Skip to content

GitLab

Commit 15c272fd authored by Peter Eastman's avatar Peter Eastman
Browse files

Implemented addSolvent()

parent de404267
Show whitespace changes
Inline Side-by-side
Showing with 10998 additions and 20 deletions
wrappers/python/CMakeLists.txt
View file @ 15c272fd
......@@ -37,6 +37,7 @@ foreach(SUBDIR ${SUBDIRS})
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.i"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.sh"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.xml"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.pdb"
)
foreach(file ${STAGING_INPUT_FILES1})
set(STAGING_INPUT_FILES ${STAGING_INPUT_FILES} "${file}")
......
wrappers/python/setup.py
View file @ 15c272fd
......@@ -93,7 +93,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
setupKeywords["package_data"] = {"simtk" : [],
"simtk.unit" : [],
"simtk.openmm" : [],
"simtk.openmm.app" : ['data/*.xml'],
"simtk.openmm.app" : ['data/*.xml', 'data/*.pdb'],
"simtk.openmm.app.internal" : []}
setupKeywords["platforms"] = ["Linux", "Mac OS X", "Windows"]
setupKeywords["description"] = \
......
wrappers/python/simtk/openmm/app/data/tip3p.pdb 0 → 100644
View file @ 15c272fd
CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 1
ATOM 1 O HOH A 1 4.125 13.679 13.761 1.00 0.00
ATOM 2 H1 HOH A 1 4.025 14.428 14.348 1.00 0.00
ATOM 3 H2 HOH A 1 4.670 13.062 14.249 1.00 0.00
ATOM 4 O HOH A 2 19.406 17.008 3.462 1.00 0.00
ATOM 5 H1 HOH A 2 19.311 16.130 3.832 1.00 0.00
ATOM 6 H2 HOH A 2 18.641 17.113 2.897 1.00 0.00
ATOM 7 O HOH A 3 21.292 5.267 29.931 1.00 0.00
ATOM 8 H1 HOH A 3 20.545 4.958 30.444 1.00 0.00
ATOM 9 H2 HOH A 3 20.924 5.930 29.347 1.00 0.00
ATOM 10 O HOH A 4 6.968 27.278 4.133 1.00 0.00
ATOM 11 H1 HOH A 4 6.263 26.721 4.463 1.00 0.00
ATOM 12 H2 HOH A 4 6.993 28.017 4.741 1.00 0.00
ATOM 13 O HOH A 5 21.129 1.153 21.735 1.00 0.00
ATOM 14 H1 HOH A 5 20.969 0.304 21.323 1.00 0.00
ATOM 15 H2 HOH A 5 21.639 1.642 21.089 1.00 0.00
ATOM 16 O HOH A 6 6.715 18.714 21.470 1.00 0.00
ATOM 17 H1 HOH A 6 6.388 19.369 22.088 1.00 0.00
ATOM 18 H2 HOH A 6 7.657 18.877 21.425 1.00 0.00
ATOM 19 O HOH A 7 11.889 11.972 12.081 1.00 0.00
ATOM 20 H1 HOH A 7 11.294 11.249 12.280 1.00 0.00
ATOM 21 H2 HOH A 7 12.761 11.580 12.109 1.00 0.00
ATOM 22 O HOH A 8 5.883 6.973 8.701 1.00 0.00
ATOM 23 H1 HOH A 8 5.418 6.176 8.448 1.00 0.00
ATOM 24 H2 HOH A 8 5.907 7.500 7.902 1.00 0.00
ATOM 25 O HOH A 9 15.109 17.832 15.605 1.00 0.00
ATOM 26 H1 HOH A 9 14.298 17.650 15.130 1.00 0.00
ATOM 27 H2 HOH A 9 15.794 17.776 14.938 1.00 0.00
ATOM 28 O HOH A 10 0.640 14.077 8.536 1.00 0.00
ATOM 29 H1 HOH A 10 -0.183 14.397 8.164 1.00 0.00
ATOM 30 H2 HOH A 10 0.913 13.376 7.945 1.00 0.00
ATOM 31 O HOH A 11 18.860 18.617 9.284 1.00 0.00
ATOM 32 H1 HOH A 11 18.473 18.176 10.041 1.00 0.00
ATOM 33 H2 HOH A 11 18.153 19.160 8.936 1.00 0.00
ATOM 34 O HOH A 12 9.068 8.686 17.826 1.00 0.00
ATOM 35 H1 HOH A 12 8.462 8.253 18.428 1.00 0.00
ATOM 36 H2 HOH A 12 9.398 7.980 17.270 1.00 0.00
ATOM 37 O HOH A 13 11.230 11.352 5.704 1.00 0.00
ATOM 38 H1 HOH A 13 10.646 11.802 6.314 1.00 0.00
ATOM 39 H2 HOH A 13 11.683 10.701 6.240 1.00 0.00
ATOM 40 O HOH A 14 17.471 15.231 17.908 1.00 0.00
ATOM 41 H1 HOH A 14 17.952 15.148 18.732 1.00 0.00
ATOM 42 H2 HOH A 14 18.136 15.112 17.230 1.00 0.00
ATOM 43 O HOH A 15 22.084 9.508 6.336 1.00 0.00
ATOM 44 H1 HOH A 15 21.995 9.742 5.412 1.00 0.00
ATOM 45 H2 HOH A 15 22.743 10.115 6.674 1.00 0.00
ATOM 46 O HOH A 16 5.619 13.690 8.950 1.00 0.00
ATOM 47 H1 HOH A 16 5.769 13.721 9.895 1.00 0.00
ATOM 48 H2 HOH A 16 4.758 14.090 8.830 1.00 0.00
ATOM 49 O HOH A 17 29.312 18.964 15.202 1.00 0.00
ATOM 50 H1 HOH A 17 29.652 19.537 15.890 1.00 0.00
ATOM 51 H2 HOH A 17 29.902 19.102 14.461 1.00 0.00
ATOM 52 O HOH A 18 2.537 7.167 28.847 1.00 0.00
ATOM 53 H1 HOH A 18 3.278 7.579 29.293 1.00 0.00
ATOM 54 H2 HOH A 18 2.867 6.964 27.972 1.00 0.00
ATOM 55 O HOH A 19 12.935 25.556 14.198 1.00 0.00
ATOM 56 H1 HOH A 19 13.868 25.364 14.109 1.00 0.00
ATOM 57 H2 HOH A 19 12.528 25.125 13.447 1.00 0.00
ATOM 58 O HOH A 20 28.041 5.567 5.549 1.00 0.00
ATOM 59 H1 HOH A 20 27.101 5.687 5.413 1.00 0.00
ATOM 60 H2 HOH A 20 28.220 4.683 5.230 1.00 0.00
ATOM 61 O HOH A 21 18.367 21.363 0.681 1.00 0.00
ATOM 62 H1 HOH A 21 17.713 22.053 0.567 1.00 0.00
ATOM 63 H2 HOH A 21 18.283 20.821 -0.103 1.00 0.00
ATOM 64 O HOH A 22 10.689 15.988 6.665 1.00 0.00
ATOM 65 H1 HOH A 22 11.138 16.829 6.749 1.00 0.00
ATOM 66 H2 HOH A 22 9.881 16.097 7.167 1.00 0.00
ATOM 67 O HOH A 23 18.436 4.861 25.046 1.00 0.00
ATOM 68 H1 HOH A 23 18.119 4.518 25.881 1.00 0.00
ATOM 69 H2 HOH A 23 18.376 4.120 24.443 1.00 0.00
ATOM 70 O HOH A 24 28.804 9.943 15.773 1.00 0.00
ATOM 71 H1 HOH A 24 27.865 10.004 15.599 1.00 0.00
ATOM 72 H2 HOH A 24 28.861 9.600 16.665 1.00 0.00
ATOM 73 O HOH A 25 2.393 20.774 3.846 1.00 0.00
ATOM 74 H1 HOH A 25 3.186 21.310 3.847 1.00 0.00
ATOM 75 H2 HOH A 25 2.677 19.924 4.182 1.00 0.00
ATOM 76 O HOH A 26 17.982 14.460 10.665 1.00 0.00
ATOM 77 H1 HOH A 26 17.256 14.368 10.048 1.00 0.00
ATOM 78 H2 HOH A 26 17.708 13.960 11.434 1.00 0.00
ATOM 79 O HOH A 27 9.659 24.007 30.186 1.00 0.00
ATOM 80 H1 HOH A 27 9.052 24.598 29.741 1.00 0.00
ATOM 81 H2 HOH A 27 10.527 24.351 29.975 1.00 0.00
ATOM 82 O HOH A 28 13.534 14.682 0.535 1.00 0.00
ATOM 83 H1 HOH A 28 12.905 13.981 0.706 1.00 0.00
ATOM 84 H2 HOH A 28 13.082 15.267 -0.073 1.00 0.00
ATOM 85 O HOH A 29 16.937 22.032 13.367 1.00 0.00
ATOM 86 H1 HOH A 29 17.282 22.908 13.198 1.00 0.00
ATOM 87 H2 HOH A 29 17.667 21.444 13.173 1.00 0.00
ATOM 88 O HOH A 30 4.436 28.790 26.234 1.00 0.00
ATOM 89 H1 HOH A 30 4.902 28.113 25.743 1.00 0.00
ATOM 90 H2 HOH A 30 3.788 29.131 25.617 1.00 0.00
ATOM 91 O HOH A 31 11.764 23.122 8.543 1.00 0.00
ATOM 92 H1 HOH A 31 11.694 23.886 7.972 1.00 0.00
ATOM 93 H2 HOH A 31 12.080 22.422 7.971 1.00 0.00
ATOM 94 O HOH A 32 14.535 26.053 1.891 1.00 0.00
ATOM 95 H1 HOH A 32 15.159 26.047 1.165 1.00 0.00
ATOM 96 H2 HOH A 32 14.976 25.568 2.589 1.00 0.00
ATOM 97 O HOH A 33 1.593 7.872 5.138 1.00 0.00
ATOM 98 H1 HOH A 33 1.917 7.084 4.703 1.00 0.00
ATOM 99 H2 HOH A 33 2.379 8.298 5.481 1.00 0.00
ATOM 100 O HOH A 34 4.382 1.699 16.638 1.00 0.00
ATOM 101 H1 HOH A 34 3.451 1.836 16.464 1.00 0.00
ATOM 102 H2 HOH A 34 4.772 1.575 15.773 1.00 0.00
ATOM 103 O HOH A 35 16.982 14.385 28.385 1.00 0.00
ATOM 104 H1 HOH A 35 17.824 13.987 28.606 1.00 0.00
ATOM 105 H2 HOH A 35 17.145 14.850 27.564 1.00 0.00
ATOM 106 O HOH A 36 11.023 2.185 18.146 1.00 0.00
ATOM 107 H1 HOH A 36 10.761 3.106 18.139 1.00 0.00
ATOM 108 H2 HOH A 36 11.696 2.132 18.824 1.00 0.00
ATOM 109 O HOH A 37 15.159 0.684 8.872 1.00 0.00
ATOM 110 H1 HOH A 37 14.769 1.432 8.420 1.00 0.00
ATOM 111 H2 HOH A 37 15.094 -0.036 8.245 1.00 0.00
ATOM 112 O HOH A 38 15.423 14.039 13.095 1.00 0.00
ATOM 113 H1 HOH A 38 14.814 13.985 13.832 1.00 0.00
ATOM 114 H2 HOH A 38 14.872 14.260 12.344 1.00 0.00
ATOM 115 O HOH A 39 6.879 26.930 9.758 1.00 0.00
ATOM 116 H1 HOH A 39 7.096 27.813 10.056 1.00 0.00
ATOM 117 H2 HOH A 39 7.021 26.954 8.812 1.00 0.00
ATOM 118 O HOH A 40 12.281 9.080 26.960 1.00 0.00
ATOM 119 H1 HOH A 40 11.880 9.831 26.524 1.00 0.00
ATOM 120 H2 HOH A 40 12.990 9.456 27.482 1.00 0.00
ATOM 121 O HOH A 41 28.539 15.575 7.643 1.00 0.00
ATOM 122 H1 HOH A 41 28.453 16.153 6.885 1.00 0.00
ATOM 123 H2 HOH A 41 28.192 16.085 8.375 1.00 0.00
ATOM 124 O HOH A 42 8.358 6.388 3.502 1.00 0.00
ATOM 125 H1 HOH A 42 9.022 6.910 3.052 1.00 0.00
ATOM 126 H2 HOH A 42 7.992 6.981 4.159 1.00 0.00
ATOM 127 O HOH A 43 24.389 9.415 17.365 1.00 0.00
ATOM 128 H1 HOH A 43 24.725 8.522 17.295 1.00 0.00
ATOM 129 H2 HOH A 43 24.295 9.563 18.306 1.00 0.00
ATOM 130 O HOH A 44 7.798 13.774 7.092 1.00 0.00
ATOM 131 H1 HOH A 44 7.163 13.513 7.759 1.00 0.00
ATOM 132 H2 HOH A 44 8.369 13.012 6.993 1.00 0.00
ATOM 133 O HOH A 45 9.090 2.811 12.301 1.00 0.00
ATOM 134 H1 HOH A 45 9.270 3.267 11.479 1.00 0.00
ATOM 135 H2 HOH A 45 9.777 3.110 12.898 1.00 0.00
ATOM 136 O HOH A 46 15.855 13.997 9.011 1.00 0.00
ATOM 137 H1 HOH A 46 15.169 14.570 8.669 1.00 0.00
ATOM 138 H2 HOH A 46 15.406 13.175 9.208 1.00 0.00
ATOM 139 O HOH A 47 7.653 17.305 12.502 1.00 0.00
ATOM 140 H1 HOH A 47 7.137 17.898 13.049 1.00 0.00
ATOM 141 H2 HOH A 47 7.618 16.465 12.960 1.00 0.00
ATOM 142 O HOH A 48 22.459 3.609 2.664 1.00 0.00
ATOM 143 H1 HOH A 48 21.686 3.579 2.100 1.00 0.00
ATOM 144 H2 HOH A 48 22.802 4.496 2.553 1.00 0.00
ATOM 145 O HOH A 49 21.233 20.505 14.947 1.00 0.00
ATOM 146 H1 HOH A 49 20.880 21.042 15.657 1.00 0.00
ATOM 147 H2 HOH A 49 21.952 21.025 14.587 1.00 0.00
ATOM 148 O HOH A 50 7.212 8.207 29.852 1.00 0.00
ATOM 149 H1 HOH A 50 7.364 8.746 30.628 1.00 0.00
ATOM 150 H2 HOH A 50 8.069 8.145 29.431 1.00 0.00
ATOM 151 O HOH A 51 10.414 25.888 26.795 1.00 0.00
ATOM 152 H1 HOH A 51 10.406 26.287 25.925 1.00 0.00
ATOM 153 H2 HOH A 51 9.620 26.217 27.217 1.00 0.00
ATOM 154 O HOH A 52 11.196 26.301 1.558 1.00 0.00
ATOM 155 H1 HOH A 52 11.255 27.251 1.660 1.00 0.00
ATOM 156 H2 HOH A 52 11.643 25.949 2.327 1.00 0.00
ATOM 157 O HOH A 53 4.691 3.615 12.347 1.00 0.00
ATOM 158 H1 HOH A 53 3.838 3.954 12.073 1.00 0.00
ATOM 159 H2 HOH A 53 5.235 4.395 12.454 1.00 0.00
ATOM 160 O HOH A 54 13.151 12.323 27.058 1.00 0.00
ATOM 161 H1 HOH A 54 13.578 12.051 26.245 1.00 0.00
ATOM 162 H2 HOH A 54 13.866 12.408 27.688 1.00 0.00
ATOM 163 O HOH A 55 11.370 20.821 12.980 1.00 0.00
ATOM 164 H1 HOH A 55 11.349 21.590 12.409 1.00 0.00
ATOM 165 H2 HOH A 55 12.291 20.562 12.999 1.00 0.00
ATOM 166 O HOH A 56 15.575 4.506 23.208 1.00 0.00
ATOM 167 H1 HOH A 56 16.127 5.147 22.760 1.00 0.00
ATOM 168 H2 HOH A 56 15.271 3.923 22.513 1.00 0.00
ATOM 169 O HOH A 57 14.537 19.530 7.807 1.00 0.00
ATOM 170 H1 HOH A 57 14.025 18.965 8.385 1.00 0.00
ATOM 171 H2 HOH A 57 13.911 20.184 7.495 1.00 0.00
ATOM 172 O HOH A 58 4.921 14.084 6.054 1.00 0.00
ATOM 173 H1 HOH A 58 5.247 13.285 6.469 1.00 0.00
ATOM 174 H2 HOH A 58 4.400 14.512 6.733 1.00 0.00
ATOM 175 O HOH A 59 11.946 4.935 18.431 1.00 0.00
ATOM 176 H1 HOH A 59 12.815 5.321 18.324 1.00 0.00
ATOM 177 H2 HOH A 59 11.770 4.996 19.370 1.00 0.00
ATOM 178 O HOH A 60 3.004 23.725 4.993 1.00 0.00
ATOM 179 H1 HOH A 60 2.564 23.135 5.605 1.00 0.00
ATOM 180 H2 HOH A 60 3.795 23.254 4.731 1.00 0.00
ATOM 181 O HOH A 61 9.395 6.002 13.560 1.00 0.00
ATOM 182 H1 HOH A 61 8.472 5.825 13.741 1.00 0.00
ATOM 183 H2 HOH A 61 9.549 5.614 12.699 1.00 0.00
ATOM 184 O HOH A 62 6.463 19.051 14.211 1.00 0.00
ATOM 185 H1 HOH A 62 5.801 18.960 14.896 1.00 0.00
ATOM 186 H2 HOH A 62 7.094 19.675 14.569 1.00 0.00
ATOM 187 O HOH A 63 12.731 4.746 13.035 1.00 0.00
ATOM 188 H1 HOH A 63 13.560 4.280 12.923 1.00 0.00
ATOM 189 H2 HOH A 63 12.374 4.405 13.856 1.00 0.00
ATOM 190 O HOH A 64 10.923 15.519 11.901 1.00 0.00
ATOM 191 H1 HOH A 64 10.075 15.112 11.725 1.00 0.00
ATOM 192 H2 HOH A 64 10.733 16.456 11.956 1.00 0.00
ATOM 193 O HOH A 65 11.282 8.656 9.350 1.00 0.00
ATOM 194 H1 HOH A 65 11.345 7.947 9.991 1.00 0.00
ATOM 195 H2 HOH A 65 10.677 9.283 9.744 1.00 0.00
ATOM 196 O HOH A 66 7.381 28.816 1.680 1.00 0.00
ATOM 197 H1 HOH A 66 6.685 28.291 1.285 1.00 0.00
ATOM 198 H2 HOH A 66 7.291 28.664 2.621 1.00 0.00
ATOM 199 O HOH A 67 15.694 18.611 4.549 1.00 0.00
ATOM 200 H1 HOH A 67 15.871 18.607 3.609 1.00 0.00
ATOM 201 H2 HOH A 67 16.252 17.917 4.901 1.00 0.00
ATOM 202 O HOH A 68 6.011 0.884 4.463 1.00 0.00
ATOM 203 H1 HOH A 68 6.860 0.475 4.294 1.00 0.00
ATOM 204 H2 HOH A 68 6.165 1.819 4.331 1.00 0.00
ATOM 205 O HOH A 69 9.416 8.725 6.564 1.00 0.00
ATOM 206 H1 HOH A 69 9.905 8.459 7.343 1.00 0.00
ATOM 207 H2 HOH A 69 10.023 9.286 6.081 1.00 0.00
ATOM 208 O HOH A 70 10.972 18.400 15.966 1.00 0.00
ATOM 209 H1 HOH A 70 11.607 17.887 15.466 1.00 0.00
ATOM 210 H2 HOH A 70 10.143 17.937 15.849 1.00 0.00
ATOM 211 O HOH A 71 9.077 10.085 9.979 1.00 0.00
ATOM 212 H1 HOH A 71 9.313 10.325 10.875 1.00 0.00
ATOM 213 H2 HOH A 71 8.144 9.874 10.025 1.00 0.00
ATOM 214 O HOH A 72 8.667 23.089 5.727 1.00 0.00
ATOM 215 H1 HOH A 72 9.168 22.707 6.448 1.00 0.00
ATOM 216 H2 HOH A 72 9.309 23.214 5.028 1.00 0.00
ATOM 217 O HOH A 73 12.195 3.031 6.649 1.00 0.00
ATOM 218 H1 HOH A 73 12.587 3.511 7.379 1.00 0.00
ATOM 219 H2 HOH A 73 12.830 2.344 6.444 1.00 0.00
ATOM 220 O HOH A 74 2.768 10.325 15.939 1.00 0.00
ATOM 221 H1 HOH A 74 2.202 10.797 15.328 1.00 0.00
ATOM 222 H2 HOH A 74 2.162 9.872 16.526 1.00 0.00
ATOM 223 O HOH A 75 3.797 5.933 18.546 1.00 0.00
ATOM 224 H1 HOH A 75 4.540 5.398 18.268 1.00 0.00
ATOM 225 H2 HOH A 75 3.046 5.558 18.085 1.00 0.00
ATOM 226 O HOH A 76 7.269 5.491 10.770 1.00 0.00
ATOM 227 H1 HOH A 76 6.654 6.069 10.318 1.00 0.00
ATOM 228 H2 HOH A 76 7.645 4.950 10.076 1.00 0.00
ATOM 229 O HOH A 77 4.494 4.319 8.611 1.00 0.00
ATOM 230 H1 HOH A 77 3.823 3.681 8.851 1.00 0.00
ATOM 231 H2 HOH A 77 4.756 4.071 7.725 1.00 0.00
ATOM 232 O HOH A 78 18.210 11.201 11.092 1.00 0.00
ATOM 233 H1 HOH A 78 18.794 11.162 10.335 1.00 0.00
ATOM 234 H2 HOH A 78 17.333 11.098 10.725 1.00 0.00
ATOM 235 O HOH A 79 12.620 2.746 2.646 1.00 0.00
ATOM 236 H1 HOH A 79 12.252 3.116 1.844 1.00 0.00
ATOM 237 H2 HOH A 79 13.279 3.383 2.924 1.00 0.00
ATOM 238 O HOH A 80 23.683 19.255 25.623 1.00 0.00
ATOM 239 H1 HOH A 80 22.949 18.950 26.155 1.00 0.00
ATOM 240 H2 HOH A 80 24.079 19.957 26.140 1.00 0.00
ATOM 241 O HOH A 81 4.000 10.036 19.236 1.00 0.00
ATOM 242 H1 HOH A 81 4.710 9.493 18.892 1.00 0.00
ATOM 243 H2 HOH A 81 4.140 10.895 18.837 1.00 0.00
ATOM 244 O HOH A 82 13.609 9.697 3.168 1.00 0.00
ATOM 245 H1 HOH A 82 14.086 8.950 3.528 1.00 0.00
ATOM 246 H2 HOH A 82 14.225 10.428 3.231 1.00 0.00
ATOM 247 O HOH A 83 10.685 11.289 0.475 1.00 0.00
ATOM 248 H1 HOH A 83 10.967 11.969 -0.137 1.00 0.00
ATOM 249 H2 HOH A 83 10.598 11.743 1.314 1.00 0.00
ATOM 250 O HOH A 84 6.202 28.790 7.392 1.00 0.00
ATOM 251 H1 HOH A 84 5.627 29.326 7.937 1.00 0.00
ATOM 252 H2 HOH A 84 6.943 29.361 7.189 1.00 0.00
ATOM 253 O HOH A 85 15.643 6.616 8.987 1.00 0.00
ATOM 254 H1 HOH A 85 15.624 6.616 9.944 1.00 0.00
ATOM 255 H2 HOH A 85 16.545 6.850 8.766 1.00 0.00
ATOM 256 O HOH A 86 16.167 20.332 9.841 1.00 0.00
ATOM 257 H1 HOH A 86 15.901 20.108 8.950 1.00 0.00
ATOM 258 H2 HOH A 86 15.799 19.635 10.384 1.00 0.00
ATOM 259 O HOH A 87 18.841 19.693 13.689 1.00 0.00
ATOM 260 H1 HOH A 87 19.657 19.812 14.174 1.00 0.00
ATOM 261 H2 HOH A 87 19.047 19.975 12.798 1.00 0.00
ATOM 262 O HOH A 88 7.361 14.952 14.106 1.00 0.00
ATOM 263 H1 HOH A 88 6.745 14.665 14.780 1.00 0.00
ATOM 264 H2 HOH A 88 7.716 14.139 13.745 1.00 0.00
ATOM 265 O HOH A 89 22.163 11.985 8.694 1.00 0.00
ATOM 266 H1 HOH A 89 22.207 12.936 8.602 1.00 0.00
ATOM 267 H2 HOH A 89 22.822 11.653 8.084 1.00 0.00
ATOM 268 O HOH A 90 1.580 1.841 12.379 1.00 0.00
ATOM 269 H1 HOH A 90 1.674 1.402 11.534 1.00 0.00
ATOM 270 H2 HOH A 90 1.785 2.758 12.198 1.00 0.00
ATOM 271 O HOH A 91 9.802 13.567 20.702 1.00 0.00
ATOM 272 H1 HOH A 91 9.916 12.617 20.690 1.00 0.00
ATOM 273 H2 HOH A 91 10.229 13.870 19.900 1.00 0.00
ATOM 274 O HOH A 92 5.882 11.138 28.353 1.00 0.00
ATOM 275 H1 HOH A 92 6.689 11.213 28.861 1.00 0.00
ATOM 276 H2 HOH A 92 5.200 10.980 29.006 1.00 0.00
ATOM 277 O HOH A 93 12.635 13.150 14.334 1.00 0.00
ATOM 278 H1 HOH A 93 12.267 13.342 13.471 1.00 0.00
ATOM 279 H2 HOH A 93 12.986 12.263 14.253 1.00 0.00
ATOM 280 O HOH A 94 10.147 8.548 2.946 1.00 0.00
ATOM 281 H1 HOH A 94 10.804 8.609 2.253 1.00 0.00
ATOM 282 H2 HOH A 94 10.598 8.857 3.732 1.00 0.00
ATOM 283 O HOH A 95 4.711 15.424 23.128 1.00 0.00
ATOM 284 H1 HOH A 95 4.568 15.904 22.312 1.00 0.00
ATOM 285 H2 HOH A 95 4.975 16.095 23.757 1.00 0.00
ATOM 286 O HOH A 96 2.919 16.459 14.363 1.00 0.00
ATOM 287 H1 HOH A 96 3.532 17.109 14.705 1.00 0.00
ATOM 288 H2 HOH A 96 2.249 16.379 15.042 1.00 0.00
ATOM 289 O HOH A 97 9.977 1.625 9.166 1.00 0.00
ATOM 290 H1 HOH A 97 10.890 1.788 8.929 1.00 0.00
ATOM 291 H2 HOH A 97 10.020 1.259 10.049 1.00 0.00
ATOM 292 O HOH A 98 12.520 9.396 7.044 1.00 0.00
ATOM 293 H1 HOH A 98 12.928 8.960 6.295 1.00 0.00
ATOM 294 H2 HOH A 98 12.622 8.777 7.767 1.00 0.00
ATOM 295 O HOH A 99 20.686 14.559 10.858 1.00 0.00
ATOM 296 H1 HOH A 99 20.474 14.976 11.693 1.00 0.00
ATOM 297 H2 HOH A 99 19.835 14.360 10.467 1.00 0.00
ATOM 298 O HOH A 100 18.255 10.817 27.597 1.00 0.00
ATOM 299 H1 HOH A 100 17.944 10.877 26.694 1.00 0.00
ATOM 300 H2 HOH A 100 19.203 10.931 27.533 1.00 0.00
ATOM 301 O HOH A 101 5.070 12.202 18.145 1.00 0.00
ATOM 302 H1 HOH A 101 5.836 11.720 17.833 1.00 0.00
ATOM 303 H2 HOH A 101 4.693 12.590 17.355 1.00 0.00
ATOM 304 O HOH A 102 4.474 6.995 21.095 1.00 0.00
ATOM 305 H1 HOH A 102 4.380 6.721 20.182 1.00 0.00
ATOM 306 H2 HOH A 102 4.464 7.951 21.061 1.00 0.00
ATOM 307 O HOH A 103 16.803 8.841 21.913 1.00 0.00
ATOM 308 H1 HOH A 103 16.130 8.267 21.547 1.00 0.00
ATOM 309 H2 HOH A 103 17.388 8.252 22.389 1.00 0.00
ATOM 310 O HOH A 104 17.338 1.319 17.372 1.00 0.00
ATOM 311 H1 HOH A 104 17.150 2.169 17.770 1.00 0.00
ATOM 312 H2 HOH A 104 16.596 0.768 17.620 1.00 0.00
ATOM 313 O HOH A 105 4.361 24.653 13.133 1.00 0.00
ATOM 314 H1 HOH A 105 5.186 25.085 12.910 1.00 0.00
ATOM 315 H2 HOH A 105 3.878 25.304 13.641 1.00 0.00
ATOM 316 O HOH A 106 6.090 14.862 11.443 1.00 0.00
ATOM 317 H1 HOH A 106 5.471 15.381 10.930 1.00 0.00
ATOM 318 H2 HOH A 106 6.000 15.196 12.336 1.00 0.00
ATOM 319 O HOH A 107 13.445 16.177 8.504 1.00 0.00
ATOM 320 H1 HOH A 107 13.383 15.945 7.578 1.00 0.00
ATOM 321 H2 HOH A 107 12.784 16.858 8.626 1.00 0.00
ATOM 322 O HOH A 108 8.506 4.142 8.612 1.00 0.00
ATOM 323 H1 HOH A 108 8.867 4.458 7.784 1.00 0.00
ATOM 324 H2 HOH A 108 8.985 3.332 8.789 1.00 0.00
ATOM 325 O HOH A 109 9.226 29.962 19.554 1.00 0.00
ATOM 326 H1 HOH A 109 9.125 29.323 18.849 1.00 0.00
ATOM 327 H2 HOH A 109 9.777 30.649 19.178 1.00 0.00
ATOM 328 O HOH A 110 5.902 26.177 15.784 1.00 0.00
ATOM 329 H1 HOH A 110 4.981 26.405 15.659 1.00 0.00
ATOM 330 H2 HOH A 110 6.260 26.131 14.898 1.00 0.00
ATOM 331 O HOH A 111 4.176 8.044 6.558 1.00 0.00
ATOM 332 H1 HOH A 111 3.604 8.335 7.268 1.00 0.00
ATOM 333 H2 HOH A 111 4.327 8.830 6.033 1.00 0.00
ATOM 334 O HOH A 112 20.935 8.126 17.853 1.00 0.00
ATOM 335 H1 HOH A 112 20.494 8.444 18.641 1.00 0.00
ATOM 336 H2 HOH A 112 21.300 8.913 17.448 1.00 0.00
ATOM 337 O HOH A 113 3.551 29.199 14.388 1.00 0.00
ATOM 338 H1 HOH A 113 3.457 28.735 13.556 1.00 0.00
ATOM 339 H2 HOH A 113 4.082 29.967 14.176 1.00 0.00
ATOM 340 O HOH A 114 7.650 15.593 0.561 1.00 0.00
ATOM 341 H1 HOH A 114 8.142 14.910 1.016 1.00 0.00
ATOM 342 H2 HOH A 114 8.154 16.393 0.711 1.00 0.00
ATOM 343 O HOH A 115 9.776 2.888 5.641 1.00 0.00
ATOM 344 H1 HOH A 115 10.625 2.739 6.059 1.00 0.00
ATOM 345 H2 HOH A 115 9.804 2.359 4.844 1.00 0.00
ATOM 346 O HOH A 116 9.030 16.403 15.610 1.00 0.00
ATOM 347 H1 HOH A 116 8.733 16.014 16.432 1.00 0.00
ATOM 348 H2 HOH A 116 8.407 16.085 14.956 1.00 0.00
ATOM 349 O HOH A 117 24.949 10.713 22.434 1.00 0.00
ATOM 350 H1 HOH A 117 24.410 10.144 22.983 1.00 0.00
ATOM 351 H2 HOH A 117 24.352 11.403 22.143 1.00 0.00
ATOM 352 O HOH A 118 12.996 6.083 20.905 1.00 0.00
ATOM 353 H1 HOH A 118 13.271 6.997 20.834 1.00 0.00
ATOM 354 H2 HOH A 118 13.459 5.753 21.675 1.00 0.00
ATOM 355 O HOH A 119 13.996 10.023 29.096 1.00 0.00
ATOM 356 H1 HOH A 119 14.723 9.463 29.368 1.00 0.00
ATOM 357 H2 HOH A 119 14.358 10.558 28.389 1.00 0.00
ATOM 358 O HOH A 120 15.011 7.121 28.048 1.00 0.00
ATOM 359 H1 HOH A 120 15.236 7.046 28.975 1.00 0.00
ATOM 360 H2 HOH A 120 14.154 6.701 27.974 1.00 0.00
ATOM 361 O HOH A 121 19.780 17.025 6.793 1.00 0.00
ATOM 362 H1 HOH A 121 19.630 17.800 6.253 1.00 0.00
ATOM 363 H2 HOH A 121 19.134 17.093 7.496 1.00 0.00
