 0.00 H +ATOM 688 H2 HOH A 225 29.366 4.473 20.068 1.00 0.00 H +ATOM 689 O HOH A 226 27.425 3.171 22.880 1.00 0.00 O +ATOM 690 H1 HOH A 226 27.818 3.489 22.067 1.00 0.00 H +ATOM 691 H2 HOH A 226 27.787 2.293 22.995 1.00 0.00 H +ATOM 692 O HOH A 227 16.648 3.704 16.314 1.00 0.00 O +ATOM 693 H1 HOH A 227 16.566 4.647 16.455 1.00 0.00 H +ATOM 694 H2 HOH A 227 16.297 3.561 15.435 1.00 0.00 H +ATOM 695 O HOH A 228 28.010 5.762 26.975 1.00 0.00 O +ATOM 696 H1 HOH A 228 27.278 6.271 27.324 1.00 0.00 H +ATOM 697 H2 HOH A 228 27.613 4.945 26.674 1.00 0.00 H +ATOM 698 O HOH A 229 24.448 2.437 25.381 1.00 0.00 O +ATOM 699 H1 HOH A 229 24.452 1.996 24.531 1.00 0.00 H +ATOM 700 H2 HOH A 229 25.343 2.759 25.488 1.00 0.00 H +ATOM 701 O HOH A 230 20.298 2.320 24.340 1.00 0.00 O +ATOM 702 H1 HOH A 230 19.958 2.798 25.097 1.00 0.00 H +ATOM 703 H2 HOH A 230 19.536 1.867 23.980 1.00 0.00 H +ATOM 704 O HOH A 231 24.510 3.439 18.371 1.00 0.00 O +ATOM 705 H1 HOH A 231 24.631 3.397 19.320 1.00 0.00 H +ATOM 706 H2 HOH A 231 24.125 4.301 18.216 1.00 0.00 H +ATOM 707 O HOH A 232 23.522 5.749 17.770 1.00 0.00 O +ATOM 708 H1 HOH A 232 22.954 5.301 17.143 1.00 0.00 H +ATOM 709 H2 HOH A 232 24.231 6.108 17.236 1.00 0.00 H +ATOM 710 O HOH A 233 24.749 6.498 27.127 1.00 0.00 O +ATOM 711 H1 HOH A 233 25.116 6.023 27.873 1.00 0.00 H +ATOM 712 H2 HOH A 233 24.559 7.372 27.468 1.00 0.00 H +ATOM 713 O HOH A 234 22.539 5.538 29.446 1.00 0.00 O +ATOM 714 H1 HOH A 234 22.235 6.418 29.671 1.00 0.00 H +ATOM 715 H2 HOH A 234 23.493 5.598 29.481 1.00 0.00 H +ATOM 716 O HOH A 235 21.067 9.745 20.042 1.00 0.00 O +ATOM 717 H1 HOH A 235 20.293 9.204 19.882 1.00 0.00 H +ATOM 718 H2 HOH A 235 21.796 9.225 19.704 1.00 0.00 H +ATOM 719 O HOH A 236 30.002 4.507 18.274 1.00 0.00 O +ATOM 720 H1 HOH A 236 30.890 4.819 18.099 1.00 0.00 H +ATOM 721 H2 HOH A 236 29.972 3.634 17.882 1.00 0.00 H +ATOM 722 O HOH A 237 21.111 9.413 23.680 1.00 0.00 O +ATOM 723 H1 HOH A 237 21.629 8.609 23.626 1.00 0.00 H +ATOM 724 H2 HOH A 237 20.659 9.351 24.522 1.00 0.00 H +ATOM 725 O HOH A 238 25.998 10.679 18.953 1.00 0.00 O +ATOM 726 H1 HOH A 238 26.339 11.423 18.457 1.00 0.00 H +ATOM 727 H2 HOH A 238 25.169 10.992 19.315 1.00 0.00 H +ATOM 728 O HOH A 239 28.880 10.001 24.318 1.00 0.00 O +ATOM 729 H1 HOH A 239 29.233 9.404 23.658 1.00 0.00 H +ATOM 730 H2 HOH A 239 27.997 9.675 24.488 1.00 0.00 H +ATOM 731 O HOH A 240 24.967 10.761 21.725 1.00 0.00 O +ATOM 732 H1 HOH A 240 25.654 11.308 22.105 1.00 0.00 H +ATOM 733 H2 HOH A 240 24.180 11.305 21.760 1.00 0.00 H +ATOM 734 O HOH A 241 17.106 6.378 17.216 1.00 0.00 O +ATOM 735 H1 HOH A 241 17.975 6.660 17.500 1.00 0.00 H +ATOM 736 H2 HOH A 241 16.615 7.191 17.101 1.00 0.00 H +ATOM 737 O HOH A 242 24.269 7.765 21.337 1.00 0.00 O +ATOM 738 H1 HOH A 242 24.726 8.576 21.563 1.00 0.00 H +ATOM 739 H2 HOH A 242 23.918 7.447 22.169 1.00 0.00 H +ATOM 740 O HOH A 243 26.573 13.276 28.566 1.00 0.00 O +ATOM 741 H1 HOH A 243 27.217 13.482 29.244 1.00 0.00 H +ATOM 742 H2 HOH A 243 26.936 12.515 28.113 1.00 0.00 H +ATOM 743 O HOH A 244 27.846 11.279 27.284 1.00 0.00 O +ATOM 744 H1 HOH A 244 28.488 10.578 27.397 1.00 0.00 H +ATOM 745 H2 HOH A 244 28.371 12.059 27.104 1.00 0.00 H +ATOM 746 O HOH A 245 23.490 12.974 18.600 1.00 0.00 O +ATOM 747 H1 HOH A 245 23.481 13.707 17.984 1.00 0.00 H +ATOM 748 H2 HOH A 245 22.570 12.727 18.692 1.00 0.00 H +ATOM 749 O HOH A 246 19.091 8.195 19.344 1.00 0.00 O +ATOM 750 H1 HOH A 246 18.483 8.935 19.354 1.00 0.00 H +ATOM 751 H2 HOH A 246 19.566 8.285 18.518 1.00 0.00 H +ATOM 752 O HOH A 247 28.664 2.360 29.020 1.00 0.00 O +ATOM 753 H1 HOH A 247 29.032 1.540 29.348 1.00 0.00 H +ATOM 754 H2 HOH A 247 27.804 2.420 29.436 1.00 0.00 H +ATOM 755 O HOH A 248 26.476 13.037 17.262 1.00 0.00 O +ATOM 756 H1 HOH A 248 26.577 12.833 16.333 1.00 0.00 H +ATOM 757 H2 HOH A 248 25.576 12.782 17.467 1.00 0.00 H +ATOM 758 O HOH A 249 23.999 3.595 21.245 1.00 0.00 O +ATOM 759 H1 HOH A 249 23.290 4.063 21.686 1.00 0.00 H +ATOM 760 H2 HOH A 249 24.283 2.937 21.879 1.00 0.00 H +ATOM 761 O HOH A 250 25.624 5.014 29.244 1.00 0.00 O +ATOM 762 H1 HOH A 250 26.123 5.489 29.909 1.00 0.00 H +ATOM 763 H2 HOH A 250 25.766 4.091 29.451 1.00 0.00 H +ATOM 764 O HOH A 251 25.118 15.555 21.957 1.00 0.00 O +ATOM 765 H1 HOH A 251 25.372 15.517 21.035 1.00 0.00 H +ATOM 766 H2 HOH A 251 24.169 15.429 21.950 1.00 0.00 H +ATOM 767 O HOH A 252 22.202 1.903 18.620 1.00 0.00 O +ATOM 768 H1 HOH A 252 23.051 2.340 18.554 1.00 0.00 H +ATOM 769 H2 HOH A 252 21.835 2.215 19.447 1.00 0.00 H +ATOM 770 O HOH A 253 21.101 8.156 17.093 1.00 0.00 O +ATOM 771 H1 HOH A 253 21.867 8.044 17.656 1.00 0.00 H +ATOM 772 H2 HOH A 253 21.179 7.460 16.441 1.00 0.00 H +ATOM 773 O HOH A 254 19.796 5.589 17.777 1.00 0.00 O +ATOM 774 H1 HOH A 254 19.876 4.642 17.888 1.00 0.00 H +ATOM 775 H2 HOH A 254 20.688 5.920 17.883 1.00 0.00 H +ATOM 776 O HOH A 255 20.597 15.738 24.880 1.00 0.00 O +ATOM 777 H1 HOH A 255 21.334 15.190 25.151 1.00 0.00 H +ATOM 778 H2 HOH A 255 20.981 16.604 24.741 1.00 0.00 H +ATOM 779 O HOH A 256 17.482 11.806 20.754 1.00 0.00 O +ATOM 780 H1 HOH A 256 16.556 12.048 20.745 1.00 0.00 H +ATOM 781 H2 HOH A 256 17.947 12.633 20.633 1.00 0.00 H +ATOM 782 O HOH A 257 23.708 14.911 16.703 1.00 0.00 O +ATOM 783 H1 HOH A 257 24.500 15.200 16.251 1.00 0.00 H +ATOM 784 H2 HOH A 257 23.188 14.481 16.024 1.00 0.00 H +ATOM 785 O HOH A 258 24.225 10.132 16.567 1.00 0.00 O +ATOM 786 H1 HOH A 258 24.120 9.517 17.293 1.00 0.00 H +ATOM 787 H2 HOH A 258 24.058 9.608 15.783 1.00 0.00 H +ATOM 788 O HOH A 259 27.466 9.194 17.171 1.00 0.00 O +ATOM 789 H1 HOH A 259 26.917 9.641 17.815 1.00 0.00 H +ATOM 790 H2 HOH A 259 28.087 8.689 17.695 1.00 0.00 H +ATOM 791 O HOH A 260 23.133 8.153 19.068 1.00 0.00 O +ATOM 792 H1 HOH A 260 23.555 7.987 19.911 1.00 0.00 H +ATOM 793 H2 HOH A 260 23.258 7.343 18.573 1.00 0.00 H +ATOM 794 O HOH A 261 25.646 7.177 16.315 1.00 0.00 O +ATOM 795 H1 HOH A 261 26.166 6.462 15.949 1.00 0.00 H +ATOM 796 H2 HOH A 261 26.293 7.815 16.615 1.00 0.00 H +ATOM 797 O HOH A 262 24.955 8.551 29.608 1.00 0.00 O +ATOM 798 H1 HOH A 262 25.374 9.395 29.436 1.00 0.00 H +ATOM 799 H2 HOH A 262 24.036 8.689 29.379 1.00 0.00 H +ATOM 800 O HOH A 263 29.630 6.837 29.568 1.00 0.00 O +ATOM 801 H1 HOH A 263 29.104 7.361 28.965 1.00 0.00 H +ATOM 802 H2 HOH A 263 29.973 7.470 30.199 1.00 0.00 H +ATOM 803 O HOH A 264 22.029 4.226 16.013 1.00 0.00 O +ATOM 804 H1 HOH A 264 21.828 3.363 16.375 1.00 0.00 H +ATOM 805 H2 HOH A 264 21.858 4.139 15.076 1.00 0.00 H +ATOM 806 O HOH A 265 26.211 15.258 18.605 1.00 0.00 O +ATOM 807 H1 HOH A 265 27.106 15.596 18.627 1.00 0.00 H +ATOM 808 H2 HOH A 265 26.242 14.536 17.978 1.00 0.00 H +ATOM 809 O HOH A 266 19.850 10.630 16.834 1.00 0.00 O +ATOM 810 H1 HOH A 266 20.288 11.173 17.490 1.00 0.00 H +ATOM 811 H2 HOH A 266 20.335 9.805 16.844 1.00 0.00 H +ATOM 812 O HOH A 267 17.065 13.419 24.286 1.00 0.00 O +ATOM 813 H1 HOH A 267 17.395 12.551 24.054 1.00 0.00 H +ATOM 814 H2 HOH A 267 17.494 13.625 25.117 1.00 0.00 H +ATOM 815 O HOH A 268 21.661 11.750 21.946 1.00 0.00 O +ATOM 816 H1 HOH A 268 21.361 11.627 22.847 1.00 0.00 H +ATOM 817 H2 HOH A 268 21.555 10.891 21.538 1.00 0.00 H +ATOM 818 O HOH A 269 17.554 14.286 27.024 1.00 0.00 O +ATOM 819 H1 HOH A 269 17.117 14.467 27.857 1.00 0.00 H +ATOM 820 H2 HOH A 269 18.122 15.044 26.883 1.00 0.00 H +ATOM 821 O HOH A 270 17.386 6.798 23.383 1.00 0.00 O +ATOM 822 H1 HOH A 270 16.731 6.530 22.739 1.00 0.00 H +ATOM 823 H2 HOH A 270 18.224 6.689 22.933 1.00 0.00 H +ATOM 824 O HOH A 271 18.424 7.184 27.924 1.00 0.00 O +ATOM 825 H1 HOH A 271 18.791 7.096 28.803 1.00 0.00 H +ATOM 826 H2 HOH A 271 17.855 6.420 27.824 1.00 0.00 H +ATOM 827 O HOH A 272 16.600 4.008 19.326 1.00 0.00 O +ATOM 828 H1 HOH A 272 15.697 4.271 19.151 1.00 0.00 H +ATOM 829 H2 HOH A 272 17.084 4.279 18.546 1.00 0.00 H +ATOM 830 O HOH A 273 19.143 3.065 17.235 1.00 0.00 O +ATOM 831 H1 HOH A 273 19.852 2.643 16.750 1.00 0.00 H +ATOM 832 H2 HOH A 273 18.427 3.132 16.604 1.00 0.00 H +ATOM 833 O HOH A 274 23.540 13.253 28.687 1.00 0.00 O +ATOM 834 H1 HOH A 274 23.299 13.520 27.800 1.00 0.00 H +ATOM 835 H2 HOH A 274 24.480 13.424 28.742 1.00 0.00 H +ATOM 836 O HOH A 275 19.309 12.009 29.156 1.00 0.00 O +ATOM 837 H1 HOH A 275 18.583 11.390 29.089 1.00 0.00 H +ATOM 838 H2 HOH A 275 19.370 12.403 28.286 1.00 0.00 H +ATOM 839 O HOH A 276 22.914 14.224 25.941 1.00 0.00 O +ATOM 840 H1 HOH A 276 23.430 13.612 25.416 1.00 0.00 H +ATOM 841 H2 HOH A 276 23.563 14.726 26.432 1.00 0.00 H +ATOM 842 O HOH A 277 25.653 15.114 26.768 1.00 0.00 O +ATOM 843 H1 HOH A 277 25.941 14.860 25.891 1.00 0.00 H +ATOM 844 H2 HOH A 277 26.166 14.562 27.359 1.00 0.00 H +ATOM 845 O HOH A 278 17.592 15.326 22.366 1.00 0.00 O +ATOM 846 H1 HOH A 278 17.424 14.694 23.064 1.00 0.00 H +ATOM 847 H2 HOH A 278 16.726 15.532 22.015 1.00 0.00 H +ATOM 848 O HOH A 279 19.198 14.020 19.811 1.00 0.00 O +ATOM 849 H1 HOH A 279 18.673 14.401 19.107 1.00 0.00 H +ATOM 850 H2 HOH A 279 19.123 14.645 20.532 1.00 0.00 H +ATOM 851 O HOH A 280 21.798 15.968 18.686 1.00 0.00 O +ATOM 852 H1 HOH A 280 22.530 15.684 18.138 1.00 0.00 H +ATOM 853 H2 HOH A 280 22.057 15.729 19.576 1.00 0.00 H +ATOM 854 O HOH A 281 20.959 12.085 18.690 1.00 0.00 O +ATOM 855 H1 HOH A 281 20.330 12.553 19.239 1.00 0.00 H +ATOM 856 H2 HOH A 281 21.074 11.239 19.125 1.00 0.00 H +ATOM 857 O HOH A 282 28.414 6.135 4.841 1.00 0.00 O +ATOM 858 H1 HOH A 282 28.334 5.221 4.570 1.00 0.00 H +ATOM 859 H2 HOH A 282 28.001 6.632 4.135 1.00 0.00 H +ATOM 860 O HOH A 283 26.546 7.913 6.721 1.00 0.00 O +ATOM 861 H1 HOH A 283 25.770 7.433 7.011 1.00 0.00 H +ATOM 862 H2 HOH A 283 27.197 7.234 6.547 1.00 0.00 H +ATOM 863 O HOH A 284 20.563 8.225 7.599 1.00 0.00 O +ATOM 864 H1 HOH A 284 19.731 7.970 7.999 1.00 0.00 H +ATOM 865 H2 HOH A 284 21.171 8.296 8.335 1.00 0.00 H +ATOM 866 O HOH A 285 20.543 12.259 7.795 1.00 0.00 O +ATOM 867 H1 HOH A 285 20.845 11.369 7.616 1.00 0.00 H +ATOM 868 H2 HOH A 285 21.287 12.816 7.567 1.00 0.00 H +ATOM 869 O HOH A 286 16.935 5.786 7.267 1.00 0.00 O +ATOM 870 H1 HOH A 286 17.507 5.018 7.268 1.00 0.00 H +ATOM 871 H2 HOH A 286 16.935 6.085 6.358 1.00 0.00 H +ATOM 872 O HOH A 287 26.793 14.605 5.122 1.00 0.00 O +ATOM 873 H1 HOH A 287 26.174 15.061 4.551 1.00 0.00 H +ATOM 874 H2 HOH A 287 27.648 14.760 4.721 1.00 0.00 H +ATOM 875 O HOH A 288 25.987 10.589 6.728 1.00 0.00 O +ATOM 876 H1 HOH A 288 25.918 9.648 6.567 1.00 0.00 H +ATOM 877 H2 HOH A 288 26.749 10.679 7.301 1.00 0.00 H +ATOM 878 O HOH A 289 27.017 3.396 6.955 1.00 0.00 O +ATOM 879 H1 HOH A 289 27.394 2.523 6.843 1.00 0.00 H +ATOM 880 H2 HOH A 289 26.919 3.732 6.064 1.00 0.00 H +ATOM 881 O HOH A 290 21.148 1.768 2.417 1.00 0.00 O +ATOM 882 H1 HOH A 290 21.255 2.669 2.724 1.00 0.00 H +ATOM 883 H2 HOH A 290 20.237 1.720 2.127 1.00 0.00 H +ATOM 884 O HOH A 291 18.796 3.690 7.662 1.00 0.00 O +ATOM 885 H1 HOH A 291 19.477 3.954 8.281 1.00 0.00 H +ATOM 886 H2 HOH A 291 18.481 2.850 7.996 1.00 0.00 H +ATOM 887 O HOH A 292 22.989 4.737 6.750 1.00 0.00 O +ATOM 888 H1 HOH A 292 23.496 5.235 7.390 1.00 0.00 