ATOM 364 O HOH A 122 24.931 15.324 9.587 1.00 0.00
ATOM 365 H1 HOH A 122 25.320 14.591 10.065 1.00 0.00
ATOM 366 H2 HOH A 122 25.332 15.285 8.719 1.00 0.00
ATOM 367 O HOH A 123 5.746 11.554 12.286 1.00 0.00
ATOM 368 H1 HOH A 123 5.514 11.773 13.189 1.00 0.00
ATOM 369 H2 HOH A 123 6.589 11.984 12.145 1.00 0.00
ATOM 370 O HOH A 124 29.075 2.372 13.580 1.00 0.00
ATOM 371 H1 HOH A 124 29.194 2.727 14.461 1.00 0.00
ATOM 372 H2 HOH A 124 29.964 2.231 13.255 1.00 0.00
ATOM 373 O HOH A 125 15.351 7.866 13.570 1.00 0.00
ATOM 374 H1 HOH A 125 15.510 7.146 12.960 1.00 0.00
ATOM 375 H2 HOH A 125 16.224 8.132 13.859 1.00 0.00
ATOM 376 O HOH A 126 13.946 27.751 11.205 1.00 0.00
ATOM 377 H1 HOH A 126 13.616 27.641 12.097 1.00 0.00
ATOM 378 H2 HOH A 126 13.217 28.147 10.727 1.00 0.00
ATOM 379 O HOH A 127 1.204 17.816 29.449 1.00 0.00
ATOM 380 H1 HOH A 127 1.909 18.102 30.029 1.00 0.00
ATOM 381 H2 HOH A 127 1.651 17.374 28.728 1.00 0.00
ATOM 382 O HOH A 128 2.480 13.437 11.517 1.00 0.00
ATOM 383 H1 HOH A 128 2.971 13.322 12.331 1.00 0.00
ATOM 384 H2 HOH A 128 2.397 14.386 11.420 1.00 0.00
ATOM 385 O HOH A 129 4.085 10.976 10.191 1.00 0.00
ATOM 386 H1 HOH A 129 3.362 11.587 10.328 1.00 0.00
ATOM 387 H2 HOH A 129 4.691 11.156 10.911 1.00 0.00
ATOM 388 O HOH A 130 2.474 2.273 9.486 1.00 0.00
ATOM 389 H1 HOH A 130 1.925 3.011 9.219 1.00 0.00
ATOM 390 H2 HOH A 130 1.886 1.518 9.467 1.00 0.00
ATOM 391 O HOH A 131 3.024 16.094 11.596 1.00 0.00
ATOM 392 H1 HOH A 131 2.979 16.164 12.550 1.00 0.00
ATOM 393 H2 HOH A 131 3.113 16.998 11.293 1.00 0.00
ATOM 394 O HOH A 132 12.578 14.195 16.741 1.00 0.00
ATOM 395 H1 HOH A 132 12.692 13.749 15.901 1.00 0.00
ATOM 396 H2 HOH A 132 13.397 14.673 16.872 1.00 0.00
ATOM 397 O HOH A 133 15.715 12.067 28.025 1.00 0.00
ATOM 398 H1 HOH A 133 16.552 11.607 28.098 1.00 0.00
ATOM 399 H2 HOH A 133 15.917 12.971 28.267 1.00 0.00
ATOM 400 O HOH A 134 9.499 15.935 3.874 1.00 0.00
ATOM 401 H1 HOH A 134 9.770 15.803 4.783 1.00 0.00
ATOM 402 H2 HOH A 134 9.910 16.761 3.619 1.00 0.00
ATOM 403 O HOH A 135 8.049 18.288 17.270 1.00 0.00
ATOM 404 H1 HOH A 135 7.817 17.581 17.872 1.00 0.00
ATOM 405 H2 HOH A 135 8.246 17.845 16.445 1.00 0.00
ATOM 406 O HOH A 136 8.024 1.055 14.063 1.00 0.00
ATOM 407 H1 HOH A 136 8.191 1.808 13.496 1.00 0.00
ATOM 408 H2 HOH A 136 8.589 1.198 14.824 1.00 0.00
ATOM 409 O HOH A 137 12.334 23.443 4.032 1.00 0.00
ATOM 410 H1 HOH A 137 11.575 22.927 3.761 1.00 0.00
ATOM 411 H2 HOH A 137 13.079 23.010 3.616 1.00 0.00
ATOM 412 O HOH A 138 3.860 28.271 6.110 1.00 0.00
ATOM 413 H1 HOH A 138 3.537 29.126 5.825 1.00 0.00
ATOM 414 H2 HOH A 138 4.744 28.443 6.432 1.00 0.00
ATOM 415 O HOH A 139 2.127 22.135 17.860 1.00 0.00
ATOM 416 H1 HOH A 139 2.846 21.813 17.318 1.00 0.00
ATOM 417 H2 HOH A 139 2.311 23.067 17.975 1.00 0.00
ATOM 418 O HOH A 140 18.995 8.351 5.969 1.00 0.00
ATOM 419 H1 HOH A 140 19.913 8.382 6.240 1.00 0.00
ATOM 420 H2 HOH A 140 18.849 7.439 5.720 1.00 0.00
ATOM 421 O HOH A 141 5.807 16.082 4.312 1.00 0.00
ATOM 422 H1 HOH A 141 6.599 15.646 3.998 1.00 0.00
ATOM 423 H2 HOH A 141 5.622 15.665 5.154 1.00 0.00
ATOM 424 O HOH A 142 15.639 11.655 3.723 1.00 0.00
ATOM 425 H1 HOH A 142 16.459 11.178 3.846 1.00 0.00
ATOM 426 H2 HOH A 142 15.468 12.063 4.573 1.00 0.00
ATOM 427 O HOH A 143 13.625 15.062 11.256 1.00 0.00
ATOM 428 H1 HOH A 143 12.840 15.374 11.706 1.00 0.00
ATOM 429 H2 HOH A 143 13.505 15.335 10.347 1.00 0.00
ATOM 430 O HOH A 144 6.739 10.413 16.912 1.00 0.00
ATOM 431 H1 HOH A 144 7.675 10.216 16.874 1.00 0.00
ATOM 432 H2 HOH A 144 6.335 9.602 17.221 1.00 0.00
ATOM 433 O HOH A 145 9.106 19.734 22.100 1.00 0.00
ATOM 434 H1 HOH A 145 9.871 19.400 21.630 1.00 0.00
ATOM 435 H2 HOH A 145 9.351 20.624 22.355 1.00 0.00
ATOM 436 O HOH A 146 8.892 20.420 1.599 1.00 0.00
ATOM 437 H1 HOH A 146 8.287 19.782 1.977 1.00 0.00
ATOM 438 H2 HOH A 146 8.776 21.206 2.133 1.00 0.00
ATOM 439 O HOH A 147 13.448 0.568 5.125 1.00 0.00
ATOM 440 H1 HOH A 147 14.265 0.547 5.622 1.00 0.00
ATOM 441 H2 HOH A 147 13.722 0.514 4.209 1.00 0.00
ATOM 442 O HOH A 148 8.135 17.326 9.684 1.00 0.00
ATOM 443 H1 HOH A 148 8.116 18.244 9.411 1.00 0.00
ATOM 444 H2 HOH A 148 8.001 17.355 10.631 1.00 0.00
ATOM 445 O HOH A 149 11.865 8.875 0.818 1.00 0.00
ATOM 446 H1 HOH A 149 11.477 9.706 0.546 1.00 0.00
ATOM 447 H2 HOH A 149 12.809 9.030 0.792 1.00 0.00
ATOM 448 O HOH A 150 14.059 20.710 19.865 1.00 0.00
ATOM 449 H1 HOH A 150 13.186 20.524 20.209 1.00 0.00
ATOM 450 H2 HOH A 150 14.118 20.185 19.066 1.00 0.00
ATOM 451 O HOH A 151 8.786 14.831 10.512 1.00 0.00
ATOM 452 H1 HOH A 151 7.903 14.676 10.849 1.00 0.00
ATOM 453 H2 HOH A 151 8.734 15.690 10.092 1.00 0.00
ATOM 454 O HOH A 152 25.780 15.581 15.595 1.00 0.00
ATOM 455 H1 HOH A 152 26.599 15.456 15.116 1.00 0.00
ATOM 456 H2 HOH A 152 25.835 14.968 16.328 1.00 0.00
ATOM 457 O HOH A 153 14.736 5.034 6.736 1.00 0.00
ATOM 458 H1 HOH A 153 15.292 4.258 6.667 1.00 0.00
ATOM 459 H2 HOH A 153 15.272 5.673 7.206 1.00 0.00
ATOM 460 O HOH A 154 14.745 18.378 28.842 1.00 0.00
ATOM 461 H1 HOH A 154 15.028 19.253 28.573 1.00 0.00
ATOM 462 H2 HOH A 154 15.265 18.187 29.622 1.00 0.00
ATOM 463 O HOH A 155 14.806 15.497 16.861 1.00 0.00
ATOM 464 H1 HOH A 155 14.917 16.305 16.360 1.00 0.00
ATOM 465 H2 HOH A 155 15.677 15.310 17.211 1.00 0.00
ATOM 466 O HOH A 156 7.732 13.256 26.768 1.00 0.00
ATOM 467 H1 HOH A 156 7.504 12.739 27.541 1.00 0.00
ATOM 468 H2 HOH A 156 8.430 13.839 27.065 1.00 0.00
ATOM 469 O HOH A 157 18.810 18.649 29.542 1.00 0.00
ATOM 470 H1 HOH A 157 19.178 17.767 29.491 1.00 0.00
ATOM 471 H2 HOH A 157 19.502 19.218 29.205 1.00 0.00
ATOM 472 O HOH A 158 27.457 12.485 12.651 1.00 0.00
ATOM 473 H1 HOH A 158 26.972 11.665 12.738 1.00 0.00
ATOM 474 H2 HOH A 158 28.320 12.221 12.332 1.00 0.00
ATOM 475 O HOH A 159 19.808 10.957 8.819 1.00 0.00
ATOM 476 H1 HOH A 159 20.711 11.266 8.741 1.00 0.00
ATOM 477 H2 HOH A 159 19.293 11.593 8.322 1.00 0.00
ATOM 478 O HOH A 160 13.680 12.044 8.311 1.00 0.00
ATOM 479 H1 HOH A 160 12.962 12.451 8.797 1.00 0.00
ATOM 480 H2 HOH A 160 13.395 11.141 8.174 1.00 0.00
ATOM 481 O HOH A 161 4.436 -0.026 9.152 1.00 0.00
ATOM 482 H1 HOH A 161 4.958 0.333 9.869 1.00 0.00
ATOM 483 H2 HOH A 161 3.712 0.592 9.049 1.00 0.00
ATOM 484 O HOH A 162 3.202 15.291 7.995 1.00 0.00
ATOM 485 H1 HOH A 162 2.604 15.418 7.259 1.00 0.00
ATOM 486 H2 HOH A 162 2.730 14.711 8.591 1.00 0.00
ATOM 487 O HOH A 163 13.496 10.252 15.421 1.00 0.00
ATOM 488 H1 HOH A 163 14.122 10.966 15.541 1.00 0.00
ATOM 489 H2 HOH A 163 14.015 9.539 15.046 1.00 0.00
ATOM 490 O HOH A 164 28.806 6.756 15.117 1.00 0.00
ATOM 491 H1 HOH A 164 28.599 6.344 14.279 1.00 0.00
ATOM 492 H2 HOH A 164 27.982 7.155 15.398 1.00 0.00
ATOM 493 O HOH A 165 6.355 12.534 20.802 1.00 0.00
ATOM 494 H1 HOH A 165 5.768 12.640 20.053 1.00 0.00
ATOM 495 H2 HOH A 165 6.812 13.372 20.869 1.00 0.00
ATOM 496 O HOH A 166 2.198 2.437 15.020 1.00 0.00
ATOM 497 H1 HOH A 166 1.990 2.019 14.184 1.00 0.00
ATOM 498 H2 HOH A 166 2.763 3.174 14.785 1.00 0.00
ATOM 499 O HOH A 167 20.358 1.196 14.394 1.00 0.00
ATOM 500 H1 HOH A 167 21.249 1.069 14.068 1.00 0.00
ATOM 501 H2 HOH A 167 20.332 2.113 14.669 1.00 0.00
ATOM 502 O HOH A 168 12.957 18.195 4.711 1.00 0.00
ATOM 503 H1 HOH A 168 12.830 18.482 5.615 1.00 0.00
ATOM 504 H2 HOH A 168 13.890 18.331 4.545 1.00 0.00
ATOM 505 O HOH A 169 11.212 13.235 9.631 1.00 0.00
ATOM 506 H1 HOH A 169 11.497 13.190 10.543 1.00 0.00
ATOM 507 H2 HOH A 169 10.473 13.843 9.640 1.00 0.00
ATOM 508 O HOH A 170 5.293 16.601 1.244 1.00 0.00
ATOM 509 H1 HOH A 170 6.202 16.405 1.473 1.00 0.00
ATOM 510 H2 HOH A 170 5.099 16.015 0.513 1.00 0.00
ATOM 511 O HOH A 171 5.965 1.300 10.839 1.00 0.00
ATOM 512 H1 HOH A 171 6.713 1.895 10.883 1.00 0.00
ATOM 513 H2 HOH A 171 5.206 1.854 11.023 1.00 0.00
ATOM 514 O HOH A 172 14.041 9.306 10.032 1.00 0.00
ATOM 515 H1 HOH A 172 13.090 9.232 9.950 1.00 0.00
ATOM 516 H2 HOH A 172 14.381 8.523 9.598 1.00 0.00
ATOM 517 O HOH A 173 13.845 15.997 19.915 1.00 0.00
ATOM 518 H1 HOH A 173 13.387 15.610 19.169 1.00 0.00
ATOM 519 H2 HOH A 173 14.157 16.843 19.591 1.00 0.00
ATOM 520 O HOH A 174 17.930 13.899 14.140 1.00 0.00
ATOM 521 H1 HOH A 174 16.977 13.919 14.220 1.00 0.00
ATOM 522 H2 HOH A 174 18.249 14.148 15.008 1.00 0.00
ATOM 523 O HOH A 175 17.968 4.782 0.334 1.00 0.00
ATOM 524 H1 HOH A 175 17.056 5.050 0.450 1.00 0.00
ATOM 525 H2 HOH A 175 18.202 4.363 1.163 1.00 0.00
ATOM 526 O HOH A 176 6.086 11.760 3.126 1.00 0.00
ATOM 527 H1 HOH A 176 5.266 12.253 3.089 1.00 0.00
ATOM 528 H2 HOH A 176 6.724 12.382 3.475 1.00 0.00
ATOM 529 O HOH A 177 20.789 11.964 17.601 1.00 0.00
ATOM 530 H1 HOH A 177 21.335 11.251 17.270 1.00 0.00
ATOM 531 H2 HOH A 177 20.915 12.675 16.972 1.00 0.00
ATOM 532 O HOH A 178 16.100 10.751 9.582 1.00 0.00
ATOM 533 H1 HOH A 178 15.311 10.362 9.959 1.00 0.00
ATOM 534 H2 HOH A 178 16.337 10.166 8.863 1.00 0.00
ATOM 535 O HOH A 179 11.884 11.945 3.140 1.00 0.00
ATOM 536 H1 HOH A 179 11.600 11.967 4.053 1.00 0.00
ATOM 537 H2 HOH A 179 12.288 11.084 3.034 1.00 0.00
ATOM 538 O HOH A 180 10.607 18.181 12.318 1.00 0.00
ATOM 539 H1 HOH A 180 9.675 18.018 12.461 1.00 0.00
ATOM 540 H2 HOH A 180 10.688 19.135 12.323 1.00 0.00
ATOM 541 O HOH A 181 16.806 20.571 15.969 1.00 0.00
ATOM 542 H1 HOH A 181 17.545 19.977 15.838 1.00 0.00
ATOM 543 H2 HOH A 181 16.724 21.040 15.138 1.00 0.00
ATOM 544 O HOH A 182 6.386 3.882 6.278 1.00 0.00
ATOM 545 H1 HOH A 182 6.828 4.165 7.078 1.00 0.00
ATOM 546 H2 HOH A 182 6.781 4.412 5.585 1.00 0.00
ATOM 547 O HOH A 183 17.826 10.675 24.714 1.00 0.00
ATOM 548 H1 HOH A 183 17.055 10.212 24.386 1.00 0.00
ATOM 549 H2 HOH A 183 18.563 10.259 24.268 1.00 0.00
ATOM 550 O HOH A 184 20.997 16.821 1.486 1.00 0.00
ATOM 551 H1 HOH A 184 21.354 17.695 1.327 1.00 0.00
ATOM 552 H2 HOH A 184 20.409 16.934 2.232 1.00 0.00
ATOM 553 O HOH A 185 27.157 13.091 16.530 1.00 0.00
ATOM 554 H1 HOH A 185 27.505 12.505 17.202 1.00 0.00
ATOM 555 H2 HOH A 185 26.475 12.579 16.095 1.00 0.00
ATOM 556 O HOH A 186 28.486 10.939 9.641 1.00 0.00
ATOM 557 H1 HOH A 186 28.900 11.179 10.470 1.00 0.00
ATOM 558 H2 HOH A 186 28.906 11.502 8.991 1.00 0.00
ATOM 559 O HOH A 187 14.903 26.573 8.867 1.00 0.00
ATOM 560 H1 HOH A 187 14.840 26.829 9.788 1.00 0.00
ATOM 561 H2 HOH A 187 14.851 25.617 8.880 1.00 0.00
ATOM 562 O HOH A 188 6.436 9.245 9.668 1.00 0.00
ATOM 563 H1 HOH A 188 5.658 9.800 9.611 1.00 0.00
ATOM 564 H2 HOH A 188 6.197 8.447 9.196 1.00 0.00
ATOM 565 O HOH A 189 17.978 10.200 4.340 1.00 0.00
ATOM 566 H1 HOH A 189 18.568 10.944 4.465 1.00 0.00
ATOM 567 H2 HOH A 189 18.230 9.577 5.021 1.00 0.00
ATOM 568 O HOH A 190 14.568 11.336 12.505 1.00 0.00
ATOM 569 H1 HOH A 190 15.317 11.926 12.416 1.00 0.00
ATOM 570 H2 HOH A 190 14.846 10.529 12.071 1.00 0.00
ATOM 571 O HOH A 191 5.899 19.353 10.497 1.00 0.00
ATOM 572 H1 HOH A 191 5.236 19.598 11.142 1.00 0.00
ATOM 573 H2 HOH A 191 5.427 18.817 9.860 1.00 0.00
ATOM 574 O HOH A 192 10.537 4.841 11.085 1.00 0.00
ATOM 575 H1 HOH A 192 10.451 5.512 10.407 1.00 0.00
ATOM 576 H2 HOH A 192 11.384 5.019 11.493 1.00 0.00
ATOM 577 O HOH A 193 8.377 23.468 13.186 1.00 0.00
ATOM 578 H1 HOH A 193 9.168 23.938 12.922 1.00 0.00
ATOM 579 H2 HOH A 193 7.658 24.002 12.849 1.00 0.00
ATOM 580 O HOH A 194 8.006 13.805 4.287 1.00 0.00
ATOM 581 H1 HOH A 194 8.688 14.419 4.016 1.00 0.00
ATOM 582 H2 HOH A 194 7.930 13.932 5.233 1.00 0.00
ATOM 583 O HOH A 195 8.596 20.012 11.657 1.00 0.00
ATOM 584 H1 HOH A 195 7.696 19.687 11.622 1.00 0.00
ATOM 585 H2 HOH A 195 8.505 20.959 11.765 1.00 0.00
ATOM 586 O HOH A 196 8.510 29.554 4.720 1.00 0.00
ATOM 587 H1 HOH A 196 9.264 29.820 4.193 1.00 0.00
ATOM 588 H2 HOH A 196 8.666 29.950 5.577 1.00 0.00
ATOM 589 O HOH A 197 4.042 27.260 9.953 1.00 0.00
ATOM 590 H1 HOH A 197 4.977 27.052 9.955 1.00 0.00
ATOM 591 H2 HOH A 197 4.004 28.191 9.735 1.00 0.00
ATOM 592 O HOH A 198 17.861 5.801 6.320 1.00 0.00
ATOM 593 H1 HOH A 198 18.778 5.616 6.118 1.00 0.00
ATOM 594 H2 HOH A 198 17.372 5.411 5.596 1.00 0.00
ATOM 595 O HOH A 199 24.825 7.434 8.610 1.00 0.00
ATOM 596 H1 HOH A 199 24.935 6.735 7.965 1.00 0.00
ATOM 597 H2 HOH A 199 25.503 8.072 8.390 1.00 0.00
ATOM 598 O HOH A 200 9.654 11.846 7.876 1.00 0.00
ATOM 599 H1 HOH A 200 10.408 12.282 8.273 1.00 0.00
ATOM 600 H2 HOH A 200 9.282 11.318 8.582 1.00 0.00
ATOM 601 O HOH A 201 17.845 11.337 21.073 1.00 0.00
ATOM 602 H1 HOH A 201 17.582 10.501 21.457 1.00 0.00
ATOM 603 H2 HOH A 201 17.028 11.827 20.980 1.00 0.00
ATOM 604 O HOH A 202 16.411 3.633 19.048 1.00 0.00
ATOM 605 H1 HOH A 202 17.114 4.283 19.045 1.00 0.00
ATOM 606 H2 HOH A 202 16.201 3.511 19.974 1.00 0.00
ATOM 607 O HOH A 203 11.649 8.131 23.607 1.00 0.00
ATOM 608 H1 HOH A 203 11.924 7.498 24.271 1.00 0.00
ATOM 609 H2 HOH A 203 11.935 8.977 23.951 1.00 0.00
ATOM 610 O HOH A 204 18.343 8.640 17.016 1.00 0.00
ATOM 611 H1 HOH A 204 18.199 9.455 17.497 1.00 0.00
ATOM 612 H2 HOH A 204 19.259 8.420 17.185 1.00 0.00
ATOM 613 O HOH A 205 7.828 9.709 1.902 1.00 0.00
ATOM 614 H1 HOH A 205 8.703 9.399 2.134 1.00 0.00
ATOM 615 H2 HOH A 205 7.374 9.798 2.740 1.00 0.00
ATOM 616 O HOH A 206 7.471 9.558 26.489 1.00 0.00
ATOM 617 H1 HOH A 206 7.083 10.155 27.129 1.00 0.00
ATOM 618 H2 HOH A 206 7.873 10.132 25.838 1.00 0.00
ATOM 619 O HOH A 207 13.492 8.364 17.782 1.00 0.00
ATOM 620 H1 HOH A 207 12.576 8.477 18.038 1.00 0.00
ATOM 621 H2 HOH A 207 13.722 9.184 17.345 1.00 0.00
ATOM 622 O HOH A 208 27.137 13.494 6.576 1.00 0.00
ATOM 623 H1 HOH A 208 26.217 13.728 6.454 1.00 0.00
ATOM 624 H2 HOH A 208 27.535 14.278 6.954 1.00 0.00
ATOM 625 O HOH A 209 5.396 9.841 21.544 1.00 0.00
ATOM 626 H1 HOH A 209 4.492 10.088 21.738 1.00 0.00
ATOM 627 H2 HOH A 209 5.886 10.661 21.599 1.00 0.00
ATOM 628 O HOH A 210 15.703 13.650 21.509 1.00 0.00
ATOM 629 H1 HOH A 210 14.933 14.216 21.453 1.00 0.00
ATOM 630 H2 HOH A 210 15.749 13.398 22.431 1.00 0.00
ATOM 631 O HOH A 211 5.380 5.855 4.540 1.00 0.00
ATOM 632 H1 HOH A 211 5.942 6.597 4.317 1.00 0.00
ATOM 633 H2 HOH A 211 5.131 6.008 5.452 1.00 0.00
ATOM 634 O HOH A 212 21.504 20.895 21.663 1.00 0.00
ATOM 635 H1 HOH A 212 21.534 21.849 21.589 1.00 0.00
ATOM 636 H2 HOH A 212 21.221 20.597 20.799 1.00 0.00
ATOM 637 O HOH A 213 16.203 12.788 24.327 1.00 0.00
ATOM 638 H1 HOH A 213 16.956 12.385 24.759 1.00 0.00
ATOM 639 H2 HOH A 213 15.512 12.127 24.383 1.00 0.00
ATOM 640 O HOH A 214 20.312 12.686 21.520 1.00 0.00
ATOM 641 H1 HOH A 214 19.570 12.711 22.123 1.00 0.00
ATOM 642 H2 HOH A 214 20.038 13.227 20.779 1.00 0.00
ATOM 643 O HOH A 215 23.591 11.280 3.341 1.00 0.00
ATOM 644 H1 HOH A 215 22.699 11.626 3.323 1.00 0.00
ATOM 645 H2 HOH A 215 24.116 11.948 2.900 1.00 0.00
ATOM 646 O HOH A 216 7.884 26.032 23.711 1.00 0.00
ATOM 647 H1 HOH A 216 8.533 26.234 23.037 1.00 0.00
ATOM 648 H2 HOH A 216 7.077 25.865 23.224 1.00 0.00
ATOM 649 O HOH A 217 18.421 14.775 20.726 1.00 0.00
ATOM 650 H1 HOH A 217 18.844 15.196 21.475 1.00 0.00
ATOM 651 H2 HOH A 217 17.529 14.596 21.024 1.00 0.00
ATOM 652 O HOH A 218 14.980 15.169 23.955 1.00 0.00
ATOM 653 H1 HOH A 218 15.635 15.723 23.530 1.00 0.00
ATOM 654 H2 HOH A 218 15.491 14.502 24.413 1.00 0.00
ATOM 655 O HOH A 219 20.131 17.418 17.257 1.00 0.00
ATOM 656 H1 HOH A 219 20.861 18.021 17.118 1.00 0.00
ATOM 657 H2 HOH A 219 20.269 17.073 18.139 1.00 0.00
ATOM 658 O HOH A 220 17.727 9.019 14.531 1.00 0.00
ATOM 659 H1 HOH A 220 18.212 9.844 14.533 1.00 0.00
ATOM 660 H2 HOH A 220 17.767 8.715 15.438 1.00 0.00
ATOM 661 O HOH A 221 17.063 4.295 3.694 1.00 0.00
ATOM 662 H1 HOH A 221 17.327 3.432 4.013 1.00 0.00
ATOM 663 H2 HOH A 221 16.337 4.117 3.095 1.00 0.00
ATOM 664 O HOH A 222 12.147 13.054 23.481 1.00 0.00
ATOM 665 H1 HOH A 222 12.800 13.161 22.789 1.00 0.00
ATOM 666 H2 HOH A 222 11.832 13.941 23.653 1.00 0.00
ATOM 667 O HOH A 223 9.304 4.753 16.679 1.00 0.00
ATOM 668 H1 HOH A 223 8.482 4.770 16.189 1.00 0.00
ATOM 669 H2 HOH A 223 9.035 4.714 17.597 1.00 0.00
ATOM 670 O HOH A 224 10.289 9.891 12.598 1.00 0.00
ATOM 671 H1 HOH A 224 10.845 9.119 12.490 1.00 0.00
ATOM 672 H2 HOH A 224 10.187 9.982 13.546 1.00 0.00
ATOM 673 O HOH A 225 11.524 10.659 24.633 1.00 0.00
ATOM 674 H1 HOH A 225 11.779 11.492 24.235 1.00 0.00
ATOM 675 H2 HOH A 225 10.758 10.379 24.132 1.00 0.00
ATOM 676 O HOH A 226 28.835 7.276 2.288 1.00 0.00
ATOM 677 H1 HOH A 226 28.874 6.982 3.198 1.00 0.00
ATOM 678 H2 HOH A 226 29.544 6.801 1.853 1.00 0.00
ATOM 679 O HOH A 227 12.836 6.100 25.856 1.00 0.00
ATOM 680 H1 HOH A 227 12.226 6.804 26.074 1.00 0.00
ATOM 681 H2 HOH A 227 12.294 5.436 25.430 1.00 0.00
ATOM 682 O HOH A 228 22.078 9.391 29.484 1.00 0.00
ATOM 683 H1 HOH A 228 22.964 9.031 29.431 1.00 0.00
ATOM 684 H2 HOH A 228 21.504 8.636 29.359 1.00 0.00
ATOM 685 O HOH A 229 17.841 5.805 18.352 1.00 0.00
ATOM 686 H1 HOH A 229 18.744 5.624 18.089 1.00 0.00
ATOM 687 H2 HOH A 229 17.790 6.760 18.395 1.00 0.00
ATOM 688 O HOH A 230 15.900 19.411 24.866 1.00 0.00
ATOM 689 H1 HOH A 230 15.592 18.842 25.571 1.00 0.00
ATOM 690 H2 HOH A 230 16.854 19.394 24.943 1.00 0.00
ATOM 691 O HOH A 231 12.314 17.842 18.475 1.00 0.00
ATOM 692 H1 HOH A 231 11.604 17.791 17.835 1.00 0.00
ATOM 693 H2 HOH A 231 12.964 18.414 18.067 1.00 0.00
ATOM 694 O HOH A 232 21.581 10.097 13.558 1.00 0.00
ATOM 695 H1 HOH A 232 20.806 10.519 13.929 1.00 0.00
ATOM 696 H2 HOH A 232 21.704 10.523 12.710 1.00 0.00
ATOM 697 O HOH A 233 3.047 12.877 25.609 1.00 0.00
ATOM 698 H1 HOH A 233 3.539 12.729 24.802 1.00 0.00
ATOM 699 H2 HOH A 233 2.736 12.008 25.864 1.00 0.00
ATOM 700 O HOH A 234 14.684 29.243 26.701 1.00 0.00
ATOM 701 H1 HOH A 234 15.377 29.776 26.310 1.00 0.00
ATOM 702 H2 HOH A 234 14.342 29.781 27.415 1.00 0.00
ATOM 703 O HOH A 235 5.678 23.624 0.082 1.00 0.00
ATOM 704 H1 HOH A 235 6.099 23.873 0.905 1.00 0.00
ATOM 705 H2 HOH A 235 6.388 23.269 -0.452 1.00 0.00
ATOM 706 O HOH A 236 3.032 18.272 1.433 1.00 0.00
ATOM 707 H1 HOH A 236 3.161 19.220 1.462 1.00 0.00
ATOM 708 H2 HOH A 236 3.877 17.923 1.152 1.00 0.00
ATOM 709 O HOH A 237 5.668 8.179 18.252 1.00 0.00
ATOM 710 H1 HOH A 237 6.267 7.883 18.938 1.00 0.00
ATOM 711 H2 HOH A 237 5.193 7.390 17.992 1.00 0.00
ATOM 712 O HOH A 238 5.915 6.268 23.176 1.00 0.00
ATOM 713 H1 HOH A 238 5.868 5.312 23.161 1.00 0.00
ATOM 714 H2 HOH A 238 5.262 6.551 22.537 1.00 0.00
ATOM 715 O HOH A 239 3.559 12.786 3.275 1.00 0.00
ATOM 716 H1 HOH A 239 2.726 12.418 3.572 1.00 0.00
ATOM 717 H2 HOH A 239 3.466 13.729 3.411 1.00 0.00
ATOM 718 O HOH A 240 12.084 2.292 25.655 1.00 0.00
ATOM 719 H1 HOH A 240 11.899 2.346 26.592 1.00 0.00
ATOM 720 H2 HOH A 240 11.679 3.076 25.284 1.00 0.00
ATOM 721 O HOH A 241 3.477 9.607 27.147 1.00 0.00
ATOM 722 H1 HOH A 241 3.713 8.721 26.873 1.00 0.00
ATOM 723 H2 HOH A 241 4.102 9.819 27.840 1.00 0.00
ATOM 724 O HOH A 242 20.120 3.841 15.027 1.00 0.00
ATOM 725 H1 HOH A 242 20.612 4.505 14.544 1.00 0.00
ATOM 726 H2 HOH A 242 19.268 3.810 14.592 1.00 0.00
ATOM 727 O HOH A 243 9.154 29.693 22.504 1.00 0.00
ATOM 728 H1 HOH A 243 9.939 30.238 22.554 1.00 0.00
ATOM 729 H2 HOH A 243 9.172 29.326 21.620 1.00 0.00
ATOM 730 O HOH A 244 10.294 16.926 26.236 1.00 0.00
ATOM 731 H1 HOH A 244 10.617 16.388 25.512 1.00 0.00
ATOM 732 H2 HOH A 244 10.539 17.820 25.998 1.00 0.00
ATOM 733 O HOH A 245 5.700 6.565 27.965 1.00 0.00
ATOM 734 H1 HOH A 245 6.277 6.788 27.235 1.00 0.00
ATOM 735 H2 HOH A 245 6.234 6.711 28.746 1.00 0.00
ATOM 736 O HOH A 246 9.027 10.104 23.403 1.00 0.00
ATOM 737 H1 HOH A 246 8.369 10.697 23.766 1.00 0.00
ATOM 738 H2 HOH A 246 8.541 9.308 23.187 1.00 0.00
ATOM 739 O HOH A 247 2.640 9.192 12.655 1.00 0.00
ATOM 740 H1 HOH A 247 2.129 9.813 13.173 1.00 0.00