H +ATOM 889 H2 HOH A 292 23.520 3.960 6.574 1.00 0.00 H +ATOM 890 O HOH A 293 27.659 9.489 2.515 1.00 0.00 O +ATOM 891 H1 HOH A 293 27.041 9.954 1.951 1.00 0.00 H +ATOM 892 H2 HOH A 293 28.172 10.181 2.932 1.00 0.00 H +ATOM 893 O HOH A 294 22.523 9.016 9.193 1.00 0.00 O +ATOM 894 H1 HOH A 294 22.189 9.643 9.835 1.00 0.00 H +ATOM 895 H2 HOH A 294 22.699 9.542 8.414 1.00 0.00 H +ATOM 896 O HOH A 295 21.734 10.984 11.008 1.00 0.00 O +ATOM 897 H1 HOH A 295 22.352 11.659 10.727 1.00 0.00 H +ATOM 898 H2 HOH A 295 20.874 11.393 10.917 1.00 0.00 H +ATOM 899 O HOH A 296 30.188 14.293 7.638 1.00 0.00 O +ATOM 900 H1 HOH A 296 30.201 13.889 6.770 1.00 0.00 H +ATOM 901 H2 HOH A 296 29.636 15.067 7.534 1.00 0.00 H +ATOM 902 O HOH A 297 29.587 9.196 8.967 1.00 0.00 O +ATOM 903 H1 HOH A 297 30.003 8.982 8.132 1.00 0.00 H +ATOM 904 H2 HOH A 297 30.311 9.453 9.537 1.00 0.00 H +ATOM 905 O HOH A 298 27.025 6.641 2.084 1.00 0.00 O +ATOM 906 H1 HOH A 298 26.098 6.575 2.312 1.00 0.00 H +ATOM 907 H2 HOH A 298 27.177 7.579 1.969 1.00 0.00 H +ATOM 908 O HOH A 299 31.054 8.203 2.587 1.00 0.00 O +ATOM 909 H1 HOH A 299 30.436 7.865 1.940 1.00 0.00 H +ATOM 910 H2 HOH A 299 31.037 7.559 3.295 1.00 0.00 H +ATOM 911 O HOH A 300 30.497 4.381 10.004 1.00 0.00 O +ATOM 912 H1 HOH A 300 30.084 5.207 10.258 1.00 0.00 H +ATOM 913 H2 HOH A 300 29.765 3.796 9.811 1.00 0.00 H +ATOM 914 O HOH A 301 22.630 7.167 4.865 1.00 0.00 O +ATOM 915 H1 HOH A 301 22.226 6.455 4.370 1.00 0.00 H +ATOM 916 H2 HOH A 301 22.717 6.823 5.754 1.00 0.00 H +ATOM 917 O HOH A 302 23.098 10.854 7.029 1.00 0.00 O +ATOM 918 H1 HOH A 302 22.801 10.249 6.350 1.00 0.00 H +ATOM 919 H2 HOH A 302 24.048 10.892 6.918 1.00 0.00 H +ATOM 920 O HOH A 303 21.343 3.942 8.645 1.00 0.00 O +ATOM 921 H1 HOH A 303 21.895 4.051 7.871 1.00 0.00 H +ATOM 922 H2 HOH A 303 21.858 4.315 9.361 1.00 0.00 H +ATOM 923 O HOH A 304 22.190 10.592 13.680 1.00 0.00 O +ATOM 924 H1 HOH A 304 21.293 10.816 13.928 1.00 0.00 H +ATOM 925 H2 HOH A 304 22.216 10.716 12.731 1.00 0.00 H +ATOM 926 O HOH A 305 21.017 7.464 12.256 1.00 0.00 O +ATOM 927 H1 HOH A 305 20.878 8.336 12.625 1.00 0.00 H +ATOM 928 H2 HOH A 305 20.136 7.121 12.111 1.00 0.00 H +ATOM 929 O HOH A 306 27.340 12.381 3.562 1.00 0.00 O +ATOM 930 H1 HOH A 306 27.780 13.124 3.148 1.00 0.00 H +ATOM 931 H2 HOH A 306 27.279 12.624 4.486 1.00 0.00 H +ATOM 932 O HOH A 307 22.815 13.406 14.464 1.00 0.00 O +ATOM 933 H1 HOH A 307 22.787 13.810 13.597 1.00 0.00 H +ATOM 934 H2 HOH A 307 22.652 12.477 14.302 1.00 0.00 H +ATOM 935 O HOH A 308 19.331 6.062 2.366 1.00 0.00 O +ATOM 936 H1 HOH A 308 19.211 6.788 1.754 1.00 0.00 H +ATOM 937 H2 HOH A 308 19.021 5.292 1.889 1.00 0.00 H +ATOM 938 O HOH A 309 16.969 9.233 8.173 1.00 0.00 O +ATOM 939 H1 HOH A 309 17.047 9.368 7.229 1.00 0.00 H +ATOM 940 H2 HOH A 309 17.583 8.525 8.366 1.00 0.00 H +ATOM 941 O HOH A 310 18.214 10.933 4.584 1.00 0.00 O +ATOM 942 H1 HOH A 310 17.807 11.075 3.729 1.00 0.00 H +ATOM 943 H2 HOH A 310 19.105 10.649 4.381 1.00 0.00 H +ATOM 944 O HOH A 311 28.032 15.083 11.490 1.00 0.00 O +ATOM 945 H1 HOH A 311 28.546 14.993 12.293 1.00 0.00 H +ATOM 946 H2 HOH A 311 27.189 15.429 11.783 1.00 0.00 H +ATOM 947 O HOH A 312 22.486 15.148 2.696 1.00 0.00 O +ATOM 948 H1 HOH A 312 22.310 14.232 2.483 1.00 0.00 H +ATOM 949 H2 HOH A 312 21.632 15.507 2.936 1.00 0.00 H +ATOM 950 O HOH A 313 29.275 14.503 3.553 1.00 0.00 O +ATOM 951 H1 HOH A 313 29.731 13.722 3.867 1.00 0.00 H +ATOM 952 H2 HOH A 313 29.614 15.214 4.098 1.00 0.00 H +ATOM 953 O HOH A 314 17.025 10.275 10.712 1.00 0.00 O +ATOM 954 H1 HOH A 314 17.188 9.805 9.894 1.00 0.00 H +ATOM 955 H2 HOH A 314 17.490 9.767 11.377 1.00 0.00 H +ATOM 956 O HOH A 315 31.085 3.493 12.482 1.00 0.00 O +ATOM 957 H1 HOH A 315 30.234 3.194 12.803 1.00 0.00 H +ATOM 958 H2 HOH A 315 30.925 3.737 11.570 1.00 0.00 H +ATOM 959 O HOH A 316 28.180 4.993 14.582 1.00 0.00 O +ATOM 960 H1 HOH A 316 28.505 4.160 14.242 1.00 0.00 H +ATOM 961 H2 HOH A 316 28.968 5.516 14.729 1.00 0.00 H +ATOM 962 O HOH A 317 21.589 4.529 3.477 1.00 0.00 O +ATOM 963 H1 HOH A 317 21.363 4.312 4.381 1.00 0.00 H +ATOM 964 H2 HOH A 317 20.808 4.962 3.131 1.00 0.00 H +ATOM 965 O HOH A 318 28.818 4.535 2.076 1.00 0.00 O +ATOM 966 H1 HOH A 318 28.219 5.259 1.892 1.00 0.00 H +ATOM 967 H2 HOH A 318 29.366 4.473 1.293 1.00 0.00 H +ATOM 968 O HOH A 319 24.028 5.427 14.143 1.00 0.00 O +ATOM 969 H1 HOH A 319 23.933 4.487 13.993 1.00 0.00 H +ATOM 970 H2 HOH A 319 24.872 5.649 13.747 1.00 0.00 H +ATOM 971 O HOH A 320 27.425 3.171 4.106 1.00 0.00 O +ATOM 972 H1 HOH A 320 27.818 3.489 3.293 1.00 0.00 H +ATOM 973 H2 HOH A 320 27.787 2.293 4.220 1.00 0.00 H +ATOM 974 O HOH A 321 25.734 1.922 15.366 1.00 0.00 O +ATOM 975 H1 HOH A 321 25.044 1.729 16.000 1.00 0.00 H +ATOM 976 H2 HOH A 321 26.477 2.206 15.898 1.00 0.00 H +ATOM 977 O HOH A 322 28.010 5.762 8.201 1.00 0.00 O +ATOM 978 H1 HOH A 322 27.278 6.271 8.550 1.00 0.00 H +ATOM 979 H2 HOH A 322 27.613 4.945 7.900 1.00 0.00 H +ATOM 980 O HOH A 323 24.448 2.437 6.606 1.00 0.00 O +ATOM 981 H1 HOH A 323 24.452 1.996 5.757 1.00 0.00 H +ATOM 982 H2 HOH A 323 25.343 2.759 6.714 1.00 0.00 H +ATOM 983 O HOH A 324 20.298 2.320 5.566 1.00 0.00 O +ATOM 984 H1 HOH A 324 19.958 2.798 6.322 1.00 0.00 H +ATOM 985 H2 HOH A 324 19.536 1.867 5.206 1.00 0.00 H +ATOM 986 O HOH A 325 18.599 9.650 12.872 1.00 0.00 O +ATOM 987 H1 HOH A 325 18.215 9.009 13.470 1.00 0.00 H +ATOM 988 H2 HOH A 325 18.910 10.354 13.442 1.00 0.00 H +ATOM 989 O HOH A 326 24.749 6.498 8.353 1.00 0.00 O +ATOM 990 H1 HOH A 326 25.116 6.023 9.099 1.00 0.00 H +ATOM 991 H2 HOH A 326 24.559 7.372 8.694 1.00 0.00 H +ATOM 992 O HOH A 327 22.539 5.538 10.671 1.00 0.00 O +ATOM 993 H1 HOH A 327 22.235 6.418 10.896 1.00 0.00 H +ATOM 994 H2 HOH A 327 23.493 5.598 10.707 1.00 0.00 H +ATOM 995 O HOH A 328 27.208 8.812 12.948 1.00 0.00 O +ATOM 996 H1 HOH A 328 27.141 7.892 12.693 1.00 0.00 H +ATOM 997 H2 HOH A 328 26.578 8.910 13.662 1.00 0.00 H +ATOM 998 O HOH A 329 21.111 9.413 4.906 1.00 0.00 O +ATOM 999 H1 HOH A 329 21.629 8.609 4.852 1.00 0.00 H +ATOM 1000 H2 HOH A 329 20.659 9.351 5.748 1.00 0.00 H +ATOM 1001 O HOH A 330 18.595 6.379 11.818 1.00 0.00 O +ATOM 1002 H1 HOH A 330 18.237 7.044 12.406 1.00 0.00 H +ATOM 1003 H2 HOH A 330 18.301 5.547 12.190 1.00 0.00 H +ATOM 1004 O HOH A 331 21.796 6.837 14.702 1.00 0.00 O +ATOM 1005 H1 HOH A 331 21.497 6.983 13.805 1.00 0.00 H +ATOM 1006 H2 HOH A 331 22.568 6.278 14.610 1.00 0.00 H +ATOM 1007 O HOH A 332 27.139 11.634 12.698 1.00 0.00 O +ATOM 1008 H1 HOH A 332 27.154 10.702 12.480 1.00 0.00 H +ATOM 1009 H2 HOH A 332 26.432 11.720 13.337 1.00 0.00 H +ATOM 1010 O HOH A 333 28.880 10.001 5.543 1.00 0.00 O +ATOM 1011 H1 HOH A 333 29.233 9.404 4.883 1.00 0.00 H +ATOM 1012 H2 HOH A 333 27.997 9.675 5.714 1.00 0.00 H +ATOM 1013 O HOH A 334 24.967 10.761 2.950 1.00 0.00 O +ATOM 1014 H1 HOH A 334 25.654 11.308 3.331 1.00 0.00 H +ATOM 1015 H2 HOH A 334 24.180 11.305 2.985 1.00 0.00 H +ATOM 1016 O HOH A 335 24.269 7.765 2.563 1.00 0.00 O +ATOM 1017 H1 HOH A 335 24.726 8.576 2.789 1.00 0.00 H +ATOM 1018 H2 HOH A 335 23.918 7.447 3.395 1.00 0.00 H +ATOM 1019 O HOH A 336 26.573 13.276 9.792 1.00 0.00 O +ATOM 1020 H1 HOH A 336 27.217 13.482 10.469 1.00 0.00 H +ATOM 1021 H2 HOH A 336 26.936 12.515 9.339 1.00 0.00 H +ATOM 1022 O HOH A 337 27.846 11.279 8.510 1.00 0.00 O +ATOM 1023 H1 HOH A 337 28.488 10.578 8.623 1.00 0.00 H +ATOM 1024 H2 HOH A 337 28.371 12.059 8.329 1.00 0.00 H +ATOM 1025 O HOH A 338 29.620 12.079 11.713 1.00 0.00 O +ATOM 1026 H1 HOH A 338 29.955 12.665 12.391 1.00 0.00 H +ATOM 1027 H2 HOH A 338 28.700 11.948 11.943 1.00 0.00 H +ATOM 1028 O HOH A 339 25.449 12.128 14.882 1.00 0.00 O +ATOM 1029 H1 HOH A 339 25.128 11.409 15.427 1.00 0.00 H +ATOM 1030 H2 HOH A 339 24.774 12.803 14.956 1.00 0.00 H +ATOM 1031 O HOH A 340 28.664 2.360 10.246 1.00 0.00 O +ATOM 1032 H1 HOH A 340 29.032 1.540 10.574 1.00 0.00 H +ATOM 1033 H2 HOH A 340 27.804 2.420 10.661 1.00 0.00 H +ATOM 1034 O HOH A 341 23.999 3.595 2.470 1.00 0.00 O +ATOM 1035 H1 HOH A 341 23.290 4.063 2.912 1.00 0.00 H +ATOM 1036 H2 HOH A 341 24.283 2.937 3.105 1.00 0.00 H +ATOM 1037 O HOH A 342 25.624 5.014 10.470 1.00 0.00 O +ATOM 1038 H1 HOH A 342 26.123 5.489 11.135 1.00 0.00 H +ATOM 1039 H2 HOH A 342 25.766 4.091 10.677 1.00 0.00 H +ATOM 1040 O HOH A 343 25.118 15.555 3.183 1.00 0.00 O +ATOM 1041 H1 HOH A 343 25.372 15.517 2.261 1.00 0.00 H +ATOM 1042 H2 HOH A 343 24.169 15.429 3.176 1.00 0.00 H +ATOM 1043 O HOH A 344 20.597 15.738 6.106 1.00 0.00 O +ATOM 1044 H1 HOH A 344 21.334 15.190 6.377 1.00 0.00 H +ATOM 1045 H2 HOH A 344 20.981 16.604 5.966 1.00 0.00 H +ATOM 1046 O HOH A 345 17.482 11.806 1.980 1.00 0.00 O +ATOM 1047 H1 HOH A 345 16.556 12.048 1.970 1.00 0.00 H +ATOM 1048 H2 HOH A 345 17.947 12.633 1.858 1.00 0.00 H +ATOM 1049 O HOH A 346 28.440 11.031 15.242 1.00 0.00 O +ATOM 1050 H1 HOH A 346 27.833 11.054 14.501 1.00 0.00 H +ATOM 1051 H2 HOH A 346 28.135 10.299 15.779 1.00 0.00 H +ATOM 1052 O HOH A 347 29.870 14.759 13.853 1.00 0.00 O +ATOM 1053 H1 HOH A 347 30.822 14.675 13.803 1.00 0.00 H +ATOM 1054 H2 HOH A 347 29.722 15.423 14.526 1.00 0.00 H +ATOM 1055 O HOH A 348 17.323 7.410 14.238 1.00 0.00 O +ATOM 1056 H1 HOH A 348 17.827 6.831 14.810 1.00 0.00 H +ATOM 1057 H2 HOH A 348 16.584 7.694 14.776 1.00 0.00 H +ATOM 1058 O HOH A 349 24.377 8.817 13.771 1.00 0.00 O +ATOM 1059 H1 HOH A 349 23.611 9.386 13.687 1.00 0.00 H +ATOM 1060 H2 HOH A 349 24.558 8.525 12.878 1.00 0.00 H +ATOM 1061 O HOH A 350 19.355 5.553 15.133 1.00 0.00 O +ATOM 1062 H1 HOH A 350 19.396 5.255 16.041 1.00 0.00 H +ATOM 1063 H2 HOH A 350 20.210 5.954 14.974 1.00 0.00 H +ATOM 1064 O HOH A 351 21.296 4.132 13.100 1.00 0.00 O +ATOM 1065 H1 HOH A 351 20.765 3.642 12.473 1.00 0.00 H +ATOM 1066 H2 HOH A 351 21.965 4.561 12.566 1.00 0.00 H +ATOM 1067 O HOH A 352 30.194 8.599 12.864 1.00 0.00 O +ATOM 1068 H1 HOH A 352 30.608 8.754 13.714 1.00 0.00 H +ATOM 1069 H2 HOH A 352 29.259 8.725 13.027 1.00 0.00 H +ATOM 1070 O HOH A 353 24.955 8.551 10.834 1.00 0.00 O +ATOM 1071 H1 HOH A 353 25.374 9.395 10.662 1.00 0.00 H +ATOM 1072 H2 HOH A 353 24.036 8.689 10.605 1.00 0.00 H +ATOM 1073 O HOH A 354 27.292 6.283 12.218 1.00 0.00 O +ATOM 1074 H1 HOH A 354 27.411 5.687 12.957 1.00 0.00 H +ATOM 1075 H2 HOH A 354 28.151 6.320 11.798 1.00 0.00 H +ATOM 1076 O HOH A 355 29.630 6.837 10.794 1.00 0.00 O +ATOM 1077 H1 HOH A 355 29.104 7.361 10.191 1.00 0.00 H +ATOM 1078 H2 HOH A 355 29.973 7.470 11.425 1.00 0.00 H +ATOM 1079 O HOH A 356 22.806 14.857 11.950 1.00 0.00 O +ATOM 1080 H1 HOH A 356 22.268 15.581 11.631 1.00 0.00 H +ATOM 1081 H2 HOH A 356 23.059 14.380 11.160 1.00 0.00 H +ATOM 1082 O HOH A 357 24.058 2.825 13.475 1.00 0.00 O +ATOM 1083 H1 HOH A 357 24.648 2.517 14.163 1.00 0.00 H +ATOM 1084 H2 HOH A 357 23.240 2.353 13.631 1.00 0.00 H +ATOM 1085 O HOH A 358 28.878 2.442 13.709 1.00 0.00 O +ATOM 1086 H1 HOH A 358 28.189 1.780 13.644 1.00 0.00 H +ATOM 1087 H2 HOH A 358 29.598 1.996 14.154 1.00 0.00 H +ATOM 1088 O HOH A 359 25.662 16.092 12.208 1.00 0.00 O +ATOM 1089 H1 HOH A 359 25.588 16.995 12.516 