ATOM 741 H2 HOH A 247 1.988 8.611 12.265 1.00 0.00
ATOM 742 O HOH A 248 10.124 1.767 3.412 1.00 0.00
ATOM 743 H1 HOH A 248 9.574 1.838 2.631 1.00 0.00
ATOM 744 H2 HOH A 248 10.978 2.098 3.134 1.00 0.00
ATOM 745 O HOH A 249 15.561 25.554 26.286 1.00 0.00
ATOM 746 H1 HOH A 249 14.826 25.001 26.022 1.00 0.00
ATOM 747 H2 HOH A 249 16.094 25.638 25.495 1.00 0.00
ATOM 748 O HOH A 250 7.159 7.144 25.541 1.00 0.00
ATOM 749 H1 HOH A 250 6.678 7.030 24.722 1.00 0.00
ATOM 750 H2 HOH A 250 7.278 8.090 25.620 1.00 0.00
ATOM 751 O HOH A 251 14.315 10.824 25.000 1.00 0.00
ATOM 752 H1 HOH A 251 13.477 10.690 24.558 1.00 0.00
ATOM 753 H2 HOH A 251 14.614 9.942 25.220 1.00 0.00
ATOM 754 O HOH A 252 24.772 6.074 17.146 1.00 0.00
ATOM 755 H1 HOH A 252 23.833 6.034 16.964 1.00 0.00
ATOM 756 H2 HOH A 252 25.186 5.745 16.348 1.00 0.00
ATOM 757 O HOH A 253 5.161 11.473 15.118 1.00 0.00
ATOM 758 H1 HOH A 253 4.397 11.053 15.512 1.00 0.00
ATOM 759 H2 HOH A 253 5.911 11.027 15.513 1.00 0.00
ATOM 760 O HOH A 254 16.309 17.850 18.650 1.00 0.00
ATOM 761 H1 HOH A 254 16.474 18.538 18.004 1.00 0.00
ATOM 762 H2 HOH A 254 16.671 17.058 18.254 1.00 0.00
ATOM 763 O HOH A 255 11.427 1.418 22.364 1.00 0.00
ATOM 764 H1 HOH A 255 11.802 1.299 23.237 1.00 0.00
ATOM 765 H2 HOH A 255 12.177 1.624 21.806 1.00 0.00
ATOM 766 O HOH A 256 4.378 2.039 22.592 1.00 0.00
ATOM 767 H1 HOH A 256 5.049 2.591 22.995 1.00 0.00
ATOM 768 H2 HOH A 256 3.758 2.658 22.208 1.00 0.00
ATOM 769 O HOH A 257 7.806 16.548 7.064 1.00 0.00
ATOM 770 H1 HOH A 257 7.619 15.618 7.189 1.00 0.00
ATOM 771 H2 HOH A 257 7.837 16.909 7.950 1.00 0.00
ATOM 772 O HOH A 258 9.550 14.849 27.991 1.00 0.00
ATOM 773 H1 HOH A 258 9.973 15.614 27.600 1.00 0.00
ATOM 774 H2 HOH A 258 9.064 15.199 28.738 1.00 0.00
ATOM 775 O HOH A 259 1.779 0.630 28.936 1.00 0.00
ATOM 776 H1 HOH A 259 2.579 1.076 29.214 1.00 0.00
ATOM 777 H2 HOH A 259 1.112 1.317 28.928 1.00 0.00
ATOM 778 O HOH A 260 12.735 12.218 18.958 1.00 0.00
ATOM 779 H1 HOH A 260 12.233 11.428 18.761 1.00 0.00
ATOM 780 H2 HOH A 260 12.656 12.755 18.169 1.00 0.00
ATOM 781 O HOH A 261 3.043 27.960 28.570 1.00 0.00
ATOM 782 H1 HOH A 261 3.270 27.766 27.660 1.00 0.00
ATOM 783 H2 HOH A 261 2.909 28.907 28.587 1.00 0.00
ATOM 784 O HOH A 262 8.827 19.283 28.873 1.00 0.00
ATOM 785 H1 HOH A 262 9.064 18.769 29.645 1.00 0.00
ATOM 786 H2 HOH A 262 8.232 19.955 29.205 1.00 0.00
ATOM 787 O HOH A 263 10.816 4.514 24.706 1.00 0.00
ATOM 788 H1 HOH A 263 9.917 4.577 25.029 1.00 0.00
ATOM 789 H2 HOH A 263 10.726 4.468 23.754 1.00 0.00
ATOM 790 O HOH A 264 8.163 11.412 29.517 1.00 0.00
ATOM 791 H1 HOH A 264 9.111 11.542 29.525 1.00 0.00
ATOM 792 H2 HOH A 264 7.994 10.826 30.255 1.00 0.00
ATOM 793 O HOH A 265 7.415 8.251 22.539 1.00 0.00
ATOM 794 H1 HOH A 265 7.008 7.393 22.657 1.00 0.00
ATOM 795 H2 HOH A 265 6.902 8.667 21.846 1.00 0.00
ATOM 796 O HOH A 266 5.963 2.490 29.652 1.00 0.00
ATOM 797 H1 HOH A 266 5.407 2.418 30.427 1.00 0.00
ATOM 798 H2 HOH A 266 5.479 2.032 28.965 1.00 0.00
ATOM 799 O HOH A 267 28.938 -0.091 27.368 1.00 0.00
ATOM 800 H1 HOH A 267 29.308 0.653 27.843 1.00 0.00
ATOM 801 H2 HOH A 267 29.463 -0.152 26.570 1.00 0.00
ATOM 802 O HOH A 268 18.831 3.535 22.350 1.00 0.00
ATOM 803 H1 HOH A 268 18.863 2.621 22.634 1.00 0.00
ATOM 804 H2 HOH A 268 19.341 3.552 21.540 1.00 0.00
ATOM 805 O HOH A 269 13.038 14.406 3.241 1.00 0.00
ATOM 806 H1 HOH A 269 13.434 14.681 2.415 1.00 0.00
ATOM 807 H2 HOH A 269 12.606 13.577 3.036 1.00 0.00
ATOM 808 O HOH A 270 14.662 1.648 24.328 1.00 0.00
ATOM 809 H1 HOH A 270 15.303 1.555 25.033 1.00 0.00
ATOM 810 H2 HOH A 270 13.895 2.034 24.751 1.00 0.00
ATOM 811 O HOH A 271 9.224 10.836 20.801 1.00 0.00
ATOM 812 H1 HOH A 271 8.300 10.993 20.607 1.00 0.00
ATOM 813 H2 HOH A 271 9.232 10.548 21.714 1.00 0.00
ATOM 814 O HOH A 272 8.193 17.157 23.590 1.00 0.00
ATOM 815 H1 HOH A 272 9.073 17.072 23.956 1.00 0.00
ATOM 816 H2 HOH A 272 7.979 18.085 23.691 1.00 0.00
ATOM 817 O HOH A 273 7.215 8.010 5.386 1.00 0.00
ATOM 818 H1 HOH A 273 6.646 8.762 5.551 1.00 0.00
ATOM 819 H2 HOH A 273 7.973 8.153 5.952 1.00 0.00
ATOM 820 O HOH A 274 30.120 8.169 11.422 1.00 0.00
ATOM 821 H1 HOH A 274 30.197 7.255 11.147 1.00 0.00
ATOM 822 H2 HOH A 274 29.298 8.468 11.034 1.00 0.00
ATOM 823 O HOH A 275 21.069 9.644 2.014 1.00 0.00
ATOM 824 H1 HOH A 275 21.537 9.021 2.569 1.00 0.00
ATOM 825 H2 HOH A 275 21.549 9.635 1.185 1.00 0.00
ATOM 826 O HOH A 276 4.899 18.857 6.491 1.00 0.00
ATOM 827 H1 HOH A 276 5.296 19.702 6.704 1.00 0.00
ATOM 828 H2 HOH A 276 5.413 18.530 5.753 1.00 0.00
ATOM 829 O HOH A 277 0.882 29.137 1.217 1.00 0.00
ATOM 830 H1 HOH A 277 1.182 29.649 0.466 1.00 0.00
ATOM 831 H2 HOH A 277 1.042 28.227 0.967 1.00 0.00
ATOM 832 O HOH A 278 6.913 4.574 15.471 1.00 0.00
ATOM 833 H1 HOH A 278 6.431 5.126 14.856 1.00 0.00
ATOM 834 H2 HOH A 278 6.286 4.389 16.170 1.00 0.00
ATOM 835 O HOH A 279 15.255 8.283 25.333 1.00 0.00
ATOM 836 H1 HOH A 279 14.541 7.650 25.404 1.00 0.00
ATOM 837 H2 HOH A 279 15.726 8.208 26.163 1.00 0.00
ATOM 838 O HOH A 280 16.156 16.839 6.913 1.00 0.00
ATOM 839 H1 HOH A 280 15.451 16.545 6.335 1.00 0.00
ATOM 840 H2 HOH A 280 15.714 17.081 7.727 1.00 0.00
ATOM 841 O HOH A 281 1.621 9.665 25.206 1.00 0.00
ATOM 842 H1 HOH A 281 2.330 9.541 25.837 1.00 0.00
ATOM 843 H2 HOH A 281 2.057 9.972 24.412 1.00 0.00
ATOM 844 O HOH A 282 15.447 0.165 13.229 1.00 0.00
ATOM 845 H1 HOH A 282 16.112 -0.485 13.458 1.00 0.00
ATOM 846 H2 HOH A 282 15.592 0.884 13.843 1.00 0.00
ATOM 847 O HOH A 283 24.031 19.384 21.410 1.00 0.00
ATOM 848 H1 HOH A 283 24.289 18.500 21.672 1.00 0.00
ATOM 849 H2 HOH A 283 23.176 19.516 21.821 1.00 0.00
ATOM 850 O HOH A 284 14.400 18.199 10.740 1.00 0.00
ATOM 851 H1 HOH A 284 14.375 18.147 11.695 1.00 0.00
ATOM 852 H2 HOH A 284 14.291 17.293 10.448 1.00 0.00
ATOM 853 O HOH A 285 5.119 4.010 26.873 1.00 0.00
ATOM 854 H1 HOH A 285 4.191 4.145 26.682 1.00 0.00
ATOM 855 H2 HOH A 285 5.353 4.734 27.453 1.00 0.00
ATOM 856 O HOH A 286 4.572 12.765 23.345 1.00 0.00
ATOM 857 H1 HOH A 286 4.531 13.711 23.487 1.00 0.00
ATOM 858 H2 HOH A 286 4.888 12.672 22.446 1.00 0.00
ATOM 859 O HOH A 287 21.546 2.283 24.306 1.00 0.00
ATOM 860 H1 HOH A 287 21.199 2.120 23.429 1.00 0.00
ATOM 861 H2 HOH A 287 21.447 1.448 24.763 1.00 0.00
ATOM 862 O HOH A 288 14.637 23.147 10.166 1.00 0.00
ATOM 863 H1 HOH A 288 14.825 23.612 9.350 1.00 0.00
ATOM 864 H2 HOH A 288 14.760 22.223 9.949 1.00 0.00
ATOM 865 O HOH A 289 15.320 12.059 16.334 1.00 0.00
ATOM 866 H1 HOH A 289 14.939 12.817 16.778 1.00 0.00
ATOM 867 H2 HOH A 289 16.177 11.946 16.745 1.00 0.00
ATOM 868 O HOH A 290 22.297 17.815 23.808 1.00 0.00
ATOM 869 H1 HOH A 290 22.187 17.030 24.345 1.00 0.00
ATOM 870 H2 HOH A 290 22.720 18.446 24.389 1.00 0.00
ATOM 871 O HOH A 291 9.720 17.268 0.644 1.00 0.00
ATOM 872 H1 HOH A 291 10.485 16.893 0.208 1.00 0.00
ATOM 873 H2 HOH A 291 10.082 17.765 1.378 1.00 0.00
ATOM 874 O HOH A 292 9.647 27.831 24.972 1.00 0.00
ATOM 875 H1 HOH A 292 9.461 27.581 24.067 1.00 0.00
ATOM 876 H2 HOH A 292 10.394 28.426 24.908 1.00 0.00
ATOM 877 O HOH A 293 7.215 11.819 24.394 1.00 0.00
ATOM 878 H1 HOH A 293 6.374 12.140 24.066 1.00 0.00
ATOM 879 H2 HOH A 293 7.564 12.545 24.910 1.00 0.00
ATOM 880 O HOH A 294 0.171 8.812 20.371 1.00 0.00
ATOM 881 H1 HOH A 294 -0.113 8.009 20.807 1.00 0.00
ATOM 882 H2 HOH A 294 -0.015 9.507 21.002 1.00 0.00
ATOM 883 O HOH A 295 11.369 9.934 18.755 1.00 0.00
ATOM 884 H1 HOH A 295 10.755 9.276 18.430 1.00 0.00
ATOM 885 H2 HOH A 295 11.217 9.959 19.700 1.00 0.00
ATOM 886 O HOH A 296 14.391 20.939 1.051 1.00 0.00
ATOM 887 H1 HOH A 296 13.521 21.224 0.772 1.00 0.00
ATOM 888 H2 HOH A 296 14.853 20.745 0.236 1.00 0.00
ATOM 889 O HOH A 297 10.781 9.971 15.355 1.00 0.00
ATOM 890 H1 HOH A 297 11.714 10.164 15.261 1.00 0.00
ATOM 891 H2 HOH A 297 10.751 9.193 15.911 1.00 0.00
ATOM 892 O HOH A 298 3.561 7.195 26.044 1.00 0.00
ATOM 893 H1 HOH A 298 4.361 6.676 26.128 1.00 0.00
ATOM 894 H2 HOH A 298 3.415 7.259 25.100 1.00 0.00
ATOM 895 O HOH A 299 19.832 15.753 13.087 1.00 0.00
ATOM 896 H1 HOH A 299 20.591 15.705 13.668 1.00 0.00
ATOM 897 H2 HOH A 299 19.298 14.995 13.326 1.00 0.00
ATOM 898 O HOH A 300 0.995 14.184 29.639 1.00 0.00
ATOM 899 H1 HOH A 300 1.543 14.948 29.457 1.00 0.00
ATOM 900 H2 HOH A 300 0.953 14.141 30.594 1.00 0.00
ATOM 901 O HOH A 301 11.350 13.198 28.884 1.00 0.00
ATOM 902 H1 HOH A 301 10.710 13.745 28.429 1.00 0.00
ATOM 903 H2 HOH A 301 11.908 12.851 28.188 1.00 0.00
ATOM 904 O HOH A 302 28.437 1.321 17.772 1.00 0.00
ATOM 905 H1 HOH A 302 28.380 0.397 18.016 1.00 0.00
ATOM 906 H2 HOH A 302 28.383 1.792 18.604 1.00 0.00
ATOM 907 O HOH A 303 16.967 16.618 22.630 1.00 0.00
ATOM 908 H1 HOH A 303 16.811 17.541 22.831 1.00 0.00
ATOM 909 H2 HOH A 303 17.867 16.592 22.306 1.00 0.00
ATOM 910 O HOH A 304 26.934 11.912 1.861 1.00 0.00
ATOM 911 H1 HOH A 304 26.925 12.487 2.627 1.00 0.00
ATOM 912 H2 HOH A 304 27.638 11.288 2.036 1.00 0.00
ATOM 913 O HOH A 305 15.838 3.315 1.493 1.00 0.00
ATOM 914 H1 HOH A 305 16.397 2.539 1.455 1.00 0.00
ATOM 915 H2 HOH A 305 15.493 3.406 0.605 1.00 0.00
ATOM 916 O HOH A 306 0.879 3.422 23.960 1.00 0.00
ATOM 917 H1 HOH A 306 0.560 2.545 23.749 1.00 0.00
ATOM 918 H2 HOH A 306 1.642 3.543 23.394 1.00 0.00
ATOM 919 O HOH A 307 13.897 19.724 17.250 1.00 0.00
ATOM 920 H1 HOH A 307 13.824 20.529 16.737 1.00 0.00
ATOM 921 H2 HOH A 307 14.709 19.318 16.945 1.00 0.00
ATOM 922 O HOH A 308 10.523 7.182 15.927 1.00 0.00
ATOM 923 H1 HOH A 308 10.548 6.328 16.359 1.00 0.00
ATOM 924 H2 HOH A 308 10.145 7.004 15.066 1.00 0.00
ATOM 925 O HOH A 309 15.915 27.649 20.930 1.00 0.00
ATOM 926 H1 HOH A 309 15.465 26.951 20.454 1.00 0.00
ATOM 927 H2 HOH A 309 15.302 27.903 21.619 1.00 0.00
ATOM 928 O HOH A 310 15.562 4.193 26.115 1.00 0.00
ATOM 929 H1 HOH A 310 14.867 4.851 26.126 1.00 0.00
ATOM 930 H2 HOH A 310 15.795 4.105 25.191 1.00 0.00
ATOM 931 O HOH A 311 17.641 30.078 22.651 1.00 0.00
ATOM 932 H1 HOH A 311 17.432 29.378 22.033 1.00 0.00
ATOM 933 H2 HOH A 311 17.312 29.761 23.492 1.00 0.00
ATOM 934 O HOH A 312 9.382 8.088 28.257 1.00 0.00
ATOM 935 H1 HOH A 312 8.806 8.181 27.498 1.00 0.00
ATOM 936 H2 HOH A 312 10.191 8.530 28.000 1.00 0.00
ATOM 937 O HOH A 313 7.951 7.101 19.736 1.00 0.00
ATOM 938 H1 HOH A 313 7.928 6.145 19.709 1.00 0.00
ATOM 939 H2 HOH A 313 8.791 7.310 20.146 1.00 0.00
ATOM 940 O HOH A 314 16.903 29.948 5.678 1.00 0.00
ATOM 941 H1 HOH A 314 16.754 29.213 6.274 1.00 0.00
ATOM 942 H2 HOH A 314 16.620 29.624 4.823 1.00 0.00
ATOM 943 O HOH A 315 9.834 27.233 5.401 1.00 0.00
ATOM 944 H1 HOH A 315 8.937 27.451 5.147 1.00 0.00
ATOM 945 H2 HOH A 315 10.372 27.547 4.674 1.00 0.00
ATOM 946 O HOH A 316 18.433 29.400 28.329 1.00 0.00
ATOM 947 H1 HOH A 316 17.947 28.582 28.226 1.00 0.00
ATOM 948 H2 HOH A 316 18.734 29.388 29.238 1.00 0.00
ATOM 949 O HOH A 317 1.126 6.058 9.641 1.00 0.00
ATOM 950 H1 HOH A 317 0.653 6.325 8.853 1.00 0.00
ATOM 951 H2 HOH A 317 1.925 6.585 9.632 1.00 0.00
ATOM 952 O HOH A 318 11.156 22.911 20.783 1.00 0.00
ATOM 953 H1 HOH A 318 11.189 21.963 20.906 1.00 0.00
ATOM 954 H2 HOH A 318 10.525 23.039 20.074 1.00 0.00
ATOM 955 O HOH A 319 11.091 25.711 7.325 1.00 0.00
ATOM 956 H1 HOH A 319 10.898 26.193 8.128 1.00 0.00
ATOM 957 H2 HOH A 319 10.764 26.274 6.623 1.00 0.00
ATOM 958 O HOH A 320 2.679 18.787 10.976 1.00 0.00
ATOM 959 H1 HOH A 320 3.188 19.334 11.574 1.00 0.00
ATOM 960 H2 HOH A 320 3.059 18.957 10.114 1.00 0.00
ATOM 961 O HOH A 321 13.971 15.536 5.791 1.00 0.00
ATOM 962 H1 HOH A 321 14.122 14.598 5.677 1.00 0.00
ATOM 963 H2 HOH A 321 13.387 15.774 5.071 1.00 0.00
ATOM 964 O HOH A 322 2.172 4.681 12.090 1.00 0.00
ATOM 965 H1 HOH A 322 1.696 5.022 11.333 1.00 0.00
ATOM 966 H2 HOH A 322 1.848 5.195 12.829 1.00 0.00
ATOM 967 O HOH A 323 9.726 28.074 8.616 1.00 0.00
ATOM 968 H1 HOH A 323 9.426 28.066 7.708 1.00 0.00
ATOM 969 H2 HOH A 323 9.151 28.702 9.053 1.00 0.00
ATOM 970 O HOH A 324 11.732 20.392 21.271 1.00 0.00
ATOM 971 H1 HOH A 324 11.625 19.519 20.894 1.00 0.00
ATOM 972 H2 HOH A 324 12.346 20.267 21.996 1.00 0.00
ATOM 973 O HOH A 325 28.057 25.894 12.205 1.00 0.00
ATOM 974 H1 HOH A 325 28.253 26.735 12.618 1.00 0.00
ATOM 975 H2 HOH A 325 27.103 25.882 12.125 1.00 0.00
ATOM 976 O HOH A 326 13.864 6.743 2.470 1.00 0.00
ATOM 977 H1 HOH A 326 13.072 7.206 2.194 1.00 0.00
ATOM 978 H2 HOH A 326 13.555 6.098 3.106 1.00 0.00
ATOM 979 O HOH A 327 5.004 29.524 18.244 1.00 0.00
ATOM 980 H1 HOH A 327 5.138 29.673 19.180 1.00 0.00
ATOM 981 H2 HOH A 327 4.619 30.340 17.924 1.00 0.00
ATOM 982 O HOH A 328 10.510 19.871 6.110 1.00 0.00
ATOM 983 H1 HOH A 328 9.860 19.518 5.503 1.00 0.00
ATOM 984 H2 HOH A 328 9.999 20.382 6.738 1.00 0.00
ATOM 985 O HOH A 329 13.095 5.130 4.664 1.00 0.00
ATOM 986 H1 HOH A 329 13.687 5.121 5.416 1.00 0.00
ATOM 987 H2 HOH A 329 12.402 4.512 4.897 1.00 0.00
ATOM 988 O HOH A 330 3.331 24.609 19.368 1.00 0.00
ATOM 989 H1 HOH A 330 4.210 24.233 19.323 1.00 0.00
ATOM 990 H2 HOH A 330 3.421 25.477 18.975 1.00 0.00
ATOM 991 O HOH A 331 0.042 21.482 4.699 1.00 0.00
ATOM 992 H1 HOH A 331 0.935 21.159 4.583 1.00 0.00
ATOM 993 H2 HOH A 331 -0.506 20.841 4.245 1.00 0.00
ATOM 994 O HOH A 332 15.765 25.886 4.746 1.00 0.00
ATOM 995 H1 HOH A 332 15.645 25.104 4.206 1.00 0.00
ATOM 996 H2 HOH A 332 14.924 26.003 5.189 1.00 0.00
ATOM 997 O HOH A 333 14.222 20.333 13.191 1.00 0.00
ATOM 998 H1 HOH A 333 14.465 21.220 12.925 1.00 0.00
ATOM 999 H2 HOH A 333 15.049 19.923 13.445 1.00 0.00
ATOM 1000 O HOH A 334 17.612 21.476 21.450 1.00 0.00
ATOM 1001 H1 HOH A 334 17.117 22.203 21.828 1.00 0.00
ATOM 1002 H2 HOH A 334 17.209 20.692 21.823 1.00 0.00
ATOM 1003 O HOH A 335 12.847 24.977 21.903 1.00 0.00
ATOM 1004 H1 HOH A 335 12.492 24.258 21.380 1.00 0.00
ATOM 1005 H2 HOH A 335 13.331 25.513 21.275 1.00 0.00
ATOM 1006 O HOH A 336 4.682 22.494 16.585 1.00 0.00
ATOM 1007 H1 HOH A 336 5.281 23.240 16.616 1.00 0.00
ATOM 1008 H2 HOH A 336 5.215 21.748 16.861 1.00 0.00
ATOM 1009 O HOH A 337 5.802 21.401 6.765 1.00 0.00
ATOM 1010 H1 HOH A 337 6.458 21.784 7.347 1.00 0.00
ATOM 1011 H2 HOH A 337 4.986 21.439 7.264 1.00 0.00
ATOM 1012 O HOH A 338 30.013 21.946 29.856 1.00 0.00
ATOM 1013 H1 HOH A 338 29.318 22.024 30.510 1.00 0.00
ATOM 1014 H2 HOH A 338 29.948 21.045 29.542 1.00 0.00
ATOM 1015 O HOH A 339 17.489 27.676 7.740 1.00 0.00
ATOM 1016 H1 HOH A 339 16.643 27.293 7.970 1.00 0.00
ATOM 1017 H2 HOH A 339 17.876 27.053 7.125 1.00 0.00
ATOM 1018 O HOH A 340 2.314 18.791 5.524 1.00 0.00
ATOM 1019 H1 HOH A 340 1.667 18.630 6.212 1.00 0.00
ATOM 1020 H2 HOH A 340 3.159 18.656 5.953 1.00 0.00
ATOM 1021 O HOH A 341 14.310 28.786 7.372 1.00 0.00
ATOM 1022 H1 HOH A 341 14.760 28.151 7.928 1.00 0.00
ATOM 1023 H2 HOH A 341 13.971 28.268 6.642 1.00 0.00
ATOM 1024 O HOH A 342 24.323 24.720 14.106 1.00 0.00
ATOM 1025 H1 HOH A 342 24.901 23.987 13.898 1.00 0.00
ATOM 1026 H2 HOH A 342 24.553 25.396 13.468 1.00 0.00
ATOM 1027 O HOH A 343 6.500 18.908 2.380 1.00 0.00
ATOM 1028 H1 HOH A 343 5.908 19.523 1.947 1.00 0.00
ATOM 1029 H2 HOH A 343 6.001 18.093 2.435 1.00 0.00
ATOM 1030 O HOH A 344 5.856 27.392 29.939 1.00 0.00
ATOM 1031 H1 HOH A 344 5.260 27.555 29.207 1.00 0.00
ATOM 1032 H2 HOH A 344 5.366 26.813 30.523 1.00 0.00
ATOM 1033 O HOH A 345 16.441 19.071 21.243 1.00 0.00
ATOM 1034 H1 HOH A 345 16.508 18.360 20.606 1.00 0.00
ATOM 1035 H2 HOH A 345 15.698 19.594 20.942 1.00 0.00
ATOM 1036 O HOH A 346 7.269 23.093 3.392 1.00 0.00
ATOM 1037 H1 HOH A 346 7.577 23.856 2.904 1.00 0.00
ATOM 1038 H2 HOH A 346 7.650 23.196 4.264 1.00 0.00
ATOM 1039 O HOH A 347 10.380 23.482 17.118 1.00 0.00
ATOM 1040 H1 HOH A 347 9.632 23.211 17.650 1.00 0.00
ATOM 1041 H2 HOH A 347 10.518 22.755 16.510 1.00 0.00
ATOM 1042 O HOH A 348 15.449 25.105 14.014 1.00 0.00
ATOM 1043 H1 HOH A 348 16.250 25.215 13.502 1.00 0.00
ATOM 1044 H2 HOH A 348 15.085 24.272 13.714 1.00 0.00
ATOM 1045 O HOH A 349 9.171 5.442 5.748 1.00 0.00
ATOM 1046 H1 HOH A 349 8.855 5.675 4.875 1.00 0.00
ATOM 1047 H2 HOH A 349 9.423 4.522 5.675 1.00 0.00
ATOM 1048 O HOH A 350 4.277 20.151 12.569 1.00 0.00
ATOM 1049 H1 HOH A 350 3.848 20.960 12.846 1.00 0.00
ATOM 1050 H2 HOH A 350 5.038 20.074 13.145 1.00 0.00
ATOM 1051 O HOH A 351 3.251 15.488 3.210 1.00 0.00
ATOM 1052 H1 HOH A 351 3.640 16.146 2.634 1.00 0.00
ATOM 1053 H2 HOH A 351 3.804 15.496 3.991 1.00 0.00
ATOM 1054 O HOH A 352 4.183 17.785 8.929 1.00 0.00
ATOM 1055 H1 HOH A 352 4.235 18.166 8.053 1.00 0.00
ATOM 1056 H2 HOH A 352 3.596 17.036 8.831 1.00 0.00
ATOM 1057 O HOH A 353 11.168 29.367 14.099 1.00 0.00
ATOM 1058 H1 HOH A 353 11.964 29.026 14.507 1.00 0.00
ATOM 1059 H2 HOH A 353 10.833 30.010 14.725 1.00 0.00
ATOM 1060 O HOH A 354 11.275 29.428 0.754 1.00 0.00
ATOM 1061 H1 HOH A 354 11.148 29.105 -0.138 1.00 0.00
ATOM 1062 H2 HOH A 354 10.730 30.214 0.804 1.00 0.00
ATOM 1063 O HOH A 355 10.168 14.340 17.933 1.00 0.00
ATOM 1064 H1 HOH A 355 9.710 13.503 17.853 1.00 0.00
ATOM 1065 H2 HOH A 355 10.941 14.245 17.377 1.00 0.00
ATOM 1066 O HOH A 356 6.709 24.871 7.024 1.00 0.00
ATOM 1067 H1 HOH A 356 7.318 24.388 6.466 1.00 0.00
ATOM 1068 H2 HOH A 356 6.056 25.223 6.419 1.00 0.00
ATOM 1069 O HOH A 357 0.785 17.782 3.070 1.00 0.00
ATOM 1070 H1 HOH A 357 1.379 17.837 3.819 1.00 0.00
ATOM 1071 H2 HOH A 357 1.310 18.073 2.325 1.00 0.00
ATOM 1072 O HOH A 358 6.917 26.060 13.017 1.00 0.00
ATOM 1073 H1 HOH A 358 6.765 26.996 13.145 1.00 0.00
ATOM 1074 H2 HOH A 358 7.865 25.958 13.101 1.00 0.00
ATOM 1075 O HOH A 359 9.973 25.509 11.515 1.00 0.00
ATOM 1076 H1 HOH A 359 10.065 26.208 12.163 1.00 0.00
ATOM 1077 H2 HOH A 359 9.535 25.927 10.773 1.00 0.00
ATOM 1078 O HOH A 360 12.860 2.056 9.608 1.00 0.00
ATOM 1079 H1 HOH A 360 13.638 1.560 9.864 1.00 0.00
ATOM 1080 H2 HOH A 360 12.643 2.578 10.380 1.00 0.00
ATOM 1081 O HOH A 361 10.910 22.276 1.945 1.00 0.00
ATOM 1082 H1 HOH A 361 10.875 21.392 1.579 1.00 0.00
ATOM 1083 H2 HOH A 361 10.438 22.817 1.312 1.00 0.00
ATOM 1084 O HOH A 362 0.619 14.747 2.433 1.00 0.00
ATOM 1085 H1 HOH A 362 -0.010 15.458 2.552 1.00 0.00
ATOM 1086 H2 HOH A 362 1.470 15.147 2.610 1.00 0.00
ATOM 1087 O HOH A 363 15.857 23.887 7.939 1.00 0.00
ATOM 1088 H1 HOH A 363 15.918 23.777 6.990 1.00 0.00
ATOM 1089 H2 HOH A 363 16.761 24.014 8.225 1.00 0.00
ATOM 1090 O HOH A 364 7.682 15.641 18.227 1.00 0.00
ATOM 1091 H1 HOH A 364 7.385 15.610 19.136 1.00 0.00
ATOM 1092 H2 HOH A 364 8.459 15.082 18.208 1.00 0.00
ATOM 1093 O HOH A 365 4.369 22.566 10.905 1.00 0.00
ATOM 1094 H1 HOH A 365 3.830 23.016 11.556 1.00 0.00
ATOM 1095 H2 HOH A 365 5.060 23.193 10.691 1.00 0.00
ATOM 1096 O HOH A 366 11.634 23.263 11.225 1.00 0.00
ATOM 1097 H1 HOH A 366 11.918 23.257 10.311 1.00 0.00
ATOM 1098 H2 HOH A 366 10.954 23.936 11.261 1.00 0.00
ATOM 1099 O HOH A 367 3.312 22.353 14.174 1.00 0.00
ATOM 1100 H1 HOH A 367 3.649 23.109 13.693 1.00 0.00
ATOM 1101 H2 HOH A 367 3.822 22.336 14.984 1.00 0.00
ATOM 1102 O HOH A 368 20.090 3.036 1.418 1.00 0.00
ATOM 1103 H1 HOH A 368 20.437 2.352 0.845 1.00 0.00
ATOM 1104 H2 HOH A 368 19.229 2.712 1.683 1.00 0.00
ATOM 1105 O HOH A 369 28.181 2.426 20.151 1.00 0.00
ATOM 1106 H1 HOH A 369 27.379 2.213 20.629 1.00 0.00
ATOM 1107 H2 HOH A 369 28.433 3.290 20.476 1.00 0.00
ATOM 1108 O HOH A 370 19.225 28.906 9.307 1.00 0.00
ATOM 1109 H1 HOH A 370 18.686 29.294 9.996 1.00 0.00
ATOM 1110 H2 HOH A 370 18.602 28.666 8.621 1.00 0.00
ATOM 1111 O HOH A 371 0.996 -0.001 25.737 1.00 0.00
ATOM 1112 H1 HOH A 371 1.781 0.070 25.194 1.00 0.00
ATOM 1113 H2 HOH A 371 1.246 0.393 26.573 1.00 0.00
ATOM 1114 O HOH A 372 0.786 16.691 15.917 1.00 0.00
ATOM 1115 H1 HOH A 372 0.182 16.257 16.520 1.00 0.00
ATOM 1116 H2 HOH A 372 0.311 17.466 15.618 1.00 0.00
ATOM 1117 O HOH A 373 6.743 24.182 9.985 1.00 0.00
ATOM 1118 H1 HOH A 373 6.843 25.090 10.270 1.00 0.00
ATOM 1119 H2 HOH A 373 6.873 24.212 9.037 1.00 0.00
ATOM 1120 O HOH A 374 10.437 1.448 15.722 1.00 0.00
ATOM 1121 H1 HOH A 374 10.603 1.476 16.665 1.00 0.00
ATOM 1122 H2 HOH A 374 10.712 2.308 15.405 1.00 0.00
ATOM 1123 O HOH A 375 11.313 19.224 25.340 1.00 0.00
ATOM 1124 H1 HOH A 375 12.044 19.335 24.732 1.00 0.00
ATOM 1125 H2 HOH A 375 11.484 19.856 26.038 1.00 0.00
ATOM 1126 O HOH A 376 3.335 19.377 18.201 1.00 0.00
ATOM 1127 H1 HOH A 376 2.446 19.570 18.500 1.00 0.00
ATOM 1128 H2 HOH A 376 3.899 19.681 18.911 1.00 0.00
ATOM 1129 O HOH A 377 26.342 8.525 14.707 1.00 0.00
ATOM 1130 H1 HOH A 377 25.936 9.392 14.727 1.00 0.00
ATOM 1131 H2 HOH A 377 25.604 7.915 14.700 1.00 0.00
ATOM 1132 O HOH A 378 3.110 21.950 8.180 1.00 0.00
ATOM 1133 H1 HOH A 378 3.423 22.707 8.676 1.00 0.00
ATOM 1134 H2 HOH A 378 2.156 22.027 8.201 1.00 0.00
ATOM 1135 O HOH A 379 15.441 23.258 20.009 1.00 0.00
ATOM 1136 H1 HOH A 379 16.010 23.116 19.253 1.00 0.00
ATOM 1137 H2 HOH A 379 15.005 22.417 20.143 1.00 0.00
ATOM 1138 O HOH A 380 7.066 21.454 9.277 1.00 0.00
ATOM 1139 H1 HOH A 380 7.267 22.216 9.821 1.00 0.00
ATOM 1140 H2 HOH A 380 6.553 20.881 9.847 1.00 0.00
ATOM 1141 O HOH A 381 12.488 26.024 29.234 1.00 0.00
ATOM 1142 H1 HOH A 381 12.163 25.980 30.133 1.00 0.00
ATOM 1143 H2 HOH A 381 11.705 26.166 28.702 1.00 0.00
ATOM 1144 O HOH A 382 12.070 28.891 9.704 1.00 0.00
ATOM 1145 H1 HOH A 382 11.232 28.543 9.398 1.00 0.00
ATOM 1146 H2 HOH A 382 12.525 29.157 8.905 1.00 0.00
ATOM 1147 O HOH A 383 11.274 26.099 16.526 1.00 0.00
ATOM 1148 H1 HOH A 383 11.898 26.029 15.804 1.00 0.00
ATOM 1149 H2 HOH A 383 11.274 25.230 16.929 1.00 0.00
ATOM 1150 O HOH A 384 10.870 18.476 2.764 1.00 0.00
ATOM 1151 H1 HOH A 384 10.676 19.408 2.869 1.00 0.00
ATOM 1152 H2 HOH A 384 11.566 18.303 3.399 1.00 0.00
ATOM 1153 O HOH A 385 13.648 0.447 1.847 1.00 0.00
ATOM 1154 H1 HOH A 385 12.867 0.224 1.341 1.00 0.00
ATOM 1155 H2 HOH A 385 13.653 1.404 1.873 1.00 0.00
ATOM 1156 O HOH A 386 3.178 0.587 4.574 1.00 0.00
ATOM 1157 H1 HOH A 386 4.133 0.654 4.568 1.00 0.00
ATOM 1158 H2 HOH A 386 2.882 1.412 4.958 1.00 0.00
ATOM 1159 O HOH A 387 9.425 21.459 7.974 1.00 0.00
ATOM 1160 H1 HOH A 387 8.821 21.486 8.716 1.00 0.00
ATOM 1161 H2 HOH A 387 10.215 21.897 8.292 1.00 0.00
ATOM 1162 O HOH A 388 28.859 23.917 10.462 1.00 0.00
ATOM 1163 H1 HOH A 388 28.137 23.294 10.372 1.00 0.00
ATOM 1164 H2 HOH A 388 28.550 24.551 11.109 1.00 0.00
ATOM 1165 O HOH A 389 9.810 15.880 21.794 1.00 0.00
ATOM 1166 H1 HOH A 389 8.900 16.155 21.902 1.00 0.00
ATOM 1167 H2 HOH A 389 9.753 14.971 21.500 1.00 0.00
ATOM 1168 O HOH A 390 7.998 21.326 14.660 1.00 0.00
ATOM 1169 H1 HOH A 390 8.896 21.336 14.991 1.00 0.00
ATOM 1170 H2 HOH A 390 7.982 22.006 13.987 1.00 0.00
ATOM 1171 O HOH A 391 25.468 25.175 8.583 1.00 0.00
ATOM 1172 H1 HOH A 391 24.581 25.423 8.324 1.00 0.00
ATOM 1173 H2 HOH A 391 25.905 24.954 7.760 1.00 0.00
ATOM 1174 O HOH A 392 24.480 20.832 19.024 1.00 0.00
ATOM 1175 H1 HOH A 392 25.324 21.096 18.657 1.00 0.00
ATOM 1176 H2 HOH A 392 24.706 20.240 19.742 1.00 0.00
ATOM 1177 O HOH A 393 8.245 19.729 25.263 1.00 0.00
ATOM 1178 H1 HOH A 393 8.052 19.189 26.030 1.00 0.00
ATOM 1179 H2 HOH A 393 9.200 19.728 25.203 1.00 0.00
ATOM 1180 O HOH A 394 12.955 1.309 12.535 1.00 0.00
ATOM 1181 H1 HOH A 394 13.578 0.609 12.732 1.00 0.00
ATOM 1182 H2 HOH A 394 12.111 0.968 12.830 1.00 0.00
ATOM 1183 O HOH A 395 29.847 26.900 8.949 1.00 0.00
ATOM 1184 H1 HOH A 395 29.241 26.202 8.696 1.00 0.00
ATOM 1185 H2 HOH A 395 30.436 26.488 9.581 1.00 0.00
ATOM 1186 O HOH A 396 13.278 26.025 5.564 1.00 0.00
ATOM 1187 H1 HOH A 396 13.082 25.859 6.486 1.00 0.00
ATOM 1188 H2 HOH A 396 12.517 25.688 5.092 1.00 0.00
ATOM 1189 O HOH A 397 13.972 23.200 12.751 1.00 0.00
ATOM 1190 H1 HOH A 397 13.065 23.122 12.453 1.00 0.00
ATOM 1191 H2 HOH A 397 14.479 23.316 11.948 1.00 0.00
ATOM 1192 O HOH A 398 7.970 23.205 24.600 1.00 0.00
ATOM 1193 H1 HOH A 398 8.635 22.705 24.127 1.00 0.00
ATOM 1194 H2 HOH A 398 7.959 24.059 24.166 1.00 0.00
ATOM 1195 O HOH A 399 28.823 28.967 19.548 1.00 0.00
ATOM 1196 H1 HOH A 399 29.354 28.802 20.327 1.00 0.00
ATOM 1197 H2 HOH A 399 27.921 28.843 19.842 1.00 0.00
ATOM 1198 O HOH A 400 7.204 2.189 19.797 1.00 0.00
ATOM 1199 H1 HOH A 400 7.756 1.423 19.640 1.00 0.00
ATOM 1200 H2 HOH A 400 6.453 1.848 20.284 1.00 0.00
ATOM 1201 O HOH A 401 16.670 12.287 1.197 1.00 0.00
ATOM 1202 H1 HOH A 401 16.148 13.042 0.924 1.00 0.00
ATOM 1203 H2 HOH A 401 16.236 11.969 1.989 1.00 0.00
ATOM 1204 O HOH A 402 11.448 15.868 23.944 1.00 0.00
ATOM 1205 H1 HOH A 402 12.092 16.393 23.468 1.00 0.00
ATOM 1206 H2 HOH A 402 10.790 15.642 23.287 1.00 0.00
ATOM 1207 O HOH A 403 14.505 12.856 5.872 1.00 0.00
ATOM 1208 H1 HOH A 403 14.377 12.678 6.804 1.00 0.00
ATOM 1209 H2 HOH A 403 13.622 12.845 5.502 1.00 0.00
ATOM 1210 O HOH A 404 10.900 19.754 9.937 1.00 0.00
ATOM 1211 H1 HOH A 404 10.108 19.811 10.471 1.00 0.00
ATOM 1212 H2 HOH A 404 11.614 19.937 10.548 1.00 0.00
ATOM 1213 O HOH A 405 19.030 14.702 5.606 1.00 0.00
ATOM 1214 H1 HOH A 405 19.183 15.545 6.032 1.00 0.00
ATOM 1215 H2 HOH A 405 18.826 14.104 6.325 1.00 0.00
ATOM 1216 O HOH A 406 6.773 28.477 14.233 1.00 0.00
ATOM 1217 H1 HOH A 406 7.364 29.210 14.407 1.00 0.00
ATOM 1218 H2 HOH A 406 5.968 28.702 14.699 1.00 0.00
ATOM 1219 O HOH A 407 9.774 22.605 26.680 1.00 0.00
ATOM 1220 H1 HOH A 407 9.287 22.643 25.856 1.00 0.00
ATOM 1221 H2 HOH A 407 9.737 23.498 27.022 1.00 0.00
ATOM 1222 O HOH A 408 27.357 0.314 12.833 1.00 0.00
ATOM 1223 H1 HOH A 408 27.514 -0.323 13.530 1.00 0.00
ATOM 1224 H2 HOH A 408 27.941 1.044 13.039 1.00 0.00
ATOM 1225 O HOH A 409 12.117 18.353 7.737 1.00 0.00
ATOM 1226 H1 HOH A 409 11.749 18.581 8.591 1.00 0.00
ATOM 1227 H2 HOH A 409 11.569 18.822 7.107 1.00 0.00
ATOM 1228 O HOH A 410 24.667 19.579 12.485 1.00 0.00
ATOM 1229 H1 HOH A 410 24.909 18.870 13.080 1.00 0.00
ATOM 1230 H2 HOH A 410 24.195 19.145 11.774 1.00 0.00
ATOM 1231 O HOH A 411 1.458 29.715 15.893 1.00 0.00
ATOM 1232 H1 HOH A 411 1.437 30.666 16.004 1.00 0.00
ATOM 1233 H2 HOH A 411 2.289 29.544 15.450 1.00 0.00
ATOM 1234 O HOH A 412 6.837 20.546 17.890 1.00 0.00
ATOM 1235 H1 HOH A 412 7.455 19.849 17.671 1.00 0.00
ATOM 1236 H2 HOH A 412 6.279 20.168 18.570 1.00 0.00
ATOM 1237 O HOH A 413 25.224 14.870 1.353 1.00 0.00
ATOM 1238 H1 HOH A 413 25.322 14.090 0.806 1.00 0.00
ATOM 1239 H2 HOH A 413 24.441 15.305 1.012 1.00 0.00
ATOM 1240 O HOH A 414 18.872 27.614 3.349 1.00 0.00
ATOM 1241 H1 HOH A 414 19.731 27.332 3.662 1.00 0.00
ATOM 1242 H2 HOH A 414 18.257 27.281 4.002 1.00 0.00
ATOM 1243 O HOH A 415 8.362 4.182 1.860 1.00 0.00
ATOM 1244 H1 HOH A 415 8.453 4.825 2.563 1.00 0.00
ATOM 1245 H2 HOH A 415 7.541 3.728 2.054 1.00 0.00
ATOM 1246 O HOH A 416 11.206 28.767 3.469 1.00 0.00
ATOM 1247 H1 HOH A 416 11.216 29.598 3.945 1.00 0.00
ATOM 1248 H2 HOH A 416 11.609 28.970 2.624 1.00 0.00
ATOM 1249 O HOH A 417 6.137 23.510 20.100 1.00 0.00
ATOM 1250 H1 HOH A 417 6.331 23.293 19.188 1.00 0.00
ATOM 1251 H2 HOH A 417 6.964 23.846 20.448 1.00 0.00
ATOM 1252 O HOH A 418 10.215 28.438 11.962 1.00 0.00
ATOM 1253 H1 HOH A 418 11.012 28.300 11.450 1.00 0.00
ATOM 1254 H2 HOH A 418 10.527 28.608 12.851 1.00 0.00
ATOM 1255 O HOH A 419 17.392 22.368 27.426 1.00 0.00
ATOM 1256 H1 HOH A 419 17.643 22.877 28.197 1.00 0.00
ATOM 1257 H2 HOH A 419 18.125 22.475 26.819 1.00 0.00
ATOM 1258 O HOH A 420 1.685 28.454 7.582 1.00 0.00
ATOM 1259 H1 HOH A 420 2.354 27.945 7.126 1.00 0.00
ATOM 1260 H2 HOH A 420 0.900 27.908 7.544 1.00 0.00
ATOM 1261 O HOH A 421 25.928 22.765 13.204 1.00 0.00
ATOM 1262 H1 HOH A 421 25.732 22.748 12.267 1.00 0.00
ATOM 1263 H2 HOH A 421 26.086 21.850 13.434 1.00 0.00
ATOM 1264 O HOH A 422 19.314 26.681 14.032 1.00 0.00
ATOM 1265 H1 HOH A 422 19.615 26.879 14.919 1.00 0.00
ATOM 1266 H2 HOH A 422 19.366 25.727 13.968 1.00 0.00
ATOM 1267 O HOH A 423 3.358 24.713 9.066 1.00 0.00
ATOM 1268 H1 HOH A 423 3.760 25.549 9.301 1.00 0.00
ATOM 1269 H2 HOH A 423 2.522 24.953 8.665 1.00 0.00
ATOM 1270 O HOH A 424 1.417 26.759 0.396 1.00 0.00
ATOM 1271 H1 HOH A 424 2.193 27.072 -0.069 1.00 0.00
ATOM 1272 H2 HOH A 424 1.239 25.900 0.014 1.00 0.00
ATOM 1273 O HOH A 425 29.613 27.872 15.323 1.00 0.00
ATOM 1274 H1 HOH A 425 30.109 27.138 14.959 1.00 0.00
ATOM 1275 H2 HOH A 425 30.269 28.551 15.481 1.00 0.00
ATOM 1276 O HOH A 426 22.370 14.634 8.688 1.00 0.00
ATOM 1277 H1 HOH A 426 21.744 14.670 9.411 1.00 0.00
ATOM 1278 H2 HOH A 426 23.142 15.096 9.016 1.00 0.00
ATOM 1279 O HOH A 427 1.516 19.064 13.606 1.00 0.00
ATOM 1280 H1 HOH A 427 0.826 19.449 13.066 1.00 0.00
ATOM 1281 H2 HOH A 427 2.009 18.507 13.003 1.00 0.00
ATOM 1282 O HOH A 428 3.949 26.871 18.146 1.00 0.00
ATOM 1283 H1 HOH A 428 3.767 26.824 17.208 1.00 0.00
ATOM 1284 H2 HOH A 428 4.457 27.676 18.251 1.00 0.00
ATOM 1285 O HOH A 429 13.284 22.056 15.612 1.00 0.00
ATOM 1286 H1 HOH A 429 12.332 21.963 15.637 1.00 0.00
ATOM 1287 H2 HOH A 429 13.524 21.830 14.714 1.00 0.00
ATOM 1288 O HOH A 430 12.960 21.370 6.364 1.00 0.00
ATOM 1289 H1 HOH A 430 13.490 21.810 5.699 1.00 0.00
ATOM 1290 H2 HOH A 430 12.407 20.765 5.869 1.00 0.00
ATOM 1291 O HOH A 431 3.445 6.185 1.905 1.00 0.00
ATOM 1292 H1 HOH A 431 4.007 6.852 1.510 1.00 0.00
ATOM 1293 H2 HOH A 431 3.980 5.803 2.601 1.00 0.00
ATOM 1294 O HOH A 432 17.016 23.602 0.099 1.00 0.00
ATOM 1295 H1 HOH A 432 17.471 24.372 0.440 1.00 0.00
ATOM 1296 H2 HOH A 432 16.145 23.922 -0.137 1.00 0.00
ATOM 1297 O HOH A 433 7.199 22.479 28.113 1.00 0.00
ATOM 1298 H1 HOH A 433 6.612 22.369 27.365 1.00 0.00
ATOM 1299 H2 HOH A 433 8.078 22.404 27.740 1.00 0.00
ATOM 1300 O HOH A 434 18.263 12.602 7.436 1.00 0.00
ATOM 1301 H1 HOH A 434 17.711 11.974 6.970 1.00 0.00
ATOM 1302 H2 HOH A 434 17.663 13.054 8.029 1.00 0.00
ATOM 1303 O HOH A 435 0.141 3.563 5.837 1.00 0.00
ATOM 1304 H1 HOH A 435 -0.004 2.649 5.595 1.00 0.00
ATOM 1305 H2 HOH A 435 0.077 3.571 6.792 1.00 0.00
ATOM 1306 O HOH A 436 15.344 20.857 28.134 1.00 0.00
ATOM 1307 H1 HOH A 436 14.712 21.533 27.892 1.00 0.00
ATOM 1308 H2 HOH A 436 16.184 21.188 27.814 1.00 0.00
ATOM 1309 O HOH A 437 19.908 0.295 26.315 1.00 0.00
ATOM 1310 H1 HOH A 437 19.311 0.057 27.024 1.00 0.00
ATOM 1311 H2 HOH A 437 20.300 1.121 26.598 1.00 0.00
ATOM 1312 O HOH A 438 26.380 23.152 22.147 1.00 0.00
ATOM 1313 H1 HOH A 438 25.911 23.845 21.683 1.00 0.00
ATOM 1314 H2 HOH A 438 27.246 23.134 21.740 1.00 0.00
ATOM 1315 O HOH A 439 8.700 4.940 26.219 1.00 0.00
ATOM 1316 H1 HOH A 439 8.570 4.839 27.162 1.00 0.00
ATOM 1317 H2 HOH A 439 7.971 5.491 25.933 1.00 0.00
ATOM 1318 O HOH A 440 5.059 1.004 27.617 1.00 0.00
ATOM 1319 H1 HOH A 440 5.241 1.813 27.140 1.00 0.00
ATOM 1320 H2 HOH A 440 4.928 0.347 26.933 1.00 0.00
ATOM 1321 O HOH A 441 12.620 22.053 24.527 1.00 0.00
ATOM 1322 H1 HOH A 441 12.717 21.774 25.438 1.00 0.00
ATOM 1323 H2 HOH A 441 13.144 21.427 24.027 1.00 0.00
ATOM 1324 O HOH A 442 4.752 26.434 2.081 1.00 0.00
ATOM 1325 H1 HOH A 442 4.835 25.713 2.705 1.00 0.00
ATOM 1326 H2 HOH A 442 3.932 26.865 2.319 1.00 0.00
ATOM 1327 O HOH A 443 9.280 26.467 14.703 1.00 0.00
ATOM 1328 H1 HOH A 443 9.735 26.261 15.519 1.00 0.00
ATOM 1329 H2 HOH A 443 9.113 27.409 14.752 1.00 0.00
ATOM 1330 O HOH A 444 23.376 29.358 16.971 1.00 0.00
ATOM 1331 H1 HOH A 444 23.312 28.403 16.986 1.00 0.00
ATOM 1332 H2 HOH A 444 22.999 29.610 16.129 1.00 0.00
ATOM 1333 O HOH A 445 16.260 23.453 22.458 1.00 0.00
ATOM 1334 H1 HOH A 445 15.909 23.557 21.574 1.00 0.00
ATOM 1335 H2 HOH A 445 15.500 23.560 23.032 1.00 0.00
ATOM 1336 O HOH A 446 6.999 15.999 20.734 1.00 0.00
ATOM 1337 H1 HOH A 446 6.425 15.741 21.456 1.00 0.00
ATOM 1338 H2 HOH A 446 6.998 16.956 20.758 1.00 0.00
ATOM 1339 O HOH A 447 16.415 27.935 16.040 1.00 0.00
ATOM 1340 H1 HOH A 447 16.797 28.457 16.744 1.00 0.00
ATOM 1341 H2 HOH A 447 16.986 28.092 15.287 1.00 0.00
ATOM 1342 O HOH A 448 14.146 24.163 24.084 1.00 0.00
ATOM 1343 H1 HOH A 448 13.635 23.382 24.294 1.00 0.00
ATOM 1344 H2 HOH A 448 13.586 24.664 23.491 1.00 0.00
ATOM 1345 O HOH A 449 13.542 17.001 22.346 1.00 0.00
ATOM 1346 H1 HOH A 449 14.105 16.391 22.823 1.00 0.00
ATOM 1347 H2 HOH A 449 13.433 16.602 21.483 1.00 0.00
ATOM 1348 O HOH A 450 13.487 19.484 23.524 1.00 0.00
ATOM 1349 H1 HOH A 450 13.606 18.675 23.026 1.00 0.00
ATOM 1350 H2 HOH A 450 14.200 19.481 24.162 1.00 0.00
ATOM 1351 O HOH A 451 5.522 20.868 0.634 1.00 0.00
ATOM 1352 H1 HOH A 451 4.617 20.907 0.324 1.00 0.00
ATOM 1353 H2 HOH A 451 5.873 21.741 0.460 1.00 0.00
ATOM 1354 O HOH A 452 3.924 23.737 27.904 1.00 0.00
ATOM 1355 H1 HOH A 452 3.779 22.801 27.764 1.00 0.00
ATOM 1356 H2 HOH A 452 4.611 23.777 28.569 1.00 0.00
ATOM 1357 O HOH A 453 23.345 25.372 26.269 1.00 0.00
ATOM 1358 H1 HOH A 453 23.878 25.789 25.591 1.00 0.00
ATOM 1359 H2 HOH A 453 22.648 26.003 26.447 1.00 0.00
ATOM 1360 O HOH A 454 21.104 27.201 26.278 1.00 0.00
ATOM 1361 H1 HOH A 454 20.756 27.343 25.398 1.00 0.00
ATOM 1362 H2 HOH A 454 21.354 28.074 26.581 1.00 0.00
ATOM 1363 O HOH A 455 14.702 25.788 19.643 1.00 0.00
ATOM 1364 H1 HOH A 455 14.832 25.798 18.694 1.00 0.00
ATOM 1365 H2 HOH A 455 14.641 24.860 19.867 1.00 0.00
ATOM 1366 O HOH A 456 11.662 29.492 25.123 1.00 0.00
ATOM 1367 H1 HOH A 456 11.524 30.280 25.649 1.00 0.00
ATOM 1368 H2 HOH A 456 12.598 29.309 25.206 1.00 0.00
ATOM 1369 O HOH A 457 5.631 25.536 22.067 1.00 0.00
ATOM 1370 H1 HOH A 457 6.139 25.931 21.358 1.00 0.00
ATOM 1371 H2 HOH A 457 5.271 24.735 21.687 1.00 0.00
ATOM 1372 O HOH A 458 8.464 2.558 24.929 1.00 0.00
ATOM 1373 H1 HOH A 458 8.096 1.816 25.408 1.00 0.00
ATOM 1374 H2 HOH A 458 8.473 3.273 25.565 1.00 0.00
ATOM 1375 O HOH A 459 3.574 20.977 27.931 1.00 0.00
ATOM 1376 H1 HOH A 459 2.700 20.864 27.558 1.00 0.00
ATOM 1377 H2 HOH A 459 4.168 20.665 27.250 1.00 0.00
ATOM 1378 O HOH A 460 24.525 17.005 22.389 1.00 0.00
ATOM 1379 H1 HOH A 460 25.125 16.311 22.662 1.00 0.00
ATOM 1380 H2 HOH A 460 23.697 16.791 22.818 1.00 0.00
ATOM 1381 O HOH A 461 11.702 20.083 29.773 1.00 0.00
ATOM 1382 H1 HOH A 461 10.814 19.903 29.464 1.00 0.00
ATOM 1383 H2 HOH A 461 12.013 19.245 30.113 1.00 0.00
ATOM 1384 O HOH A 462 10.641 21.079 15.748 1.00 0.00
ATOM 1385 H1 HOH A 462 11.055 20.330 16.176 1.00 0.00
ATOM 1386 H2 HOH A 462 10.893 21.000 14.828 1.00 0.00
ATOM 1387 O HOH A 463 7.805 17.611 26.966 1.00 0.00
ATOM 1388 H1 HOH A 463 7.955 18.097 27.777 1.00 0.00
ATOM 1389 H2 HOH A 463 8.675 17.317 26.697 1.00 0.00
ATOM 1390 O HOH A 464 14.698 27.605 29.454 1.00 0.00
ATOM 1391 H1 HOH A 464 13.800 27.365 29.681 1.00 0.00
ATOM 1392 H2 HOH A 464 14.607 28.197 28.707 1.00 0.00
ATOM 1393 O HOH A 465 14.606 28.808 23.510 1.00 0.00
ATOM 1394 H1 HOH A 465 15.153 28.367 24.161 1.00 0.00
ATOM 1395 H2 HOH A 465 14.653 29.734 23.745 1.00 0.00
ATOM 1396 O HOH A 466 8.016 25.617 29.109 1.00 0.00
ATOM 1397 H1 HOH A 466 7.351 26.002 29.680 1.00 0.00
ATOM 1398 H2 HOH A 466 7.573 25.500 28.269 1.00 0.00
ATOM 1399 O HOH A 467 17.240 25.844 24.230 1.00 0.00
ATOM 1400 H1 HOH A 467 17.996 25.761 23.649 1.00 0.00
ATOM 1401 H2 HOH A 467 16.648 25.144 23.955 1.00 0.00
ATOM 1402 O HOH A 468 16.387 25.032 16.523 1.00 0.00
ATOM 1403 H1 HOH A 468 15.985 24.983 15.656 1.00 0.00
ATOM 1404 H2 HOH A 468 16.698 25.934 16.593 1.00 0.00
ATOM 1405 O HOH A 469 -0.098 25.696 22.955 1.00 0.00
ATOM 1406 H1 HOH A 469 -0.211 24.900 23.474 1.00 0.00
ATOM 1407 H2 HOH A 469 0.842 25.736 22.778 1.00 0.00
ATOM 1408 O HOH A 470 8.737 25.290 2.784 1.00 0.00
ATOM 1409 H1 HOH A 470 9.457 25.360 2.158 1.00 0.00
ATOM 1410 H2 HOH A 470 8.297 26.139 2.739 1.00 0.00
ATOM 1411 O HOH A 471 26.775 3.669 22.727 1.00 0.00
ATOM 1412 H1 HOH A 471 26.777 2.841 23.207 1.00 0.00
ATOM 1413 H2 HOH A 471 27.359 4.238 23.227 1.00 0.00
ATOM 1414 O HOH A 472 5.490 17.032 25.459 1.00 0.00
ATOM 1415 H1 HOH A 472 5.381 16.125 25.747 1.00 0.00
ATOM 1416 H2 HOH A 472 6.348 17.289 25.797 1.00 0.00
ATOM 1417 O HOH A 473 9.923 3.558 21.824 1.00 0.00
ATOM 1418 H1 HOH A 473 9.119 3.465 22.335 1.00 0.00
ATOM 1419 H2 HOH A 473 10.513 2.894 22.180 1.00 0.00
ATOM 1420 O HOH A 474 11.342 28.956 27.898 1.00 0.00
ATOM 1421 H1 HOH A 474 10.392 28.950 27.780 1.00 0.00
ATOM 1422 H2 HOH A 474 11.695 28.801 27.022 1.00 0.00
ATOM 1423 O HOH A 475 8.488 12.661 12.775 1.00 0.00
ATOM 1424 H1 HOH A 475 8.762 13.215 12.045 1.00 0.00
ATOM 1425 H2 HOH A 475 9.253 12.117 12.964 1.00 0.00
ATOM 1426 O HOH A 476 4.873 22.010 4.493 1.00 0.00
ATOM 1427 H1 HOH A 476 5.488 22.341 3.838 1.00 0.00
ATOM 1428 H2 HOH A 476 5.392 21.939 5.295 1.00 0.00
ATOM 1429 O HOH A 477 1.188 23.872 2.282 1.00 0.00
ATOM 1430 H1 HOH A 477 1.708 23.376 1.650 1.00 0.00
ATOM 1431 H2 HOH A 477 1.626 23.726 3.120 1.00 0.00
ATOM 1432 O HOH A 478 1.280 20.925 22.326 1.00 0.00
ATOM 1433 H1 HOH A 478 1.530 20.257 21.688 1.00 0.00
ATOM 1434 H2 HOH A 478 1.966 21.589 22.260 1.00 0.00
ATOM 1435 O HOH A 479 7.417 26.206 20.057 1.00 0.00
ATOM 1436 H1 HOH A 479 7.429 26.653 19.211 1.00 0.00
ATOM 1437 H2 HOH A 479 8.246 26.451 20.469 1.00 0.00
ATOM 1438 O HOH A 480 10.849 2.195 28.129 1.00 0.00
ATOM 1439 H1 HOH A 480 9.969 1.996 27.809 1.00 0.00
ATOM 1440 H2 HOH A 480 10.725 2.414 29.052 1.00 0.00
ATOM 1441 O HOH A 481 12.165 21.098 27.172 1.00 0.00
ATOM 1442 H1 HOH A 481 11.358 21.593 27.028 1.00 0.00
ATOM 1443 H2 HOH A 481 12.443 21.344 28.054 1.00 0.00
ATOM 1444 O HOH A 482 21.650 25.862 19.248 1.00 0.00
ATOM 1445 H1 HOH A 482 21.888 25.493 18.398 1.00 0.00
ATOM 1446 H2 HOH A 482 21.142 25.171 19.675 1.00 0.00
ATOM 1447 O HOH A 483 1.914 26.047 26.438 1.00 0.00
ATOM 1448 H1 HOH A 483 1.034 26.385 26.276 1.00 0.00
ATOM 1449 H2 HOH A 483 1.814 25.471 27.196 1.00 0.00
ATOM 1450 O HOH A 484 26.505 23.414 3.890 1.00 0.00
ATOM 1451 H1 HOH A 484 27.272 23.300 3.329 1.00 0.00
ATOM 1452 H2 HOH A 484 26.157 24.272 3.649 1.00 0.00
ATOM 1453 O HOH A 485 12.111 28.341 22.152 1.00 0.00
ATOM 1454 H1 HOH A 485 12.867 28.352 22.739 1.00 0.00
ATOM 1455 H2 HOH A 485 11.918 29.265 21.992 1.00 0.00
ATOM 1456 O HOH A 486 6.909 29.663 24.402 1.00 0.00
ATOM 1457 H1 HOH A 486 7.409 29.129 25.019 1.00 0.00
ATOM 1458 H2 HOH A 486 7.541 29.904 23.725 1.00 0.00
ATOM 1459 O HOH A 487 15.883 2.108 21.699 1.00 0.00
ATOM 1460 H1 HOH A 487 15.519 1.960 22.572 1.00 0.00
ATOM 1461 H2 HOH A 487 16.787 1.800 21.761 1.00 0.00
ATOM 1462 O HOH A 488 8.899 21.675 19.857 1.00 0.00
ATOM 1463 H1 HOH A 488 8.235 21.595 19.172 1.00 0.00
ATOM 1464 H2 HOH A 488 8.990 20.789 20.208 1.00 0.00
ATOM 1465 O HOH A 489 19.345 19.403 20.337 1.00 0.00
ATOM 1466 H1 HOH A 489 19.033 19.116 19.479 1.00 0.00
ATOM 1467 H2 HOH A 489 18.548 19.592 20.832 1.00 0.00
ATOM 1468 O HOH A 490 14.539 3.361 28.737 1.00 0.00
ATOM 1469 H1 HOH A 490 14.176 2.492 28.561 1.00 0.00
ATOM 1470 H2 HOH A 490 15.058 3.565 27.959 1.00 0.00
ATOM 1471 O HOH A 491 17.106 15.729 25.907 1.00 0.00
ATOM 1472 H1 HOH A 491 17.779 16.409 25.865 1.00 0.00
ATOM 1473 H2 HOH A 491 16.298 16.203 26.102 1.00 0.00
ATOM 1474 O HOH A 492 13.069 1.558 20.000 1.00 0.00
ATOM 1475 H1 HOH A 492 13.969 1.608 20.323 1.00 0.00
ATOM 1476 H2 HOH A 492 12.944 0.635 19.780 1.00 0.00
ATOM 1477 O HOH A 493 8.257 1.271 28.143 1.00 0.00
ATOM 1478 H1 HOH A 493 7.600 1.412 28.825 1.00 0.00
ATOM 1479 H2 HOH A 493 8.193 0.337 27.939 1.00 0.00
ATOM 1480 O HOH A 494 10.140 22.018 23.166 1.00 0.00
ATOM 1481 H1 HOH A 494 10.300 22.503 22.356 1.00 0.00
ATOM 1482 H2 HOH A 494 11.000 21.953 23.581 1.00 0.00
ATOM 1483 O HOH A 495 18.491 8.032 1.607 1.00 0.00
ATOM 1484 H1 HOH A 495 19.204 8.386 2.138 1.00 0.00