1.00 0.00 H +ATOM 1090 H2 HOH A 359 24.760 15.773 12.181 1.00 0.00 H +ATOM 1091 O HOH A 360 17.065 13.419 5.512 1.00 0.00 O +ATOM 1092 H1 HOH A 360 17.395 12.551 5.280 1.00 0.00 H +ATOM 1093 H2 HOH A 360 17.494 13.625 6.342 1.00 0.00 H +ATOM 1094 O HOH A 361 21.661 11.750 3.172 1.00 0.00 O +ATOM 1095 H1 HOH A 361 21.361 11.627 4.072 1.00 0.00 H +ATOM 1096 H2 HOH A 361 21.555 10.891 2.764 1.00 0.00 H +ATOM 1097 O HOH A 362 17.554 14.286 8.250 1.00 0.00 O +ATOM 1098 H1 HOH A 362 17.117 14.467 9.082 1.00 0.00 H +ATOM 1099 H2 HOH A 362 18.122 15.044 8.108 1.00 0.00 H +ATOM 1100 O HOH A 363 17.386 6.798 4.609 1.00 0.00 O +ATOM 1101 H1 HOH A 363 16.731 6.530 3.965 1.00 0.00 H +ATOM 1102 H2 HOH A 363 18.224 6.689 4.159 1.00 0.00 H +ATOM 1103 O HOH A 364 18.424 7.184 9.149 1.00 0.00 O +ATOM 1104 H1 HOH A 364 18.791 7.096 10.029 1.00 0.00 H +ATOM 1105 H2 HOH A 364 17.855 6.420 9.050 1.00 0.00 H +ATOM 1106 O HOH A 365 17.975 4.095 13.055 1.00 0.00 O +ATOM 1107 H1 HOH A 365 17.081 4.061 13.394 1.00 0.00 H +ATOM 1108 H2 HOH A 365 18.515 4.293 13.820 1.00 0.00 H +ATOM 1109 O HOH A 366 19.839 11.697 14.311 1.00 0.00 O +ATOM 1110 H1 HOH A 366 19.796 11.326 15.193 1.00 0.00 H +ATOM 1111 H2 HOH A 366 19.970 12.635 14.451 1.00 0.00 H +ATOM 1112 O HOH A 367 23.540 13.253 9.912 1.00 0.00 O +ATOM 1113 H1 HOH A 367 23.299 13.520 9.025 1.00 0.00 H +ATOM 1114 H2 HOH A 367 24.480 13.424 9.967 1.00 0.00 H +ATOM 1115 O HOH A 368 19.678 14.643 11.431 1.00 0.00 O +ATOM 1116 H1 HOH A 368 19.084 14.512 12.170 1.00 0.00 H +ATOM 1117 H2 HOH A 368 19.670 13.807 10.965 1.00 0.00 H +ATOM 1118 O HOH A 369 19.309 12.009 10.382 1.00 0.00 O +ATOM 1119 H1 HOH A 369 18.583 11.390 10.314 1.00 0.00 H +ATOM 1120 H2 HOH A 369 19.370 12.403 9.512 1.00 0.00 H +ATOM 1121 O HOH A 370 22.914 14.224 7.167 1.00 0.00 O +ATOM 1122 H1 HOH A 370 23.430 13.612 6.642 1.00 0.00 H +ATOM 1123 H2 HOH A 370 23.563 14.726 7.658 1.00 0.00 H +ATOM 1124 O HOH A 371 25.653 15.114 7.994 1.00 0.00 O +ATOM 1125 H1 HOH A 371 25.941 14.860 7.117 1.00 0.00 H +ATOM 1126 H2 HOH A 371 26.166 14.562 8.584 1.00 0.00 H +ATOM 1127 O HOH A 372 17.592 15.326 3.592 1.00 0.00 O +ATOM 1128 H1 HOH A 372 17.424 14.694 4.290 1.00 0.00 H +ATOM 1129 H2 HOH A 372 16.726 15.532 3.241 1.00 0.00 H +ATOM 1130 O HOH A 373 25.720 16.036 15.360 1.00 0.00 O +ATOM 1131 H1 HOH A 373 26.647 15.800 15.404 1.00 0.00 H +ATOM 1132 H2 HOH A 373 25.705 16.863 14.879 1.00 0.00 H +ATOM 1133 O HOH A 374 9.640 24.909 23.615 1.00 0.00 O +ATOM 1134 H1 HOH A 374 9.559 23.995 23.344 1.00 0.00 H +ATOM 1135 H2 HOH A 374 9.226 25.406 22.909 1.00 0.00 H +ATOM 1136 O HOH A 375 7.772 26.687 25.496 1.00 0.00 O +ATOM 1137 H1 HOH A 375 6.996 26.207 25.786 1.00 0.00 H +ATOM 1138 H2 HOH A 375 8.423 26.008 25.321 1.00 0.00 H +ATOM 1139 O HOH A 376 11.792 31.093 24.276 1.00 0.00 O +ATOM 1140 H1 HOH A 376 11.330 30.322 24.604 1.00 0.00 H +ATOM 1141 H2 HOH A 376 12.605 31.120 24.781 1.00 0.00 H +ATOM 1142 O HOH A 377 7.212 29.363 25.503 1.00 0.00 O +ATOM 1143 H1 HOH A 377 7.143 28.422 25.342 1.00 0.00 H +ATOM 1144 H2 HOH A 377 7.974 29.453 26.075 1.00 0.00 H +ATOM 1145 O HOH A 378 8.243 22.170 25.730 1.00 0.00 O +ATOM 1146 H1 HOH A 378 8.619 21.297 25.617 1.00 0.00 H +ATOM 1147 H2 HOH A 378 8.145 22.506 24.839 1.00 0.00 H +ATOM 1148 O HOH A 379 2.374 20.543 21.191 1.00 0.00 O +ATOM 1149 H1 HOH A 379 2.480 21.443 21.498 1.00 0.00 H +ATOM 1150 H2 HOH A 379 1.463 20.494 20.901 1.00 0.00 H +ATOM 1151 O HOH A 380 12.025 19.665 22.663 1.00 0.00 O +ATOM 1152 H1 HOH A 380 12.846 19.175 22.705 1.00 0.00 H +ATOM 1153 H2 HOH A 380 12.059 20.255 23.416 1.00 0.00 H +ATOM 1154 O HOH A 381 4.214 23.511 25.524 1.00 0.00 O +ATOM 1155 H1 HOH A 381 4.722 24.009 26.165 1.00 0.00 H +ATOM 1156 H2 HOH A 381 4.746 22.735 25.348 1.00 0.00 H +ATOM 1157 O HOH A 382 16.315 21.682 29.227 1.00 0.00 O +ATOM 1158 H1 HOH A 382 15.611 22.070 28.708 1.00 0.00 H +ATOM 1159 H2 HOH A 382 16.581 22.377 29.829 1.00 0.00 H +ATOM 1160 O HOH A 383 2.498 18.151 29.790 1.00 0.00 O +ATOM 1161 H1 HOH A 383 2.500 18.668 28.985 1.00 0.00 H +ATOM 1162 H2 HOH A 383 1.668 17.674 29.767 1.00 0.00 H +ATOM 1163 O HOH A 384 8.885 28.263 21.289 1.00 0.00 O +ATOM 1164 H1 HOH A 384 8.267 28.728 20.726 1.00 0.00 H +ATOM 1165 H2 HOH A 384 9.397 28.956 21.706 1.00 0.00 H +ATOM 1166 O HOH A 385 3.748 27.791 27.968 1.00 0.00 O +ATOM 1167 H1 HOH A 385 3.415 28.418 28.610 1.00 0.00 H +ATOM 1168 H2 HOH A 385 3.925 28.317 27.188 1.00 0.00 H +ATOM 1169 O HOH A 386 12.262 21.605 25.435 1.00 0.00 O +ATOM 1170 H1 HOH A 386 11.557 21.894 26.016 1.00 0.00 H +ATOM 1171 H2 HOH A 386 12.623 22.415 25.075 1.00 0.00 H +ATOM 1172 O HOH A 387 2.960 29.759 29.783 1.00 0.00 O +ATOM 1173 H1 HOH A 387 3.577 30.434 29.501 1.00 0.00 H +ATOM 1174 H2 HOH A 387 2.099 30.168 29.691 1.00 0.00 H +ATOM 1175 O HOH A 388 15.330 21.051 25.826 1.00 0.00 O +ATOM 1176 H1 HOH A 388 14.383 21.085 25.958 1.00 0.00 H +ATOM 1177 H2 HOH A 388 15.655 21.865 26.211 1.00 0.00 H +ATOM 1178 O HOH A 389 5.862 17.350 24.122 1.00 0.00 O +ATOM 1179 H1 HOH A 389 6.170 16.795 23.405 1.00 0.00 H +ATOM 1180 H2 HOH A 389 4.932 17.485 23.939 1.00 0.00 H +ATOM 1181 O HOH A 390 12.708 29.789 21.502 1.00 0.00 O +ATOM 1182 H1 HOH A 390 12.598 28.846 21.627 1.00 0.00 H +ATOM 1183 H2 HOH A 390 12.705 30.150 22.388 1.00 0.00 H +ATOM 1184 O HOH A 391 10.812 27.970 27.741 1.00 0.00 O +ATOM 1185 H1 HOH A 391 11.229 27.756 26.906 1.00 0.00 H +ATOM 1186 H2 HOH A 391 11.536 28.227 28.312 1.00 0.00 H +ATOM 1187 O HOH A 392 8.250 25.415 20.858 1.00 0.00 O +ATOM 1188 H1 HOH A 392 7.323 25.349 21.087 1.00 0.00 H +ATOM 1189 H2 HOH A 392 8.403 26.353 20.743 1.00 0.00 H +ATOM 1190 O HOH A 393 8.237 21.687 17.855 1.00 0.00 O +ATOM 1191 H1 HOH A 393 7.298 21.848 17.940 1.00 0.00 H +ATOM 1192 H2 HOH A 393 8.556 22.406 17.308 1.00 0.00 H +ATOM 1193 O HOH A 394 14.758 26.369 27.832 1.00 0.00 O +ATOM 1194 H1 HOH A 394 13.930 26.438 27.357 1.00 0.00 H +ATOM 1195 H2 HOH A 394 15.354 26.954 27.364 1.00 0.00 H +ATOM 1196 O HOH A 395 12.280 26.977 21.361 1.00 0.00 O +ATOM 1197 H1 HOH A 395 11.661 26.639 20.714 1.00 0.00 H +ATOM 1198 H2 HOH A 395 12.262 26.333 22.069 1.00 0.00 H +ATOM 1199 O HOH A 396 11.723 23.156 28.778 1.00 0.00 O +ATOM 1200 H1 HOH A 396 11.310 23.981 29.032 1.00 0.00 H +ATOM 1201 H2 HOH A 396 10.990 22.570 28.586 1.00 0.00 H +ATOM 1202 O HOH A 397 3.856 25.942 23.640 1.00 0.00 O +ATOM 1203 H1 HOH A 397 3.452 25.229 23.144 1.00 0.00 H +ATOM 1204 H2 HOH A 397 3.942 25.597 24.529 1.00 0.00 H +ATOM 1205 O HOH A 398 4.324 29.628 25.804 1.00 0.00 O +ATOM 1206 H1 HOH A 398 4.027 29.023 25.125 1.00 0.00 H +ATOM 1207 H2 HOH A 398 5.274 29.666 25.693 1.00 0.00 H +ATOM 1208 O HOH A 399 2.569 22.716 27.420 1.00 0.00 O +ATOM 1209 H1 HOH A 399 3.120 22.826 26.645 1.00 0.00 H +ATOM 1210 H2 HOH A 399 3.083 23.090 28.135 1.00 0.00 H +ATOM 1211 O HOH A 400 10.456 26.216 18.369 1.00 0.00 O +ATOM 1212 H1 HOH A 400 10.896 25.378 18.222 1.00 0.00 H +ATOM 1213 H2 HOH A 400 11.169 26.849 18.455 1.00 0.00 H +ATOM 1214 O HOH A 401 3.023 18.180 24.523 1.00 0.00 O +ATOM 1215 H1 HOH A 401 2.580 18.961 24.191 1.00 0.00 H +ATOM 1216 H2 HOH A 401 3.581 18.503 25.230 1.00 0.00 H +ATOM 1217 O HOH A 402 6.139 17.801 19.403 1.00 0.00 O +ATOM 1218 H1 HOH A 402 5.514 17.797 20.129 1.00 0.00 H +ATOM 1219 H2 HOH A 402 6.052 16.934 19.007 1.00 0.00 H +ATOM 1220 O HOH A 403 5.060 18.724 26.382 1.00 0.00 O +ATOM 1221 H1 HOH A 403 5.358 19.631 26.301 1.00 0.00 H +ATOM 1222 H2 HOH A 403 5.609 18.236 25.768 1.00 0.00 H +ATOM 1223 O HOH A 404 2.814 23.303 22.251 1.00 0.00 O +ATOM 1224 H1 HOH A 404 2.588 23.087 23.156 1.00 0.00 H +ATOM 1225 H2 HOH A 404 2.033 23.736 21.906 1.00 0.00 H +ATOM 1226 O HOH A 405 10.044 23.309 20.850 1.00 0.00 O +ATOM 1227 H1 HOH A 405 9.445 24.033 20.666 1.00 0.00 H +ATOM 1228 H2 HOH A 405 10.592 23.247 20.068 1.00 0.00 H +ATOM 1229 O HOH A 406 8.650 21.946 22.880 1.00 0.00 O +ATOM 1230 H1 HOH A 406 9.043 22.263 22.067 1.00 0.00 H +ATOM 1231 H2 HOH A 406 9.012 21.067 22.995 1.00 0.00 H +ATOM 1232 O HOH A 407 9.236 24.536 26.975 1.00 0.00 O +ATOM 1233 H1 HOH A 407 8.504 25.045 27.324 1.00 0.00 H +ATOM 1234 H2 HOH A 407 8.838 23.719 26.674 1.00 0.00 H +ATOM 1235 O HOH A 408 5.674 21.212 25.381 1.00 0.00 O +ATOM 1236 H1 HOH A 408 5.677 20.771 24.531 1.00 0.00 H +ATOM 1237 H2 HOH A 408 6.569 21.534 25.488 1.00 0.00 H +ATOM 1238 O HOH A 409 5.736 22.213 18.371 1.00 0.00 O +ATOM 1239 H1 HOH A 409 5.857 22.172 19.320 1.00 0.00 H +ATOM 1240 H2 HOH A 409 5.351 23.075 18.216 1.00 0.00 H +ATOM 1241 O HOH A 410 9.699 19.990 26.388 1.00 0.00 O +ATOM 1242 H1 HOH A 410 9.716 20.441 27.232 1.00 0.00 H +ATOM 1243 H2 HOH A 410 9.450 19.090 26.601 1.00 0.00 H +ATOM 1244 O HOH A 411 4.748 24.523 17.770 1.00 0.00 O +ATOM 1245 H1 HOH A 411 4.180 24.075 17.143 1.00 0.00 H +ATOM 1246 H2 HOH A 411 5.457 24.882 17.236 1.00 0.00 H +ATOM 1247 O HOH A 412 5.975 25.272 27.127 1.00 0.00 O +ATOM 1248 H1 HOH A 412 6.342 24.798 27.873 1.00 0.00 H +ATOM 1249 H2 HOH A 412 5.785 26.146 27.468 1.00 0.00 H +ATOM 1250 O HOH A 413 3.764 24.313 29.446 1.00 0.00 O +ATOM 1251 H1 HOH A 413 3.460 25.192 29.671 1.00 0.00 H +ATOM 1252 H2 HOH A 413 4.719 24.373 29.481 1.00 0.00 H +ATOM 1253 O HOH A 414 2.293 28.519 20.042 1.00 0.00 O +ATOM 1254 H1 HOH A 414 1.519 27.979 19.882 1.00 0.00 H +ATOM 1255 H2 HOH A 414 3.022 28.000 19.704 1.00 0.00 H +ATOM 1256 O HOH A 415 13.051 27.515 25.835 1.00 0.00 O +ATOM 1257 H1 HOH A 415 13.771 28.011 25.445 1.00 0.00 H +ATOM 1258 H2 HOH A 415 12.850 26.837 25.190 1.00 0.00 H +ATOM 1259 O HOH A 416 8.512 18.909 19.978 1.00 0.00 O +ATOM 1260 H1 HOH A 416 7.699 18.411 19.902 1.00 0.00 H +ATOM 1261 H2 HOH A 416 8.319 19.749 19.562 1.00 0.00 H +ATOM 1262 O HOH A 417 11.227 23.281 18.274 1.00 0.00 O +ATOM 1263 H1 HOH A 417 12.115 23.593 18.099 1.00 0.00 H +ATOM 1264 H2 HOH A 417 11.198 22.408 17.882 1.00 0.00 H +ATOM 1265 O HOH A 418 2.336 28.187 23.680 1.00 0.00 O +ATOM 1266 H1 HOH A 418 2.854 27.384 23.626 1.00 0.00 H +ATOM 1267 H2 HOH A 418 1.885 28.125 24.522 1.00 0.00 H +ATOM 1268 O HOH A 419 7.223 29.454 18.953 1.00 0.00 O +ATOM 1269 H1 HOH A 419 7.565 30.198 18.457 1.00 0.00 H +ATOM 1270 H2 HOH A 419 6.395 29.767 19.315 1.00 0.00 H +ATOM 1271 O HOH A 420 13.499 24.592 17.742 1.00 0.00 O +ATOM 1272 H1 HOH A 420 13.415 25.024 16.892 1.00 0.00 H +ATOM 1273 H2 HOH A 420 14.218 25.052 18.175 1.00 0.00 H +ATOM 1274 O HOH A 421 10.106 28.775 24.318 1.00 0.00 O +ATOM 1275 H1 HOH A 421 10.458 28.178 23.658 1.00 0.00 H +ATOM 1276 H2 HOH A 421 9.222 28.450 24.488 1.00 0.00 H +ATOM 1277 O HOH A 422 6.192 29.535 21.725 1.00 0.00 O +ATOM 1278 H1 HOH A 422 6.880 30.082 22.105 1.00 0.00 H +ATOM 1279 H2 HOH A 422 5.406 30.079 21.760 1.00 0.00 H +ATOM 1280 O HOH A 423 5.495 26.540 21.337 1.00 0.00 O +ATOM 1281 H1 HOH A 423 5.951 27.350 21.563 1.00 0.00 H +ATOM 1282 H2 HOH A 423 5.144 26.222 22.169 1.00 0.00 H +ATOM 1283 O HOH A 424 9.072 30.053 27.284 1.00 0.00 O +ATOM 1284 H1 HOH A 424 9.714 29.353 27.397 1.00 0.00 H +ATOM 1285 H2 HOH A 424 9.597 30.833 27.104 1.00 0.00 H +ATOM 1286 O HOH A 425 12.917 30.338 17.008 1.00 0.00 O +ATOM 1287 H1 HOH A 425 12.691 29.621 17.600 1.00 0.00 H +ATOM 1288 H2 HOH A 425 12.527 30.090 16.170 1.00 0.00 H +ATOM 1289 O HOH A 426 12.499 28.255 18.669 1.00 0.00 O +ATOM 1290 H1 HOH A 426 12.211 28.717 19.457 1.00 0.00 H +ATOM 1291 H2 HOH A 426 13.294 27.795 18.938 1.00 0.00 H +ATOM 1292 O HOH A 427 9.890 21.135 29.020 1.00 0.00 O +ATOM 1293 H1 HOH A 427 10.258 20.314 29.348 1.00 0.00 H +ATOM 1294 H2 HOH A 427 9.029 21.195 29.436 1.00 0.00 H +ATOM 1295 O HOH A 428 13.256 20.090 19.829 1.00 0.00 O +ATOM 1296 H1 HOH A 428 12.627 20.195 19.115 1.00 0.00 H +ATOM 1297 H2 HOH A 428 12.761 20.310 20.618 1.00 0.00 H +ATOM 1298 O HOH A 429 5.224 22.369 21.245 1.00 0.00 O +ATOM 1299 H1 HOH A 429 4.516 22.838 21.686 1.00 0.00 H +ATOM 1300 H2 HOH A 429 5.509 21.711 21.879 1.00 0.00 H +ATOM 1301 O HOH A 430 6.850 23.789 29.244 1.00 0.00 O +ATOM 1302 H1 HOH A 430 7.348 24.263 29.909 1.00 0.00 H +ATOM 1303 H2 HOH A 430 6.992 22.865 29.451 1.00 0.00 H +ATOM 1304 O HOH A 431 9.256 19.094 22.684 1.00 0.00 O +ATOM 1305 H1 HOH A 431 9.132 19.113 21.735 1.00 0.00 H +ATOM 1306 H2 HOH A 431 10.204 19.142 22.804 1.00 0.00 H +ATOM 1307 O HOH A 432 3.428 20.677 18.620 1.00 0.00 O +ATOM 1308 H1 HOH A 432 4.277 21.114 18.554 1.00 0.00 H +ATOM 1309 H2 HOH A 432 3.061 20.989 19.447 1.00 0.00 H +ATOM 1310 O HOH A 433 14.056 20.005 30.087 1.00 0.00 O +ATOM 1311 H1 HOH A 433 13.554 20.746 30.426 1.00 0.00 H +ATOM 1312 H2 HOH A 433 14.872 20.394 29.770 1.00 0.00 H +ATOM 1313 O HOH A 434 12.349 25.249 23.533 1.00 0.00 O +ATOM 1314 H1 HOH A 434 11.408 25.264 23.708 1.00 0.00 H +ATOM 1315 H2 HOH A 434 12.663 24.462 23.979 1.00 0.00 H +ATOM 1316 O HOH A 435 2.327 26.931 17.093 1.00 0.00 O +ATOM 1317 H1 HOH A 435 3.093 26.819 17.656 1.00 0.00 H +ATOM 1318 H2 HOH A 435 2.404 26.234 16.441 1.00 0.00 H +ATOM 1319 O HOH A 436 5.451 28.906 16.567 1.00 0.00 O +ATOM 1320 H1 HOH A 436 5.346 28.291 17.293 1.00 0.00 H +ATOM 1321 H2 HOH A 436 5.283 28.383 15.783 1.00 0.00 H +ATOM 1322 O HOH A 437 8.691 27.968 17.171 1.00 0.00 O +ATOM 1323 H1 HOH A 437 8.142 28.415 17.815 1.00 0.00 H +ATOM 1324 H2 HOH A 437 9.313 27.463 17.695 1.00 0.00 H +ATOM 1325 O HOH A 438 4.359 26.927 19.068 1.00 0.00 O +ATOM 1326 H1 HOH A 438 4.780 26.761 19.911 1.00 0.00 H +ATOM 1327 H2 HOH A 438 4.484 26.117 18.573 1.00 0.00 H +ATOM 1328 O HOH A 439 6.871 25.951 16.315 1.00 0.00 O +ATOM 1329 H1 HOH A 439 7.392 25.236 15.949 1.00 0.00 H +ATOM 1330 H2 HOH A 439 7.518 26.590 16.615 1.00 0.00 H +ATOM 1331 O HOH A 440 5.775 18.430 28.987 1.00 0.00 O +ATOM 1332 H1 HOH A 440 5.327 18.453 28.142 1.00 0.00 H +ATOM 1333 H2 HOH A 440 5.141 18.032 29.584 1.00 0.00 H +ATOM 1334 O HOH A 441 6.181 27.326 29.608 1.00 0.00 O +ATOM 1335 H1 HOH A 441 6.600 28.169 29.436 1.00 0.00 H +ATOM 1336 H2 HOH A 441 5.262 27.463 29.379 1.00 0.00 H +ATOM 1337 O HOH A 442 10.856 25.611 29.568 1.00 0.00 O +ATOM 1338 H1 HOH A 442 10.329 26.135 28.965 1.00 0.00 H +ATOM 1339 H2 HOH A 442 11.199 26.244 30.199 1.00 0.00 H +ATOM 1340 O HOH A 443 3.255 23.001 16.013 1.00 0.00 O +ATOM 1341 H1 HOH A 443 3.054 22.137 16.375 1.00 0.00 H +ATOM 1342 H2 HOH A 443 3.084 22.914 15.076 1.00 0.00 H +ATOM 1343 O HOH A 444 10.733 17.811 18.542 1.00 0.00 O +ATOM 1344 H1 HOH A 444 11.014 16.968 18.898 1.00 0.00 H +ATOM 1345 H2 HOH A 444 9.960 18.044 19.056 1.00 0.00 H +ATOM 1346 O HOH A 445 2.053 20.101 16.001 1.00 0.00 O +ATOM 1347 H1 HOH A 445 2.355 20.107 15.093 1.00 0.00 H +ATOM 1348 H2 HOH A 445 2.792 19.750 16.498 1.00 0.00 H +ATOM 1349 O HOH A 446 5.271 19.044 16.987 1.00 0.00 O +ATOM 1350 H1 HOH A 446 4.924 18.366 16.407 1.00 0.00 H +ATOM 1351 H2 HOH A 446 5.473 18.583 17.801 1.00 0.00 H +ATOM 1352 O HOH A 447 2.887 30.525 21.946 1.00 0.00 O +ATOM 1353 H1 HOH A 447 2.586 30.401 22.847 1.00 0.00 H +ATOM 1354 H2 HOH A 447 2.780 29.665 21.538 1.00 0.00 H +ATOM 1355 O HOH A 448 15.112 27.049 19.152 1.00 0.00 O +ATOM 1356 H1 HOH A 448 15.873 27.619 19.258 1.00 0.00 H +ATOM 1357 H2 HOH A 448 15.127 26.482 19.923 1.00 0.00 H +ATOM 1358 O HOH A 449 16.118 27.904 23.997 1.00 0.00 O +ATOM 1359 H1 HOH A 449 16.488 27.121 23.590 1.00 0.00 H +ATOM 1360 H2 HOH A 449 16.758 28.593 23.818 1.00 0.00 H +ATOM 1361 O HOH A 450 13.101 29.288 29.410 1.00 0.00 O +ATOM 1362 H1 HOH A 450 12.287 29.717 29.672 1.00 0.00 H +ATOM 1363 H2 HOH A 450 13.508 29.900 28.797 1.00 0.00 H +ATOM 1364 O HOH A 451 15.163 27.342 16.310 1.00 0.00 O +ATOM 1365 H1 HOH A 451 15.438 28.250 16.182 1.00 0.00 H +ATOM 1366 H2 HOH A 451 14.974 27.279 17.246 1.00 0.00 H +ATOM 1367 O HOH A 452 11.561 20.367 17.605 1.00 0.00 O +ATOM 1368 H1 HOH A 452 11.979 20.180 16.765 1.00 0.00 H +ATOM 1369 H2 HOH A 452 11.255 19.515 17.915 1.00 0.00 H +ATOM 1370 O HOH A 453 15.060 25.279 21.303 1.00 0.00 O +ATOM 1371 H1 HOH A 453 14.684 24.512 20.871 1.00 0.00 H +ATOM 1372 H2 HOH A 453 14.330 25.662 21.790 1.00 0.00 H +ATOM 1373 O HOH A 454 14.335 23.505 24.603 1.00 0.00 O +ATOM 1374 H1 HOH A 454 14.859 23.011 23.972 1.00 0.00 H +ATOM 1375 H2 HOH A 454 14.921 23.640 25.348 1.00 0.00 H +ATOM 1376 O HOH A 455 14.514 23.589 28.125 1.00 0.00 O +ATOM 1377 H1 HOH A 455 13.564 23.555 28.240 1.00 0.00 H +ATOM 1378 H2 HOH A 455 14.695 24.499 27.890 1.00 0.00 H +ATOM 1379 O HOH A 456 13.825 22.762 20.543 1.00 0.00 O +ATOM 1380 H1 HOH A 456 14.321 22.530 21.328 1.00 0.00 H +ATOM 1381 H2 HOH A 456 13.627 21.924 20.126 1.00 0.00 H +ATOM 1382 O HOH A 457 15.254 21.399 23.076 1.00 0.00 O +ATOM 1383 H1 HOH A 457 15.144 21.244 24.015 1.00 0.00 H +ATOM 1384 H2 HOH A 457 16.015 20.871 22.834 1.00 0.00 H +ATOM 1385 O HOH A 458 13.600 17.338 29.535 1.00 0.00 O +ATOM 1386 H1 HOH A 458 14.238 17.951 29.901 1.00 0.00 H +ATOM 1387 H2 HOH A 458 13.748 17.374 28.590 1.00 0.00 H +ATOM 1388 O HOH A 459 10.349 16.711 28.408 1.00 0.00 O +ATOM 1389 H1 HOH A 459 9.475 17.044 28.206 1.00 0.00 H +ATOM 1390 H2 HOH A 459 10.240 16.238 29.234 1.00 0.00 H +ATOM 1391 O HOH A 460 11.256 18.918 29.793 1.00 0.00 O +ATOM 1392 H1 HOH A 460 10.928 18.103 29.413 1.00 0.00 H +ATOM 1393 H2 HOH A 460 12.204 18.875 29.669 1.00 0.00 H +ATOM 1394 O HOH A 461 8.097 17.628 27.348 1.00 0.00 O +ATOM 1395 H1 HOH A 461 7.314 18.102 27.627 1.00 0.00 H +ATOM 1396 H2 HOH A 461 7.803 16.723 27.239 1.00 0.00 H +ATOM 1397 O HOH A 462 12.649 18.330 25.393 1.00 0.00 O +ATOM 1398 H1 HOH A 462 13.089 18.275 24.545 1.00 0.00 H +ATOM 1399 H2 HOH A 462 12.379 19.246 25.464 1.00 0.00 H +ATOM 1400 O HOH A 463 14.512 17.962 23.403 1.00 0.00 O +ATOM 1401 H1 HOH A 463 14.451 17.018 23.257 1.00 0.00 H +ATOM 1402 H2 HOH A 463 15.292 18.070 23.949 1.00 0.00 H +ATOM 1403 O HOH A 464 5.982 20.046 22.859 1.00 0.00 O +ATOM 1404 H1 HOH A 464 5.169 19.672 22.519 1.00 0.00 H +ATOM 1405 H2 HOH A 464 6.486 19.291 23.161 1.00 0.00 H +ATOM 1406 O HOH A 465 10.484 16.711 24.098 1.00 0.00 O +ATOM 1407 H1 HOH A 465 11.087 17.283 24.572 1.00 0.00 H +ATOM 1408 H2 HOH A 465 9.744 17.275 23.875 1.00 0.00 H +ATOM 1409 O HOH A 466 13.628 17.113 19.372 1.00 0.00 O +ATOM 1410 H1 HOH A 466 13.823 18.011 19.638 1.00 0.00 H +ATOM 1411 H2 HOH A 466 12.841 16.882 19.865 1.00 0.00 H +ATOM 1412 O HOH A 467 1.813 18.459 18.409 1.00 0.00 O +ATOM 1413 H1 HOH A 467 2.342 17.672 18.280 1.00 0.00 H +ATOM 1414 H2 HOH A 467 2.446 19.138 18.643 1.00 0.00 H +ATOM 1415 O HOH A 468 4.007 18.196 21.464 1.00 0.00 O +ATOM 1416 H1 HOH A 468 3.377 17.495 21.631 1.00 0.00 H +ATOM 1417 H2 HOH A 468 3.467 18.957 21.247 1.00 0.00 H +ATOM 1418 O HOH A 469 9.640 24.909 4.841 1.00 0.00 O +ATOM 1419 H1 HOH A 469 9.559 23.995 4.570 1.00 0.00 H +ATOM 1420 H2 HOH A 469 9.226 25.406 4.135 1.00 0.00 H +ATOM 1421 O HOH A 470 7.772 26.687 6.721 1.00 0.00 O +ATOM 1422 H1 HOH A 470 6.996 26.207 7.011 1.00 0.00 H +ATOM 1423 H2 HOH A 470 8.423 26.008 6.547 1.00 0.00 H +ATOM 1424 O HOH A 471 11.792 31.093 5.501 1.00 0.00 O +ATOM 1425 H1 HOH A 471 11.330 30.322 5.830 1.00 0.00 H +ATOM 1426 H2 HOH A 471 12.605 31.120 6.007 1.00 0.00 H +ATOM 1427 O HOH A 472 7.212 29.363 6.728 1.00 0.00 O +ATOM 1428 H1 HOH A 472 7.143 28.422 6.567 1.00 0.00 H +ATOM 1429 H2 HOH A 472 7.974 29.453 7.301 1.00 0.00 H +ATOM 1430 O HOH A 473 8.243 22.170 6.955 1.00 0.00 O +ATOM 1431 H1 HOH A 473 8.619 21.297 6.843 1.00 0.00 H +ATOM 1432 H2 HOH A 473 8.145 22.506 6.064 1.00 0.00 H +ATOM 1433 O HOH A 474 2.374 20.543 2.417 1.00 0.00 O +ATOM 1434 H1 HOH A 474 2.480 21.443 2.724 1.00 0.00 H +ATOM 1435 H2 HOH A 474 1.463 20.494 2.127 1.00 0.00 H +ATOM 1436 O HOH A 475 12.025 19.665 3.888 1.00 0.00 O +ATOM 1437 H1 HOH A 475 12.846 19.175 3.931 1.00 0.00 H +ATOM 1438 H2 HOH A 475 12.059 20.255 4.641 1.00 0.00 H +ATOM 1439 O HOH A 476 4.214 23.511 6.750 1.00 0.00 O +ATOM 1440 H1 HOH A 476 4.722 24.009 7.390 1.00 0.00 H +ATOM 1441 H2 HOH A 476 4.746 22.735 6.574 1.00 0.00 H +ATOM 1442 O HOH A 477 16.315 21.682 10.453 1.00 0.00 O +ATOM 1443 H1 HOH A 477 15.611 22.070 9.934 1.00 0.00 H +ATOM 1444 H2 HOH A 477 16.581 22.377 11.055 1.00 0.00 H +ATOM 1445 O HOH A 478 2.498 18.151 11.016 1.00 0.00 O +ATOM 1446 H1 HOH A 478 2.500 18.668 10.211 1.00 0.00 H +ATOM 1447 H2 HOH A 478 1.668 17.674 10.993 1.00 0.00 H +ATOM 1448 O HOH A 479 8.885 28.263 2.515 1.00 0.00 O +ATOM 1449 H1 HOH A 479 8.267 28.728 1.951 1.00 0.00 H +ATOM 1450 H2 HOH A 479 9.397 28.956 2.932 1.00 0.00 H +ATOM 1451 O HOH A 480 3.748 27.791 9.193 1.00 0.00 O +ATOM 1452 H1 HOH A 480 3.415 28.418 9.835 1.00 0.00 H +ATOM 1453 H2 HOH A 480 3.925 28.317 8.414 1.00 0.00 H +ATOM 1454 O HOH A 481 12.262 21.605 6.661 1.00 0.00 O +ATOM 1455 H1 HOH A 481 11.557 21.894 7.241 1.00 0.00 H +ATOM 1456 H2 HOH A 481 12.623 22.415 6.301 1.00 0.00 H +ATOM 1457 O HOH A 482 2.960 29.759 11.008 1.00 0.00 O +ATOM 1458 H1 HOH A 482 3.577 30.434 10.727 1.00 0.00 H +ATOM 1459 H2 HOH A 482 2.099 30.168 10.917 1.00 0.00 H +ATOM 1460 O HOH A 483 15.330 21.051 7.052 1.00 0.00 O +ATOM 1461 H1 HOH A 483 14.383 21.085 7.183 1.00 0.00 H +ATOM 1462 H2 HOH A 483 15.655 21.865 7.437 1.00 0.00 H +ATOM 1463 O HOH A 484 5.862 17.350 5.347 1.00 0.00 O +ATOM 1464 H1 HOH A 484 6.170 16.795 4.631 1.00 0.00 H +ATOM 1465 H2 HOH A 484 4.932 17.485 5.165 1.00 0.00 H +ATOM 1466 O HOH A 485 12.708 29.789 2.727 1.00 0.00 O +ATOM 1467 H1 HOH A 485 12.598 28.846 2.852 1.00 0.00 H +ATOM 1468 H2 HOH A 485 12.705 30.150 3.614 1.00 0.00 H +ATOM 1469 O HOH A 486 10.812 27.970 8.967 1.00 0.00 O +ATOM 1470 H1 HOH A 486 11.229 27.756 8.132 1.00 0.00 H +ATOM 1471 H2 HOH A 486 11.536 28.227 9.537 1.00 0.00 H +ATOM 1472 O HOH A 487 8.250 25.415 2.084 1.00 0.00 O +ATOM 1473 H1 HOH A 487 7.323 25.349 2.312 1.00 0.00 H +ATOM 1474 H2 HOH A 487 8.403 26.353 1.969 1.00 0.00 H +ATOM 1475 O HOH A 488 14.758 26.369 9.058 1.00 0.00 O +ATOM 1476 H1 HOH A 488 13.930 26.438 8.583 1.00 0.00 H +ATOM 1477 H2 HOH A 488 15.354 26.954 8.590 1.00 0.00 H +ATOM 1478 O HOH A 489 12.280 26.977 2.587 1.00 0.00 O +ATOM 1479 H1 HOH A 489 11.661 26.639 1.940 1.00 0.00 H +ATOM 1480 H2 HOH A 489 12.262 26.333 3.295 1.00 0.00 H +ATOM 1481 O HOH A 490 11.723 23.156 10.004 1.00 0.00 O +ATOM 1482 H1 HOH A 490 11.310 23.981 10.258 1.00 0.00 H +ATOM 1483 H2 HOH A 490 10.990 22.570 9.811 1.00 0.00 H +ATOM 1484 O HOH A 491 3.856 25.942 