ATOM 1485 H2 HOH A 495 18.055 8.804 1.245 1.00 0.00
ATOM 1486 O HOH A 496 15.136 17.265 26.396 1.00 0.00
ATOM 1487 H1 HOH A 496 15.245 17.696 27.244 1.00 0.00
ATOM 1488 H2 HOH A 496 14.549 16.531 26.574 1.00 0.00
ATOM 1489 O HOH A 497 7.283 26.415 26.295 1.00 0.00
ATOM 1490 H1 HOH A 497 6.358 26.289 26.082 1.00 0.00
ATOM 1491 H2 HOH A 497 7.724 26.430 25.446 1.00 0.00
ATOM 1492 O HOH A 498 14.457 20.914 3.778 1.00 0.00
ATOM 1493 H1 HOH A 498 14.372 20.771 2.835 1.00 0.00
ATOM 1494 H2 HOH A 498 15.027 20.206 4.077 1.00 0.00
ATOM 1495 O HOH A 499 7.144 27.551 17.684 1.00 0.00
ATOM 1496 H1 HOH A 499 6.833 27.280 16.820 1.00 0.00
ATOM 1497 H2 HOH A 499 6.545 28.250 17.946 1.00 0.00
ATOM 1498 O HOH A 500 25.098 3.017 25.404 1.00 0.00
ATOM 1499 H1 HOH A 500 24.764 2.698 24.566 1.00 0.00
ATOM 1500 H2 HOH A 500 25.641 2.301 25.734 1.00 0.00
ATOM 1501 O HOH A 501 15.802 28.727 3.253 1.00 0.00
ATOM 1502 H1 HOH A 501 15.666 27.801 3.053 1.00 0.00
ATOM 1503 H2 HOH A 501 15.134 29.184 2.742 1.00 0.00
ATOM 1504 O HOH A 502 9.090 1.180 1.175 1.00 0.00
ATOM 1505 H1 HOH A 502 8.406 0.510 1.151 1.00 0.00
ATOM 1506 H2 HOH A 502 8.677 1.958 0.802 1.00 0.00
ATOM 1507 O HOH A 503 8.037 29.172 10.537 1.00 0.00
ATOM 1508 H1 HOH A 503 8.616 28.850 11.227 1.00 0.00
ATOM 1509 H2 HOH A 503 7.515 29.853 10.961 1.00 0.00
ATOM 1510 O HOH A 504 12.837 16.865 13.865 1.00 0.00
ATOM 1511 H1 HOH A 504 12.469 15.985 13.937 1.00 0.00
ATOM 1512 H2 HOH A 504 12.198 17.350 13.342 1.00 0.00
ATOM 1513 O HOH A 505 8.427 28.591 27.797 1.00 0.00
ATOM 1514 H1 HOH A 505 8.101 28.007 27.112 1.00 0.00
ATOM 1515 H2 HOH A 505 8.025 28.264 28.602 1.00 0.00
ATOM 1516 O HOH A 506 13.126 15.239 26.359 1.00 0.00
ATOM 1517 H1 HOH A 506 13.004 14.290 26.336 1.00 0.00
ATOM 1518 H2 HOH A 506 13.207 15.492 25.439 1.00 0.00
ATOM 1519 O HOH A 507 5.506 0.180 20.897 1.00 0.00
ATOM 1520 H1 HOH A 507 5.156 0.807 21.530 1.00 0.00
ATOM 1521 H2 HOH A 507 5.368 -0.675 21.306 1.00 0.00
ATOM 1522 O HOH A 508 14.675 7.800 5.355 1.00 0.00
ATOM 1523 H1 HOH A 508 15.367 7.679 4.705 1.00 0.00
ATOM 1524 H2 HOH A 508 14.404 6.911 5.584 1.00 0.00
ATOM 1525 O HOH A 509 12.247 6.350 7.877 1.00 0.00
ATOM 1526 H1 HOH A 509 13.068 5.923 7.634 1.00 0.00
ATOM 1527 H2 HOH A 509 11.581 5.906 7.352 1.00 0.00
ATOM 1528 O HOH A 510 10.778 6.215 29.966 1.00 0.00
ATOM 1529 H1 HOH A 510 11.125 6.893 30.545 1.00 0.00
ATOM 1530 H2 HOH A 510 10.158 6.676 29.400 1.00 0.00
ATOM 1531 O HOH A 511 24.965 15.121 6.415 1.00 0.00
ATOM 1532 H1 HOH A 511 24.076 15.348 6.141 1.00 0.00
ATOM 1533 H2 HOH A 511 25.496 15.874 6.157 1.00 0.00
ATOM 1534 O HOH A 512 19.381 7.550 12.792 1.00 0.00
ATOM 1535 H1 HOH A 512 19.568 7.983 11.959 1.00 0.00
ATOM 1536 H2 HOH A 512 18.984 8.232 13.334 1.00 0.00
ATOM 1537 O HOH A 513 29.943 12.937 20.157 1.00 0.00
ATOM 1538 H1 HOH A 513 29.245 13.553 19.933 1.00 0.00
ATOM 1539 H2 HOH A 513 29.553 12.074 20.018 1.00 0.00
ATOM 1540 O HOH A 514 23.441 8.104 14.600 1.00 0.00
ATOM 1541 H1 HOH A 514 23.067 8.472 13.799 1.00 0.00
ATOM 1542 H2 HOH A 514 23.075 7.221 14.652 1.00 0.00
ATOM 1543 O HOH A 515 27.483 3.998 10.653 1.00 0.00
ATOM 1544 H1 HOH A 515 27.341 4.298 9.756 1.00 0.00
ATOM 1545 H2 HOH A 515 27.718 3.074 10.564 1.00 0.00
ATOM 1546 O HOH A 516 23.846 7.915 11.133 1.00 0.00
ATOM 1547 H1 HOH A 516 23.269 8.489 10.630 1.00 0.00
ATOM 1548 H2 HOH A 516 24.507 7.628 10.503 1.00 0.00
ATOM 1549 O HOH A 517 24.144 1.354 10.942 1.00 0.00
ATOM 1550 H1 HOH A 517 23.228 1.473 11.192 1.00 0.00
ATOM 1551 H2 HOH A 517 24.114 0.746 10.204 1.00 0.00
ATOM 1552 O HOH A 518 22.829 21.850 29.902 1.00 0.00
ATOM 1553 H1 HOH A 518 23.114 21.165 30.508 1.00 0.00
ATOM 1554 H2 HOH A 518 23.402 21.750 29.142 1.00 0.00
ATOM 1555 O HOH A 519 0.065 6.732 17.583 1.00 0.00
ATOM 1556 H1 HOH A 519 0.783 7.336 17.772 1.00 0.00
ATOM 1557 H2 HOH A 519 -0.278 7.025 16.739 1.00 0.00
ATOM 1558 O HOH A 520 19.392 12.028 1.708 1.00 0.00
ATOM 1559 H1 HOH A 520 18.449 12.123 1.573 1.00 0.00
ATOM 1560 H2 HOH A 520 19.565 11.101 1.541 1.00 0.00
ATOM 1561 O HOH A 521 18.627 4.894 12.508 1.00 0.00
ATOM 1562 H1 HOH A 521 19.197 4.487 11.855 1.00 0.00
ATOM 1563 H2 HOH A 521 19.001 5.765 12.644 1.00 0.00
ATOM 1564 O HOH A 522 28.225 23.327 14.868 1.00 0.00
ATOM 1565 H1 HOH A 522 27.568 23.457 14.185 1.00 0.00
ATOM 1566 H2 HOH A 522 29.040 23.169 14.390 1.00 0.00
ATOM 1567 O HOH A 523 27.765 2.789 3.949 1.00 0.00
ATOM 1568 H1 HOH A 523 28.220 2.022 3.601 1.00 0.00
ATOM 1569 H2 HOH A 523 27.045 2.939 3.337 1.00 0.00
ATOM 1570 O HOH A 524 15.874 7.021 0.660 1.00 0.00
ATOM 1571 H1 HOH A 524 15.207 6.856 1.327 1.00 0.00
ATOM 1572 H2 HOH A 524 16.461 7.661 1.061 1.00 0.00
ATOM 1573 O HOH A 525 19.538 17.244 26.646 1.00 0.00
ATOM 1574 H1 HOH A 525 20.296 16.877 26.191 1.00 0.00
ATOM 1575 H2 HOH A 525 19.542 16.816 27.502 1.00 0.00
ATOM 1576 O HOH A 526 25.944 5.440 14.768 1.00 0.00
ATOM 1577 H1 HOH A 526 26.163 5.843 13.928 1.00 0.00
ATOM 1578 H2 HOH A 526 25.767 4.524 14.556 1.00 0.00
ATOM 1579 O HOH A 527 25.455 6.974 5.499 1.00 0.00
ATOM 1580 H1 HOH A 527 24.890 6.211 5.378 1.00 0.00
ATOM 1581 H2 HOH A 527 25.768 7.183 4.618 1.00 0.00
ATOM 1582 O HOH A 528 0.467 22.895 13.258 1.00 0.00
ATOM 1583 H1 HOH A 528 0.217 21.987 13.088 1.00 0.00
ATOM 1584 H2 HOH A 528 1.364 22.840 13.587 1.00 0.00
ATOM 1585 O HOH A 529 14.802 11.263 20.495 1.00 0.00
ATOM 1586 H1 HOH A 529 14.125 11.736 20.011 1.00 0.00
ATOM 1587 H2 HOH A 529 15.382 11.949 20.828 1.00 0.00
ATOM 1588 O HOH A 530 18.470 23.808 9.188 1.00 0.00
ATOM 1589 H1 HOH A 530 18.842 24.620 8.846 1.00 0.00
ATOM 1590 H2 HOH A 530 18.919 23.115 8.704 1.00 0.00
ATOM 1591 O HOH A 531 16.712 7.010 3.886 1.00 0.00
ATOM 1592 H1 HOH A 531 17.201 7.519 3.239 1.00 0.00
ATOM 1593 H2 HOH A 531 16.789 6.104 3.586 1.00 0.00
ATOM 1594 O HOH A 532 5.620 3.920 17.962 1.00 0.00
ATOM 1595 H1 HOH A 532 6.134 3.419 18.594 1.00 0.00
ATOM 1596 H2 HOH A 532 5.114 3.260 17.487 1.00 0.00
ATOM 1597 O HOH A 533 25.301 5.621 19.739 1.00 0.00
ATOM 1598 H1 HOH A 533 26.176 5.286 19.543 1.00 0.00
ATOM 1599 H2 HOH A 533 24.926 5.828 18.883 1.00 0.00
ATOM 1600 O HOH A 534 10.512 7.139 20.914 1.00 0.00
ATOM 1601 H1 HOH A 534 11.352 6.797 20.606 1.00 0.00
ATOM 1602 H2 HOH A 534 10.633 7.259 21.856 1.00 0.00
ATOM 1603 O HOH A 535 5.435 8.929 13.346 1.00 0.00
ATOM 1604 H1 HOH A 535 4.549 8.848 13.698 1.00 0.00
ATOM 1605 H2 HOH A 535 5.411 9.727 12.817 1.00 0.00
ATOM 1606 O HOH A 536 29.537 0.704 3.376 1.00 0.00
ATOM 1607 H1 HOH A 536 30.200 0.767 2.689 1.00 0.00
ATOM 1608 H2 HOH A 536 29.147 -0.162 3.254 1.00 0.00
ATOM 1609 O HOH A 537 19.125 11.325 13.836 1.00 0.00
ATOM 1610 H1 HOH A 537 18.735 11.403 12.965 1.00 0.00
ATOM 1611 H2 HOH A 537 18.767 12.064 14.327 1.00 0.00
ATOM 1612 O HOH A 538 23.455 16.618 17.920 1.00 0.00
ATOM 1613 H1 HOH A 538 23.014 17.250 17.352 1.00 0.00
ATOM 1614 H2 HOH A 538 22.847 16.484 18.647 1.00 0.00
ATOM 1615 O HOH A 539 1.247 25.386 11.089 1.00 0.00
ATOM 1616 H1 HOH A 539 1.888 24.803 10.682 1.00 0.00
ATOM 1617 H2 HOH A 539 0.445 24.866 11.137 1.00 0.00
ATOM 1618 O HOH A 540 0.563 3.441 2.106 1.00 0.00
ATOM 1619 H1 HOH A 540 0.908 3.946 1.370 1.00 0.00
ATOM 1620 H2 HOH A 540 -0.376 3.374 1.932 1.00 0.00
ATOM 1621 O HOH A 541 25.457 23.005 6.347 1.00 0.00
ATOM 1622 H1 HOH A 541 26.168 22.596 6.841 1.00 0.00
ATOM 1623 H2 HOH A 541 25.830 23.169 5.481 1.00 0.00
ATOM 1624 O HOH A 542 19.833 12.166 4.840 1.00 0.00
ATOM 1625 H1 HOH A 542 20.292 12.326 5.664 1.00 0.00
ATOM 1626 H2 HOH A 542 19.559 13.034 4.545 1.00 0.00
ATOM 1627 O HOH A 543 18.021 7.011 27.219 1.00 0.00
ATOM 1628 H1 HOH A 543 17.330 6.565 27.708 1.00 0.00
ATOM 1629 H2 HOH A 543 18.104 6.509 26.408 1.00 0.00
ATOM 1630 O HOH A 544 25.565 11.136 15.475 1.00 0.00
ATOM 1631 H1 HOH A 544 25.123 10.601 16.134 1.00 0.00
ATOM 1632 H2 HOH A 544 24.863 11.646 15.070 1.00 0.00
ATOM 1633 O HOH A 545 1.700 14.567 5.654 1.00 0.00
ATOM 1634 H1 HOH A 545 1.078 14.517 4.927 1.00 0.00
ATOM 1635 H2 HOH A 545 1.766 13.668 5.975 1.00 0.00
ATOM 1636 O HOH A 546 26.747 3.618 17.862 1.00 0.00
ATOM 1637 H1 HOH A 546 26.470 4.087 17.075 1.00 0.00
ATOM 1638 H2 HOH A 546 26.051 2.981 18.020 1.00 0.00
ATOM 1639 O HOH A 547 21.630 19.491 1.203 1.00 0.00
ATOM 1640 H1 HOH A 547 22.408 19.087 1.586 1.00 0.00
ATOM 1641 H2 HOH A 547 21.390 20.183 1.819 1.00 0.00
ATOM 1642 O HOH A 548 19.900 7.787 29.234 1.00 0.00
ATOM 1643 H1 HOH A 548 19.460 7.522 28.426 1.00 0.00
ATOM 1644 H2 HOH A 548 19.278 7.573 29.928 1.00 0.00
ATOM 1645 O HOH A 549 29.222 23.770 5.838 1.00 0.00
ATOM 1646 H1 HOH A 549 29.370 24.323 5.071 1.00 0.00
ATOM 1647 H2 HOH A 549 29.435 22.885 5.541 1.00 0.00
ATOM 1648 O HOH A 550 21.271 0.760 8.583 1.00 0.00
ATOM 1649 H1 HOH A 550 21.404 1.104 9.466 1.00 0.00
ATOM 1650 H2 HOH A 550 20.596 0.089 8.687 1.00 0.00
ATOM 1651 O HOH A 551 24.188 4.434 29.275 1.00 0.00
ATOM 1652 H1 HOH A 551 23.924 5.026 28.571 1.00 0.00
ATOM 1653 H2 HOH A 551 23.439 4.422 29.872 1.00 0.00
ATOM 1654 O HOH A 552 27.025 0.619 23.356 1.00 0.00
ATOM 1655 H1 HOH A 552 26.116 0.377 23.177 1.00 0.00
ATOM 1656 H2 HOH A 552 27.463 -0.212 23.540 1.00 0.00
ATOM 1657 O HOH A 553 27.059 20.355 13.533 1.00 0.00
ATOM 1658 H1 HOH A 553 26.210 20.070 13.196 1.00 0.00
ATOM 1659 H2 HOH A 553 27.437 19.569 13.927 1.00 0.00
ATOM 1660 O HOH A 554 23.367 5.049 11.815 1.00 0.00
ATOM 1661 H1 HOH A 554 23.769 5.885 11.577 1.00 0.00
ATOM 1662 H2 HOH A 554 24.108 4.469 11.993 1.00 0.00
ATOM 1663 O HOH A 555 24.980 1.033 20.113 1.00 0.00
ATOM 1664 H1 HOH A 555 24.677 1.401 19.283 1.00 0.00
ATOM 1665 H2 HOH A 555 24.480 1.502 20.781 1.00 0.00
ATOM 1666 O HOH A 556 22.536 23.917 16.269 1.00 0.00
ATOM 1667 H1 HOH A 556 23.324 23.830 16.805 1.00 0.00
ATOM 1668 H2 HOH A 556 22.863 24.071 15.383 1.00 0.00
ATOM 1669 O HOH A 557 26.326 7.497 23.942 1.00 0.00
ATOM 1670 H1 HOH A 557 26.306 6.757 24.548 1.00 0.00
ATOM 1671 H2 HOH A 557 27.109 7.989 24.190 1.00 0.00
ATOM 1672 O HOH A 558 0.178 11.837 11.606 1.00 0.00
ATOM 1673 H1 HOH A 558 0.445 11.609 12.496 1.00 0.00
ATOM 1674 H2 HOH A 558 0.904 12.357 11.263 1.00 0.00
ATOM 1675 O HOH A 559 25.741 19.150 8.180 1.00 0.00
ATOM 1676 H1 HOH A 559 24.854 19.132 8.539 1.00 0.00
ATOM 1677 H2 HOH A 559 26.191 18.428 8.617 1.00 0.00
ATOM 1678 O HOH A 560 16.658 9.573 7.100 1.00 0.00
ATOM 1679 H1 HOH A 560 16.290 9.106 6.349 1.00 0.00
ATOM 1680 H2 HOH A 560 17.562 9.265 7.155 1.00 0.00
ATOM 1681 O HOH A 561 18.347 25.751 6.043 1.00 0.00
ATOM 1682 H1 HOH A 561 18.870 25.004 5.751 1.00 0.00
ATOM 1683 H2 HOH A 561 17.601 25.770 5.444 1.00 0.00
ATOM 1684 O HOH A 562 4.797 25.817 5.248 1.00 0.00
ATOM 1685 H1 HOH A 562 4.357 26.641 5.460 1.00 0.00
ATOM 1686 H2 HOH A 562 4.084 25.199 5.088 1.00 0.00
ATOM 1687 O HOH A 563 23.246 23.170 10.492 1.00 0.00
ATOM 1688 H1 HOH A 563 22.975 23.729 9.763 1.00 0.00
ATOM 1689 H2 HOH A 563 22.555 22.511 10.557 1.00 0.00
ATOM 1690 O HOH A 564 25.742 26.518 16.000 1.00 0.00
ATOM 1691 H1 HOH A 564 25.544 25.623 15.726 1.00 0.00
ATOM 1692 H2 HOH A 564 24.890 26.897 16.216 1.00 0.00
ATOM 1693 O HOH A 565 0.035 6.339 7.289 1.00 0.00
ATOM 1694 H1 HOH A 565 -0.543 5.898 6.665 1.00 0.00
ATOM 1695 H2 HOH A 565 0.713 6.741 6.745 1.00 0.00
ATOM 1696 O HOH A 566 5.415 1.643 14.101 1.00 0.00
ATOM 1697 H1 HOH A 566 6.357 1.550 13.954 1.00 0.00
ATOM 1698 H2 HOH A 566 5.124 2.249 13.420 1.00 0.00
ATOM 1699 O HOH A 567 20.983 11.355 28.104 1.00 0.00
ATOM 1700 H1 HOH A 567 21.489 10.743 28.638 1.00 0.00
ATOM 1701 H2 HOH A 567 21.476 11.424 27.286 1.00 0.00
ATOM 1702 O HOH A 568 12.045 3.793 0.309 1.00 0.00
ATOM 1703 H1 HOH A 568 11.453 4.516 0.102 1.00 0.00
ATOM 1704 H2 HOH A 568 12.720 3.834 -0.369 1.00 0.00
ATOM 1705 O HOH A 569 24.464 2.091 17.566 1.00 0.00
ATOM 1706 H1 HOH A 569 24.702 2.188 16.644 1.00 0.00
ATOM 1707 H2 HOH A 569 23.924 1.301 17.593 1.00 0.00
ATOM 1708 O HOH A 570 8.554 4.403 19.428 1.00 0.00
ATOM 1709 H1 HOH A 570 9.161 4.100 20.104 1.00 0.00
ATOM 1710 H2 HOH A 570 7.819 3.791 19.475 1.00 0.00
ATOM 1711 O HOH A 571 27.678 7.234 28.493 1.00 0.00
ATOM 1712 H1 HOH A 571 28.197 8.008 28.273 1.00 0.00
ATOM 1713 H2 HOH A 571 27.518 6.804 27.653 1.00 0.00
ATOM 1714 O HOH A 572 21.238 1.734 11.050 1.00 0.00
ATOM 1715 H1 HOH A 572 21.061 1.752 11.990 1.00 0.00
ATOM 1716 H2 HOH A 572 21.102 2.637 10.763 1.00 0.00
ATOM 1717 O HOH A 573 22.121 6.228 16.461 1.00 0.00
ATOM 1718 H1 HOH A 573 21.580 6.822 16.981 1.00 0.00
ATOM 1719 H2 HOH A 573 21.685 6.188 15.610 1.00 0.00
ATOM 1720 O HOH A 574 17.050 9.781 30.095 1.00 0.00
ATOM 1721 H1 HOH A 574 16.937 10.718 30.250 1.00 0.00
ATOM 1722 H2 HOH A 574 17.364 9.723 29.192 1.00 0.00
ATOM 1723 O HOH A 575 27.999 1.548 9.296 1.00 0.00
ATOM 1724 H1 HOH A 575 27.673 0.778 9.761 1.00 0.00
ATOM 1725 H2 HOH A 575 27.590 1.498 8.432 1.00 0.00
ATOM 1726 O HOH A 576 4.189 19.265 15.562 1.00 0.00
ATOM 1727 H1 HOH A 576 3.279 19.463 15.341 1.00 0.00
ATOM 1728 H2 HOH A 576 4.241 19.397 16.508 1.00 0.00
ATOM 1729 O HOH A 577 21.576 16.092 19.461 1.00 0.00
ATOM 1730 H1 HOH A 577 21.263 16.559 20.235 1.00 0.00
ATOM 1731 H2 HOH A 577 22.032 15.326 19.810 1.00 0.00
ATOM 1732 O HOH A 578 24.593 12.808 18.059 1.00 0.00
ATOM 1733 H1 HOH A 578 25.335 12.296 17.736 1.00 0.00
ATOM 1734 H2 HOH A 578 24.993 13.523 18.555 1.00 0.00
ATOM 1735 O HOH A 579 2.700 4.094 21.871 1.00 0.00
ATOM 1736 H1 HOH A 579 2.310 3.591 21.156 1.00 0.00
ATOM 1737 H2 HOH A 579 3.004 4.902 21.456 1.00 0.00
ATOM 1738 O HOH A 580 29.871 22.489 23.719 1.00 0.00
ATOM 1739 H1 HOH A 580 30.524 22.015 23.205 1.00 0.00
ATOM 1740 H2 HOH A 580 29.127 22.593 23.125 1.00 0.00
ATOM 1741 O HOH A 581 22.976 29.775 6.680 1.00 0.00
ATOM 1742 H1 HOH A 581 22.322 30.112 7.292 1.00 0.00
ATOM 1743 H2 HOH A 581 23.648 29.383 7.239 1.00 0.00
ATOM 1744 O HOH A 582 30.036 9.360 7.347 1.00 0.00
ATOM 1745 H1 HOH A 582 29.100 9.258 7.519 1.00 0.00
ATOM 1746 H2 HOH A 582 30.176 8.915 6.512 1.00 0.00
ATOM 1747 O HOH A 583 12.144 7.460 12.222 1.00 0.00
ATOM 1748 H1 HOH A 583 13.084 7.435 12.043 1.00 0.00
ATOM 1749 H2 HOH A 583 11.971 6.654 12.708 1.00 0.00
ATOM 1750 O HOH A 584 22.261 12.366 11.483 1.00 0.00
ATOM 1751 H1 HOH A 584 21.756 13.158 11.299 1.00 0.00
ATOM 1752 H2 HOH A 584 22.212 11.857 10.674 1.00 0.00
ATOM 1753 O HOH A 585 27.998 8.939 18.713 1.00 0.00
ATOM 1754 H1 HOH A 585 28.889 8.791 19.032 1.00 0.00
ATOM 1755 H2 HOH A 585 27.446 8.412 19.291 1.00 0.00
ATOM 1756 O HOH A 586 25.939 21.103 28.936 1.00 0.00
ATOM 1757 H1 HOH A 586 25.434 21.022 28.128 1.00 0.00
ATOM 1758 H2 HOH A 586 26.441 21.911 28.826 1.00 0.00
ATOM 1759 O HOH A 587 2.641 8.931 8.634 1.00 0.00
ATOM 1760 H1 HOH A 587 3.064 9.133 9.469 1.00 0.00
ATOM 1761 H2 HOH A 587 1.775 9.332 8.701 1.00 0.00
ATOM 1762 O HOH A 588 1.971 8.256 18.427 1.00 0.00
ATOM 1763 H1 HOH A 588 2.822 8.660 18.595 1.00 0.00
ATOM 1764 H2 HOH A 588 1.413 8.566 19.140 1.00 0.00
ATOM 1765 O HOH A 589 27.508 5.962 12.676 1.00 0.00
ATOM 1766 H1 HOH A 589 27.639 5.137 12.208 1.00 0.00
ATOM 1767 H2 HOH A 589 27.437 6.621 11.985 1.00 0.00
ATOM 1768 O HOH A 590 6.070 3.509 3.335 1.00 0.00
ATOM 1769 H1 HOH A 590 5.717 4.373 3.549 1.00 0.00
ATOM 1770 H2 HOH A 590 5.380 3.090 2.820 1.00 0.00
ATOM 1771 O HOH A 591 20.167 3.253 7.174 1.00 0.00
ATOM 1772 H1 HOH A 591 20.793 2.687 7.627 1.00 0.00
ATOM 1773 H2 HOH A 591 19.433 3.334 7.782 1.00 0.00
ATOM 1774 O HOH A 592 16.852 29.666 10.620 1.00 0.00
ATOM 1775 H1 HOH A 592 16.325 29.080 11.163 1.00 0.00
ATOM 1776 H2 HOH A 592 16.283 29.889 9.884 1.00 0.00
ATOM 1777 O HOH A 593 5.891 10.285 5.364 1.00 0.00
ATOM 1778 H1 HOH A 593 5.640 10.841 6.102 1.00 0.00
ATOM 1779 H2 HOH A 593 5.877 10.870 4.607 1.00 0.00
ATOM 1780 O HOH A 594 22.055 27.852 21.378 1.00 0.00
ATOM 1781 H1 HOH A 594 22.296 27.317 20.622 1.00 0.00
ATOM 1782 H2 HOH A 594 22.412 28.719 21.182 1.00 0.00
ATOM 1783 O HOH A 595 26.009 28.455 20.577 1.00 0.00
ATOM 1784 H1 HOH A 595 25.392 27.873 20.132 1.00 0.00
ATOM 1785 H2 HOH A 595 25.683 29.336 20.392 1.00 0.00
ATOM 1786 O HOH A 596 15.956 15.949 0.675 1.00 0.00
ATOM 1787 H1 HOH A 596 15.074 15.611 0.828 1.00 0.00
ATOM 1788 H2 HOH A 596 16.395 15.257 0.180 1.00 0.00
ATOM 1789 O HOH A 597 22.169 7.772 8.635 1.00 0.00
ATOM 1790 H1 HOH A 597 23.083 7.488 8.603 1.00 0.00
ATOM 1791 H2 HOH A 597 22.132 8.528 8.049 1.00 0.00
ATOM 1792 O HOH A 598 24.391 10.902 7.238 1.00 0.00
ATOM 1793 H1 HOH A 598 24.699 11.349 8.026 1.00 0.00
ATOM 1794 H2 HOH A 598 25.103 11.010 6.607 1.00 0.00
ATOM 1795 O HOH A 599 20.471 27.602 16.502 1.00 0.00
ATOM 1796 H1 HOH A 599 20.019 28.412 16.740 1.00 0.00
ATOM 1797 H2 HOH A 599 19.917 26.905 16.852 1.00 0.00
ATOM 1798 O HOH A 600 17.184 24.490 11.594 1.00 0.00
ATOM 1799 H1 HOH A 600 17.138 24.096 10.723 1.00 0.00
ATOM 1800 H2 HOH A 600 17.881 25.143 11.526 1.00 0.00
ATOM 1801 O HOH A 601 27.115 7.927 10.759 1.00 0.00
ATOM 1802 H1 HOH A 601 26.674 8.664 11.182 1.00 0.00
ATOM 1803 H2 HOH A 601 27.290 8.232 9.868 1.00 0.00
ATOM 1804 O HOH A 602 24.435 8.237 0.166 1.00 0.00
ATOM 1805 H1 HOH A 602 25.004 8.837 -0.316 1.00 0.00
ATOM 1806 H2 HOH A 602 24.954 7.973 0.926 1.00 0.00
ATOM 1807 O HOH A 603 27.669 17.838 20.434 1.00 0.00
ATOM 1808 H1 HOH A 603 27.014 17.925 21.127 1.00 0.00
ATOM 1809 H2 HOH A 603 27.797 18.730 20.111 1.00 0.00
ATOM 1810 O HOH A 604 20.450 5.729 5.951 1.00 0.00
ATOM 1811 H1 HOH A 604 20.694 4.943 6.439 1.00 0.00
ATOM 1812 H2 HOH A 604 21.285 6.104 5.668 1.00 0.00
ATOM 1813 O HOH A 605 4.103 17.238 20.904 1.00 0.00
ATOM 1814 H1 HOH A 605 3.562 17.634 20.221 1.00 0.00
ATOM 1815 H2 HOH A 605 4.789 17.885 21.072 1.00 0.00
ATOM 1816 O HOH A 606 23.045 25.703 7.748 1.00 0.00
ATOM 1817 H1 HOH A 606 22.221 26.119 7.495 1.00 0.00
ATOM 1818 H2 HOH A 606 23.063 24.884 7.253 1.00 0.00
ATOM 1819 O HOH A 607 15.075 3.114 11.973 1.00 0.00
ATOM 1820 H1 HOH A 607 15.935 2.706 11.870 1.00 0.00
ATOM 1821 H2 HOH A 607 14.581 2.500 12.517 1.00 0.00
ATOM 1822 O HOH A 608 1.259 6.815 14.163 1.00 0.00
ATOM 1823 H1 HOH A 608 0.371 6.742 14.510 1.00 0.00
ATOM 1824 H2 HOH A 608 1.552 7.685 14.433 1.00 0.00
ATOM 1825 O HOH A 609 1.208 18.336 8.159 1.00 0.00
ATOM 1826 H1 HOH A 609 1.791 18.464 8.908 1.00 0.00
ATOM 1827 H2 HOH A 609 0.418 17.946 8.533 1.00 0.00
ATOM 1828 O HOH A 610 10.855 18.047 20.564 1.00 0.00
ATOM 1829 H1 HOH A 610 11.521 17.881 19.897 1.00 0.00
ATOM 1830 H2 HOH A 610 10.697 17.192 20.964 1.00 0.00
ATOM 1831 O HOH A 611 25.333 13.507 11.581 1.00 0.00
ATOM 1832 H1 HOH A 611 25.037 14.235 12.127 1.00 0.00
ATOM 1833 H2 HOH A 611 26.123 13.187 12.017 1.00 0.00
ATOM 1834 O HOH A 612 27.116 27.860 14.300 1.00 0.00
ATOM 1835 H1 HOH A 612 26.634 27.353 14.953 1.00 0.00
ATOM 1836 H2 HOH A 612 28.014 27.885 14.630 1.00 0.00
ATOM 1837 O HOH A 613 24.792 2.119 5.899 1.00 0.00
ATOM 1838 H1 HOH A 613 24.188 1.376 5.912 1.00 0.00
ATOM 1839 H2 HOH A 613 25.662 1.720 5.904 1.00 0.00
ATOM 1840 O HOH A 614 19.422 15.172 16.093 1.00 0.00
ATOM 1841 H1 HOH A 614 20.237 14.677 16.006 1.00 0.00
ATOM 1842 H2 HOH A 614 19.704 16.058 16.321 1.00 0.00
ATOM 1843 O HOH A 615 27.770 13.603 3.847 1.00 0.00
ATOM 1844 H1 HOH A 615 27.743 13.846 4.772 1.00 0.00
ATOM 1845 H2 HOH A 615 27.905 14.431 3.385 1.00 0.00
ATOM 1846 O HOH A 616 5.173 14.523 16.378 1.00 0.00
ATOM 1847 H1 HOH A 616 5.845 14.441 17.054 1.00 0.00
ATOM 1848 H2 HOH A 616 4.424 14.912 16.829 1.00 0.00
ATOM 1849 O HOH A 617 22.851 14.388 29.286 1.00 0.00
ATOM 1850 H1 HOH A 617 23.077 15.298 29.481 1.00 0.00
ATOM 1851 H2 HOH A 617 22.344 14.436 28.476 1.00 0.00
ATOM 1852 O HOH A 618 24.509 3.790 8.337 1.00 0.00
ATOM 1853 H1 HOH A 618 24.670 3.130 7.663 1.00 0.00
ATOM 1854 H2 HOH A 618 25.373 3.967 8.711 1.00 0.00