4.865 1.00 0.00 O +ATOM 1485 H1 HOH A 491 3.452 25.229 4.370 1.00 0.00 H +ATOM 1486 H2 HOH A 491 3.942 25.597 5.754 1.00 0.00 H +ATOM 1487 O HOH A 492 4.324 29.628 7.029 1.00 0.00 O +ATOM 1488 H1 HOH A 492 4.027 29.023 6.350 1.00 0.00 H +ATOM 1489 H2 HOH A 492 5.274 29.666 6.918 1.00 0.00 H +ATOM 1490 O HOH A 493 2.569 22.716 8.645 1.00 0.00 O +ATOM 1491 H1 HOH A 493 3.120 22.826 7.871 1.00 0.00 H +ATOM 1492 H2 HOH A 493 3.083 23.090 9.361 1.00 0.00 H +ATOM 1493 O HOH A 494 3.416 29.367 13.680 1.00 0.00 O +ATOM 1494 H1 HOH A 494 2.519 29.591 13.928 1.00 0.00 H +ATOM 1495 H2 HOH A 494 3.441 29.490 12.731 1.00 0.00 H +ATOM 1496 O HOH A 495 15.396 30.154 12.921 1.00 0.00 O +ATOM 1497 H1 HOH A 495 15.522 29.915 12.003 1.00 0.00 H +ATOM 1498 H2 HOH A 495 15.438 29.323 13.393 1.00 0.00 H +ATOM 1499 O HOH A 496 3.023 18.180 5.749 1.00 0.00 O +ATOM 1500 H1 HOH A 496 2.580 18.961 5.417 1.00 0.00 H +ATOM 1501 H2 HOH A 496 3.581 18.503 6.456 1.00 0.00 H +ATOM 1502 O HOH A 497 7.310 21.047 11.352 1.00 0.00 O +ATOM 1503 H1 HOH A 497 6.848 21.255 12.164 1.00 0.00 H +ATOM 1504 H2 HOH A 497 6.908 20.233 11.049 1.00 0.00 H +ATOM 1505 O HOH A 498 12.310 22.267 12.482 1.00 0.00 O +ATOM 1506 H1 HOH A 498 11.460 21.968 12.803 1.00 0.00 H +ATOM 1507 H2 HOH A 498 12.150 22.512 11.570 1.00 0.00 H +ATOM 1508 O HOH A 499 9.405 23.768 14.582 1.00 0.00 O +ATOM 1509 H1 HOH A 499 9.731 22.934 14.242 1.00 0.00 H +ATOM 1510 H2 HOH A 499 10.193 24.291 14.729 1.00 0.00 H +ATOM 1511 O HOH A 500 5.060 18.724 7.607 1.00 0.00 O +ATOM 1512 H1 HOH A 500 5.358 19.631 7.527 1.00 0.00 H +ATOM 1513 H2 HOH A 500 5.609 18.236 6.993 1.00 0.00 H +ATOM 1514 O HOH A 501 2.814 23.303 3.477 1.00 0.00 O +ATOM 1515 H1 HOH A 501 2.588 23.087 4.381 1.00 0.00 H +ATOM 1516 H2 HOH A 501 2.033 23.736 3.131 1.00 0.00 H +ATOM 1517 O HOH A 502 10.044 23.309 2.076 1.00 0.00 O +ATOM 1518 H1 HOH A 502 9.445 24.033 1.892 1.00 0.00 H +ATOM 1519 H2 HOH A 502 10.592 23.247 1.293 1.00 0.00 H +ATOM 1520 O HOH A 503 5.254 24.202 14.143 1.00 0.00 O +ATOM 1521 H1 HOH A 503 5.158 23.261 13.993 1.00 0.00 H +ATOM 1522 H2 HOH A 503 6.097 24.423 13.747 1.00 0.00 H +ATOM 1523 O HOH A 504 8.650 21.946 4.106 1.00 0.00 O +ATOM 1524 H1 HOH A 504 9.043 22.263 3.293 1.00 0.00 H +ATOM 1525 H2 HOH A 504 9.012 21.067 4.220 1.00 0.00 H +ATOM 1526 O HOH A 505 6.960 20.697 15.366 1.00 0.00 O +ATOM 1527 H1 HOH A 505 6.270 20.504 16.000 1.00 0.00 H +ATOM 1528 H2 HOH A 505 7.703 20.980 15.898 1.00 0.00 H +ATOM 1529 O HOH A 506 9.236 24.536 8.201 1.00 0.00 O +ATOM 1530 H1 HOH A 506 8.504 25.045 8.550 1.00 0.00 H +ATOM 1531 H2 HOH A 506 8.838 23.719 7.900 1.00 0.00 H +ATOM 1532 O HOH A 507 5.674 21.212 6.606 1.00 0.00 O +ATOM 1533 H1 HOH A 507 5.677 20.771 5.757 1.00 0.00 H +ATOM 1534 H2 HOH A 507 6.569 21.534 6.714 1.00 0.00 H +ATOM 1535 O HOH A 508 9.699 19.990 7.613 1.00 0.00 O +ATOM 1536 H1 HOH A 508 9.716 20.441 8.458 1.00 0.00 H +ATOM 1537 H2 HOH A 508 9.450 19.090 7.827 1.00 0.00 H +ATOM 1538 O HOH A 509 5.975 25.272 8.353 1.00 0.00 O +ATOM 1539 H1 HOH A 509 6.342 24.798 9.099 1.00 0.00 H +ATOM 1540 H2 HOH A 509 5.785 26.146 8.694 1.00 0.00 H +ATOM 1541 O HOH A 510 3.764 24.313 10.671 1.00 0.00 O +ATOM 1542 H1 HOH A 510 3.460 25.192 10.896 1.00 0.00 H +ATOM 1543 H2 HOH A 510 4.719 24.373 10.707 1.00 0.00 H +ATOM 1544 O HOH A 511 13.051 27.515 7.061 1.00 0.00 O +ATOM 1545 H1 HOH A 511 13.771 28.011 6.670 1.00 0.00 H +ATOM 1546 H2 HOH A 511 12.850 26.837 6.416 1.00 0.00 H +ATOM 1547 O HOH A 512 8.433 27.586 12.948 1.00 0.00 O +ATOM 1548 H1 HOH A 512 8.367 26.666 12.693 1.00 0.00 H +ATOM 1549 H2 HOH A 512 7.804 27.684 13.662 1.00 0.00 H +ATOM 1550 O HOH A 513 2.336 28.187 4.906 1.00 0.00 O +ATOM 1551 H1 HOH A 513 2.854 27.384 4.852 1.00 0.00 H +ATOM 1552 H2 HOH A 513 1.885 28.125 5.748 1.00 0.00 H +ATOM 1553 O HOH A 514 3.022 25.612 14.702 1.00 0.00 O +ATOM 1554 H1 HOH A 514 2.722 25.757 13.805 1.00 0.00 H +ATOM 1555 H2 HOH A 514 3.793 25.052 14.610 1.00 0.00 H +ATOM 1556 O HOH A 515 8.365 30.408 12.698 1.00 0.00 O +ATOM 1557 H1 HOH A 515 8.379 29.477 12.480 1.00 0.00 H +ATOM 1558 H2 HOH A 515 7.657 30.494 13.337 1.00 0.00 H +ATOM 1559 O HOH A 516 14.576 27.049 12.045 1.00 0.00 O +ATOM 1560 H1 HOH A 516 13.851 27.642 11.848 1.00 0.00 H +ATOM 1561 H2 HOH A 516 15.104 27.041 11.246 1.00 0.00 H +ATOM 1562 O HOH A 517 10.106 28.775 5.543 1.00 0.00 O +ATOM 1563 H1 HOH A 517 10.458 28.178 4.883 1.00 0.00 H +ATOM 1564 H2 HOH A 517 9.222 28.450 5.714 1.00 0.00 H +ATOM 1565 O HOH A 518 6.192 29.535 2.950 1.00 0.00 O +ATOM 1566 H1 HOH A 518 6.880 30.082 3.331 1.00 0.00 H +ATOM 1567 H2 HOH A 518 5.406 30.079 2.985 1.00 0.00 H +ATOM 1568 O HOH A 519 5.495 26.540 2.563 1.00 0.00 O +ATOM 1569 H1 HOH A 519 5.951 27.350 2.789 1.00 0.00 H +ATOM 1570 H2 HOH A 519 5.144 26.222 3.395 1.00 0.00 H +ATOM 1571 O HOH A 520 9.072 30.053 8.510 1.00 0.00 O +ATOM 1572 H1 HOH A 520 9.714 29.353 8.623 1.00 0.00 H +ATOM 1573 H2 HOH A 520 9.597 30.833 8.329 1.00 0.00 H +ATOM 1574 O HOH A 521 9.890 21.135 10.246 1.00 0.00 O +ATOM 1575 H1 HOH A 521 10.258 20.314 10.574 1.00 0.00 H +ATOM 1576 H2 HOH A 521 9.029 21.195 10.661 1.00 0.00 H +ATOM 1577 O HOH A 522 5.224 22.369 2.470 1.00 0.00 O +ATOM 1578 H1 HOH A 522 4.516 22.838 2.912 1.00 0.00 H +ATOM 1579 H2 HOH A 522 5.509 21.711 3.105 1.00 0.00 H +ATOM 1580 O HOH A 523 6.850 23.789 10.470 1.00 0.00 O +ATOM 1581 H1 HOH A 523 7.348 24.263 11.135 1.00 0.00 H +ATOM 1582 H2 HOH A 523 6.992 22.865 10.677 1.00 0.00 H +ATOM 1583 O HOH A 524 9.256 19.094 3.910 1.00 0.00 O +ATOM 1584 H1 HOH A 524 9.132 19.113 2.961 1.00 0.00 H +ATOM 1585 H2 HOH A 524 10.204 19.142 4.030 1.00 0.00 H +ATOM 1586 O HOH A 525 14.056 20.005 11.312 1.00 0.00 O +ATOM 1587 H1 HOH A 525 13.554 20.746 11.652 1.00 0.00 H +ATOM 1588 H2 HOH A 525 14.872 20.394 10.996 1.00 0.00 H +ATOM 1589 O HOH A 526 12.349 25.249 4.759 1.00 0.00 O +ATOM 1590 H1 HOH A 526 11.408 25.264 4.933 1.00 0.00 H +ATOM 1591 H2 HOH A 526 12.663 24.462 5.205 1.00 0.00 H +ATOM 1592 O HOH A 527 9.665 29.805 15.242 1.00 0.00 O +ATOM 1593 H1 HOH A 527 9.059 29.828 14.501 1.00 0.00 H +ATOM 1594 H2 HOH A 527 9.361 29.074 15.779 1.00 0.00 H +ATOM 1595 O HOH A 528 5.602 27.592 13.771 1.00 0.00 O +ATOM 1596 H1 HOH A 528 4.837 28.160 13.687 1.00 0.00 H +ATOM 1597 H2 HOH A 528 5.784 27.299 12.878 1.00 0.00 H +ATOM 1598 O HOH A 529 12.745 29.322 14.329 1.00 0.00 O +ATOM 1599 H1 HOH A 529 13.486 29.660 13.826 1.00 0.00 H +ATOM 1600 H2 HOH A 529 11.982 29.492 13.776 1.00 0.00 H +ATOM 1601 O HOH A 530 2.521 22.907 13.100 1.00 0.00 O +ATOM 1602 H1 HOH A 530 1.991 22.416 12.473 1.00 0.00 H +ATOM 1603 H2 HOH A 530 3.190 23.335 12.566 1.00 0.00 H +ATOM 1604 O HOH A 531 11.419 27.374 12.864 1.00 0.00 O +ATOM 1605 H1 HOH A 531 11.833 27.528 13.714 1.00 0.00 H +ATOM 1606 H2 HOH A 531 10.484 27.499 13.027 1.00 0.00 H +ATOM 1607 O HOH A 532 11.891 24.713 14.868 1.00 0.00 O +ATOM 1608 H1 HOH A 532 12.474 23.959 14.780 1.00 0.00 H +ATOM 1609 H2 HOH A 532 12.068 25.244 14.092 1.00 0.00 H +ATOM 1610 O HOH A 533 3.009 19.873 13.180 1.00 0.00 O +ATOM 1611 H1 HOH A 533 2.914 19.255 12.455 1.00 0.00 H +ATOM 1612 H2 HOH A 533 2.428 20.600 12.953 1.00 0.00 H +ATOM 1613 O HOH A 534 5.775 18.430 10.213 1.00 0.00 O +ATOM 1614 H1 HOH A 534 5.327 18.453 9.367 1.00 0.00 H +ATOM 1615 H2 HOH A 534 5.141 18.032 10.810 1.00 0.00 H +ATOM 1616 O HOH A 535 6.181 27.326 10.834 1.00 0.00 O +ATOM 1617 H1 HOH A 535 6.600 28.169 10.662 1.00 0.00 H +ATOM 1618 H2 HOH A 535 5.262 27.463 10.605 1.00 0.00 H +ATOM 1619 O HOH A 536 8.517 25.057 12.218 1.00 0.00 O +ATOM 1620 H1 HOH A 536 8.637 24.462 12.957 1.00 0.00 H +ATOM 1621 H2 HOH A 536 9.377 25.094 11.798 1.00 0.00 H +ATOM 1622 O HOH A 537 10.856 25.611 10.794 1.00 0.00 O +ATOM 1623 H1 HOH A 537 10.329 26.135 10.191 1.00 0.00 H +ATOM 1624 H2 HOH A 537 11.199 26.244 11.425 1.00 0.00 H +ATOM 1625 O HOH A 538 5.284 21.600 13.475 1.00 0.00 O +ATOM 1626 H1 HOH A 538 5.874 21.291 14.163 1.00 0.00 H +ATOM 1627 H2 HOH A 538 4.466 21.128 13.631 1.00 0.00 H +ATOM 1628 O HOH A 539 10.103 21.216 13.709 1.00 0.00 O +ATOM 1629 H1 HOH A 539 9.415 20.554 13.644 1.00 0.00 H +ATOM 1630 H2 HOH A 539 10.824 20.770 14.154 1.00 0.00 H +ATOM 1631 O HOH A 540 2.887 30.525 3.172 1.00 0.00 O +ATOM 1632 H1 HOH A 540 2.586 30.401 4.072 1.00 0.00 H +ATOM 1633 H2 HOH A 540 2.780 29.665 2.764 1.00 0.00 H +ATOM 1634 O HOH A 541 16.118 27.904 5.222 1.00 0.00 O +ATOM 1635 H1 HOH A 541 16.488 27.121 4.816 1.00 0.00 H +ATOM 1636 H2 HOH A 541 16.758 28.593 5.044 1.00 0.00 H +ATOM 1637 O HOH A 542 13.101 29.288 10.635 1.00 0.00 O +ATOM 1638 H1 HOH A 542 12.287 29.717 10.898 1.00 0.00 H +ATOM 1639 H2 HOH A 542 13.508 29.900 10.022 1.00 0.00 H +ATOM 1640 O HOH A 543 15.060 25.279 2.528 1.00 0.00 O +ATOM 1641 H1 HOH A 543 14.684 24.512 2.096 1.00 0.00 H +ATOM 1642 H2 HOH A 543 14.330 25.662 3.016 1.00 0.00 H +ATOM 1643 O HOH A 544 14.450 24.426 12.162 1.00 0.00 O +ATOM 1644 H1 HOH A 544 14.219 24.198 11.262 1.00 0.00 H +ATOM 1645 H2 HOH A 544 14.710 25.346 12.117 1.00 0.00 H +ATOM 1646 O HOH A 545 14.335 23.505 5.829 1.00 0.00 O +ATOM 1647 H1 HOH A 545 14.859 23.011 5.198 1.00 0.00 H +ATOM 1648 H2 HOH A 545 14.921 23.640 6.574 1.00 0.00 H +ATOM 1649 O HOH A 546 14.514 23.589 9.351 1.00 0.00 O +ATOM 1650 H1 HOH A 546 13.564 23.555 9.466 1.00 0.00 H +ATOM 1651 H2 HOH A 546 14.695 24.499 9.116 1.00 0.00 H +ATOM 1652 O HOH A 547 13.825 22.762 1.768 1.00 0.00 O +ATOM 1653 H1 HOH A 547 14.321 22.530 2.553 1.00 0.00 H +ATOM 1654 H2 HOH A 547 13.627 21.924 1.352 1.00 0.00 H +ATOM 1655 O HOH A 548 15.254 21.399 4.302 1.00 0.00 O +ATOM 1656 H1 HOH A 548 15.144 21.244 5.240 1.00 0.00 H +ATOM 1657 H2 HOH A 548 16.015 20.871 4.060 1.00 0.00 H +ATOM 1658 O HOH A 549 13.600 17.338 10.760 1.00 0.00 O +ATOM 1659 H1 HOH A 549 14.238 17.951 11.126 1.00 0.00 H +ATOM 1660 H2 HOH A 549 13.748 17.374 9.815 1.00 0.00 H +ATOM 1661 O HOH A 550 6.971 18.491 13.668 1.00 0.00 O +ATOM 1662 H1 HOH A 550 6.910 19.083 14.417 1.00 0.00 H +ATOM 1663 H2 HOH A 550 7.911 18.383 13.523 1.00 0.00 H +ATOM 1664 O HOH A 551 9.608 18.148 13.307 1.00 0.00 O +ATOM 1665 H1 HOH A 551 10.222 18.465 12.645 1.00 0.00 H +ATOM 1666 H2 HOH A 551 10.153 17.662 13.927 1.00 0.00 H +ATOM 1667 O HOH A 552 10.349 16.711 9.634 1.00 0.00 O +ATOM 1668 H1 HOH A 552 9.475 17.044 9.431 1.00 0.00 H +ATOM 1669 H2 HOH A 552 10.240 16.238 10.459 1.00 0.00 H +ATOM 1670 O HOH A 553 11.256 18.918 11.018 1.00 0.00 O +ATOM 1671 H1 HOH A 553 10.928 18.103 10.638 1.00 0.00 H +ATOM 1672 H2 HOH A 553 12.204 18.875 10.895 1.00 0.00 H +ATOM 1673 O HOH A 554 8.097 17.628 8.573 1.00 0.00 O +ATOM 1674 H1 HOH A 554 7.314 18.102 8.853 1.00 0.00 H +ATOM 1675 H2 HOH A 554 7.803 16.723 8.465 1.00 0.00 H +ATOM 1676 O HOH A 555 12.649 18.330 6.618 1.00 0.00 O +ATOM 1677 H1 HOH A 555 13.089 18.275 5.770 1.00 0.00 H +ATOM 1678 H2 HOH A 555 12.379 19.246 6.689 1.00 0.00 H +ATOM 1679 O HOH A 556 14.512 17.962 4.629 1.00 0.00 O +ATOM 1680 H1 HOH A 556 14.451 17.018 4.482 1.00 0.00 H +ATOM 1681 H2 HOH A 556 15.292 18.070 5.174 1.00 0.00 H +ATOM 1682 O HOH A 557 5.982 20.046 4.085 1.00 0.00 O +ATOM 1683 H1 HOH A 557 5.169 19.672 3.745 1.00 0.00 H +ATOM 1684 H2 HOH A 557 6.486 19.291 4.387 1.00 0.00 H +ATOM 1685 O HOH A 558 10.484 16.711 5.323 1.00 0.00 O +ATOM 1686 H1 HOH A 558 11.087 17.283 5.798 1.00 0.00 H +ATOM 1687 H2 HOH A 558 9.744 17.275 5.101 1.00 0.00 H +ATOM 1688 O HOH A 559 4.007 18.196 2.689 1.00 0.00 O +ATOM 1689 H1 HOH A 559 3.377 17.495 2.856 1.00 0.00 H +ATOM 1690 H2 HOH A 559 3.467 18.957 2.473 1.00 0.00 H +ATOM 1691 O HOH A 560 4.132 17.475 15.125 1.00 0.00 O +ATOM 1692 H1 HOH A 560 3.851 17.978 14.361 1.00 0.00 H +ATOM 1693 H2 HOH A 560 4.514 16.677 14.759 1.00 0.00 H +ATOM 1694 O HOH A 561 10.734 16.890 15.703 1.00 0.00 O +ATOM 1695 H1 HOH A 561 10.621 17.210 16.598 1.00 0.00 H +ATOM 1696 H2 HOH A 561 11.551 17.291 15.406 1.00 0.00 H +ATOM 1697 O HOH A 562 9.640 6.135 23.615 1.00 0.00 O +ATOM 1698 H1 HOH A 562 9.559 5.221 23.344 1.00 0.00 H +ATOM 1699 H2 HOH A 562 9.226 6.632 22.909 1.00 0.00 H +ATOM 1700 O HOH A 563 7.772 7.913 25.496 1.00 0.00 O +ATOM 1701 H1 HOH A 563 6.996 7.433 25.786 1.00 0.00 H +ATOM 1702 H2 HOH A 563 8.423 7.234 25.321 1.00 0.00 H +ATOM 1703 O HOH A 564 11.792 12.319 24.276 1.00 0.00 O +ATOM 1704 H1 HOH A 564 11.330 11.548 24.604 1.00 0.00 H +ATOM 1705 H2 HOH A 564 12.605 12.346 24.781 1.00 0.00 H +ATOM 1706 O HOH A 565 1.768 12.259 26.569 1.00 0.00 O +ATOM 1707 H1 HOH A 565 2.071 11.369 26.390 1.00 0.00 H +ATOM 1708 H2 HOH A 565 2.513 12.816 26.341 1.00 0.00 H +ATOM 1709 O HOH A 566 8.019 14.605 23.896 1.00 0.00 O +ATOM 1710 H1 HOH A 566 7.400 15.061 23.326 1.00 0.00 H +ATOM 1711 H2 HOH A 566 8.874 14.760 23.495 1.00 0.00 H +ATOM 1712 O HOH A 567 7.212 10.589 25.503 1.00 0.00 O +ATOM 1713 H1 HOH A 567 7.143 9.648 25.342 1.00 0.00 H +ATOM 1714 H2 HOH A 567 7.974 10.679 26.075 1.00 0.00 H +ATOM 1715 O HOH A 568 8.243 3.396 25.730 1.00 0.00 O +ATOM 1716 H1 HOH A 568 8.619 2.523 25.617 1.00 0.00 H +ATOM 1717 H2 HOH A 568 8.145 3.732 24.839 1.00 0.00 H +ATOM 1718 O HOH A 569 2.374 1.768 21.191 1.00 0.00 O +ATOM 1719 H1 HOH A 569 2.480 2.669 21.498 1.00 0.00 H +ATOM 1720 H2 HOH A 569 1.463 1.720 20.901 1.00 0.00 H +ATOM 1721 O HOH A 570 4.214 4.737 25.524 1.00 0.00 O +ATOM 1722 H1 HOH A 570 4.722 5.235 26.165 1.00 0.00 H +ATOM 1723 H2 HOH A 570 4.746 3.960 25.348 1.00 0.00 H +ATOM 1724 O HOH A 571 16.315 2.907 29.227 1.00 0.00 O +ATOM 1725 H1 HOH A 571 15.611 3.296 28.708 1.00 0.00 H +ATOM 1726 H2 HOH A 571 16.581 3.602 29.829 1.00 0.00 H +ATOM 1727 O HOH A 572 8.885 9.489 21.289 1.00 0.00 O +ATOM 1728 H1 HOH A 572 8.267 9.954 20.726 1.00 0.00 H +ATOM 1729 H2 HOH A 572 9.397 10.181 21.706 1.00 0.00 H +ATOM 1730 O HOH A 573 3.748 9.016 27.968 1.00 0.00 O +ATOM 1731 H1 HOH A 573 3.415 9.643 28.610 1.00 0.00 H +ATOM 1732 H2 HOH A 573 3.925 9.542 27.188 1.00 0.00 H +ATOM 1733 O HOH A 574 12.262 2.831 25.435 1.00 0.00 O +ATOM 1734 H1 HOH A 574 11.557 3.119 26.016 1.00 0.00 H +ATOM 1735 H2 HOH A 574 12.623 3.641 25.075 1.00 0.00 H +ATOM 1736 O HOH A 575 2.960 10.984 29.783 1.00 0.00 O +ATOM 1737 H1 HOH A 575 3.577 11.659 29.501 1.00 0.00 H +ATOM 1738 H2 HOH A 575 2.099 11.393 29.691 1.00 0.00 H +ATOM 1739 O HOH A 576 13.878 12.448 27.698 1.00 0.00 O +ATOM 1740 H1 HOH A 576 13.194 13.118 27.690 1.00 0.00 H +ATOM 1741 H2 HOH A 576 14.417 12.646 26.933 1.00 0.00 H +ATOM 1742 O HOH A 577 15.330 2.276 25.826 1.00 0.00 O +ATOM 1743 H1 HOH A 577 14.383 2.310 25.958 1.00 0.00 H +ATOM 1744 H2 HOH A 577 15.655 3.090 26.211 1.00 0.00 H +ATOM 1745 O HOH A 578 11.414 14.293 26.413 1.00 0.00 O +ATOM 1746 H1 HOH A 578 11.426 13.889 25.545 1.00 0.00 H +ATOM 1747 H2 HOH A 578 10.861 15.067 26.309 1.00 0.00 H +ATOM 1748 O HOH A 579 12.708 11.014 21.502 1.00 0.00 O +ATOM 1749 H1 HOH A 579 12.598 10.072 21.627 1.00 0.00 H +ATOM 1750 H2 HOH A 579 12.705 11.376 22.388 1.00 0.00 H +ATOM 1751 O HOH A 580 10.812 9.196 27.741 1.00 0.00 O +ATOM 1752 H1 HOH A 580 11.229 8.982 26.906 1.00 0.00 H +ATOM 1753 H2 HOH A 580 11.536 9.453 28.312 1.00 0.00 H +ATOM 1754 O HOH A 581 8.250 6.641 20.858 1.00 0.00 O +ATOM 1755 H1 HOH A 581 7.323 6.575 21.087 1.00 0.00 H +ATOM 1756 H2 HOH A 581 8.403 7.579 20.743 1.00 0.00 H +ATOM 1757 O HOH A 582 8.237 2.913 17.855 1.00 0.00 O +ATOM 1758 H1 HOH A 582 7.298 3.074 17.940 1.00 0.00 H +ATOM 1759 H2 HOH A 582 8.556 3.631 17.308 1.00 0.00 H +ATOM 1760 O HOH A 583 14.758 7.594 27.832 1.00 0.00 O +ATOM 1761 H1 HOH A 583 13.930 7.664 27.357 1.00 0.00 H +ATOM 1762 H2 HOH A 583 15.354 8.180 27.364 1.00 0.00 H +ATOM 1763 O HOH A 584 12.280 8.203 21.361 1.00 0.00 O +ATOM 1764 H1 HOH A 584 11.661 7.865 20.714 1.00 0.00 H +ATOM 1765 H2 HOH A 584 12.262 7.559 22.069 1.00 0.00 H +ATOM 1766 O HOH A 585 11.723 4.381 28.778 1.00 0.00 O +ATOM 1767 H1 HOH A 585 11.310 5.207 29.032 1.00 0.00 H +ATOM 1768 H2 HOH A 585 10.990 3.796 28.586 1.00 0.00 H +ATOM 1769 O HOH A 586 3.856 7.167 23.640 1.00 0.00 O +ATOM 1770 H1 HOH A 586 3.452 6.455 23.144 1.00 0.00 H +ATOM 1771 H2 HOH A 586 3.942 6.823 24.529 1.00 0.00 H +ATOM 1772 O HOH A 587 4.324 10.854 25.804 1.00 0.00 O +ATOM 1773 H1 HOH A 587 4.027 10.249 25.125 1.00 0.00 H +ATOM 1774 H2 HOH A 587 5.274 10.892 25.693 1.00 0.00 H +ATOM 1775 O HOH A 588 2.569 3.942 27.420 1.00 0.00 O +ATOM 1776 H1 HOH A 588 3.120 4.051 26.645 1.00 0.00 H +ATOM 1777 H2 HOH A 588 3.083 4.315 28.135 1.00 0.00 H +ATOM 1778 O HOH A 589 12.413 14.427 29.466 1.00 0.00 O +ATOM 1779 H1 HOH A 589 11.936 15.235 29.273 1.00 0.00 H +ATOM 1780 H2 HOH A 589 11.729 13.775 29.619 1.00 0.00 H +ATOM 1781 O HOH A 590 10.456 7.442 18.369 1.00 0.00 O +ATOM 1782 H1 HOH A 590 10.896 6.604 18.222 1.00 0.00 H +ATOM 1783 H2 HOH A 590 11.169 8.075 18.455 1.00 0.00 H +ATOM 1784 O HOH A 591 8.566 12.381 22.337 1.00 0.00 O +ATOM 1785 H1 HOH A 591 9.006 13.124 21.922 1.00 0.00 H +ATOM 1786 H2 HOH A 591 8.505 12.624 23.261 1.00 0.00 H +ATOM 1787 O HOH A 592 11.233 15.368 19.693 1.00 0.00 O +ATOM 1788 H1 HOH A 592 11.073 15.078 20.591 1.00 0.00 H +ATOM 1789 H2 HOH A 592 11.068 14.592 19.158 1.00 0.00 H +ATOM 1790 O HOH A 593 3.712 15.148 21.470 1.00 0.00 O +ATOM 1791 H1 HOH A 593 3.536 14.232 21.257 1.00 0.00 H +ATOM 1792 H2 HOH A 593 2.857 15.507 21.710 1.00 0.00 H +ATOM 1793 O HOH A 594 10.936 12.877 18.253 1.00 0.00 O +ATOM 1794 H1 HOH A 594 10.242 12.875 17.593 1.00 0.00 H +ATOM 1795 H2 HOH A 594 11.678 12.453 17.822 1.00 0.00 H +ATOM 1796 O HOH A 595 10.501 14.503 22.328 1.00 0.00 O +ATOM 1797 H1 HOH A 595 10.956 13.722 22.642 1.00 0.00 H +ATOM 1798 H2 HOH A 595 10.840 15.214 22.872 1.00 0.00 H +ATOM 1799 O HOH A 596 2.814 4.529 22.251 1.00 0.00 O +ATOM 1800 H1 HOH A 596 2.588 4.312 23.156 1.00 0.00 H +ATOM 1801 H2 HOH A 596 2.033 4.962 21.906 1.00 0.00 H +ATOM 1802 O HOH A 597 10.044 4.535 20.850 1.00 0.00 O +ATOM 1803 H1 HOH A 597 9.445 5.259 20.666 1.00 0.00 H +ATOM 1804 H2 HOH A 597 10.592 4.473 20.068 1.00 0.00 H +ATOM 1805 O HOH A 598 8.650 3.171 22.880 1.00 0.00 O +ATOM 1806 H1 HOH A 598 9.043 3.489 22.067 1.00 0.00 H +ATOM 1807 H2 HOH A 598 9.012 2.293 22.995 1.00 0.00 H +ATOM 1808 O HOH A 599 9.236 5.762 26.975 1.00 0.00 O +ATOM 1809 H1 HOH A 599 8.504 6.271 27.324 1.00 0.00 H +ATOM 1810 H2 HOH A 599 8.838 4.945 26.674 1.00 0.00 H +ATOM 1811 O HOH A 600 5.674 2.437 25.381 1.00 0.00 O +ATOM 1812 H1 HOH A 600 5.677 1.996 24.531 1.00 0.00 H +ATOM 1813 H2 HOH A 600 6.569 2.759 25.488 1.00 0.00 H +ATOM 1814 O HOH A 601 5.736 3.439 18.371 1.00 0.00 O +ATOM 1815 H1 HOH A 601 5.857 3.397 19.320 1.00 0.00 H +ATOM 1816 H2 HOH A 601 5.351 4.301 18.216 1.00 0.00 H +ATOM 1817 O HOH A 602 4.748 5.749 17.770 1.00 0.00 O +ATOM 1818 H1 HOH A 602 4.180 5.301 17.143 1.00 0.00 H +ATOM 1819 H2 HOH A 602 5.457 6.108 17.236 1.00 0.00 H +ATOM 1820 O HOH A 603 5.975 6.498 27.127 1.00 0.00 O +ATOM 1821 H1 HOH A 603 6.342 6.023 27.873 1.00 0.00 H +ATOM 1822 H2 HOH A 603 5.785 7.372 27.468 1.00 0.00 H +ATOM 1823 O HOH A 604 3.764 5.538 29.446 1.00 0.00 O +ATOM 1824 H1 HOH A 604 3.460 6.418 29.671 1.00 0.00 H +ATOM 1825 H2 HOH A 604 4.719 5.598 29.481 1.00 0.00 H +ATOM 1826 O HOH A 605 2.293 9.745 20.042 1.00 0.00 O +ATOM 1827 H1 HOH A 605 1.519 9.204 19.882 1.00 0.00 H +ATOM 1828 H2 HOH A 605 3.022 9.225 19.704 1.00 0.00 H +ATOM 1829 O HOH A 606 13.051 8.741 25.835 1.00 0.00 O +ATOM 1830 H1 HOH A 606 13.771 9.237 25.445 1.00 0.00 H +ATOM 1831 H2 HOH A 606 12.850 8.063 25.190 1.00 0.00 H +ATOM 1832 O HOH A 607 11.227 4.507 18.274 1.00 0.00 O +ATOM 1833 H1 HOH A 607 12.115 4.819 18.099 1.00 0.00 H +ATOM 1834 H2 HOH A 607 11.198 3.634 17.882 1.00 0.00 H +ATOM 1835 O HOH A 608 2.336 9.413 23.680 1.00 0.00 O +ATOM 1836 H1 HOH A 608 2.854 8.609 23.626 1.00 0.00 H +ATOM 1837 H2 HOH A 608 1.885 9.351 24.522 1.00 0.00 H +ATOM 1838 O HOH A 609 7.223 10.679 18.953 1.00 0.00 O +ATOM 1839 H1 HOH A 609 7.565 11.423 18.457 1.00 0.00 H +ATOM 1840 H2 HOH A 609 6.395 10.992 19.315 1.00 0.00 H +ATOM 1841 O HOH A 610 13.499 5.818 17.742 1.00 0.00 O +ATOM 1842 H1 HOH A 610 13.415 6.249 16.892 1.00 0.00 H +ATOM 1843 H2 HOH A 610 14.218 6.278 18.175 1.00 0.00 H +ATOM 1844 O HOH A 611 14.527 12.672 20.470 1.00 0.00 O +ATOM 1845 H1 HOH A 611 13.885 12.018 20.745 1.00 0.00 H +ATOM 1846 H2 HOH A 611 14.140 13.078 19.694 1.00 0.00 H +ATOM 1847 O HOH A 612 10.106 10.001 24.318 1.00 0.00 O +ATOM 1848 H1 HOH A 612 10.458 9.404 23.658 1.00 0.00 H +ATOM 1849 H2 HOH A 612 9.222 9.675 24.488 1.00 0.00 H +ATOM 1850 O HOH A 613 6.192 10.761 21.725 1.00 0.00 O +ATOM 1851 H1 HOH A 613 6.880 11.308 22.105 1.00 0.00 H +ATOM 1852 H2 HOH A 613 5.406 11.305 21.760 1.00 0.00 H +ATOM 1853 O HOH A 614 5.495 7.765 21.337 1.00 0.00 O +ATOM 1854 H1 HOH A 614 5.951 8.576 21.563 1.00 0.00 H +ATOM 1855 H2 HOH A 614 5.144 7.447 22.169 1.00 0.00 H +ATOM 1856 O HOH A 615 7.798 13.276 28.566 1.00 0.00 O +ATOM 1857 H1 HOH A 615 8.443 13.482 29.244 1.00 0.00 H +ATOM 1858 H2 HOH A 615 8.161 12.515 28.113 1.00 0.00 H +ATOM 1859 O HOH A 616 9.072 11.279 27.284 1.00 0.00 O +ATOM 1860 H1 HOH A 616 9.714 10.578 27.397 1.00 0.00 H +ATOM 1861 H2 HOH A 616 9.597 12.059 27.104 1.00 0.00 H +ATOM 1862 O HOH A 617 12.499 9.481 18.669 1.00 0.00 O +ATOM 1863 H1 HOH A 617 12.211 9.942 19.457 1.00 0.00 H +ATOM 1864 H2 HOH A 617 13.294 9.021 18.938 1.00 0.00 H +ATOM 1865 O HOH A 618 4.716 12.974 18.600 1.00 0.00 O +ATOM 1866 H1 HOH A 618 4.707 13.707 17.984 1.00 0.00 H +ATOM 1867 H2 HOH A 618 3.795 12.727 18.692 1.00 0.00 H +ATOM 1868 O HOH A 619 9.890 2.360 29.020 1.00 0.00 O +ATOM 1869 H1 HOH A 619 10.258 1.540 29.348 1.00 0.00 H +ATOM 1870 H2 HOH A 619 9.029 2.420 29.436 1.00 0.00 H +ATOM 1871 O HOH A 620 7.702 13.037 17.262 1.00 0.00 O +ATOM 1872 H1 HOH A 620 7.803 12.833 16.333 1.00 0.00 H +ATOM 1873 H2 HOH A 620 6.802 12.782 17.467 1.00 0.00 H +ATOM 1874 O HOH A 621 5.224 3.595 21.245 1.00 0.00 O +ATOM 1875 H1 HOH A 621 4.516 4.063 21.686 1.00 0.00 H +ATOM 1876 H2 HOH A 621 5.509 2.937 21.879 1.00 0.00 H +ATOM 1877 O HOH A 622 6.850 5.014 29.244 1.00 0.00 O +ATOM 1878 H1 HOH A 622 7.348 5.489 29.909 1.00 0.00 H +ATOM 1879 H2 HOH A 622 6.992 4.091 29.451 1.00 0.00 H +ATOM 1880 O HOH A 623 6.343 15.555 21.957 1.00 0.00 O +ATOM 1881 H1 HOH A 623 6.598 15.517 21.035 1.00 0.00 H +ATOM 1882 H2 HOH A 623 5.395 15.429 21.950 1.00 0.00 H +ATOM 1883 O HOH A 624 3.428 1.903 18.620 1.00 0.00 O +ATOM 1884 H1 HOH A 624 4.277 2.340 18.554 1.00 0.00 H +ATOM 1885 H2 HOH A 624 3.061 2.215 19.447 1.00 0.00 H +ATOM 1886 O HOH A 625 12.349 6.474 23.533 1.00 0.00 O +ATOM 1887 H1 HOH A 625 11.408 6.489 23.708 1.00 0.00 H +ATOM 1888 H2 HOH A 625 12.663 5.688 23.979 1.00 0.00 H +ATOM 1889 O HOH A 626 2.327 8.156 17.093 1.00 0.00 O +ATOM 1890 H1 HOH A 626 3.093 8.044 17.656 1.00 0.00 H +ATOM 1891 H2 HOH A 626 2.404 7.460 16.441 1.00 0.00 H +ATOM 1892 O HOH A 627 14.351 13.645 25.208 1.00 0.00 O +ATOM 1893 H1 HOH A 627 14.476 14.468 25.681 1.00 0.00 H +ATOM 1894 H2 HOH A 627 15.218 13.434 24.861 1.00 0.00 H +ATOM 1895 O HOH A 628 1.823 15.738 24.880 1.00 0.00 O +ATOM 1896 H1 HOH A 628 2.559 15.190 25.151 1.00 0.00 H +ATOM 1897 H2 HOH A 628 2.207 16.604 24.741 1.00 0.00 H +ATOM 1898 O HOH A 629 4.933 14.911 16.703 1.00 0.00 O +ATOM 1899 H1 HOH A 629 5.726 15.200 16.251 1.00 0.00 H +ATOM 1900 H2 HOH A 629 4.414 14.481 16.024 1.00 0.00 H +ATOM 1901 O HOH A 630 5.451 10.132 16.567 1.00 0.00 O +ATOM 1902 H1 HOH A 630 5.346 9.517 17.293 1.00 0.00 H +ATOM 1903 H2 HOH A 630 5.283 9.608 15.783 1.00 0.00 H +ATOM 1904 O HOH A 631 8.691 9.194 17.171 1.00 0.00 O +ATOM 1905 H1 HOH A 631 8.142 9.641 17.815 1.00 0.00 H +ATOM 1906 H2 HOH A 631 9.313 8.689 17.695 1.00 0.00 H +ATOM 1907 O HOH A 632 4.359 8.153 19.068 1.00 0.00 O +ATOM 1908 H1 HOH A 632 4.780 7.987 19.911 1.00 0.00 H +ATOM 1909 H2 HOH A 632 4.484 7.343 18.573 1.00 0.00 H +ATOM 1910 O HOH A 633 6.871 7.177 16.315 1.00 0.00 O +ATOM 1911 H1 HOH A 633 7.392 6.462 15.949 1.00 0.00 H +ATOM 1912 H2 HOH A 633 7.518 7.815 16.615 1.00 0.00 H +ATOM 1913 O HOH A 634 6.181 8.551 29.608 1.00 0.00 O +ATOM 1914 H1 HOH A 634 6.600 9.395 29.436 1.00 0.00 H +ATOM 1915 H2 HOH A 634 5.262 8.689 29.379 1.00 0.00 H +ATOM 1916 O HOH A 635 10.856 6.837 29.568 1.00 0.00 O +ATOM 1917 H1 HOH A 635 10.329 7.361 28.965 1.00 0.00 H +ATOM 1918 H2 HOH A 635 11.199 7.470 30.199 1.00 0.00 H +ATOM 1919 O HOH A 636 3.255 4.226 16.013 1.00 0.00 O +ATOM 1920 H1 HOH A 636 3.054 3.363 16.375 1.00 0.00 H +ATOM 1921 H2 HOH A 636 3.084 4.139 15.076 1.00 0.00 H +ATOM 1922 O HOH A 637 7.436 15.258 18.605 1.00 0.00 O +ATOM 1923 H1 HOH A 637 8.331 15.596 18.627 1.00 0.00 H +ATOM 1924 H2 HOH A 637 7.468 14.536 17.978 1.00 0.00 H +ATOM 1925 O HOH A 638 2.887 11.750 21.946 1.00 0.00 O +ATOM 1926 H1 HOH A 638 2.586 11.627 22.847 1.00 0.00 H +ATOM 1927 H2 HOH A 638 2.780 10.891 21.538 1.00 0.00 H +ATOM 1928 O HOH A 639 15.112 8.275 19.152 1.00 0.00 O +ATOM 1929 H1 HOH A 639 15.873 8.844 19.258 1.00 0.00 H +ATOM 1930 H2 HOH A 639 15.127 7.707 19.923 1.00 0.00 H +ATOM 1931 O HOH A 640 16.118 9.130 23.997 1.00 0.00 O +ATOM 1932 H1 HOH A 640 16.488 8.346 23.590 1.00 0.00 H +ATOM 1933 H2 HOH A 640 16.758 9.819 23.818 1.00 0.00 H +ATOM 1934 O HOH A 641 13.101 10.513 29.410 1.00 0.00 O +ATOM 1935 H1 HOH A 641 12.287 10.943 29.672 1.00 0.00 H +ATOM 1936 H2 HOH A 641 13.508 11.125 28.797 1.00 0.00 H +ATOM 1937 O HOH A 642 15.163 8.568 16.310 1.00 0.00 O +ATOM 1938 H1 HOH A 642 15.438 9.476 16.182 1.00 0.00 H +ATOM 1939 H2 HOH A 642 14.974 8.504 17.246 1.00 0.00 H +ATOM 1940 O HOH A 643 15.060 6.505 21.303 1.00 0.00 O +ATOM 1941 H1 HOH A 643 14.684 5.738 20.871 1.00 0.00 H +ATOM 1942 H2 HOH A 643 14.330 6.887 21.790 1.00 0.00 H +ATOM 1943 O HOH A 644 14.335 4.731 24.603 1.00 0.00 O +ATOM 1944 H1 HOH A 644 14.859 4.237 23.972 1.00 0.00 H +ATOM 1945 H2 HOH A 644 14.921 4.866 25.348 1.00 0.00 H +ATOM 1946 O HOH A 645 14.514 4.815 28.125 1.00 0.00 O +ATOM 1947 H1 HOH A 645 13.564 4.781 28.240 1.00 0.00 H +ATOM 1948 H2 HOH A 645 14.695 5.725 27.890 1.00 0.00 H +ATOM 1949 O HOH A 646 13.825 3.988 20.543 1.00 0.00 O +ATOM 1950 H1 HOH A 646 14.321 3.755 21.328 1.00 0.00 H +ATOM 1951 H2 HOH A 646 13.627 3.149 20.126 1.00 0.00 H +ATOM 1952 O HOH A 647 15.254 2.624 23.076 1.00 0.00 O +ATOM 1953 H1 HOH A 647 15.144 2.470 24.015 1.00 0.00 H +ATOM 1954 H2 HOH A 647 16.015 2.096 22.834 1.00 0.00 H +ATOM 1955 O HOH A 648 13.158 15.265 22.937 1.00 0.00 O +ATOM 1956 H1 HOH A 648 13.754 14.944 22.260 1.00 0.00 H +ATOM 1957 H2 HOH A 648 13.416 14.792 23.728 1.00 0.00 H +ATOM 1958 O HOH A 649 4.765 13.253 28.687 1.00 0.00 O +ATOM 1959 H1 HOH A 649 4.524 13.520 27.800 1.00 0.00 H +ATOM 1960 H2 HOH A 649 5.706 13.424 28.742 1.00 0.00 H +ATOM 1961 O HOH A 650 16.026 15.272 29.488 1.00 0.00 O +ATOM 1962 H1 HOH A 650 15.532 15.669 28.770 1.00 0.00 H +ATOM 1963 H2 HOH A 650 15.417 14.647 29.881 1.00 0.00 H +ATOM 1964 O HOH A 651 13.710 15.915 26.766 1.00 0.00 O +ATOM 1965 H1 HOH A 651 13.250 16.666 26.392 1.00 0.00 H +ATOM 1966 H2 HOH A 651 13.081 15.195 26.708 1.00 0.00 H +ATOM 1967 O HOH A 652 4.139 14.224 25.941 1.00 0.00 O +ATOM 1968 H1 HOH A 652 4.656 13.612 25.416 1.00 0.00 H +ATOM 1969 H2 HOH A 652 4.789 14.726 26.432 1.00 0.00 H +ATOM 1970 O HOH A 653 6.879 15.114 26.768 1.00 0.00 O +ATOM 1971 H1 HOH A 653 7.167 14.860 25.891 1.00 0.00 H +ATOM 1972 H2 HOH A 653 7.391 14.562 27.359 1.00 0.00 H +ATOM 1973 O HOH A 654 15.181 15.579 21.132 1.00 0.00 O +ATOM 1974 H1 HOH A 654 15.356 14.892 20.488 1.00 0.00 H +ATOM 1975 H2 HOH A 654 14.483 16.103 20.740 1.00 0.00 H +ATOM 1976 O HOH A 655 3.023 15.968 18.686 1.00 0.00 O +ATOM 1977 H1 HOH A 655 3.755 15.684 18.138 1.00 0.00 H +ATOM 1978 H2 HOH A 655 3.283 15.729 19.576 1.00 0.00 H +ATOM 1979 O HOH A 656 2.185 12.085 18.690 1.00 0.00 O +ATOM 1980 H1 HOH A 656 1.556 12.553 19.239 1.00 0.00 H +ATOM 1981 H2 HOH A 656 2.300 11.239 19.125 1.00 0.00 H +ATOM 1982 O HOH A 657 9.640 6.135 4.841 1.00 0.00 O +ATOM 1983 H1 HOH A 657 9.559 5.221 4.570 1.00 0.00 H +ATOM 1984 H2 HOH A 657 9.226 6.632 4.135 1.00 0.00 H +ATOM 1985 O HOH A 658 7.772 7.913 6.721 1.00 0.00 O +ATOM 1986 H1 HOH A 658 6.996 7.433 7.011 1.00 0.00 H +ATOM 1987 H2 HOH A 658 8.423 7.234 6.547 1.00 0.00 H +ATOM 1988 O HOH A 659 11.792 12.319 5.501 1.00 0.00 O +ATOM 1989 H1 HOH A 659 11.330 11.548 5.830 1.00 0.00 H +ATOM 1990 H2 HOH A 659 12.605 12.346 6.007 1.00 0.00 H +ATOM 1991 O HOH A 660 1.768 12.259 7.795 1.00 0.00 O +ATOM 1992 H1 HOH A 660 2.071 11.369 7.616 1.00 0.00 H +ATOM 1993 H2 HOH A 660 2.513 12.816 7.567 1.00 0.00 H +ATOM 1994 O HOH A 661 8.019 14.605 5.122 1.00 0.00 O +ATOM 1995 H1 HOH A 661 7.400 15.061 4.551 1.00 0.00 H +ATOM 1996 H2 HOH A 661 8.874 14.760 4.721 1.00 0.00 H +ATOM 1997 O HOH A 662 7.212 10.589 6.728 1.00 0.00 O +ATOM 1998 H1 HOH A 662 7.143 9.648 6.567 1.00 0.00 H +ATOM 1999 H2 HOH A 662 7.974 10.679 7.301 1.00 0.00 H +ATOM 2000 O HOH A 663 8.243 3.396 6.955 1.00 0.00 O +ATOM 2001 H1 HOH A 663 8.619 2.523 6.843 1.00 0.00 H +ATOM 2002 H2 HOH A 663 8.145 3.732 6.064 1.00 0.00 H +ATOM 2003 O HOH A 664 2.374 1.768 2.417 1.00 0.00 O +ATOM 2004 H1 HOH A 664 2.480 2.669 2.724 1.00 0.00 H +ATOM 2005 H2 HOH A 664 1.463 1.720 2.127 1.00 0.00 H +ATOM 2006 O HOH A 665 4.214 4.737 6.750 1.00 0.00 O +ATOM 2007 H1 HOH A 665 4.722 5.235 7.390 1.00 0.00 H +ATOM 2008 H2 HOH A 665 4.746 3.960 6.574 1.00 0.00 H +ATOM 2009 O HOH A 666 16.315 2.907 10.453 1.00 0.00 O +ATOM 2010 H1 HOH A 666 15.611 3.296 9.934 1.00 0.00 H +ATOM 2011 H2 HOH A 666 16.581 3.602 11.055 1.00 0.00 H +ATOM 2012 O HOH A 667 8.885 9.489 2.515 1.00 0.00 O +ATOM 2013 H1 HOH A 667 8.267 9.954 1.951 1.00 0.00 H +ATOM 2014 H2 HOH A 667 9.397 10.181 2.932 1.00 0.00 H +ATOM 2015 O HOH A 668 3.748 9.016 9.193 1.00 0.00 O +ATOM 2016 H1 HOH A 668 3.415 9.643 9.835 1.00 0.00 H +ATOM 2017 H2 HOH A 668 3.925 9.542 8.414 1.00 0.00 H +ATOM 2018 O HOH A 669 12.262 2.831 6.661 1.00 0.00 O +ATOM 2019 H1 HOH A 669 11.557 3.119 7.241 1.00 0.00 H +ATOM 2020 H2 HOH A 669 12.623 3.641 6.301 1.00 0.00 H +ATOM 2021 O HOH A 670 2.960 10.984 11.008 1.00 0.00 O +ATOM 2022 H1 HOH A 670 3.577 11.659 10.727 1.00 0.00 H +ATOM 2023 H2 HOH A 670 2.099 11.393 10.917 1.00 0.00 H +ATOM 2024 O HOH A 671 13.878 12.448 8.924 1.00 0.00 O +ATOM 2025 H1 HOH A 671 13.194 13.118 8.915 1.00 0.00 H +ATOM 2026 H2 HOH A 671 14.417 12.646 8.158 1.00 0.00 H +ATOM 2027 O HOH A 672 15.330 2.276 7.052 1.00 0.00 O +ATOM 2028 H1 HOH A 672 14.383 2.310 7.183 1.00 0.00 H +ATOM 2029 H2 HOH A 672 15.655 3.090 7.437 1.00 0.00 H +ATOM 2030 O HOH A 673 11.414 14.293 7.638 1.00 0.00 O +ATOM 2031 H1 HOH A 673 11.426 13.889 6.770 1.00 0.00 H +ATOM 2032 H2 HOH A 673 10.861 15.067 7.534 1.00 0.00 H +ATOM 2033 O HOH A 674 12.708 11.014 2.727 1.00 0.00 O +ATOM 2034 H1 HOH A 674 12.598 10.072 2.852 1.00 0.00 H +ATOM 2035 H2 HOH A 674 12.705 11.376 3.614 1.00 0.00 H +ATOM 2036 O HOH A 675 10.812 9.196 8.967 1.00 0.00 O +ATOM 2037 H1 HOH A 675 11.229 8.982 8.132 1.00 0.00 H +ATOM 2038 H2 HOH A 675 11.536 9.453 9.537 1.00 0.00 H +ATOM 2039 O HOH A 676 8.250 6.641 2.084 1.00 0.00 O +ATOM 2040 H1 HOH A 676 7.323 6.575 2.312 1.00 0.00 H +ATOM 2041 H2 HOH A 676 8.403 7.579 1.969 1.00 0.00 H +ATOM 2042 O HOH A 677 14.758 7.594 9.058 1.00 0.00 O +ATOM 2043 H1 HOH A 677 13.930 7.664 8.583 1.00 0.00 H +ATOM 2044 H2 HOH A 677 15.354 8.180 8.590 1.00 0.00 H +ATOM 2045 O HOH A 678 12.280 8.203 2.587 1.00 0.00 O +ATOM 2046 H1 HOH A 678 11.661 7.865 1.940 1.00 0.00 H +ATOM 2047 H2 HOH A 678 12.262 7.559 3.295 1.00 0.00 H +ATOM 2048 O HOH A 679 11.723 4.381 10.004 1.00 0.00 O +ATOM 2049 H1 HOH A 679 11.310 5.207 10.258 1.00 0.00 H +ATOM 2050 H2 HOH A 679 10.990 3.796 9.811 1.00 0.00 H +ATOM 2051 O HOH A 680 3.856 7.167 4.865 1.00 0.00 O +ATOM 2052 H1 HOH A 680 3.452 6.455 4.370 1.00 0.00 H +ATOM 2053 H2 HOH A 680 3.942 6.823 5.754 1.00 0.00 H +ATOM 2054 O HOH A 681 4.324 10.854 7.029 1.00 0.00 O +ATOM 2055 H1 HOH A 681 4.027 10.249 6.350 1.00 0.00 H +ATOM 2056 H2 HOH A 681 5.274 10.892 6.918 1.00 0.00 H +ATOM 2057 O HOH A 682 2.569 3.942 8.645 1.00 0.00 O +ATOM 2058 H1 HOH A 682 3.120 4.051 7.871 1.00 0.00 H +ATOM 2059 H2 HOH A 682 3.083 4.315 9.361 1.00 0.00 H +ATOM 2060 O HOH A 683 12.413 14.427 10.692 1.00 0.00 O +ATOM 2061 H1 HOH A 683 11.936 15.235 10.499 1.00 0.00 H +ATOM 2062 H2 HOH A 683 11.729 13.775 10.844 1.00 0.00 H +ATOM 2063 O HOH A 684 3.416 10.592 13.680 1.00 0.00 O +ATOM 2064 H1 HOH A 684 2.519 10.816 13.928 1.00 0.00 H +ATOM 2065 H2 HOH A 684 3.441 10.716 12.731 1.00 0.00 H +ATOM 2066 O HOH A 685 8.566 12.381 3.562 1.00 0.00 O +ATOM 2067 H1 HOH A 685 9.006 13.124 3.148 1.00 0.00 H +ATOM 2068 H2 HOH A 685 8.505 12.624 4.486 1.00 0.00 H +ATOM 2069 O HOH A 686 4.041 13.406 14.464 1.00 0.00 O +ATOM 2070 H1 HOH A 686 4.013 13.810 13.597 1.00 0.00 H +ATOM 2071 H2 HOH A 686 3.878 12.477 14.302 1.00 0.00 H +ATOM 2072 O HOH A 687 9.258 15.083 11.490 1.00 0.00 O +ATOM 2073 H1 HOH A 687 9.772 14.993 12.293 1.00 0.00 H +ATOM 2074 H2 HOH A 687 8.415 15.429 11.783 1.00 0.00 H +ATOM 2075 O HOH A 688 3.712 15.148 2.696 1.00 0.00 O +ATOM 2076 H1 HOH A 688 3.536 14.232 2.483 1.00 0.00 H +ATOM 2077 H2 HOH A 688 2.857 15.507 2.936 1.00 0.00 H +ATOM 2078 O HOH A 689 10.501 14.503 3.553 1.00 0.00 O +ATOM 2079 H1 HOH A 689 10.956 13.722 3.867 1.00 0.00 H +ATOM 2080 H2 HOH A 689 10.840 15.214 4.098 1.00 0.00 H +ATOM 2081 O HOH A 690 15.248 3.433 13.886 1.00 0.00 O +ATOM 2082 H1 HOH A 690 14.633 3.941 13.357 1.00 0.00 H +ATOM 2083 H2 HOH A 690 14.928 2.533 13.828 1.00 0.00 H +ATOM 2084 O HOH A 691 12.310 3.493 12.482 1.00 0.00 O +ATOM 2085 H1 HOH A 691 11.460 3.194 12.803 1.00 0.00 H +ATOM 2086 H2 HOH A 691 12.150 3.737 11.570 1.00 0.00 H +ATOM 2087 O HOH A 692 9.405 4.993 14.582 1.00 0.00 O +ATOM 2088 H1 HOH A 692 9.731 4.160 14.242 1.00 0.00 H +ATOM 2089 H2 HOH A 692 10.193 5.516 14.729 1.00 0.00 H +ATOM 2090 O HOH A 693 2.814 4.529 3.477 1.00 0.00 O +ATOM 2091 H1 HOH A 693 2.588 4.312 4.381 1.00 0.00 H +ATOM 2092 H2 HOH A 693 2.033 4.962 3.131 1.00 0.00 H +ATOM 2093 O HOH A 694 10.044 4.535 2.076 1.00 0.00 O +ATOM 2094 H1 HOH A 694 9.445 5.259 1.892 1.00 0.00 H +ATOM 2095 H2 HOH A 694 10.592 4.473 1.293 1.00 0.00 H +ATOM 2096 O HOH A 695 5.254 5.427 14.143 1.00 0.00 O +ATOM 2097 H1 HOH A 695 5.158 4.487 13.993 1.00 0.00 H +ATOM 2098 H2 HOH A 695 6.097 5.649 13.747 1.00 0.00 H +ATOM 2099 O HOH A 696 8.650 3.171 4.106 1.00 0.00 O +ATOM 2100 H1 HOH A 696 9.043 3.489 3.293 1.00 0.00 H +ATOM 2101 H2 HOH A 696 9.012 2.293 4.220 1.00 0.00 H +ATOM 2102 O HOH A 697 6.960 1.922 15.366 1.00 0.00 O +ATOM 2103 H1 HOH A 697 6.270 1.729 16.000 1.00 0.00 H +ATOM 2104 H2 HOH A 697 7.703 2.206 15.898 1.00 0.00 H +ATOM 2105 O HOH A 698 9.236 5.762 8.201 1.00 0.00 O +ATOM 2106 H1 HOH A 698 8.504 6.271 8.550 1.00 0.00 H +ATOM 2107 H2 HOH A 698 8.838 4.945 7.900 1.00 0.00 H +ATOM 2108 O HOH A 699 5.674 2.437 6.606 1.00 0.00 O +ATOM 2109 H1 HOH A 699 5.677 1.996 5.757 1.00 0.00 H +ATOM 2110 H2 HOH A 699 6.569 2.759 6.714 1.00 0.00 H +ATOM 2111 O HOH A 700 5.975 6.498 8.353 1.00 0.00 O +ATOM 2112 H1 HOH A 700 6.342 6.023 9.099 1.00 0.00 H +ATOM 2113 H2 HOH A 700 5.785 7.372 8.694 1.00 0.00 H +ATOM 2114 O HOH A 701 3.764 5.538 10.671 1.00 0.00 O +ATOM 2115 H1 HOH A 701 3.460 6.418 10.896 1.00 0.00 H +ATOM 2116 H2 HOH A 701 4.719 5.598 10.707 1.00 0.00 H +ATOM 2117 O HOH A 702 13.051 8.741 7.061 1.00 0.00 O +ATOM 2118 H1 HOH A 702 13.771 9.237 6.670 1.00 0.00 H +ATOM 2119 H2 HOH A 702 12.850 8.063 6.416 1.00 0.00 H +ATOM 2120 O HOH A 703 8.433 8.812 12.948 1.00 0.00 O +ATOM 2121 H1 HOH A 703 8.367 7.892 12.693 1.00 0.00 H +ATOM 2122 H2 HOH A 703 7.804 8.910 13.662 1.00 0.00 H +ATOM 2123 O HOH A 704 2.336 9.413 4.906 1.00 0.00 O +ATOM 2124 H1 HOH A 704 2.854 8.609 4.852 1.00 0.00 H +ATOM 2125 H2 HOH A 704 1.885 9.351 5.748 1.00 0.00 H +ATOM 2126 O HOH A 705 3.022 6.837 14.702 1.00 0.00 O +ATOM 2127 H1 HOH A 705 2.722 6.983 13.805 1.00 0.00 H +ATOM 2128 H2 HOH A 705 3.793 6.278 14.610 1.00 0.00 H +ATOM 2129 O HOH A 706 8.365 11.634 12.698 1.00 0.00 O +ATOM 2130 H1 HOH A 706 8.379 10.702 12.480 1.00 0.00 H +ATOM 2131 H2 HOH A 706 7.657 11.720 13.337 1.00 0.00 H +ATOM 2132 O HOH A 707 14.576 8.275 12.045 1.00 0.00 O +ATOM 2133 H1 HOH A 707 13.851 8.868 11.848 1.00 0.00 H +ATOM 2134 H2 HOH A 707 15.104 8.267 11.246 1.00 0.00 H +ATOM 2135 O HOH A 708 10.106 10.001 5.543 1.00 0.00 O +ATOM 2136 H1 HOH A 708 10.458 9.404 4.883 1.00 0.00 H +ATOM 2137 H2 HOH A 708 9.222 9.675 5.714 1.00 0.00 H +ATOM 2138 O HOH A 709 6.192 10.761 2.950 1.00 0.00 O +ATOM 2139 H1 HOH A 709 6.880 11.308 3.331 1.00 0.00 H +ATOM 2140 H2 HOH A 709 5.406 11.305 2.985 1.00 0.00 H +ATOM 2141 O HOH A 710 5.495 7.765 2.563 1.00 0.00 O +ATOM 2142 H1 HOH A 710 5.951 8.576 2.789 1.00 0.00 H +ATOM 2143 H2 HOH A 710 5.144 7.447 3.395 1.00 0.00 H +ATOM 2144 O HOH A 711 7.798 13.276 9.792 1.00 0.00 O +ATOM 2145 H1 HOH A 711 8.443 13.482 10.469 1.00 0.00 H +ATOM 2146 H2 HOH A 711 8.161 12.515 9.339 1.00 0.00 H +ATOM 2147 O HOH A 712 9.072 11.279 8.510 1.00 0.00 O +ATOM 2148 H1 HOH A 712 9.714 10.578 8.623 1.00 0.00 H +ATOM 2149 H2 HOH A 712 9.597 12.059 8.329 1.00 0.00 H +ATOM 2150 O HOH A 713 10.845 12.079 11.713 1.00 0.00 O +ATOM 2151 H1 HOH A 713 11.181 12.665 12.391 1.00 0.00 H +ATOM 2152 H2 HOH A 713 9.925 11.948 11.943 1.00 0.00 H +ATOM 2153 O HOH A 714 6.674 12.128 14.882 1.00 0.00 O +ATOM 2154 H1 HOH A 714 6.354 11.409 15.427 1.00 0.00 H +ATOM 2155 H2 HOH A 714 6.000 12.803 14.956 1.00 0.00 H +ATOM 2156 O HOH A 715 9.890 2.360 10.246 1.00 0.00 O +ATOM 2157 H1 HOH A 715 10.258 1.540 10.574 1.00 0.00 H +ATOM 2158 H2 HOH A 715 9.029 2.420 10.661 1.00 0.00 H +ATOM 2159 O HOH A 716 5.224 3.595 2.470 1.00 0.00 O +ATOM 2160 H1 HOH A 716 4.516 4.063 2.912 1.00 0.00 H +ATOM 2161 H2 HOH A 716 5.509 2.937 3.105 1.00 0.00 H +ATOM 2162 O HOH A 717 6.850 5.014 10.470 1.00 0.00 O +ATOM 2163 H1 HOH A 717 7.348 5.489 11.135 1.00 0.00 H +ATOM 2164 H2 HOH A 717 6.992 4.091 10.677 1.00 0.00 H +ATOM 2165 O HOH A 718 6.343 15.555 3.183 1.00 0.00 O +ATOM 2166 H1 HOH A 718 6.598 15.517 2.261 1.00 0.00 H +ATOM 2167 H2 HOH A 718 5.395 15.429 3.176 1.00 0.00 H +ATOM 2168 O HOH A 719 12.349 6.474 4.759 1.00 0.00 O +ATOM 2169 H1 HOH A 719 11.408 6.489 4.933 1.00 0.00 H +ATOM 2170 H2 HOH A 719 12.663 5.688 5.205 1.00 0.00 H +ATOM 2171 O HOH A 720 14.351 13.645 6.434 1.00 0.00 O +ATOM 2172 H1 HOH A 720 14.476 14.468 6.906 1.00 0.00 H +ATOM 2173 H2 HOH A 720 15.218 13.434 6.086 1.00 0.00 H +ATOM 2174 O HOH A 721 1.823 15.738 6.106 1.00 0.00 O +ATOM 2175 H1 HOH A 721 2.559 15.190 6.377 1.00 0.00 H +ATOM 2176 H2 HOH A 721 2.207 16.604 5.966 1.00 0.00 H +ATOM 2177 O HOH A 722 9.665 11.031 15.242 1.00 0.00 O +ATOM 2178 H1 HOH A 722 9.059 11.054 14.501 1.00 0.00 H +ATOM 2179 H2 HOH A 722 9.361 10.299 15.779 1.00 0.00 H +ATOM 2180 O HOH A 723 11.095 14.759 13.853 1.00 0.00 O +ATOM 2181 H1 HOH A 723 12.047 14.675 13.803 1.00 0.00 H +ATOM 2182 H2 HOH A 723 10.948 15.423 14.526 1.00 0.00 H +ATOM 2183 O HOH A 724 5.602 8.817 13.771 1.00 0.00 O +ATOM 2184 H1 HOH A 724 4.837 9.386 13.687 1.00 0.00 H +ATOM 2185 H2 HOH A 724 5.784 8.525 12.878 1.00 0.00 H +ATOM 2186 O HOH A 725 12.745 10.548 14.329 1.00 0.00 O +ATOM 2187 H1 HOH A 725 13.486 10.886 13.826 1.00 0.00 H +ATOM 2188 H2 HOH A 725 11.982 10.717 13.776 1.00 0.00 H +ATOM 2189 O HOH A 726 2.521 4.132 13.100 1.00 0.00 O +ATOM 2190 H1 HOH A 726 1.991 3.642 12.473 1.00 0.00 H +ATOM 2191 H2 HOH A 726 3.190 4.561 12.566 1.00 0.00 H +ATOM 2192 O HOH A 727 11.419 8.599 12.864 1.00 0.00 O +ATOM 2193 H1 HOH A 727 11.833 8.754 13.714 1.00 0.00 H +ATOM 2194 H2 HOH A 727 10.484 8.725 13.027 1.00 0.00 H +ATOM 2195 O HOH A 728 11.891 5.939 14.868 1.00 0.00 O +ATOM 2196 H1 HOH A 728 12.474 5.184 14.780 1.00 0.00 H +ATOM 2197 H2 HOH A 728 12.068 6.470 14.092 1.00 0.00 H +ATOM 2198 O HOH A 729 6.181 8.551 10.834 1.00 0.00 O +ATOM 2199 H1 HOH A 729 6.600 9.395 10.662 1.00 0.00 H +ATOM 2200 H2 HOH A 729 5.262 8.689 10.605 1.00 0.00 H +ATOM 2201 O HOH A 730 8.517 6.283 12.218 1.00 0.00 O +ATOM 2202 H1 HOH A 730 8.637 5.687 12.957 1.00 0.00 H +ATOM 2203 H2 HOH A 730 9.377 6.320 11.798 1.00 0.00 H +ATOM 2204 O HOH A 731 10.856 6.837 10.794 1.00 0.00 O +ATOM 2205 H1 HOH A 731 10.329 7.361 10.191 1.00 0.00 H +ATOM 2206 H2 HOH A 731 11.199 7.470 11.425 1.00 0.00 H +ATOM 2207 O HOH A 732 4.032 14.857 11.950 1.00 0.00 O +ATOM 2208 H1 HOH A 732 3.494 15.581 11.631 1.00 0.00 H +ATOM 2209 H2 HOH A 732 4.285 14.380 11.160 1.00 0.00 H +ATOM 2210 O HOH A 733 5.284 2.825 13.475 1.00 0.00 O +ATOM 2211 H1 HOH A 733 5.874 2.517 14.163 1.00 0.00 H +ATOM 2212 H2 HOH A 733 4.466 2.353 13.631 1.00 0.00 H +ATOM 2213 O HOH A 734 10.103 2.442 13.709 1.00 0.00 O +ATOM 2214 H1 HOH A 734 9.415 1.780 13.644 1.00 0.00 H +ATOM 2215 H2 HOH A 734 10.824 1.996 14.154 1.00 0.00 H +ATOM 2216 O HOH A 735 6.888 16.092 12.208 1.00 0.00 O +ATOM 2217 H1 HOH A 735 6.814 16.995 12.516 1.00 0.00 H +ATOM 2218 H2 HOH A 735 5.986 15.773 12.181 1.00 0.00 H +ATOM 2219 O HOH A 736 2.887 11.750 3.172 1.00 0.00 O +ATOM 2220 H1 HOH A 736 2.586 11.627 4.072 1.00 0.00 H +ATOM 2221 H2 HOH A 736 2.780 10.891 2.764 1.00 0.00 H +ATOM 2222 O HOH A 737 16.118 9.130 5.222 1.00 0.00 O +ATOM 2223 H1 HOH A 737 16.488 8.346 4.816 1.00 0.00 H +ATOM 2224 H2 HOH A 737 16.758 9.819 5.044 1.00 0.00 H +ATOM 2225 O HOH A 738 13.101 10.513 10.635 1.00 0.00 O +ATOM 2226 H1 HOH A 738 12.287 10.943 10.898 1.00 0.00 H +ATOM 2227 H2 HOH A 738 13.508 11.125 10.022 1.00 0.00 H +ATOM 2228 O HOH A 739 15.060 6.505 2.528 1.00 0.00 O +ATOM 2229 H1 HOH A 739 14.684 5.738 2.096 1.00 0.00 H +ATOM 2230 H2 HOH A 739 14.330 6.887 3.016 1.00 0.00 H +ATOM 2231 O HOH A 740 14.450 5.652 12.162 1.00 0.00 O +ATOM 2232 H1 HOH A 740 14.219 5.423 11.262 1.00 0.00 H +ATOM 2233 H2 HOH A 740 14.710 6.572 12.117 1.00 0.00 H +ATOM 2234 O HOH A 741 14.335 4.731 5.829 1.00 0.00 O +ATOM 2235 H1 HOH A 741 14.859 4.237 5.198 1.00 0.00 H +ATOM 2236 H2 HOH A 741 14.921 4.866 6.574 1.00 0.00 H +ATOM 2237 O HOH A 742 14.514 4.815 9.351 1.00 0.00 O +ATOM 2238 H1 HOH A 742 13.564 4.781 9.466 1.00 0.00 H +ATOM 2239 H2 HOH A 742 14.695 5.725 9.116 1.00 0.00 H +ATOM 2240 O HOH A 743 13.825 3.988 1.768 1.00 0.00 O +ATOM 2241 H1 HOH A 743 14.321 3.755 2.553 1.00 0.00 H +ATOM 2242 H2 HOH A 743 13.627 3.149 1.352 1.00 0.00 H +ATOM 2243 O HOH A 744 15.254 2.624 4.302 1.00 0.00 O +ATOM 2244 H1 HOH A 744 15.144 2.470 5.240 1.00 0.00 H +ATOM 2245 H2 HOH A 744 16.015 2.096 4.060 1.00 0.00 H +ATOM 2246 O HOH A 745 13.158 15.265 4.162 1.00 0.00 O +ATOM 2247 H1 HOH A 745 13.754 14.944 3.486 1.00 0.00 H +ATOM 2248 H2 HOH A 745 13.416 14.792 4.954 1.00 0.00 H +ATOM 2249 O HOH A 746 4.765 13.253 9.912 1.00 0.00 O +ATOM 2250 H1 HOH A 746 4.524 13.520 9.025 1.00 0.00 H +ATOM 2251 H2 HOH A 746 5.706 13.424 9.967 1.00 0.00 H +ATOM 2252 O HOH A 747 16.026 15.272 10.713 1.00 0.00 O +ATOM 2253 H1 HOH A 747 15.532 15.669 9.996 1.00 0.00 H +ATOM 2254 H2 HOH A 747 15.417 14.647 11.107 1.00 0.00 H +ATOM 2255 O HOH A 748 13.710 15.915 7.992 1.00 0.00 O +ATOM 2256 H1 HOH A 748 13.250 16.666 7.618 1.00 0.00 H +ATOM 2257 H2 HOH A 748 13.081 15.195 7.933 1.00 0.00 H +ATOM 2258 O HOH A 749 4.139 14.224 7.167 1.00 0.00 O +ATOM 2259 H1 HOH A 749 4.656 13.612 6.642 1.00 0.00 H +ATOM 2260 H2 HOH A 749 4.789 14.726 7.658 1.00 0.00 H +ATOM 2261 O HOH A 750 6.879 15.114 7.994 1.00 0.00 O +ATOM 2262 H1 HOH A 750 7.167 14.860 7.117 1.00 0.00 H +ATOM 2263 H2 HOH A 750 7.391 14.562 8.584 1.00 0.00 H +ATOM 2264 O HOH A 751 6.946 16.036 15.360 1.00 0.00 O +ATOM 2265 H1 HOH A 751 7.873 15.800 15.404 1.00 0.00 H +ATOM 2266 H2 HOH A 751 6.931 16.863 14.879 1.00 0.00 H +ATOM 2267 O HOH A 752 15.181 15.579 2.358 1.00 0.00 O +ATOM 2268 H1 HOH A 752 15.356 14.892 1.714 1.00 0.00 H +ATOM 2269 H2 HOH A 752 14.483 16.103 1.966 1.00 0.00 H +TER 2270 HOH A 752 +CONECT 1 2 +CONECT 2 3 4 1 5 +CONECT 3 2 +CONECT 4 2 +CONECT 5 6 7 2 +CONECT 6 5 +CONECT 7 5 +CONECT 15 17 +CONECT 17 18 15 19 +CONECT 18 17 +CONECT 19 20 21 22 17 +CONECT 20 19 +CONECT 21 19 +CONECT 22 19 +END diff --git a/setup.py b/setup.py index 0efb022..3105952 100644 --- a/setup.py +++ b/setup.py @@ -75,6 +75,21 @@ language="c", ) ) +extentions.append( + Extension( + "moleculekit.binpos", + sources=[ + "moleculekit/fileformats/binpos/src/binposplugin.c", + "moleculekit/fileformats/binpos/binpos.pyx", + ], + include_dirs=[ + "moleculekit/fileformats/binpos/include/", + "moleculekit/fileformats/binpos/", + numpy.get_include(), + ], + language="c", + ) +) extentions.append( Extension( "moleculekit.tmalign",