ATOM 1855 O HOH A 619 27.896 15.964 1.814 1.00 0.00
ATOM 1856 H1 HOH A 619 27.067 15.499 1.695 1.00 0.00
ATOM 1857 H2 HOH A 619 28.274 16.008 0.936 1.00 0.00
ATOM 1858 O HOH A 620 21.425 5.963 13.726 1.00 0.00
ATOM 1859 H1 HOH A 620 20.749 6.458 13.263 1.00 0.00
ATOM 1860 H2 HOH A 620 22.043 5.704 13.042 1.00 0.00
ATOM 1861 O HOH A 621 4.410 10.874 1.048 1.00 0.00
ATOM 1862 H1 HOH A 621 3.704 11.447 1.347 1.00 0.00
ATOM 1863 H2 HOH A 621 5.128 11.038 1.660 1.00 0.00
ATOM 1864 O HOH A 622 17.953 17.179 11.296 1.00 0.00
ATOM 1865 H1 HOH A 622 17.910 16.243 11.099 1.00 0.00
ATOM 1866 H2 HOH A 622 18.822 17.302 11.680 1.00 0.00
ATOM 1867 O HOH A 623 25.485 11.968 9.406 1.00 0.00
ATOM 1868 H1 HOH A 623 25.124 12.516 10.103 1.00 0.00
ATOM 1869 H2 HOH A 623 26.284 11.598 9.781 1.00 0.00
ATOM 1870 O HOH A 624 27.242 4.974 8.061 1.00 0.00
ATOM 1871 H1 HOH A 624 27.395 5.895 8.274 1.00 0.00
ATOM 1872 H2 HOH A 624 27.565 4.879 7.165 1.00 0.00
ATOM 1873 O HOH A 625 24.143 8.975 24.376 1.00 0.00
ATOM 1874 H1 HOH A 625 23.467 8.434 23.969 1.00 0.00
ATOM 1875 H2 HOH A 625 24.925 8.423 24.376 1.00 0.00
ATOM 1876 O HOH A 626 16.790 18.425 1.681 1.00 0.00
ATOM 1877 H1 HOH A 626 16.726 17.534 1.337 1.00 0.00
ATOM 1878 H2 HOH A 626 17.417 18.860 1.104 1.00 0.00
ATOM 1879 O HOH A 627 22.853 13.576 19.960 1.00 0.00
ATOM 1880 H1 HOH A 627 23.565 13.275 19.395 1.00 0.00
ATOM 1881 H2 HOH A 627 22.111 13.017 19.729 1.00 0.00
ATOM 1882 O HOH A 628 23.263 0.473 14.225 1.00 0.00
ATOM 1883 H1 HOH A 628 23.708 -0.234 13.758 1.00 0.00
ATOM 1884 H2 HOH A 628 23.953 1.109 14.412 1.00 0.00
ATOM 1885 O HOH A 629 8.518 18.929 4.694 1.00 0.00
ATOM 1886 H1 HOH A 629 8.449 17.999 4.910 1.00 0.00
ATOM 1887 H2 HOH A 629 7.878 19.061 3.995 1.00 0.00
ATOM 1888 O HOH A 630 0.919 12.202 3.513 1.00 0.00
ATOM 1889 H1 HOH A 630 0.771 12.864 2.838 1.00 0.00
ATOM 1890 H2 HOH A 630 0.249 11.538 3.349 1.00 0.00
ATOM 1891 O HOH A 631 16.266 5.667 11.805 1.00 0.00
ATOM 1892 H1 HOH A 631 17.160 5.357 11.945 1.00 0.00
ATOM 1893 H2 HOH A 631 15.731 4.874 11.826 1.00 0.00
ATOM 1894 O HOH A 632 25.265 2.526 15.150 1.00 0.00
ATOM 1895 H1 HOH A 632 26.164 2.202 15.214 1.00 0.00
ATOM 1896 H2 HOH A 632 25.117 2.639 14.211 1.00 0.00
ATOM 1897 O HOH A 633 26.041 9.774 12.421 1.00 0.00
ATOM 1898 H1 HOH A 633 26.357 9.106 13.030 1.00 0.00
ATOM 1899 H2 HOH A 633 25.104 9.842 12.605 1.00 0.00
ATOM 1900 O HOH A 634 23.025 8.438 3.505 1.00 0.00
ATOM 1901 H1 HOH A 634 23.219 9.374 3.450 1.00 0.00
ATOM 1902 H2 HOH A 634 23.442 8.154 4.319 1.00 0.00
ATOM 1903 O HOH A 635 18.401 1.771 4.507 1.00 0.00
ATOM 1904 H1 HOH A 635 18.176 1.036 5.077 1.00 0.00
ATOM 1905 H2 HOH A 635 19.357 1.811 4.534 1.00 0.00
ATOM 1906 O HOH A 636 27.993 9.217 25.419 1.00 0.00
ATOM 1907 H1 HOH A 636 28.584 9.268 26.170 1.00 0.00
ATOM 1908 H2 HOH A 636 27.480 10.024 25.462 1.00 0.00
ATOM 1909 O HOH A 637 29.412 20.469 12.483 1.00 0.00
ATOM 1910 H1 HOH A 637 28.520 20.477 12.830 1.00 0.00
ATOM 1911 H2 HOH A 637 29.300 20.455 11.533 1.00 0.00
ATOM 1912 O HOH A 638 19.914 8.371 10.066 1.00 0.00
ATOM 1913 H1 HOH A 638 19.914 9.255 9.699 1.00 0.00
ATOM 1914 H2 HOH A 638 20.618 7.919 9.603 1.00 0.00
ATOM 1915 O HOH A 639 22.696 11.374 26.152 1.00 0.00
ATOM 1916 H1 HOH A 639 22.768 10.560 25.653 1.00 0.00
ATOM 1917 H2 HOH A 639 23.588 11.552 26.451 1.00 0.00
ATOM 1918 O HOH A 640 22.347 17.827 13.728 1.00 0.00
ATOM 1919 H1 HOH A 640 22.483 18.561 14.326 1.00 0.00
ATOM 1920 H2 HOH A 640 21.500 18.004 13.318 1.00 0.00
ATOM 1921 O HOH A 641 18.558 18.930 24.682 1.00 0.00
ATOM 1922 H1 HOH A 641 18.798 18.304 25.366 1.00 0.00
ATOM 1923 H2 HOH A 641 19.357 19.432 24.525 1.00 0.00
ATOM 1924 O HOH A 642 0.983 11.788 6.466 1.00 0.00
ATOM 1925 H1 HOH A 642 0.810 11.573 5.549 1.00 0.00
ATOM 1926 H2 HOH A 642 0.842 10.966 6.936 1.00 0.00
ATOM 1927 O HOH A 643 18.549 6.239 8.946 1.00 0.00
ATOM 1928 H1 HOH A 643 18.691 6.309 8.002 1.00 0.00
ATOM 1929 H2 HOH A 643 18.863 7.071 9.299 1.00 0.00
ATOM 1930 O HOH A 644 17.587 2.121 11.699 1.00 0.00
ATOM 1931 H1 HOH A 644 17.540 1.929 12.636 1.00 0.00
ATOM 1932 H2 HOH A 644 17.446 1.276 11.274 1.00 0.00
ATOM 1933 O HOH A 645 23.092 6.049 2.286 1.00 0.00
ATOM 1934 H1 HOH A 645 23.122 6.967 2.555 1.00 0.00
ATOM 1935 H2 HOH A 645 22.581 6.052 1.477 1.00 0.00
ATOM 1936 O HOH A 646 19.434 29.022 0.869 1.00 0.00
ATOM 1937 H1 HOH A 646 20.391 29.014 0.863 1.00 0.00
ATOM 1938 H2 HOH A 646 19.194 28.502 1.636 1.00 0.00
ATOM 1939 O HOH A 647 23.097 4.585 26.617 1.00 0.00
ATOM 1940 H1 HOH A 647 23.797 4.157 26.125 1.00 0.00
ATOM 1941 H2 HOH A 647 22.460 4.845 25.952 1.00 0.00
ATOM 1942 O HOH A 648 29.407 21.307 16.803 1.00 0.00
ATOM 1943 H1 HOH A 648 29.123 22.119 16.383 1.00 0.00
ATOM 1944 H2 HOH A 648 30.296 21.492 17.105 1.00 0.00
ATOM 1945 O HOH A 649 30.004 3.316 8.735 1.00 0.00
ATOM 1946 H1 HOH A 649 29.292 2.691 8.872 1.00 0.00
ATOM 1947 H2 HOH A 649 29.628 4.164 8.969 1.00 0.00
ATOM 1948 O HOH A 650 7.927 0.933 7.061 1.00 0.00
ATOM 1949 H1 HOH A 650 8.390 1.408 7.751 1.00 0.00
ATOM 1950 H2 HOH A 650 7.616 1.616 6.467 1.00 0.00
ATOM 1951 O HOH A 651 26.067 6.206 2.873 1.00 0.00
ATOM 1952 H1 HOH A 651 26.780 6.480 2.296 1.00 0.00
ATOM 1953 H2 HOH A 651 25.480 5.705 2.307 1.00 0.00
ATOM 1954 O HOH A 652 25.416 20.819 1.532 1.00 0.00
ATOM 1955 H1 HOH A 652 25.504 21.004 0.597 1.00 0.00
ATOM 1956 H2 HOH A 652 26.228 20.369 1.765 1.00 0.00
ATOM 1957 O HOH A 653 28.370 5.471 19.301 1.00 0.00
ATOM 1958 H1 HOH A 653 28.808 5.997 18.632 1.00 0.00
ATOM 1959 H2 HOH A 653 28.064 4.694 18.833 1.00 0.00
ATOM 1960 O HOH A 654 13.710 0.812 28.794 1.00 0.00
ATOM 1961 H1 HOH A 654 12.813 0.679 29.099 1.00 0.00
ATOM 1962 H2 HOH A 654 14.249 0.696 29.577 1.00 0.00
ATOM 1963 O HOH A 655 20.946 4.388 17.755 1.00 0.00
ATOM 1964 H1 HOH A 655 20.586 3.910 17.008 1.00 0.00
ATOM 1965 H2 HOH A 655 21.528 5.040 17.364 1.00 0.00
ATOM 1966 O HOH A 656 19.556 13.459 29.320 1.00 0.00
ATOM 1967 H1 HOH A 656 19.625 12.937 30.120 1.00 0.00
ATOM 1968 H2 HOH A 656 19.943 12.908 28.640 1.00 0.00
ATOM 1969 O HOH A 657 29.409 9.781 1.216 1.00 0.00
ATOM 1970 H1 HOH A 657 29.787 9.621 0.352 1.00 0.00
ATOM 1971 H2 HOH A 657 28.892 8.996 1.401 1.00 0.00
ATOM 1972 O HOH A 658 23.818 16.793 29.714 1.00 0.00
ATOM 1973 H1 HOH A 658 23.781 17.386 30.464 1.00 0.00
ATOM 1974 H2 HOH A 658 24.659 16.983 29.298 1.00 0.00
ATOM 1975 O HOH A 659 2.607 16.389 27.605 1.00 0.00
ATOM 1976 H1 HOH A 659 2.373 16.046 26.743 1.00 0.00
ATOM 1977 H2 HOH A 659 3.539 16.189 27.698 1.00 0.00
ATOM 1978 O HOH A 660 21.424 13.211 24.254 1.00 0.00
ATOM 1979 H1 HOH A 660 21.625 12.345 24.610 1.00 0.00
ATOM 1980 H2 HOH A 660 21.283 13.060 23.320 1.00 0.00
ATOM 1981 O HOH A 661 24.388 16.455 26.520 1.00 0.00
ATOM 1982 H1 HOH A 661 24.503 17.341 26.178 1.00 0.00
ATOM 1983 H2 HOH A 661 24.042 16.582 27.404 1.00 0.00
ATOM 1984 O HOH A 662 29.180 10.382 22.485 1.00 0.00
ATOM 1985 H1 HOH A 662 28.288 10.592 22.208 1.00 0.00
ATOM 1986 H2 HOH A 662 29.098 10.166 23.414 1.00 0.00
ATOM 1987 O HOH A 663 27.520 11.653 18.827 1.00 0.00
ATOM 1988 H1 HOH A 663 27.589 10.700 18.767 1.00 0.00
ATOM 1989 H2 HOH A 663 27.609 11.842 19.761 1.00 0.00
ATOM 1990 O HOH A 664 28.123 13.080 23.984 1.00 0.00
ATOM 1991 H1 HOH A 664 28.766 12.680 24.571 1.00 0.00
ATOM 1992 H2 HOH A 664 27.457 13.441 24.569 1.00 0.00
ATOM 1993 O HOH A 665 0.980 13.927 26.796 1.00 0.00
ATOM 1994 H1 HOH A 665 1.282 14.014 27.700 1.00 0.00
ATOM 1995 H2 HOH A 665 1.748 13.619 26.315 1.00 0.00
ATOM 1996 O HOH A 666 24.117 1.739 28.115 1.00 0.00
ATOM 1997 H1 HOH A 666 24.785 1.434 27.501 1.00 0.00
ATOM 1998 H2 HOH A 666 24.410 2.613 28.373 1.00 0.00
ATOM 1999 O HOH A 667 21.768 13.365 2.384 1.00 0.00
ATOM 2000 H1 HOH A 667 21.778 13.711 1.492 1.00 0.00
ATOM 2001 H2 HOH A 667 20.960 12.854 2.434 1.00 0.00
ATOM 2002 O HOH A 668 0.687 4.485 26.580 1.00 0.00
ATOM 2003 H1 HOH A 668 0.826 4.339 25.645 1.00 0.00
ATOM 2004 H2 HOH A 668 0.881 5.413 26.710 1.00 0.00
ATOM 2005 O HOH A 669 28.035 25.774 0.201 1.00 0.00
ATOM 2006 H1 HOH A 669 27.656 26.388 -0.429 1.00 0.00
ATOM 2007 H2 HOH A 669 28.795 26.235 0.556 1.00 0.00
ATOM 2008 O HOH A 670 2.921 10.260 22.920 1.00 0.00
ATOM 2009 H1 HOH A 670 2.330 10.828 22.425 1.00 0.00
ATOM 2010 H2 HOH A 670 3.504 10.864 23.380 1.00 0.00
ATOM 2011 O HOH A 671 21.198 5.004 24.408 1.00 0.00
ATOM 2012 H1 HOH A 671 20.354 5.268 24.773 1.00 0.00
ATOM 2013 H2 HOH A 671 21.260 4.068 24.598 1.00 0.00
ATOM 2014 O HOH A 672 26.548 5.583 25.939 1.00 0.00
ATOM 2015 H1 HOH A 672 25.825 4.970 25.806 1.00 0.00
ATOM 2016 H2 HOH A 672 27.327 5.098 25.666 1.00 0.00
ATOM 2017 O HOH A 673 28.764 28.188 3.048 1.00 0.00
ATOM 2018 H1 HOH A 673 28.880 27.289 3.356 1.00 0.00
ATOM 2019 H2 HOH A 673 29.482 28.326 2.431 1.00 0.00
ATOM 2020 O HOH A 674 2.653 7.076 23.330 1.00 0.00
ATOM 2021 H1 HOH A 674 2.920 7.888 22.898 1.00 0.00
ATOM 2022 H2 HOH A 674 2.108 6.628 22.682 1.00 0.00
ATOM 2023 O HOH A 675 22.437 24.475 0.819 1.00 0.00
ATOM 2024 H1 HOH A 675 21.661 24.403 1.375 1.00 0.00
ATOM 2025 H2 HOH A 675 22.510 23.619 0.397 1.00 0.00
ATOM 2026 O HOH A 676 27.013 7.758 20.910 1.00 0.00
ATOM 2027 H1 HOH A 676 27.168 7.571 21.836 1.00 0.00
ATOM 2028 H2 HOH A 676 26.179 7.329 20.716 1.00 0.00
ATOM 2029 O HOH A 677 3.239 18.702 24.791 1.00 0.00
ATOM 2030 H1 HOH A 677 2.614 17.978 24.815 1.00 0.00
ATOM 2031 H2 HOH A 677 4.087 18.295 24.968 1.00 0.00
ATOM 2032 O HOH A 678 5.187 15.249 28.731 1.00 0.00
ATOM 2033 H1 HOH A 678 5.254 14.650 27.988 1.00 0.00
ATOM 2034 H2 HOH A 678 6.095 15.421 28.982 1.00 0.00
ATOM 2035 O HOH A 679 19.561 19.263 4.792 1.00 0.00
ATOM 2036 H1 HOH A 679 19.832 18.505 4.275 1.00 0.00
ATOM 2037 H2 HOH A 679 19.576 19.993 4.173 1.00 0.00
ATOM 2038 O HOH A 680 26.944 10.575 5.548 1.00 0.00
ATOM 2039 H1 HOH A 680 27.301 11.440 5.746 1.00 0.00
ATOM 2040 H2 HOH A 680 27.547 10.209 4.900 1.00 0.00
ATOM 2041 O HOH A 681 22.191 7.353 23.234 1.00 0.00
ATOM 2042 H1 HOH A 681 22.637 7.234 22.396 1.00 0.00
ATOM 2043 H2 HOH A 681 21.989 6.464 23.527 1.00 0.00
ATOM 2044 O HOH A 682 23.059 26.826 15.956 1.00 0.00
ATOM 2045 H1 HOH A 682 22.122 26.824 16.150 1.00 0.00
ATOM 2046 H2 HOH A 682 23.182 26.086 15.361 1.00 0.00
ATOM 2047 O HOH A 683 26.087 14.980 22.912 1.00 0.00
ATOM 2048 H1 HOH A 683 26.834 14.573 22.473 1.00 0.00
ATOM 2049 H2 HOH A 683 26.172 14.713 23.827 1.00 0.00
ATOM 2050 O HOH A 684 1.718 4.752 4.227 1.00 0.00
ATOM 2051 H1 HOH A 684 1.397 4.335 3.427 1.00 0.00
ATOM 2052 H2 HOH A 684 1.090 4.493 4.901 1.00 0.00
ATOM 2053 O HOH A 685 26.716 28.898 1.224 1.00 0.00
ATOM 2054 H1 HOH A 685 27.536 28.547 1.571 1.00 0.00
ATOM 2055 H2 HOH A 685 26.336 29.387 1.954 1.00 0.00
ATOM 2056 O HOH A 686 24.260 23.547 18.368 1.00 0.00
ATOM 2057 H1 HOH A 686 24.280 22.761 18.915 1.00 0.00
ATOM 2058 H2 HOH A 686 25.153 23.628 18.032 1.00 0.00
ATOM 2059 O HOH A 687 27.413 28.048 28.358 1.00 0.00
ATOM 2060 H1 HOH A 687 26.870 28.579 28.942 1.00 0.00
ATOM 2061 H2 HOH A 687 28.073 28.657 28.026 1.00 0.00
ATOM 2062 O HOH A 688 6.166 21.535 25.379 1.00 0.00
ATOM 2063 H1 HOH A 688 6.627 22.313 25.066 1.00 0.00
ATOM 2064 H2 HOH A 688 6.805 20.827 25.293 1.00 0.00
ATOM 2065 O HOH A 689 24.180 18.513 1.766 1.00 0.00
ATOM 2066 H1 HOH A 689 24.538 19.378 1.565 1.00 0.00
ATOM 2067 H2 HOH A 689 24.832 18.111 2.341 1.00 0.00
ATOM 2068 O HOH A 690 25.249 15.140 19.239 1.00 0.00
ATOM 2069 H1 HOH A 690 24.685 15.344 19.986 1.00 0.00
ATOM 2070 H2 HOH A 690 25.032 15.805 18.586 1.00 0.00
ATOM 2071 O HOH A 691 27.893 2.943 0.789 1.00 0.00
ATOM 2072 H1 HOH A 691 27.143 2.370 0.950 1.00 0.00
ATOM 2073 H2 HOH A 691 27.575 3.820 1.000 1.00 0.00
ATOM 2074 O HOH A 692 17.593 5.949 21.865 1.00 0.00
ATOM 2075 H1 HOH A 692 17.931 5.055 21.915 1.00 0.00
ATOM 2076 H2 HOH A 692 18.244 6.424 21.348 1.00 0.00
ATOM 2077 O HOH A 693 18.637 3.797 27.699 1.00 0.00
ATOM 2078 H1 HOH A 693 19.450 3.299 27.614 1.00 0.00
ATOM 2079 H2 HOH A 693 18.590 4.024 28.628 1.00 0.00
ATOM 2080 O HOH A 694 29.222 11.714 26.281 1.00 0.00
ATOM 2081 H1 HOH A 694 29.390 11.158 27.042 1.00 0.00
ATOM 2082 H2 HOH A 694 29.580 12.568 26.524 1.00 0.00
ATOM 2083 O HOH A 695 20.072 6.606 20.677 1.00 0.00
ATOM 2084 H1 HOH A 695 20.415 5.744 20.442 1.00 0.00
ATOM 2085 H2 HOH A 695 20.851 7.141 20.829 1.00 0.00
ATOM 2086 O HOH A 696 29.418 3.170 16.072 1.00 0.00
ATOM 2087 H1 HOH A 696 29.241 2.389 16.597 1.00 0.00
ATOM 2088 H2 HOH A 696 28.911 3.863 16.496 1.00 0.00
ATOM 2089 O HOH A 697 26.146 12.402 27.627 1.00 0.00
ATOM 2090 H1 HOH A 697 25.437 12.237 28.248 1.00 0.00
ATOM 2091 H2 HOH A 697 26.907 12.592 28.175 1.00 0.00
ATOM 2092 O HOH A 698 17.884 7.629 24.122 1.00 0.00
ATOM 2093 H1 HOH A 698 17.762 6.680 24.092 1.00 0.00
ATOM 2094 H2 HOH A 698 17.020 7.975 24.348 1.00 0.00
ATOM 2095 O HOH A 699 21.568 15.687 25.420 1.00 0.00
ATOM 2096 H1 HOH A 699 22.246 15.507 26.071 1.00 0.00
ATOM 2097 H2 HOH A 699 21.391 14.837 25.016 1.00 0.00
ATOM 2098 O HOH A 700 29.854 2.598 28.708 1.00 0.00
ATOM 2099 H1 HOH A 700 29.316 2.928 29.427 1.00 0.00
ATOM 2100 H2 HOH A 700 29.724 3.230 28.001 1.00 0.00
ATOM 2101 O HOH A 701 24.005 4.711 5.071 1.00 0.00
ATOM 2102 H1 HOH A 701 23.889 4.527 4.139 1.00 0.00
ATOM 2103 H2 HOH A 701 24.252 3.869 5.453 1.00 0.00
ATOM 2104 O HOH A 702 28.702 4.985 23.973 1.00 0.00
ATOM 2105 H1 HOH A 702 29.233 5.669 24.382 1.00 0.00
ATOM 2106 H2 HOH A 702 29.275 4.219 23.948 1.00 0.00
ATOM 2107 O HOH A 703 2.521 3.795 28.994 1.00 0.00
ATOM 2108 H1 HOH A 703 2.344 4.734 29.037 1.00 0.00
ATOM 2109 H2 HOH A 703 2.009 3.487 28.246 1.00 0.00
ATOM 2110 O HOH A 704 9.894 11.810 17.179 1.00 0.00
ATOM 2111 H1 HOH A 704 10.205 11.228 17.872 1.00 0.00
ATOM 2112 H2 HOH A 704 10.127 11.360 16.366 1.00 0.00
ATOM 2113 O HOH A 705 2.258 15.966 24.712 1.00 0.00
ATOM 2114 H1 HOH A 705 1.497 15.473 24.407 1.00 0.00
ATOM 2115 H2 HOH A 705 3.011 15.456 24.413 1.00 0.00
ATOM 2116 O HOH A 706 20.140 16.224 28.978 1.00 0.00
ATOM 2117 H1 HOH A 706 19.926 15.309 28.799 1.00 0.00
ATOM 2118 H2 HOH A 706 20.581 16.206 29.828 1.00 0.00
ATOM 2119 O HOH A 707 20.007 9.208 23.409 1.00 0.00
ATOM 2120 H1 HOH A 707 20.805 8.680 23.456 1.00 0.00
ATOM 2121 H2 HOH A 707 19.308 8.609 23.673 1.00 0.00
ATOM 2122 O HOH A 708 23.610 12.725 14.193 1.00 0.00
ATOM 2123 H1 HOH A 708 23.311 12.632 13.289 1.00 0.00
ATOM 2124 H2 HOH A 708 23.870 13.643 14.267 1.00 0.00
ATOM 2125 O HOH A 709 21.931 18.463 27.424 1.00 0.00
ATOM 2126 H1 HOH A 709 21.690 19.222 27.955 1.00 0.00
ATOM 2127 H2 HOH A 709 21.210 17.845 27.546 1.00 0.00
ATOM 2128 O HOH A 710 20.664 20.658 28.553 1.00 0.00
ATOM 2129 H1 HOH A 710 20.811 20.937 29.456 1.00 0.00
ATOM 2130 H2 HOH A 710 20.569 21.474 28.061 1.00 0.00
ATOM 2131 O HOH A 711 23.101 7.098 20.732 1.00 0.00
ATOM 2132 H1 HOH A 711 23.576 7.794 20.278 1.00 0.00
ATOM 2133 H2 HOH A 711 23.587 6.300 20.522 1.00 0.00
ATOM 2134 O HOH A 712 0.125 7.178 25.036 1.00 0.00
ATOM 2135 H1 HOH A 712 1.005 7.312 24.682 1.00 0.00
ATOM 2136 H2 HOH A 712 -0.318 8.016 24.901 1.00 0.00
ATOM 2137 O HOH A 713 21.287 4.217 10.237 1.00 0.00
ATOM 2138 H1 HOH A 713 22.175 4.435 10.520 1.00 0.00
ATOM 2139 H2 HOH A 713 20.961 5.021 9.831 1.00 0.00
ATOM 2140 O HOH A 714 5.282 11.560 7.548 1.00 0.00
ATOM 2141 H1 HOH A 714 4.849 10.927 8.122 1.00 0.00
ATOM 2142 H2 HOH A 714 5.579 12.253 8.137 1.00 0.00
ATOM 2143 O HOH A 715 6.056 6.043 12.990 1.00 0.00
ATOM 2144 H1 HOH A 715 6.766 5.930 12.358 1.00 0.00
ATOM 2145 H2 HOH A 715 5.984 6.990 13.104 1.00 0.00
ATOM 2146 O HOH A 716 25.882 14.223 25.382 1.00 0.00
ATOM 2147 H1 HOH A 716 25.924 13.601 26.109 1.00 0.00
ATOM 2148 H2 HOH A 716 25.358 14.949 25.719 1.00 0.00
ATOM 2149 O HOH A 717 26.973 26.127 22.175 1.00 0.00
ATOM 2150 H1 HOH A 717 27.895 26.218 22.419 1.00 0.00
ATOM 2151 H2 HOH A 717 26.810 26.856 21.577 1.00 0.00
ATOM 2152 O HOH A 718 0.513 9.770 13.898 1.00 0.00
ATOM 2153 H1 HOH A 718 -0.169 9.785 14.570 1.00 0.00
ATOM 2154 H2 HOH A 718 0.229 9.093 13.283 1.00 0.00
ATOM 2155 O HOH A 719 22.011 13.951 16.118 1.00 0.00
ATOM 2156 H1 HOH A 719 22.652 13.383 15.690 1.00 0.00
ATOM 2157 H2 HOH A 719 22.494 14.355 16.839 1.00 0.00
ATOM 2158 O HOH A 720 21.355 23.588 27.155 1.00 0.00
ATOM 2159 H1 HOH A 720 22.056 24.142 26.811 1.00 0.00
ATOM 2160 H2 HOH A 720 20.824 24.177 27.690 1.00 0.00
ATOM 2161 O HOH A 721 3.141 15.913 17.442 1.00 0.00
ATOM 2162 H1 HOH A 721 3.292 16.740 17.899 1.00 0.00
ATOM 2163 H2 HOH A 721 2.328 16.052 16.956 1.00 0.00
ATOM 2164 O HOH A 722 24.118 3.720 21.123 1.00 0.00
ATOM 2165 H1 HOH A 722 24.592 4.480 20.784 1.00 0.00
ATOM 2166 H2 HOH A 722 24.546 3.523 21.956 1.00 0.00
ATOM 2167 O HOH A 723 -0.122 9.232 27.450 1.00 0.00
ATOM 2168 H1 HOH A 723 0.444 9.501 26.726 1.00 0.00
ATOM 2169 H2 HOH A 723 0.457 8.753 28.043 1.00 0.00
ATOM 2170 O HOH A 724 13.746 6.457 15.639 1.00 0.00
ATOM 2171 H1 HOH A 724 14.249 6.852 14.927 1.00 0.00
ATOM 2172 H2 HOH A 724 13.432 7.202 16.152 1.00 0.00
ATOM 2173 O HOH A 725 28.192 12.521 29.349 1.00 0.00
ATOM 2174 H1 HOH A 725 29.042 12.960 29.345 1.00 0.00
ATOM 2175 H2 HOH A 725 28.209 11.972 30.133 1.00 0.00
ATOM 2176 O HOH A 726 3.918 14.320 20.096 1.00 0.00
ATOM 2177 H1 HOH A 726 3.328 15.050 20.281 1.00 0.00
ATOM 2178 H2 HOH A 726 3.874 14.211 19.146 1.00 0.00
ATOM 2179 O HOH A 727 19.357 9.099 19.965 1.00 0.00
ATOM 2180 H1 HOH A 727 18.974 9.902 20.318 1.00 0.00
ATOM 2181 H2 HOH A 727 19.116 8.420 20.596 1.00 0.00
ATOM 2182 O HOH A 728 17.220 2.246 14.263 1.00 0.00
ATOM 2183 H1 HOH A 728 17.461 1.688 15.003 1.00 0.00
ATOM 2184 H2 HOH A 728 17.000 3.089 14.660 1.00 0.00
ATOM 2185 O HOH A 729 5.465 14.321 26.137 1.00 0.00
ATOM 2186 H1 HOH A 729 4.855 13.686 25.760 1.00 0.00
ATOM 2187 H2 HOH A 729 6.272 13.826 26.274 1.00 0.00
ATOM 2188 O HOH A 730 6.180 3.650 23.861 1.00 0.00
ATOM 2189 H1 HOH A 730 7.036 3.438 24.234 1.00 0.00
ATOM 2190 H2 HOH A 730 5.631 3.849 24.619 1.00 0.00
ATOM 2191 O HOH A 731 0.655 14.128 23.525 1.00 0.00
ATOM 2192 H1 HOH A 731 -0.284 13.952 23.581 1.00 0.00
ATOM 2193 H2 HOH A 731 0.985 13.475 22.908 1.00 0.00
ATOM 2194 O HOH A 732 2.058 12.509 21.672 1.00 0.00
ATOM 2195 H1 HOH A 732 2.782 13.053 21.363 1.00 0.00
ATOM 2196 H2 HOH A 732 1.323 12.743 21.106 1.00 0.00
ATOM 2197 O HOH A 733 27.478 8.300 7.377 1.00 0.00
ATOM 2198 H1 HOH A 733 27.083 9.060 6.949 1.00 0.00
ATOM 2199 H2 HOH A 733 27.457 7.613 6.711 1.00 0.00
ATOM 2200 O HOH A 734 4.643 8.210 0.361 1.00 0.00
ATOM 2201 H1 HOH A 734 4.554 9.146 0.540 1.00 0.00
ATOM 2202 H2 HOH A 734 5.584 8.044 0.416 1.00 0.00
ATOM 2203 O HOH A 735 3.583 5.298 14.723 1.00 0.00
ATOM 2204 H1 HOH A 735 4.291 5.751 14.264 1.00 0.00
ATOM 2205 H2 HOH A 735 2.851 5.915 14.704 1.00 0.00
ATOM 2206 O HOH A 736 14.372 8.599 20.491 1.00 0.00
ATOM 2207 H1 HOH A 736 14.431 9.551 20.568 1.00 0.00
ATOM 2208 H2 HOH A 736 14.402 8.432 19.549 1.00 0.00
ATOM 2209 O HOH A 737 2.438 29.452 21.322 1.00 0.00
ATOM 2210 H1 HOH A 737 1.771 28.767 21.304 1.00 0.00
ATOM 2211 H2 HOH A 737 2.148 30.087 20.667 1.00 0.00
ATOM 2212 O HOH A 738 19.644 17.067 21.666 1.00 0.00
ATOM 2213 H1 HOH A 738 20.279 17.262 22.355 1.00 0.00
ATOM 2214 H2 HOH A 738 19.411 17.922 21.304 1.00 0.00
ATOM 2215 O HOH A 739 27.139 12.386 21.432 1.00 0.00
ATOM 2216 H1 HOH A 739 26.358 11.899 21.695 1.00 0.00
ATOM 2217 H2 HOH A 739 27.709 12.360 22.200 1.00 0.00
ATOM 2218 O HOH A 740 1.714 4.563 17.362 1.00 0.00
ATOM 2219 H1 HOH A 740 1.272 4.117 16.639 1.00 0.00
ATOM 2220 H2 HOH A 740 1.085 5.221 17.658 1.00 0.00
ATOM 2221 O HOH A 741 3.790 3.143 5.541 1.00 0.00
ATOM 2222 H1 HOH A 741 4.744 3.220 5.574 1.00 0.00
ATOM 2223 H2 HOH A 741 3.507 3.888 5.011 1.00 0.00
ATOM 2224 O HOH A 742 22.314 10.360 21.764 1.00 0.00
ATOM 2225 H1 HOH A 742 21.725 11.110 21.674 1.00 0.00
ATOM 2226 H2 HOH A 742 21.767 9.670 22.141 1.00 0.00
ATOM 2227 O HOH A 743 28.617 20.557 20.381 1.00 0.00
ATOM 2228 H1 HOH A 743 29.207 20.867 21.067 1.00 0.00
ATOM 2229 H2 HOH A 743 28.511 21.308 19.797 1.00 0.00
ATOM 2230 O HOH A 744 18.520 25.705 0.717 1.00 0.00
ATOM 2231 H1 HOH A 744 18.617 26.607 1.023 1.00 0.00
ATOM 2232 H2 HOH A 744 19.201 25.604 0.051 1.00 0.00
ATOM 2233 O HOH A 745 24.324 15.322 13.433 1.00 0.00
ATOM 2234 H1 HOH A 745 23.742 16.051 13.220 1.00 0.00
ATOM 2235 H2 HOH A 745 24.886 15.660 14.131 1.00 0.00
ATOM 2236 O HOH A 746 22.551 15.581 4.288 1.00 0.00
ATOM 2237 H1 HOH A 746 21.893 16.092 3.816 1.00 0.00
ATOM 2238 H2 HOH A 746 22.494 14.705 3.907 1.00 0.00
ATOM 2239 O HOH A 747 19.558 0.063 17.237 1.00 0.00
ATOM 2240 H1 HOH A 747 19.856 0.353 16.375 1.00 0.00
ATOM 2241 H2 HOH A 747 18.684 0.441 17.329 1.00 0.00
ATOM 2242 O HOH A 748 24.582 26.188 19.768 1.00 0.00
ATOM 2243 H1 HOH A 748 25.316 25.738 19.349 1.00 0.00
ATOM 2244 H2 HOH A 748 23.806 25.847 19.322 1.00 0.00
ATOM 2245 O HOH A 749 21.975 29.735 4.290 1.00 0.00
ATOM 2246 H1 HOH A 749 21.496 30.557 4.386 1.00 0.00
ATOM 2247 H2 HOH A 749 22.297 29.540 5.170 1.00 0.00
ATOM 2248 O HOH A 750 19.782 24.002 13.560 1.00 0.00
ATOM 2249 H1 HOH A 750 20.282 24.145 12.756 1.00 0.00
ATOM 2250 H2 HOH A 750 20.384 23.531 14.136 1.00 0.00
ATOM 2251 O HOH A 751 16.241 2.597 7.036 1.00 0.00
ATOM 2252 H1 HOH A 751 16.502 1.721 6.753 1.00 0.00
ATOM 2253 H2 HOH A 751 17.061 3.024 7.282 1.00 0.00
ATOM 2254 O HOH A 752 17.859 3.653 8.823 1.00 0.00
ATOM 2255 H1 HOH A 752 18.026 4.583 8.979 1.00 0.00
ATOM 2256 H2 HOH A 752 17.699 3.288 9.693 1.00 0.00
ATOM 2257 O HOH A 753 20.333 24.112 2.824 1.00 0.00
ATOM 2258 H1 HOH A 753 19.609 24.601 2.435 1.00 0.00
ATOM 2259 H2 HOH A 753 20.254 24.274 3.764 1.00 0.00
ATOM 2260 O HOH A 754 21.703 0.016 19.406 1.00 0.00
ATOM 2261 H1 HOH A 754 22.315 -0.198 18.701 1.00 0.00
ATOM 2262 H2 HOH A 754 20.960 0.425 18.962 1.00 0.00
ATOM 2263 O HOH A 755 27.153 21.419 8.126 1.00 0.00
ATOM 2264 H1 HOH A 755 27.021 22.003 8.873 1.00 0.00
ATOM 2265 H2 HOH A 755 26.370 20.869 8.109 1.00 0.00
ATOM 2266 O HOH A 756 21.118 2.115 4.739 1.00 0.00
ATOM 2267 H1 HOH A 756 21.115 2.664 5.524 1.00 0.00
ATOM 2268 H2 HOH A 756 21.565 2.644 4.078 1.00 0.00
ATOM 2269 O HOH A 757 22.012 10.144 16.220 1.00 0.00
ATOM 2270 H1 HOH A 757 21.987 10.323 15.279 1.00 0.00
ATOM 2271 H2 HOH A 757 22.892 9.799 16.375 1.00 0.00
ATOM 2272 O HOH A 758 16.613 18.095 13.355 1.00 0.00
ATOM 2273 H1 HOH A 758 16.733 17.505 12.611 1.00 0.00
ATOM 2274 H2 HOH A 758 17.451 18.548 13.439 1.00 0.00
ATOM 2275 O HOH A 759 27.868 17.436 9.361 1.00 0.00
ATOM 2276 H1 HOH A 759 27.751 17.302 10.301 1.00 0.00
ATOM 2277 H2 HOH A 759 28.312 18.282 9.293 1.00 0.00
ATOM 2278 O HOH A 760 1.037 25.608 13.971 1.00 0.00
ATOM 2279 H1 HOH A 760 0.213 25.244 14.293 1.00 0.00
ATOM 2280 H2 HOH A 760 1.235 25.096 13.187 1.00 0.00
ATOM 2281 O HOH A 761 1.938 29.692 18.642 1.00 0.00
ATOM 2282 H1 HOH A 761 2.251 28.788 18.655 1.00 0.00
ATOM 2283 H2 HOH A 761 1.515 29.787 17.788 1.00 0.00
ATOM 2284 O HOH A 762 1.160 18.465 20.040 1.00 0.00
ATOM 2285 H1 HOH A 762 0.275 18.785 19.866 1.00 0.00
ATOM 2286 H2 HOH A 762 1.039 17.550 20.295 1.00 0.00
ATOM 2287 O HOH A 763 2.084 28.338 3.508 1.00 0.00
ATOM 2288 H1 HOH A 763 1.652 28.779 2.777 1.00 0.00
ATOM 2289 H2 HOH A 763 2.471 29.048 4.021 1.00 0.00
ATOM 2290 O HOH A 764 17.463 19.619 6.933 1.00 0.00
ATOM 2291 H1 HOH A 764 16.575 19.274 7.027 1.00 0.00
ATOM 2292 H2 HOH A 764 17.725 19.368 6.047 1.00 0.00
ATOM 2293 O HOH A 765 25.506 25.359 28.786 1.00 0.00
ATOM 2294 H1 HOH A 765 26.354 24.920 28.710 1.00 0.00
ATOM 2295 H2 HOH A 765 25.048 25.137 27.975 1.00 0.00
ATOM 2296 O HOH A 766 26.679 17.568 13.559 1.00 0.00
ATOM 2297 H1 HOH A 766 26.283 17.788 14.403 1.00 0.00
ATOM 2298 H2 HOH A 766 26.816 16.621 13.599 1.00 0.00
ATOM 2299 O HOH A 767 19.936 23.551 5.452 1.00 0.00
ATOM 2300 H1 HOH A 767 19.463 22.719 5.469 1.00 0.00
ATOM 2301 H2 HOH A 767 20.850 23.310 5.603 1.00 0.00
ATOM 2302 O HOH A 768 23.048 21.630 13.491 1.00 0.00
ATOM 2303 H1 HOH A 768 22.573 21.614 12.660 1.00 0.00
ATOM 2304 H2 HOH A 768 23.956 21.444 13.252 1.00 0.00
ATOM 2305 O HOH A 769 21.530 27.028 3.934 1.00 0.00
ATOM 2306 H1 HOH A 769 21.837 26.707 3.086 1.00 0.00
ATOM 2307 H2 HOH A 769 21.805 27.945 3.957 1.00 0.00
ATOM 2308 O HOH A 770 22.570 23.187 6.249 1.00 0.00
ATOM 2309 H1 HOH A 770 22.518 22.403 6.796 1.00 0.00
ATOM 2310 H2 HOH A 770 23.488 23.234 5.982 1.00 0.00
ATOM 2311 O HOH A 771 2.740 23.246 21.704 1.00 0.00
ATOM 2312 H1 HOH A 771 2.893 23.615 20.835 1.00 0.00
ATOM 2313 H2 HOH A 771 2.551 24.004 22.257 1.00 0.00
ATOM 2314 O HOH A 772 25.233 3.251 12.410 1.00 0.00
ATOM 2315 H1 HOH A 772 24.860 2.644 11.771 1.00 0.00
ATOM 2316 H2 HOH A 772 26.089 3.483 12.050 1.00 0.00
ATOM 2317 O HOH A 773 3.057 26.772 15.572 1.00 0.00
ATOM 2318 H1 HOH A 773 2.416 26.298 15.043 1.00 0.00
ATOM 2319 H2 HOH A 773 3.120 27.633 15.159 1.00 0.00
ATOM 2320 O HOH A 774 24.116 21.830 3.735 1.00 0.00
ATOM 2321 H1 HOH A 774 24.761 22.453 4.069 1.00 0.00
ATOM 2322 H2 HOH A 774 24.441 21.589 2.868 1.00 0.00
ATOM 2323 O HOH A 775 25.327 16.524 3.730 1.00 0.00
ATOM 2324 H1 HOH A 775 25.434 15.868 3.041 1.00 0.00
ATOM 2325 H2 HOH A 775 24.493 16.302 4.145 1.00 0.00
ATOM 2326 O HOH A 776 1.212 24.383 28.976 1.00 0.00
ATOM 2327 H1 HOH A 776 0.756 23.593 29.265 1.00 0.00
ATOM 2328 H2 HOH A 776 2.123 24.109 28.868 1.00 0.00
ATOM 2329 O HOH A 777 25.677 20.894 23.250 1.00 0.00
ATOM 2330 H1 HOH A 777 25.942 21.697 22.802 1.00 0.00
ATOM 2331 H2 HOH A 777 25.032 20.495 22.667 1.00 0.00
ATOM 2332 O HOH A 778 28.076 15.047 14.125 1.00 0.00
ATOM 2333 H1 HOH A 778 28.332 14.158 13.881 1.00 0.00
ATOM 2334 H2 HOH A 778 28.710 15.610 13.679 1.00 0.00
ATOM 2335 O HOH A 779 21.501 17.681 8.991 1.00 0.00
ATOM 2336 H1 HOH A 779 20.691 17.969 9.412 1.00 0.00
ATOM 2337 H2 HOH A 779 21.211 17.174 8.233 1.00 0.00
ATOM 2338 O HOH A 780 21.313 21.302 10.907 1.00 0.00
ATOM 2339 H1 HOH A 780 20.376 21.385 11.084 1.00 0.00
ATOM 2340 H2 HOH A 780 21.360 20.926 10.028 1.00 0.00
ATOM 2341 O HOH A 781 19.945 25.967 28.380 1.00 0.00
ATOM 2342 H1 HOH A 781 19.059 26.323 28.317 1.00 0.00
ATOM 2343 H2 HOH A 781 20.386 26.279 27.590 1.00 0.00
ATOM 2344 O HOH A 782 22.772 19.316 17.379 1.00 0.00
ATOM 2345 H1 HOH A 782 22.305 20.067 17.011 1.00 0.00
ATOM 2346 H2 HOH A 782 23.430 19.703 17.957 1.00 0.00
ATOM 2347 O HOH A 783 19.717 21.544 7.591 1.00 0.00
ATOM 2348 H1 HOH A 783 19.122 20.876 7.250 1.00 0.00
ATOM 2349 H2 HOH A 783 20.515 21.064 7.810 1.00 0.00
ATOM 2350 O HOH A 784 23.708 17.752 10.513 1.00 0.00
ATOM 2351 H1 HOH A 784 24.157 16.938 10.286 1.00 0.00
ATOM 2352 H2 HOH A 784 22.957 17.784 9.920 1.00 0.00
ATOM 2353 O HOH A 785 27.475 25.840 6.507 1.00 0.00
ATOM 2354 H1 HOH A 785 27.762 24.937 6.637 1.00 0.00
ATOM 2355 H2 HOH A 785 27.400 25.934 5.557 1.00 0.00
ATOM 2356 O HOH A 786 27.158 25.227 18.861 1.00 0.00
ATOM 2357 H1 HOH A 786 27.235 24.595 18.147 1.00 0.00
ATOM 2358 H2 HOH A 786 27.947 25.764 18.793 1.00 0.00
ATOM 2359 O HOH A 787 29.002 15.254 17.384 1.00 0.00
ATOM 2360 H1 HOH A 787 28.672 15.048 18.258 1.00 0.00
ATOM 2361 H2 HOH A 787 28.562 14.629 16.808 1.00 0.00
ATOM 2362 O HOH A 788 17.029 22.714 17.669 1.00 0.00
ATOM 2363 H1 HOH A 788 16.885 22.019 17.026 1.00 0.00
ATOM 2364 H2 HOH A 788 16.780 23.518 17.214 1.00 0.00
ATOM 2365 O HOH A 789 25.520 2.145 2.274 1.00 0.00
ATOM 2366 H1 HOH A 789 24.701 2.638 2.229 1.00 0.00
ATOM 2367 H2 HOH A 789 25.283 1.323 2.703 1.00 0.00
ATOM 2368 O HOH A 790 27.842 16.482 4.961 1.00 0.00
ATOM 2369 H1 HOH A 790 27.169 16.449 4.281 1.00 0.00
ATOM 2370 H2 HOH A 790 28.231 17.353 4.872 1.00 0.00
ATOM 2371 O HOH A 791 18.166 11.452 18.131 1.00 0.00
ATOM 2372 H1 HOH A 791 18.117 11.693 19.056 1.00 0.00
ATOM 2373 H2 HOH A 791 19.032 11.749 17.852 1.00 0.00
ATOM 2374 O HOH A 792 11.799 4.185 15.466 1.00 0.00
ATOM 2375 H1 HOH A 792 11.062 4.391 16.042 1.00 0.00
ATOM 2376 H2 HOH A 792 12.501 4.766 15.758 1.00 0.00
ATOM 2377 O HOH A 793 24.632 29.717 3.265 1.00 0.00
ATOM 2378 H1 HOH A 793 23.685 29.604 3.341 1.00 0.00
ATOM 2379 H2 HOH A 793 24.986 29.308 4.055 1.00 0.00
ATOM 2380 O HOH A 794 24.159 28.473 8.671 1.00 0.00
ATOM 2381 H1 HOH A 794 24.991 28.000 8.686 1.00 0.00
ATOM 2382 H2 HOH A 794 23.528 27.860 9.048 1.00 0.00
ATOM 2383 O HOH A 795 27.634 28.347 7.586 1.00 0.00
ATOM 2384 H1 HOH A 795 27.571 27.395 7.505 1.00 0.00
ATOM 2385 H2 HOH A 795 27.559 28.512 8.526 1.00 0.00
ATOM 2386 O HOH A 796 26.722 23.241 17.117 1.00 0.00
ATOM 2387 H1 HOH A 796 27.051 23.534 16.267 1.00 0.00
ATOM 2388 H2 HOH A 796 26.445 22.337 16.969 1.00 0.00
ATOM 2389 O HOH A 797 28.647 23.421 2.132 1.00 0.00
ATOM 2390 H1 HOH A 797 29.551 23.726 2.200 1.00 0.00
ATOM 2391 H2 HOH A 797 28.234 24.028 1.518 1.00 0.00
ATOM 2392 O HOH A 798 18.106 29.338 13.849 1.00 0.00
ATOM 2393 H1 HOH A 798 18.829 29.961 13.917 1.00 0.00
ATOM 2394 H2 HOH A 798 18.525 28.507 13.627 1.00 0.00
ATOM 2395 O HOH A 799 0.887 15.897 20.996 1.00 0.00
ATOM 2396 H1 HOH A 799 1.024 15.651 21.911 1.00 0.00
ATOM 2397 H2 HOH A 799 0.047 15.500 20.764 1.00 0.00
ATOM 2398 O HOH A 800 29.716 27.039 18.152 1.00 0.00
ATOM 2399 H1 HOH A 800 29.555 27.503 17.330 1.00 0.00
ATOM 2400 H2 HOH A 800 29.268 27.563 18.815 1.00 0.00
ATOM 2401 O HOH A 801 7.138 23.634 17.517 1.00 0.00
ATOM 2402 H1 HOH A 801 6.964 24.446 17.043 1.00 0.00
ATOM 2403 H2 HOH A 801 7.487 23.038 16.854 1.00 0.00
ATOM 2404 O HOH A 802 4.817 20.609 20.334 1.00 0.00
ATOM 2405 H1 HOH A 802 4.903 21.537 20.552 1.00 0.00
ATOM 2406 H2 HOH A 802 4.891 20.157 21.174 1.00 0.00
ATOM 2407 O HOH A 803 25.307 26.014 11.773 1.00 0.00
ATOM 2408 H1 HOH A 803 25.056 25.601 10.947 1.00 0.00
ATOM 2409 H2 HOH A 803 24.681 26.730 11.883 1.00 0.00
ATOM 2410 O HOH A 804 15.465 23.466 3.036 1.00 0.00
ATOM 2411 H1 HOH A 804 15.948 23.284 2.230 1.00 0.00
ATOM 2412 H2 HOH A 804 15.370 22.611 3.456 1.00 0.00
ATOM 2413 O HOH A 805 13.515 27.923 15.363 1.00 0.00
ATOM 2414 H1 HOH A 805 14.451 27.854 15.550 1.00 0.00
ATOM 2415 H2 HOH A 805 13.268 27.054 15.047 1.00 0.00
ATOM 2416 O HOH A 806 25.171 25.163 1.811 1.00 0.00
ATOM 2417 H1 HOH A 806 24.260 24.872 1.827 1.00 0.00
ATOM 2418 H2 HOH A 806 25.392 25.209 0.881 1.00 0.00
ATOM 2419 O HOH A 807 21.158 27.170 6.548 1.00 0.00
ATOM 2420 H1 HOH A 807 21.423 26.943 5.657 1.00 0.00
ATOM 2421 H2 HOH A 807 21.540 28.034 6.700 1.00 0.00
ATOM 2422 O HOH A 808 17.058 26.865 28.205 1.00 0.00
ATOM 2423 H1 HOH A 808 16.397 27.113 28.851 1.00 0.00
ATOM 2424 H2 HOH A 808 16.556 26.498 27.477 1.00 0.00
ATOM 2425 O HOH A 809 16.051 4.568 15.771 1.00 0.00
ATOM 2426 H1 HOH A 809 16.085 4.514 16.726 1.00 0.00
ATOM 2427 H2 HOH A 809 15.457 5.298 15.594 1.00 0.00
ATOM 2428 O HOH A 810 2.884 27.467 12.267 1.00 0.00
ATOM 2429 H1 HOH A 810 2.028 27.042 12.215 1.00 0.00
ATOM 2430 H2 HOH A 810 3.272 27.334 11.403 1.00 0.00
ATOM 2431 O HOH A 811 28.696 19.205 3.862 1.00 0.00
ATOM 2432 H1 HOH A 811 29.564 18.827 3.717 1.00 0.00
ATOM 2433 H2 HOH A 811 28.166 18.872 3.138 1.00 0.00
ATOM 2434 O HOH A 812 27.324 18.894 1.542 1.00 0.00
ATOM 2435 H1 HOH A 812 27.817 19.179 0.772 1.00 0.00
ATOM 2436 H2 HOH A 812 27.351 17.938 1.504 1.00 0.00
ATOM 2437 O HOH A 813 0.175 25.876 3.642 1.00 0.00
ATOM 2438 H1 HOH A 813 0.607 25.334 2.981 1.00 0.00
ATOM 2439 H2 HOH A 813 0.848 26.497 3.920 1.00 0.00
ATOM 2440 O HOH A 814 21.911 20.269 8.286 1.00 0.00
ATOM 2441 H1 HOH A 814 21.796 19.325 8.389 1.00 0.00
ATOM 2442 H2 HOH A 814 22.416 20.363 7.479 1.00 0.00
ATOM 2443 O HOH A 815 20.825 25.786 11.546 1.00 0.00
ATOM 2444 H1 HOH A 815 20.608 25.949 10.628 1.00 0.00
ATOM 2445 H2 HOH A 815 20.800 26.650 11.956 1.00 0.00
ATOM 2446 O HOH A 816 27.361 1.184 6.267 1.00 0.00
ATOM 2447 H1 HOH A 816 27.635 1.667 5.487 1.00 0.00
ATOM 2448 H2 HOH A 816 28.018 0.495 6.366 1.00 0.00
ATOM 2449 O HOH A 817 18.497 20.897 11.340 1.00 0.00
ATOM 2450 H1 HOH A 817 18.294 20.267 10.649 1.00 0.00
ATOM 2451 H2 HOH A 817 17.875 21.611 11.205 1.00 0.00
ATOM 2452 O HOH A 818 27.597 28.927 10.438 1.00 0.00
ATOM 2453 H1 HOH A 818 27.456 29.375 11.272 1.00 0.00
ATOM 2454 H2 HOH A 818 28.506 28.631 10.474 1.00 0.00
ATOM 2455 O HOH A 819 9.902 28.328 17.568 1.00 0.00
ATOM 2456 H1 HOH A 819 10.552 27.627 17.521 1.00 0.00
ATOM 2457 H2 HOH A 819 9.065 27.891 17.410 1.00 0.00
ATOM 2458 O HOH A 820 0.627 25.089 19.826 1.00 0.00
ATOM 2459 H1 HOH A 820 1.555 24.872 19.913 1.00 0.00
ATOM 2460 H2 HOH A 820 0.595 25.720 19.108 1.00 0.00
ATOM 2461 O HOH A 821 12.274 16.429 28.776 1.00 0.00
ATOM 2462 H1 HOH A 821 12.955 17.101 28.806 1.00 0.00
ATOM 2463 H2 HOH A 821 12.458 15.936 27.976 1.00 0.00
ATOM 2464 O HOH A 822 29.509 9.613 3.939 1.00 0.00
ATOM 2465 H1 HOH A 822 29.241 9.445 3.036 1.00 0.00
ATOM 2466 H2 HOH A 822 30.343 9.153 4.032 1.00 0.00
ATOM 2467 O HOH A 823 24.944 28.556 12.894 1.00 0.00
ATOM 2468 H1 HOH A 823 25.672 28.070 13.281 1.00 0.00
ATOM 2469 H2 HOH A 823 25.354 29.316 12.482 1.00 0.00
ATOM 2470 O HOH A 824 26.265 20.580 16.533 1.00 0.00
ATOM 2471 H1 HOH A 824 25.964 19.740 16.187 1.00 0.00
ATOM 2472 H2 HOH A 824 27.156 20.408 16.838 1.00 0.00
ATOM 2473 O HOH A 825 0.925 29.963 9.948 1.00 0.00
ATOM 2474 H1 HOH A 825 1.423 29.402 9.352 1.00 0.00
ATOM 2475 H2 HOH A 825 0.082 30.087 9.512 1.00 0.00
ATOM 2476 O HOH A 826 0.133 0.283 6.144 1.00 0.00
ATOM 2477 H1 HOH A 826 0.138 0.211 5.189 1.00 0.00
ATOM 2478 H2 HOH A 826 0.678 -0.445 6.442 1.00 0.00
ATOM 2479 O HOH A 827 20.110 26.318 8.957 1.00 0.00
ATOM 2480 H1 HOH A 827 20.387 26.373 8.043 1.00 0.00
ATOM 2481 H2 HOH A 827 19.883 27.217 9.194 1.00 0.00
ATOM 2482 O HOH A 828 23.642 29.188 27.374 1.00 0.00
ATOM 2483 H1 HOH A 828 23.867 28.660 28.140 1.00 0.00
ATOM 2484 H2 HOH A 828 23.719 30.093 27.676 1.00 0.00
ATOM 2485 O HOH A 829 17.807 1.502 2.015 1.00 0.00
ATOM 2486 H1 HOH A 829 17.822 1.312 2.953 1.00 0.00
ATOM 2487 H2 HOH A 829 18.000 0.662 1.597 1.00 0.00
ATOM 2488 O HOH A 830 21.289 21.445 3.203 1.00 0.00
ATOM 2489 H1 HOH A 830 22.195 21.606 3.466 1.00 0.00
ATOM 2490 H2 HOH A 830 20.933 22.315 3.026 1.00 0.00
ATOM 2491 O HOH A 831 24.838 18.139 15.530 1.00 0.00
ATOM 2492 H1 HOH A 831 25.122 17.279 15.838 1.00 0.00
ATOM 2493 H2 HOH A 831 24.267 18.466 16.225 1.00 0.00
ATOM 2494 O HOH A 832 25.944 23.081 10.174 1.00 0.00
ATOM 2495 H1 HOH A 832 25.045 22.903 10.449 1.00 0.00
ATOM 2496 H2 HOH A 832 25.882 23.883 9.655 1.00 0.00
ATOM 2497 O HOH A 833 7.850 4.658 28.831 1.00 0.00
ATOM 2498 H1 HOH A 833 8.225 4.743 29.707 1.00 0.00
ATOM 2499 H2 HOH A 833 7.367 3.832 28.855 1.00 0.00
ATOM 2500 O HOH A 834 0.555 23.037 8.386 1.00 0.00
ATOM 2501 H1 HOH A 834 0.190 23.442 7.600 1.00 0.00
ATOM 2502 H2 HOH A 834 -0.139 23.115 9.041 1.00 0.00
ATOM 2503 O HOH A 835 21.096 2.851 27.718 1.00 0.00
ATOM 2504 H1 HOH A 835 21.633 2.270 28.257 1.00 0.00
ATOM 2505 H2 HOH A 835 21.710 3.507 27.387 1.00 0.00
ATOM 2506 O HOH A 836 19.098 25.260 17.631 1.00 0.00
ATOM 2507 H1 HOH A 836 18.849 25.525 18.516 1.00 0.00
ATOM 2508 H2 HOH A 836 18.523 24.521 17.431 1.00 0.00
ATOM 2509 O HOH A 837 24.693 26.500 23.989 1.00 0.00
ATOM 2510 H1 HOH A 837 25.465 26.412 23.430 1.00 0.00
ATOM 2511 H2 HOH A 837 24.025 25.962 23.563 1.00 0.00
ATOM 2512 O HOH A 838 19.793 27.317 23.293 1.00 0.00
ATOM 2513 H1 HOH A 838 20.543 27.147 22.723 1.00 0.00
ATOM 2514 H2 HOH A 838 19.607 28.249 23.172 1.00 0.00
ATOM 2515 O HOH A 839 26.083 28.660 5.327 1.00 0.00
ATOM 2516 H1 HOH A 839 26.522 28.950 6.127 1.00 0.00
ATOM 2517 H2 HOH A 839 26.535 27.851 5.086 1.00 0.00
ATOM 2518 O HOH A 840 22.003 27.551 1.018 1.00 0.00
ATOM 2519 H1 HOH A 840 22.928 27.616 0.781 1.00 0.00
ATOM 2520 H2 HOH A 840 21.732 26.693 0.691 1.00 0.00
ATOM 2521 O HOH A 841 17.617 20.749 3.224 1.00 0.00
ATOM 2522 H1 HOH A 841 17.419 19.898 2.832 1.00 0.00
ATOM 2523 H2 HOH A 841 17.777 21.325 2.477 1.00 0.00
ATOM 2524 O HOH A 842 28.707 23.240 20.309 1.00 0.00
ATOM 2525 H1 HOH A 842 29.561 23.641 20.150 1.00 0.00
ATOM 2526 H2 HOH A 842 28.086 23.810 19.854 1.00 0.00
ATOM 2527 O HOH A 843 19.188 22.396 19.373 1.00 0.00
ATOM 2528 H1 HOH A 843 18.880 22.056 20.213 1.00 0.00
ATOM 2529 H2 HOH A 843 18.400 22.451 18.833 1.00 0.00
ATOM 2530 O HOH A 844 28.930 19.359 29.113 1.00 0.00
ATOM 2531 H1 HOH A 844 28.498 19.034 28.323 1.00 0.00
ATOM 2532 H2 HOH A 844 29.749 18.867 29.159 1.00 0.00
ATOM 2533 O HOH A 845 22.457 22.836 24.387 1.00 0.00
ATOM 2534 H1 HOH A 845 23.294 23.301 24.407 1.00 0.00
ATOM 2535 H2 HOH A 845 21.925 23.326 23.760 1.00 0.00
ATOM 2536 O HOH A 846 29.337 20.111 9.611 1.00 0.00
ATOM 2537 H1 HOH A 846 30.143 20.512 9.285 1.00 0.00
ATOM 2538 H2 HOH A 846 28.717 20.199 8.887 1.00 0.00
ATOM 2539 O HOH A 847 29.743 1.254 22.727 1.00 0.00
ATOM 2540 H1 HOH A 847 29.976 0.602 22.066 1.00 0.00
ATOM 2541 H2 HOH A 847 28.801 1.139 22.856 1.00 0.00
ATOM 2542 O HOH A 848 14.618 24.314 28.868 1.00 0.00
ATOM 2543 H1 HOH A 848 13.760 24.737 28.889 1.00 0.00
ATOM 2544 H2 HOH A 848 15.093 24.768 28.172 1.00 0.00
ATOM 2545 O HOH A 849 1.488 20.517 26.121 1.00 0.00
ATOM 2546 H1 HOH A 849 1.995 19.888 25.607 1.00 0.00
ATOM 2547 H2 HOH A 849 0.882 20.908 25.491 1.00 0.00
ATOM 2548 O HOH A 850 26.405 10.133 29.670 1.00 0.00
ATOM 2549 H1 HOH A 850 26.385 10.684 30.452 1.00 0.00
ATOM 2550 H2 HOH A 850 26.257 10.741 28.945 1.00 0.00
ATOM 2551 O HOH A 851 29.104 26.436 25.986 1.00 0.00
ATOM 2552 H1 HOH A 851 28.528 26.490 26.748 1.00 0.00
ATOM 2553 H2 HOH A 851 28.596 25.951 25.335 1.00 0.00
ATOM 2554 O HOH A 852 27.433 24.633 24.564 1.00 0.00
ATOM 2555 H1 HOH A 852 26.618 24.545 24.071 1.00 0.00
ATOM 2556 H2 HOH A 852 27.372 23.967 25.249 1.00 0.00
ATOM 2557 O HOH A 853 26.456 18.247 23.980 1.00 0.00
ATOM 2558 H1 HOH A 853 26.602 19.078 23.529 1.00 0.00
ATOM 2559 H2 HOH A 853 25.521 18.073 23.869 1.00 0.00
ATOM 2560 O HOH A 854 26.632 5.173 30.156 1.00 0.00
ATOM 2561 H1 HOH A 854 25.808 4.776 29.874 1.00 0.00
ATOM 2562 H2 HOH A 854 26.627 6.043 29.757 1.00 0.00
ATOM 2563 O HOH A 855 2.847 25.716 23.149 1.00 0.00
ATOM 2564 H1 HOH A 855 3.773 25.501 23.034 1.00 0.00
ATOM 2565 H2 HOH A 855 2.852 26.572 23.578 1.00 0.00
ATOM 2566 O HOH A 856 23.881 21.770 27.180 1.00 0.00
ATOM 2567 H1 HOH A 856 24.567 22.251 26.718 1.00 0.00
ATOM 2568 H2 HOH A 856 23.097 22.309 27.072 1.00 0.00
ATOM 2569 O HOH A 857 28.071 15.013 20.191 1.00 0.00
ATOM 2570 H1 HOH A 857 28.078 15.948 19.983 1.00 0.00
ATOM 2571 H2 HOH A 857 27.193 14.850 20.534 1.00 0.00
ATOM 2572 O HOH A 858 26.068 17.542 28.871 1.00 0.00
ATOM 2573 H1 HOH A 858 26.758 16.912 28.666 1.00 0.00
ATOM 2574 H2 HOH A 858 26.429 18.388 28.606 1.00 0.00
ATOM 2575 O HOH A 859 29.910 28.037 21.866 1.00 0.00
ATOM 2576 H1 HOH A 859 29.380 28.386 22.583 1.00 0.00
ATOM 2577 H2 HOH A 859 30.046 27.117 22.093 1.00 0.00
ATOM 2578 O HOH A 860 27.560 23.305 28.455 1.00 0.00
ATOM 2579 H1 HOH A 860 28.199 23.805 28.962 1.00 0.00
ATOM 2580 H2 HOH A 860 28.063 22.941 27.727 1.00 0.00
ATOM 2581 O HOH A 861 27.814 17.922 26.638 1.00 0.00
ATOM 2582 H1 HOH A 861 27.364 18.308 25.887 1.00 0.00
ATOM 2583 H2 HOH A 861 27.875 16.990 26.428 1.00 0.00
ATOM 2584 O HOH A 862 20.827 20.443 24.546 1.00 0.00
ATOM 2585 H1 HOH A 862 21.446 21.170 24.611 1.00 0.00
ATOM 2586 H2 HOH A 862 20.814 20.222 23.614 1.00 0.00
ATOM 2587 O HOH A 863 26.121 0.681 26.539 1.00 0.00
ATOM 2588 H1 HOH A 863 25.891 0.092 25.821 1.00 0.00
ATOM 2589 H2 HOH A 863 26.914 0.301 26.917 1.00 0.00
ATOM 2590 O HOH A 864 24.102 12.260 29.385 1.00 0.00
ATOM 2591 H1 HOH A 864 23.709 13.133 29.377 1.00 0.00
ATOM 2592 H2 HOH A 864 23.365 11.667 29.535 1.00 0.00
ATOM 2593 O HOH A 865 3.800 2.644 1.536 1.00 0.00
ATOM 2594 H1 HOH A 865 3.163 3.102 0.987 1.00 0.00
ATOM 2595 H2 HOH A 865 3.273 2.058 2.078 1.00 0.00
ATOM 2596 O HOH A 866 29.082 22.014 26.494 1.00 0.00
ATOM 2597 H1 HOH A 866 29.797 21.510 26.883 1.00 0.00
ATOM 2598 H2 HOH A 866 29.473 22.432 25.727 1.00 0.00
ATOM 2599 O HOH A 867 26.462 22.107 25.825 1.00 0.00
ATOM 2600 H1 HOH A 867 27.304 21.690 26.008 1.00 0.00
ATOM 2601 H2 HOH A 867 26.140 21.662 25.040 1.00 0.00
ATOM 2602 O HOH A 868 24.274 29.219 24.663 1.00 0.00
ATOM 2603 H1 HOH A 868 24.291 28.953 25.582 1.00 0.00
ATOM 2604 H2 HOH A 868 24.474 28.419 24.178 1.00 0.00
ATOM 2605 O HOH A 869 19.401 22.832 25.238 1.00 0.00
ATOM 2606 H1 HOH A 869 19.512 22.110 24.619 1.00 0.00
ATOM 2607 H2 HOH A 869 20.116 22.724 25.864 1.00 0.00
ATOM 2608 O HOH A 870 20.742 3.906 20.247 1.00 0.00
ATOM 2609 H1 HOH A 870 20.867 3.956 19.300 1.00 0.00
ATOM 2610 H2 HOH A 870 21.613 4.057 20.613 1.00 0.00
ATOM 2611 O HOH A 871 29.024 28.817 24.333 1.00 0.00
ATOM 2612 H1 HOH A 871 29.866 29.168 24.625 1.00 0.00
ATOM 2613 H2 HOH A 871 28.850 28.086 24.926 1.00 0.00
ATOM 2614 O HOH A 872 16.840 1.214 27.090 1.00 0.00
ATOM 2615 H1 HOH A 872 17.480 0.599 27.450 1.00 0.00
ATOM 2616 H2 HOH A 872 17.127 2.071 27.405 1.00 0.00
ATOM 2617 O HOH A 873 26.162 26.408 3.909 1.00 0.00
ATOM 2618 H1 HOH A 873 25.671 27.217 4.052 1.00 0.00
ATOM 2619 H2 HOH A 873 25.814 26.059 3.089 1.00 0.00
ATOM 2620 O HOH A 874 17.044 28.416 24.818 1.00 0.00
ATOM 2621 H1 HOH A 874 17.585 28.510 25.602 1.00 0.00
ATOM 2622 H2 HOH A 874 17.179 27.510 24.541 1.00 0.00
ATOM 2623 O HOH A 875 23.624 24.957 22.076 1.00 0.00
ATOM 2624 H1 HOH A 875 22.856 24.603 21.627 1.00 0.00
ATOM 2625 H2 HOH A 875 24.154 25.342 21.378 1.00 0.00
ATOM 2626 O HOH A 876 21.257 23.521 20.788 1.00 0.00
ATOM 2627 H1 HOH A 876 20.522 23.086 20.357 1.00 0.00
ATOM 2628 H2 HOH A 876 20.860 23.997 21.517 1.00 0.00
ATOM 2629 O HOH A 877 3.177 29.702 23.865 1.00 0.00
ATOM 2630 H1 HOH A 877 2.899 29.504 22.971 1.00 0.00
ATOM 2631 H2 HOH A 877 3.613 30.552 23.799 1.00 0.00
ATOM 2632 O HOH A 878 24.426 9.420 20.116 1.00 0.00
ATOM 2633 H1 HOH A 878 25.257 9.635 20.540 1.00 0.00
ATOM 2634 H2 HOH A 878 23.758 9.761 20.711 1.00 0.00
ATOM 2635 O HOH A 879 2.708 21.165 0.535 1.00 0.00
ATOM 2636 H1 HOH A 879 1.867 21.623 0.544 1.00 0.00
ATOM 2637 H2 HOH A 879 2.894 21.025 -0.394 1.00 0.00
ATOM 2638 O HOH A 880 18.578 26.577 19.979 1.00 0.00
ATOM 2639 H1 HOH A 880 19.401 27.010 20.205 1.00 0.00
ATOM 2640 H2 HOH A 880 17.939 26.942 20.590 1.00 0.00
ATOM 2641 O HOH A 881 23.962 1.671 23.362 1.00 0.00
ATOM 2642 H1 HOH A 881 23.088 1.950 23.637 1.00 0.00
ATOM 2643 H2 HOH A 881 24.005 0.745 23.601 1.00 0.00
ATOM 2644 O HOH A 882 28.810 16.130 29.039 1.00 0.00
ATOM 2645 H1 HOH A 882 29.419 16.859 28.924 1.00 0.00
ATOM 2646 H2 HOH A 882 29.371 15.359 29.122 1.00 0.00
ATOM 2647 O HOH A 883 23.597 20.450 6.103 1.00 0.00
ATOM 2648 H1 HOH A 883 24.459 20.051 6.222 1.00 0.00
ATOM 2649 H2 HOH A 883 23.628 20.834 5.227 1.00 0.00
ATOM 2650 O HOH A 884 21.023 21.960 17.346 1.00 0.00
ATOM 2651 H1 HOH A 884 20.645 22.065 18.220 1.00 0.00
ATOM 2652 H2 HOH A 884 21.461 22.793 17.172 1.00 0.00
ATOM 2653 O HOH A 885 29.362 6.470 21.742 1.00 0.00
ATOM 2654 H1 HOH A 885 28.973 6.175 20.919 1.00 0.00
ATOM 2655 H2 HOH A 885 29.030 5.857 22.398 1.00 0.00
ATOM 2656 O HOH A 886 5.043 20.264 23.318 1.00 0.00
ATOM 2657 H1 HOH A 886 5.437 20.810 23.998 1.00 0.00
ATOM 2658 H2 HOH A 886 4.237 19.932 23.714 1.00 0.00
ATOM 2659 O HOH A 887 24.570 27.917 29.588 1.00 0.00
ATOM 2660 H1 HOH A 887 24.932 27.072 29.322 1.00 0.00
ATOM 2661 H2 HOH A 887 25.186 28.247 30.242 1.00 0.00
ATOM 2662 O HOH A 888 22.320 0.607 0.020 1.00 0.00
ATOM 2663 H1 HOH A 888 22.853 0.330 0.765 1.00 0.00
ATOM 2664 H2 HOH A 888 22.956 0.821 -0.663 1.00 0.00
ATOM 2665 O HOH A 889 2.068 2.446 19.640 1.00 0.00
ATOM 2666 H1 HOH A 889 2.040 3.105 18.946 1.00 0.00
ATOM 2667 H2 HOH A 889 1.396 1.810 19.395 1.00 0.00
ATOM 2668 O HOH A 890 16.032 29.264 18.590 1.00 0.00
ATOM 2669 H1 HOH A 890 15.095 29.177 18.413 1.00 0.00
ATOM 2670 H2 HOH A 890 16.140 28.929 19.480 1.00 0.00
ATOM 2671 O HOH A 891 20.390 24.212 23.204 1.00 0.00
ATOM 2672 H1 HOH A 891 20.087 25.111 23.330 1.00 0.00
ATOM 2673 H2 HOH A 891 19.843 23.690 23.791 1.00 0.00
ATOM 2674 O HOH A 892 0.873 6.221 0.905 1.00 0.00
ATOM 2675 H1 HOH A 892 1.202 6.675 0.129 1.00 0.00
ATOM 2676 H2 HOH A 892 1.617 6.202 1.506 1.00 0.00
ATOM 2677 O HOH A 893 4.567 25.866 25.974 1.00 0.00
ATOM 2678 H1 HOH A 893 3.632 26.032 26.091 1.00 0.00
ATOM 2679 H2 HOH A 893 4.705 24.995 26.348 1.00 0.00
ATOM 2680 O HOH A 894 10.005 26.237 21.969 1.00 0.00
ATOM 2681 H1 HOH A 894 10.832 25.766 22.074 1.00 0.00
ATOM 2682 H2 HOH A 894 10.265 27.149 21.833 1.00 0.00
ATOM 2683 O HOH A 895 13.118 29.251 18.104 1.00 0.00
ATOM 2684 H1 HOH A 895 13.425 28.662 17.415 1.00 0.00
ATOM 2685 H2 HOH A 895 12.349 29.679 17.728 1.00 0.00
TER 2686 HOH A 895
END
wrappers/python/simtk/openmm/app/data/tip4pew.pdb 0 → 100644
View file @ 15c272fd
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/simtk/openmm/app/data/tip5p.pdb 0 → 100644
View file @ 15c272fd
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/simtk/openmm/app/modeller.py
View file @ 15c272fd
......@@ -4,11 +4,15 @@ modeller.py: Provides tools for editing molecular models
__author__ = "Peter Eastman"
__version__ = "1.0"
from simtk.openmm.app import Topology
from simtk.openmm.app import Topology, PDBFile
from simtk.openmm.vec3 import Vec3
import simtk.unit as unit
from simtk.openmm import NonbondedForce
from simtk.unit import nanometer, molar, elementary_charge, amu, gram, liter, sqrt, is_quantity
import element as elem
import copy
import os
import random
from copy import deepcopy
from math import ceil, floor
class Modeller(object):
"""Modeller provides tools for editing molecular models, such as adding water or missing hydrogens.
......@@ -27,8 +31,8 @@ class Modeller(object):
- positions (list) the initial atomic positions
"""
self.topology = topology
if not unit.is_quantity(positions):
positions = positions*unit.nanometers
if not is_quantity(positions):
positions = positions*nanometers
self.positions = positions
def getTopology(self):
......@@ -42,9 +46,9 @@ class Modeller(object):
def deleteWater(self):
"""Delete all water molecules from the model."""
newTopology = Topology()
newTopology.setUnitCellDimensions(copy.deepcopy(self.topology.getUnitCellDimensions()))
newTopology.setUnitCellDimensions(deepcopy(self.topology.getUnitCellDimensions()))
newAtoms = {}
newPositions = []*unit.nanometer
newPositions = []*nanometer
for chain in self.topology.chains():
newChain = newTopology.addChain()
for residue in chain.residues():
......@@ -53,7 +57,7 @@ class Modeller(object):
for atom in residue.atoms():
newAtom = newTopology.addAtom(atom.name, atom.element, newResidue)
newAtoms[atom] = newAtom
newPositions.append(copy.deepcopy(self.positions[atom.index]))
newPositions.append(deepcopy(self.positions[atom.index]))
for bond in self.topology.bonds():
if bond[0] in newAtoms and bond[1] in newAtoms:
newTopology.addBond(newAtoms[bond[0]], newAtoms[bond[1]])
......@@ -75,9 +79,9 @@ class Modeller(object):
else:
raise ValueError('Unknown water model: %s' % model)
newTopology = Topology()
newTopology.setUnitCellDimensions(copy.deepcopy(self.topology.getUnitCellDimensions()))
newTopology.setUnitCellDimensions(deepcopy(self.topology.getUnitCellDimensions()))
newAtoms = {}
newPositions = []*unit.nanometer
newPositions = []*nanometer
for chain in self.topology.chains():
newChain = newTopology.addChain()
for residue in chain.residues():
......@@ -94,9 +98,9 @@ class Modeller(object):
newAtoms[oatom[0]] = o
newAtoms[hatoms[0]] = h1
newAtoms[hatoms[1]] = h2
po = copy.deepcopy(self.positions[oatom[0].index])
ph1 = copy.deepcopy(self.positions[hatoms[0].index])
ph2 = copy.deepcopy(self.positions[hatoms[1].index])
po = deepcopy(self.positions[oatom[0].index])
ph1 = deepcopy(self.positions[hatoms[0].index])
ph2 = deepcopy(self.positions[hatoms[1].index])
newPositions.append(po)
newPositions.append(ph1)
newPositions.append(ph2)
......@@ -109,19 +113,243 @@ class Modeller(object):
elif sites == 5:
newTopology.addAtom('M1', None, newResidue)
newTopology.addAtom('M2', None, newResidue)
v1 = (ph1-po).value_in_unit(unit.nanometer)
v2 = (ph2-po).value_in_unit(unit.nanometer)
v1 = (ph1-po).value_in_unit(nanometer)
v2 = (ph2-po).value_in_unit(nanometer)
cross = Vec3(v1[1]*v2[2]-v1[2]*v2[1], v1[2]*v2[0]-v1[0]*v2[2], v1[0]*v2[1]-v1[1]*v2[0])
newPositions.append(po - (0.34490826*v1 - 0.34490826*v2 - 6.4437903*cross)*unit.nanometer)
newPositions.append(po - (0.34490826*v1 - 0.34490826*v2 + 6.4437903*cross)*unit.nanometer)
newPositions.append(po - (0.34490826*v1 - 0.34490826*v2 - 6.4437903*cross)*nanometer)
newPositions.append(po - (0.34490826*v1 - 0.34490826*v2 + 6.4437903*cross)*nanometer)
else:
# Just copy the residue over.
for atom in residue.atoms():
newAtom = newTopology.addAtom(atom.name, atom.element, newResidue)
newAtoms[atom] = newAtom
newPositions.append(copy.deepcopy(self.positions[atom.index]))
newPositions.append(deepcopy(self.positions[atom.index]))
for bond in self.topology.bonds():
if bond[0] in newAtoms and bond[1] in newAtoms:
newTopology.addBond(newAtoms[bond[0]], newAtoms[bond[1]])
self.topology = newTopology
self.positions = newPositions
def addSolvent(self, forcefield, model='tip3p', boxSize=None, padding=None, positiveIon='Na+', negativeIon='Cl-', ionicStrength=0*molar):
"""Add solvent (both water and ions) to the model to fill a rectangular box.
The algorithm works as follows:
1. Water molecules are added to fill the box.
2. Water molecules are removed if their distance to any solute atom is less than the sum of their van der Waals radii.
3. If the solute is charged, enough positive or negative ions are added to neutralize it. Each ion is added by
randomly selecting a water molecule and replacing it with the ion.
4. Ion pairs are added to give the requested total ionic strength.
The box size can be specified in three ways. First, you can explicitly give a box size to use. Alternatively, you can
give a padding distance. The largest dimension of the solute (along the x, y, or z axis) is determined, and a cubic
box of size (largest dimension)+2*padding is used. Finally, if neither a box size nor a padding distance is specified,
the existing Topology's unit cell dimensions are used.
Parameters:
- forcefield (ForceField) the ForceField to use for determining van der Waals radii and atomic charges
- model (string='tip3p') the water model to use. Supported values are 'tip3p', 'tip4pew', and 'tip5p'.
- boxSize (Vec3=None) the size of the box to fill with water
- padding (distance=None) the padding distance to use
- positiveIon (string='Na+') the type of positive ion to add. Allowed values are 'Cs+', 'K+', 'Li+', 'Na+', and 'Rb+'
- negativeIon (string='Cl-') the type of negative ion to add. Allowed values are 'Cl-', 'Br-', 'F-', and 'I-'. Be aware
that not all force fields support all ion types.
- ionicString (concentration=0*molar) the total concentration of ions (both positive and negative) to add. This
does not include ions that are added to neutralize the system.
"""
# Pick a unit cell size.
if boxSize is not None:
box = boxSize
elif padding is not None:
maxSize = max(max((pos[i] for pos in self.positions))-min((pos[i] for pos in self.positions)) for i in range(3))
box = (maxSize+2*padding)*Vec3(1, 1, 1)
else:
box = topology.getUnitCellDimensions()
if box is None:
raise ValueError('Neither the box size nor padding was specified, and the Topology does not define unit cell dimensions')
box = box.value_in_unit(nanometer)
invBox = Vec3(1.0/box[0], 1.0/box[1], 1.0/box[2])
# Identify the ion types.
posIonElements = {'Cs+':elem.cesium, 'K+':elem.potassium, 'Li+':elem.lithium, 'Na+':elem.sodium, 'Rb+':elem.rubidium}
negIonElements = {'Cl-':elem.chlorine, 'Br-':elem.bromine, 'F-':elem.fluorine, 'I-':elem.iodine}
if positiveIon not in posIonElements:
raise ValueError('Illegal value for positive ion: %s' % positiveIon)
if negativeIon not in negIonElements:
raise ValueError('Illegal value for negative ion: %s' % negativeIon)
positiveElement = posIonElements[positiveIon]
negativeElement = negIonElements[negativeIon]
# Load the pre-equilibrated water box.
vdwRadiusPerSigma = 0.5612310241546864907
if model == 'tip3p':
waterRadius = 0.31507524065751241*vdwRadiusPerSigma
elif model == 'tip4pew':
waterRadius = 0.315365*vdwRadiusPerSigma
elif model == 'tip5p':
waterRadius = 0.312*vdwRadiusPerSigma
else:
raise ValueError('Unknown water model: %s' % model)
pdb = PDBFile(os.path.join(os.path.dirname(__file__), 'data', model+'.pdb'))
pdbTopology = pdb.getTopology()
pdbPositions = pdb.getPositions().value_in_unit(nanometer)
pdbResidues = list(pdbTopology.residues())
pdbBoxSize = pdbTopology.getUnitCellDimensions().value_in_unit(nanometer)
# Have the ForceField build a System for the solute from which we can determine van der Waals radii.
system = forcefield.createSystem(self.topology)
nonbonded = None
for i in range(system.getNumForces()):
if isinstance(system.getForce(i), NonbondedForce):
nonbonded = system.getForce(i)
if nonbonded is None:
raise ValueError('The ForceField does not specify a NonbondedForce')
cutoff = [nonbonded.getParticleParameters(i)[1].value_in_unit(nanometer)*vdwRadiusPerSigma+waterRadius for i in range(system.getNumParticles())]
waterCutoff = 2*waterRadius
maxCutoff = max(waterCutoff, max(cutoff))
# Copy the solute over.
newTopology = Topology()
newTopology.setUnitCellDimensions(box)
newAtoms = {}
newPositions = []*nanometer
for chain in self.topology.chains():
newChain = newTopology.addChain()
for residue in chain.residues():
newResidue = newTopology.addResidue(residue.name, newChain)
for atom in residue.atoms():
newAtom = newTopology.addAtom(atom.name, atom.element, newResidue)
newAtoms[atom] = newAtom
newPositions.append(deepcopy(self.positions[atom.index]))
for bond in self.topology.bonds():
if bond[0] in newAtoms and bond[1] in newAtoms:
newTopology.addBond(newAtoms[bond[0]], newAtoms[bond[1]])
# Sort the solute atoms into cells for fast lookup.
positions = self.positions.value_in_unit(nanometer)
cells = {}
numCells = tuple((int(floor(box[i]/maxCutoff)) for i in range(3)))
cellSize = tuple((box[i]/numCells[i] for i in range(3)))
for i in range(len(positions)):
cell = tuple((int(floor(positions[i][j]/cellSize[j]))%numCells[j] for j in range(3)))
if cell in cells:
cells[cell].append(i)
else:
cells[cell] = [i]
# Create a generator that loops over atoms close to a position.
def neighbors(pos):
centralCell = tuple((int(floor(pos[i]/cellSize[i])) for i in range(3)))
offsets = (-1, 0, 1)
for i in offsets:
for j in offsets:
for k in offsets:
cell = ((centralCell[0]+i+numCells[0])%numCells[0], (centralCell[1]+j+numCells[1])%numCells[1], (centralCell[2]+k+numCells[2])%numCells[2])
if cell in cells:
for atom in cells[cell]:
yield atom
# Define a function to compute the distance between two points, taking periodic boundary conditions into account.
def periodicDistance(pos1, pos2):
delta = pos1-pos2
delta = [delta[i]-floor(delta[i]*invBox[i]+0.5)*box[i] for i in range(3)]
return sqrt(delta[0]*delta[0]+delta[1]*delta[1]+delta[2]*delta[2])
# Find the list of water molecules to add.
newChain = newTopology.addChain()
center = [(max((pos[i] for pos in positions))+min((pos[i] for pos in positions)))/2 for i in range(3)]
center = Vec3(center[0], center[1], center[2])
numBoxes = [int(ceil(box[i]/pdbBoxSize[i])) for i in range(3)]
addedWaters = []
for boxx in range(numBoxes[0]):
for boxy in range(numBoxes[1]):
for boxz in range(numBoxes[2]):
offset = Vec3(boxx*pdbBoxSize[0], boxy*pdbBoxSize[1], boxz*pdbBoxSize[2])
for residue in pdbResidues:
oxygen = [atom for atom in residue.atoms() if atom.element == elem.oxygen][0]
atomPos = pdbPositions[oxygen.index]+offset
if not any((atomPos[i] > box[i] for i in range(3))):
# This molecule is inside the box, so see how close to it is to the solute.
atomPos += center-box/2
for i in neighbors(atomPos):
if periodicDistance(atomPos, positions[i]) < cutoff[i]:
break
else:
# Record this water molecule as one to add.
addedWaters.append((residue.index, atomPos))
# There could be clashes between water molecules at the box edges. Find ones to remove.
upperCutoff = center+box/2-Vec3(waterCutoff, waterCutoff, waterCutoff)
lowerCutoff = center-box/2+Vec3(waterCutoff, waterCutoff, waterCutoff)
lowerSkinPositions = [pos for index, pos in addedWaters if pos[0] < lowerCutoff[0] or pos[1] < lowerCutoff[1] or pos[2] < lowerCutoff[2]]
filteredWaters = []
cells = {}
for i in range(len(lowerSkinPositions)):
cell = tuple((int(floor(lowerSkinPositions[i][j]/cellSize[j]))%numCells[j] for j in range(3)))
if cell in cells:
cells[cell].append(i)
else:
cells[cell] = [i]
for entry in addedWaters:
pos = entry[1]
if pos[0] < upperCutoff[0] and pos[1] < upperCutoff[1] and pos[2] < upperCutoff[2]:
filteredWaters.append(entry)
else:
if not any((periodicDistance(lowerSkinPositions[i], pos) < waterCutoff for i in neighbors(pos))):
filteredWaters.append(entry)
addedWaters = filteredWaters
# Add ions to neutralize the system.
totalCharge = int(sum((nonbonded.getParticleParameters(i)[0].value_in_unit(elementary_charge) for i in range(system.getNumParticles()))))
if abs(totalCharge) > len(addedWaters):
raise Exception('Cannot neutralize the system because the charge is greater than the number of available positions for ions')
def addIon(element):
# Replace a water by an ion.
index = random.randint(0, len(addedWaters)-1)
newResidue = newTopology.addResidue(element.symbol.upper(), newChain)
newTopology.addAtom(element.symbol, element, newResidue)
newPositions.append(addedWaters[index][1]*nanometer)
del addedWaters[index]
for i in range(abs(totalCharge)):
addIon(positiveElement if totalCharge < 0 else negativeElement)
# Add ions based on the desired ionic strength.
numIons = len(addedWaters)*ionicStrength/(55.4*molar) # Pure water is about 55.4 molar (depending on temperature)
numPairs = int(floor(numIons/2+0.5))
for i in range(numPairs):
addIon(positiveElement)
for i in range(numPairs):
addIon(negativeElement)
# Add the water molecules.
for index, pos in addedWaters:
newResidue = newTopology.addResidue(residue.name, newChain)
residue = pdbResidues[index]
oxygen = [atom for atom in residue.atoms() if atom.element == elem.oxygen][0]
oPos = pdbPositions[oxygen.index]
molAtoms = []
for atom in residue.atoms():
molAtoms.append(newTopology.addAtom(atom.name, atom.element, newResidue))
newPositions.append((pos+pdbPositions[atom.index]-oPos)*nanometer)
for atom1 in molAtoms:
if atom1.element == elem.oxygen:
for atom2 in molAtoms:
if atom2.element == elem.hydrogen:
newTopology.addBond(atom1, atom2)
newTopology.setUnitCellDimensions(deepcopy(box)*nanometer)
self.topology = newTopology
self.positions = newPositions
wrappers/python/simtk/unit/unit_definitions.py
View file @ 15c272fd
......@@ -184,7 +184,7 @@ amus = amu = dalton
atom_mass_units = atomic_mass_unit = dalton
# Volume
liter_base_unit = ScaledUnit(1.0, decimeter**3, "liter", "l")
liter_base_unit = ScaledUnit(1.0, decimeter**3, "liter", "L")
liter = liters = litre = litres = Unit({liter_base_unit: 1.0})
define_prefixed_units(liter_base_unit, module = sys.modules[__name__])
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment