Mercurial > repos > chemteam > traj_selections_and_merge
changeset 0:f4a1e92ca3d2 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
| author | chemteam |
|---|---|
| date | Thu, 11 Mar 2021 19:54:32 +0000 |
| parents | |
| children | 8740338fdff4 |
| files | macros.xml test-data/small.dcd test-data/test.dcd test-data/test.gro test-data/test.pdb test-data/test.xtc test-data/test1.dcd traj_select_and_merge.xml |
| diffstat | 8 files changed, 3797 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Thu Mar 11 19:54:32 2021 +0000 @@ -0,0 +1,15 @@ +<macros> + <token name="@TOOL_VERSION@">1.9.5</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">mdtraj</requirement> + <yield/> + </requirements> + </xml> + <xml name="citations"> + <citations> + <citation type="doi">10.1016/j.bpj.2015.08.015</citation> + <yield/> + </citations> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test.gro Thu Mar 11 19:54:32 2021 +0000 @@ -0,0 +1,1805 @@ +Green Red Orange Magenta Azure Cyan Skyblue + 1802 + 1BGLC C1 1 -0.078 0.146 0.038 + 1BGLC H1 2 -0.078 0.140 0.149 + 1BGLC O1 3 -0.134 0.271 0.005 + 1BGLC HO1 4 -0.126 0.281 -0.090 + 1BGLC C5 5 0.116 0.007 0.033 + 1BGLC H5 6 0.115 0.003 0.145 + 1BGLC O5 7 0.055 0.130 -0.011 + 1BGLC C2 8 -0.164 0.034 -0.017 + 1BGLC H2 9 -0.161 0.039 -0.129 + 1BGLC O2 10 -0.300 0.047 0.023 + 1BGLC HO2 11 -0.356 0.073 -0.051 + 1BGLC C3 12 -0.107 -0.100 0.026 + 1BGLC H3 13 -0.107 -0.103 0.137 + 1BGLC O3 14 -0.185 -0.208 -0.022 + 1BGLC HO3 15 -0.238 -0.241 0.052 + 1BGLC C4 16 0.036 -0.109 -0.022 + 1BGLC H4 17 0.037 -0.104 -0.134 + 1BGLC O4 18 0.095 -0.232 0.016 + 1BGLC HO4 19 0.066 -0.298 -0.049 + 1BGLC C6 20 0.260 0.008 -0.013 + 1BGLC H61 21 0.311 -0.086 0.018 + 1BGLC H62 22 0.265 0.014 -0.124 + 1BGLC O6 23 0.332 0.119 0.041 + 1BGLC HO6 24 0.295 0.199 0.002 + 1TIP3 OH2 25 -0.133 -0.342 -0.676 + 1TIP3 H1 26 -0.148 -0.245 -0.676 + 1TIP3 H2 27 -0.208 -0.372 -0.730 + 2TIP3 OH2 28 -0.275 -0.419 -0.266 + 2TIP3 H1 29 -0.241 -0.468 -0.188 + 2TIP3 H2 30 -0.319 -0.492 -0.315 + 3TIP3 OH2 31 -1.049 -0.481 -0.164 + 3TIP3 H1 32 -1.046 -0.555 -0.101 + 3TIP3 H2 33 -0.955 -0.470 -0.187 + 4TIP3 OH2 34 0.092 -0.139 -0.466 + 4TIP3 H1 35 0.055 -0.219 -0.425 + 4TIP3 H2 36 0.149 -0.107 -0.396 + 5TIP3 OH2 37 -0.942 0.021 -0.347 + 5TIP3 H1 38 -0.960 -0.072 -0.374 + 5TIP3 H2 39 -0.873 0.006 -0.281 + 6TIP3 OH2 40 -1.301 -0.677 -0.764 + 6TIP3 H1 41 -1.275 -0.593 -0.725 + 6TIP3 H2 42 -1.384 -0.696 -0.715 + 7TIP3 OH2 43 -1.191 -0.445 -0.529 + 7TIP3 H1 44 -1.148 -0.530 -0.507 + 7TIP3 H2 45 -1.116 -0.384 -0.532 + 8TIP3 OH2 46 -0.185 0.403 -0.441 + 8TIP3 H1 47 -0.148 0.326 -0.489 + 8TIP3 H2 48 -0.232 0.364 -0.366 + 9TIP3 OH2 49 -0.389 -0.168 -0.219 + 9TIP3 H1 50 -0.357 -0.252 -0.259 + 9TIP3 H2 51 -0.318 -0.156 -0.153 + 10TIP3 OH2 52 0.472 -1.028 -0.166 + 10TIP3 H1 53 0.486 -0.956 -0.102 + 10TIP3 H2 54 0.532 -1.002 -0.238 + 11TIP3 OH2 55 -0.108 -0.743 -0.254 + 11TIP3 H1 56 -0.100 -0.840 -0.239 + 11TIP3 H2 57 -0.131 -0.742 -0.349 + 12TIP3 OH2 58 -0.759 -0.942 -0.512 + 12TIP3 H1 59 -0.757 -0.855 -0.558 + 12TIP3 H2 60 -0.802 -0.997 -0.581 + 13TIP3 OH2 61 0.010 -0.901 -0.684 + 13TIP3 H1 62 0.058 -0.925 -0.601 + 13TIP3 H2 63 0.082 -0.857 -0.734 + 14TIP3 OH2 64 -1.087 -0.689 -0.462 + 14TIP3 H1 65 -1.035 -0.748 -0.405 + 14TIP3 H2 66 -1.075 -0.732 -0.549 + 15TIP3 OH2 67 -0.650 -0.546 -0.465 + 15TIP3 H1 68 -0.561 -0.579 -0.442 + 15TIP3 H2 69 -0.682 -0.615 -0.526 + 16TIP3 OH2 70 0.498 -0.853 0.055 + 16TIP3 H1 71 0.422 -0.796 0.031 + 16TIP3 H2 72 0.505 -0.834 0.150 + 17TIP3 OH2 73 -0.915 -1.025 -0.087 + 17TIP3 H1 74 -0.947 -0.972 -0.162 + 17TIP3 H2 75 -0.982 -1.002 -0.018 + 18TIP3 OH2 76 -0.183 -0.080 -0.751 + 18TIP3 H1 77 -0.207 -0.087 -0.845 + 18TIP3 H2 78 -0.233 -0.001 -0.725 + 19TIP3 OH2 79 -0.639 -0.251 -0.125 + 19TIP3 H1 80 -0.695 -0.177 -0.091 + 19TIP3 H2 81 -0.559 -0.202 -0.156 + 20TIP3 OH2 82 0.144 -0.946 -0.459 + 20TIP3 H1 83 0.144 -1.031 -0.411 + 20TIP3 H2 84 0.184 -0.886 -0.393 + 21TIP3 OH2 85 -0.936 -0.870 -0.316 + 21TIP3 H1 86 -0.877 -0.811 -0.264 + 21TIP3 H2 87 -0.871 -0.906 -0.381 + 22TIP3 OH2 88 -0.801 -0.044 -0.032 + 22TIP3 H1 89 -0.792 0.054 -0.025 + 22TIP3 H2 90 -0.892 -0.055 0.000 + 23TIP3 OH2 91 -1.144 -0.119 -0.905 + 23TIP3 H1 92 -1.179 -0.069 -0.982 + 23TIP3 H2 93 -1.191 -0.079 -0.831 + 24TIP3 OH2 94 0.224 -1.098 -0.062 + 24TIP3 H1 95 0.157 -1.104 -0.133 + 24TIP3 H2 96 0.303 -1.077 -0.116 + 25TIP3 OH2 97 -0.550 -1.277 -0.423 + 25TIP3 H1 98 -0.518 -1.369 -0.407 + 25TIP3 H2 99 -0.627 -1.272 -0.363 + 26TIP3 OH2 100 -0.048 0.243 -0.631 + 26TIP3 H1 101 -0.005 0.156 -0.650 + 26TIP3 H2 102 0.034 0.299 -0.622 + 27TIP3 OH2 103 0.077 0.010 -0.696 + 27TIP3 H1 104 0.002 -0.037 -0.736 + 27TIP3 H2 105 0.093 -0.045 -0.617 + 28TIP3 OH2 106 -0.294 -0.422 -0.891 + 28TIP3 H1 107 -0.363 -0.357 -0.916 + 28TIP3 H2 108 -0.237 -0.420 -0.969 + 29TIP3 OH2 109 -0.291 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-0.336 0.454 -0.952 + 47TIP3 H2 165 -0.359 0.538 -0.828 + 48TIP3 OH2 166 -0.951 0.433 -0.639 + 48TIP3 H1 167 -0.937 0.389 -0.553 + 48TIP3 H2 168 -1.003 0.361 -0.683 + 49TIP3 OH2 169 -0.060 0.420 -1.144 + 49TIP3 H1 170 -0.004 0.348 -1.180 + 49TIP3 H2 171 -0.042 0.409 -1.048 + 50TIP3 OH2 172 -0.058 0.412 -0.868 + 50TIP3 H1 173 -0.155 0.419 -0.857 + 50TIP3 H2 174 -0.035 0.349 -0.798 + 51TIP3 OH2 175 0.214 -0.709 0.331 + 51TIP3 H1 176 0.150 -0.670 0.269 + 51TIP3 H2 177 0.215 -0.802 0.303 + 52TIP3 OH2 178 -1.058 -0.041 0.078 + 52TIP3 H1 179 -1.025 -0.079 0.162 + 52TIP3 H2 180 -1.129 -0.106 0.056 + 53TIP3 OH2 181 -0.801 -1.238 -0.231 + 53TIP3 H1 182 -0.871 -1.243 -0.300 + 53TIP3 H2 183 -0.835 -1.164 -0.178 + 54TIP3 OH2 184 -0.354 -1.218 0.172 + 54TIP3 H1 185 -0.335 -1.301 0.221 + 54TIP3 H2 186 -0.427 -1.247 0.114 + 55TIP3 OH2 187 -0.036 -0.867 0.149 + 55TIP3 H1 188 -0.093 -0.877 0.229 + 55TIP3 H2 189 -0.025 -0.770 0.144 + 56TIP3 OH2 190 0.046 -0.387 -1.288 + 56TIP3 H1 191 -0.020 -0.361 -1.356 + 56TIP3 H2 192 0.082 -0.299 -1.265 + 57TIP3 OH2 193 -0.339 -1.017 -1.189 + 57TIP3 H1 194 -0.391 -1.042 -1.110 + 57TIP3 H2 195 -0.412 -0.990 -1.248 + 58TIP3 OH2 196 -0.790 -0.705 -0.149 + 58TIP3 H1 197 -0.859 -0.702 -0.079 + 58TIP3 H2 198 -0.789 -0.612 -0.179 + 59TIP3 OH2 199 -0.785 -0.707 -0.648 + 59TIP3 H1 200 -0.882 -0.714 -0.659 + 59TIP3 H2 201 -0.757 -0.733 -0.738 + 60TIP3 OH2 202 -0.243 -0.671 -0.784 + 60TIP3 H1 203 -0.265 -0.580 -0.816 + 60TIP3 H2 204 -0.176 -0.699 -0.849 + 61TIP3 OH2 205 -0.312 -0.660 0.317 + 61TIP3 H1 206 -0.358 -0.735 0.359 + 61TIP3 H2 207 -0.230 -0.658 0.370 + 62TIP3 OH2 208 -0.149 -0.735 -0.526 + 62TIP3 H1 209 -0.191 -0.694 -0.605 + 62TIP3 H2 210 -0.100 -0.806 -0.572 + 63TIP3 OH2 211 -1.007 -0.696 0.019 + 63TIP3 H1 212 -1.002 -0.647 0.101 + 63TIP3 H2 213 -1.043 -0.782 0.049 + 64TIP3 OH2 214 -0.609 -0.916 -1.323 + 64TIP3 H1 215 -0.661 -0.958 -1.252 + 64TIP3 H2 216 -0.674 -0.853 -1.360 + 65TIP3 OH2 217 -1.298 -1.018 -0.632 + 65TIP3 H1 218 -1.262 -1.020 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0.368 + 74TIP3 H2 246 -1.046 -0.181 0.379 + 75TIP3 OH2 247 -0.407 -0.649 -0.364 + 75TIP3 H1 248 -0.352 -0.709 -0.418 + 75TIP3 H2 249 -0.441 -0.710 -0.296 + 76TIP3 OH2 250 -0.911 -1.050 -0.726 + 76TIP3 H1 251 -0.970 -1.128 -0.716 + 76TIP3 H2 252 -0.829 -1.092 -0.758 + 77TIP3 OH2 253 -0.528 -0.794 -0.160 + 77TIP3 H1 254 -0.614 -0.747 -0.148 + 77TIP3 H2 255 -0.477 -0.767 -0.082 + 78TIP3 OH2 256 -0.487 -0.230 -0.957 + 78TIP3 H1 257 -0.557 -0.277 -1.008 + 78TIP3 H2 258 -0.535 -0.211 -0.873 + 79TIP3 OH2 259 -0.071 -0.954 -1.175 + 79TIP3 H1 260 -0.166 -0.978 -1.186 + 79TIP3 H2 261 -0.077 -0.879 -1.112 + 80TIP3 OH2 262 -0.045 -0.758 -0.977 + 80TIP3 H1 263 0.043 -0.763 -0.937 + 80TIP3 H2 264 -0.044 -0.668 -1.016 + 81TIP3 OH2 265 -0.941 -0.251 -0.406 + 81TIP3 H1 266 -0.891 -0.279 -0.486 + 81TIP3 H2 267 -0.911 -0.315 -0.341 + 82TIP3 OH2 268 -0.271 -0.082 -1.009 + 82TIP3 H1 269 -0.306 0.010 -1.006 + 82TIP3 H2 270 -0.354 -0.134 -0.996 + 83TIP3 OH2 271 -1.272 -0.450 0.198 + 83TIP3 H1 272 -1.236 -0.488 0.282 + 83TIP3 H2 273 -1.347 -0.510 0.179 + 84TIP3 OH2 274 -0.523 -0.487 0.353 + 84TIP3 H1 275 -0.582 -0.511 0.280 + 84TIP3 H2 276 -0.442 -0.539 0.331 + 85TIP3 OH2 277 0.434 -0.698 -0.993 + 85TIP3 H1 278 0.398 -0.720 -1.082 + 85TIP3 H2 279 0.454 -0.604 -1.010 + 86TIP3 OH2 280 0.466 -0.137 0.269 + 86TIP3 H1 281 0.403 -0.065 0.257 + 86TIP3 H2 282 0.514 -0.139 0.184 + 87TIP3 OH2 283 0.320 0.164 -0.940 + 87TIP3 H1 284 0.253 0.096 -0.923 + 87TIP3 H2 285 0.344 0.146 -1.034 + 88TIP3 OH2 286 0.015 -0.345 -0.292 + 88TIP3 H1 287 -0.081 -0.359 -0.288 + 88TIP3 H2 288 0.044 -0.425 -0.340 + 89TIP3 OH2 289 -0.718 0.061 -0.630 + 89TIP3 H1 290 -0.690 0.085 -0.720 + 89TIP3 H2 291 -0.814 0.052 -0.640 + 90TIP3 OH2 292 -1.194 -0.447 -1.181 + 90TIP3 H1 293 -1.127 -0.400 -1.128 + 90TIP3 H2 294 -1.277 -0.414 -1.143 + 91TIP3 OH2 295 -0.626 -0.175 -0.736 + 91TIP3 H1 296 -0.644 -0.100 -0.677 + 91TIP3 H2 297 -0.683 -0.244 -0.695 + 92TIP3 OH2 298 -0.506 0.268 -0.046 + 92TIP3 H1 299 -0.442 0.331 -0.083 + 92TIP3 H2 300 -0.465 0.250 0.040 + 93TIP3 OH2 301 -0.688 0.339 -0.731 + 93TIP3 H1 302 -0.743 0.296 -0.665 + 93TIP3 H2 303 -0.600 0.328 -0.692 + 94TIP3 OH2 304 0.080 -0.111 -1.239 + 94TIP3 H1 305 0.104 -0.117 -1.143 + 94TIP3 H2 306 -0.015 -0.089 -1.235 + 95TIP3 OH2 307 0.505 0.418 -1.200 + 95TIP3 H1 308 0.568 0.484 -1.165 + 95TIP3 H2 309 0.421 0.456 -1.164 + 96TIP3 OH2 310 -1.090 -0.943 0.124 + 96TIP3 H1 311 -1.168 -0.910 0.172 + 96TIP3 H2 312 -1.072 -1.024 0.175 + 97TIP3 OH2 313 0.164 -0.180 -0.994 + 97TIP3 H1 314 0.121 -0.248 -0.939 + 97TIP3 H2 315 0.256 -0.186 -0.962 + 98TIP3 OH2 316 -1.130 0.205 -0.057 + 98TIP3 H1 317 -1.101 0.124 -0.009 + 98TIP3 H2 318 -1.108 0.273 0.009 + 99TIP3 OH2 319 -0.492 0.016 -1.308 + 99TIP3 H1 320 -0.511 -0.027 -1.393 + 99TIP3 H2 321 -0.580 0.016 -1.266 + 100TIP3 OH2 322 -0.683 0.036 -1.058 + 100TIP3 H1 323 -0.617 -0.013 -1.009 + 100TIP3 H2 324 -0.656 0.129 -1.043 + 101TIP3 OH2 325 -1.003 -0.307 -1.042 + 101TIP3 H1 326 -1.045 -0.234 -0.990 + 101TIP3 H2 327 -0.954 -0.258 -1.111 + 102TIP3 OH2 328 -0.247 -1.005 0.026 + 102TIP3 H1 329 -0.163 -0.981 0.069 + 102TIP3 H2 330 -0.279 -1.081 0.081 + 103TIP3 OH2 331 -0.122 -1.054 -0.863 + 103TIP3 H1 332 -0.128 -0.987 -0.933 + 103TIP3 H2 333 -0.080 -1.001 -0.792 + 104TIP3 OH2 334 -0.372 0.169 -1.005 + 104TIP3 H1 335 -0.456 0.220 -1.003 + 104TIP3 H2 336 -0.337 0.197 -1.092 + 105TIP3 OH2 337 -0.468 -0.825 -0.811 + 105TIP3 H1 338 -0.391 -0.765 -0.803 + 105TIP3 H2 339 -0.472 -0.858 -0.718 + 106TIP3 OH2 340 -0.359 -0.748 0.054 + 106TIP3 H1 341 -0.350 -0.724 0.148 + 106TIP3 H2 342 -0.329 -0.841 0.052 + 107TIP3 OH2 343 -0.348 -1.178 -0.761 + 107TIP3 H1 344 -0.345 -1.135 -0.674 + 107TIP3 H2 345 -0.268 -1.139 -0.802 + 108TIP3 OH2 346 -0.614 0.294 -0.995 + 108TIP3 H1 347 -0.615 0.383 -1.036 + 108TIP3 H2 348 -0.642 0.314 -0.904 + 109TIP3 OH2 349 -0.751 -1.009 -1.088 + 109TIP3 H1 350 -0.769 -0.938 -1.023 + 109TIP3 H2 351 -0.670 -1.047 -1.049 + 110TIP3 OH2 352 0.217 -0.955 0.184 + 110TIP3 H1 353 0.121 -0.937 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H1 407 -0.566 -0.607 -1.344 + 128TIP3 H2 408 -0.465 -0.566 -1.239 + 129TIP3 OH2 409 -0.219 -0.309 0.510 + 129TIP3 H1 410 -0.143 -0.363 0.488 + 129TIP3 H2 411 -0.279 -0.374 0.550 + 130TIP3 OH2 412 -0.687 -0.843 0.249 + 130TIP3 H1 413 -0.680 -0.896 0.167 + 130TIP3 H2 414 -0.709 -0.754 0.213 + 131TIP3 OH2 415 -0.662 -0.978 0.006 + 131TIP3 H1 416 -0.615 -0.928 -0.064 + 131TIP3 H2 417 -0.752 -0.987 -0.032 + 132TIP3 OH2 418 -0.558 -0.466 0.025 + 132TIP3 H1 419 -0.465 -0.473 0.003 + 132TIP3 H2 420 -0.586 -0.386 -0.024 + 133TIP3 OH2 421 -0.094 -0.678 0.496 + 133TIP3 H1 422 -0.058 -0.767 0.483 + 133TIP3 H2 423 -0.015 -0.627 0.522 + 134TIP3 OH2 424 0.064 -0.379 0.305 + 134TIP3 H1 425 0.044 -0.297 0.257 + 134TIP3 H2 426 0.163 -0.375 0.305 + 135TIP3 OH2 427 -0.846 -0.779 0.479 + 135TIP3 H1 428 -0.928 -0.830 0.468 + 135TIP3 H2 429 -0.803 -0.790 0.391 + 136TIP3 OH2 430 -0.589 -1.242 0.018 + 136TIP3 H1 431 -0.604 -1.146 0.026 + 136TIP3 H2 432 -0.614 -1.257 -0.074 + 137TIP3 OH2 433 -0.459 -0.874 0.405 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568 0.198 -1.194 -0.357 + 182TIP3 H1 569 0.265 -1.195 -0.428 + 182TIP3 H2 570 0.159 -1.283 -0.369 + 183TIP3 OH2 571 0.369 -1.225 -0.577 + 183TIP3 H1 572 0.433 -1.298 -0.576 + 183TIP3 H2 573 0.432 -1.148 -0.574 + 184TIP3 OH2 574 -1.077 -1.273 -0.678 + 184TIP3 H1 575 -1.174 -1.283 -0.669 + 184TIP3 H2 576 -1.055 -1.357 -0.723 + 185TIP3 OH2 577 -1.214 -1.279 -1.125 + 185TIP3 H1 578 -1.135 -1.224 -1.144 + 185TIP3 H2 579 -1.253 -1.230 -1.050 + 186TIP3 OH2 580 -0.628 -1.198 -0.683 + 186TIP3 H1 581 -0.539 -1.215 -0.716 + 186TIP3 H2 582 -0.618 -1.229 -0.591 + 187TIP3 OH2 583 -0.098 -1.252 -0.523 + 187TIP3 H1 584 -0.033 -1.229 -0.591 + 187TIP3 H2 585 -0.047 -1.314 -0.470 + 188TIP3 OH2 586 0.055 -1.253 -0.947 + 188TIP3 H1 587 -0.009 -1.181 -0.932 + 188TIP3 H2 588 0.070 -1.287 -0.856 + 189TIP3 OH2 589 -1.160 0.347 -0.992 + 189TIP3 H1 590 -1.251 0.314 -1.004 + 189TIP3 H2 591 -1.175 0.443 -0.999 + 190TIP3 OH2 592 -0.994 -1.126 -1.186 + 190TIP3 H1 593 -0.976 -1.101 -1.277 + 190TIP3 H2 594 -0.914 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1.042 -0.051 -0.328 + 200TIP3 OH2 622 0.631 -0.674 -0.793 + 200TIP3 H1 623 0.601 -0.586 -0.766 + 200TIP3 H2 624 0.558 -0.698 -0.853 + 201TIP3 OH2 625 0.682 -0.434 -0.513 + 201TIP3 H1 626 0.715 -0.525 -0.498 + 201TIP3 H2 627 0.763 -0.381 -0.496 + 202TIP3 OH2 628 1.069 -0.974 -0.518 + 202TIP3 H1 629 1.127 -0.909 -0.560 + 202TIP3 H2 630 1.024 -1.012 -0.595 + 203TIP3 OH2 631 0.756 -0.695 -0.451 + 203TIP3 H1 632 0.816 -0.744 -0.391 + 203TIP3 H2 633 0.791 -0.724 -0.538 + 204TIP3 OH2 634 1.179 -0.550 -0.479 + 204TIP3 H1 635 1.250 -0.593 -0.425 + 204TIP3 H2 636 1.162 -0.622 -0.543 + 205TIP3 OH2 637 0.965 -1.021 -0.085 + 205TIP3 H1 638 0.935 -0.967 -0.161 + 205TIP3 H2 639 0.895 -0.998 -0.019 + 206TIP3 OH2 640 1.200 -0.242 -0.118 + 206TIP3 H1 641 1.160 -0.170 -0.065 + 206TIP3 H2 642 1.222 -0.193 -0.200 + 207TIP3 OH2 643 0.927 -0.870 -0.313 + 207TIP3 H1 644 0.993 -0.818 -0.263 + 207TIP3 H2 645 0.984 -0.912 -0.382 + 208TIP3 OH2 646 1.082 -0.038 0.014 + 208TIP3 H1 647 1.089 0.058 -0.006 + 208TIP3 H2 648 0.986 -0.044 0.034 + 209TIP3 OH2 649 0.656 -0.077 -0.922 + 209TIP3 H1 650 0.650 -0.029 -1.007 + 209TIP3 H2 651 0.677 -0.004 -0.859 + 210TIP3 OH2 652 1.103 -0.328 -0.624 + 210TIP3 H1 653 1.086 -0.359 -0.715 + 210TIP3 H2 654 1.145 -0.407 -0.582 + 211TIP3 OH2 655 1.224 -0.074 -0.332 + 211TIP3 H1 656 1.246 -0.104 -0.422 + 211TIP3 H2 657 1.302 -0.016 -0.314 + 212TIP3 OH2 658 1.089 -0.460 -0.230 + 212TIP3 H1 659 1.137 -0.475 -0.315 + 212TIP3 H2 660 1.143 -0.387 -0.191 + 213TIP3 OH2 661 1.220 -0.021 0.252 + 213TIP3 H1 662 1.161 0.053 0.278 + 213TIP3 H2 663 1.186 -0.036 0.161 + 214TIP3 OH2 664 0.924 -0.440 0.200 + 214TIP3 H1 665 0.930 -0.349 0.236 + 214TIP3 H2 666 0.834 -0.436 0.161 + 215TIP3 OH2 667 1.033 0.176 0.287 + 215TIP3 H1 668 1.019 0.198 0.193 + 215TIP3 H2 669 0.942 0.150 0.317 + 216TIP3 OH2 670 1.024 -0.422 -0.878 + 216TIP3 H1 671 0.965 -0.356 -0.921 + 216TIP3 H2 672 0.968 -0.501 -0.880 + 217TIP3 OH2 673 0.607 -0.181 0.043 + 217TIP3 H1 674 0.564 -0.176 -0.045 + 217TIP3 H2 675 0.623 -0.278 0.053 + 218TIP3 OH2 676 0.604 0.083 -0.296 + 218TIP3 H1 677 0.698 0.072 -0.281 + 218TIP3 H2 678 0.579 0.143 -0.224 + 219TIP3 OH2 679 0.899 0.336 -0.665 + 219TIP3 H1 680 0.920 0.300 -0.576 + 219TIP3 H2 681 0.837 0.268 -0.698 + 220TIP3 OH2 682 0.822 -0.022 0.100 + 220TIP3 H1 683 0.845 -0.062 0.187 + 220TIP3 H2 684 0.743 -0.076 0.077 + 221TIP3 OH2 685 1.058 -1.247 -0.213 + 221TIP3 H1 686 1.002 -1.240 -0.293 + 221TIP3 H2 687 1.028 -1.166 -0.165 + 222TIP3 OH2 688 1.076 -0.726 -0.138 + 222TIP3 H1 689 1.009 -0.710 -0.068 + 222TIP3 H2 690 1.093 -0.636 -0.172 + 223TIP3 OH2 691 1.132 -0.744 -0.670 + 223TIP3 H1 692 1.034 -0.743 -0.666 + 223TIP3 H2 693 1.144 -0.776 -0.762 + 224TIP3 OH2 694 0.870 -0.685 0.036 + 224TIP3 H1 695 0.878 -0.652 0.127 + 224TIP3 H2 696 0.832 -0.775 0.051 + 225TIP3 OH2 697 1.216 -0.886 -1.264 + 225TIP3 H1 698 1.187 -0.960 -1.207 + 225TIP3 H2 699 1.158 -0.896 -1.340 + 226TIP3 OH2 700 0.544 -1.023 -0.578 + 226TIP3 H1 701 0.591 -1.014 -0.493 + 226TIP3 H2 702 0.579 -0.950 -0.629 + 227TIP3 OH2 703 0.613 -0.912 -1.038 + 227TIP3 H1 704 0.684 -0.870 -1.091 + 227TIP3 H2 705 0.557 -0.835 -1.019 + 228TIP3 OH2 706 0.861 -0.781 -0.688 + 228TIP3 H1 707 0.783 -0.749 -0.740 + 228TIP3 H2 708 0.867 -0.875 -0.715 + 229TIP3 OH2 709 1.191 -0.790 -0.931 + 229TIP3 H1 710 1.287 -0.771 -0.923 + 229TIP3 H2 711 1.166 -0.729 -1.003 + 230TIP3 OH2 712 1.114 -0.652 -1.158 + 230TIP3 H1 713 1.023 -0.657 -1.189 + 230TIP3 H2 714 1.158 -0.720 -1.214 + 231TIP3 OH2 715 0.899 -0.195 0.331 + 231TIP3 H1 716 0.964 -0.203 0.403 + 231TIP3 H2 717 0.819 -0.171 0.381 + 232TIP3 OH2 718 0.930 -1.043 -0.752 + 232TIP3 H1 719 0.890 -1.129 -0.728 + 232TIP3 H2 720 0.965 -1.062 -0.840 + 233TIP3 OH2 721 0.910 -0.300 -0.426 + 233TIP3 H1 722 0.975 -0.301 -0.499 + 233TIP3 H2 723 0.956 -0.350 -0.357 + 234TIP3 OH2 724 0.650 -0.444 0.135 + 234TIP3 H1 725 0.634 -0.473 0.227 + 234TIP3 H2 726 0.577 -0.490 0.091 + 235TIP3 OH2 727 1.152 0.102 -0.684 + 235TIP3 H1 728 1.161 0.186 -0.732 + 235TIP3 H2 729 1.068 0.114 -0.639 + 236TIP3 OH2 730 0.743 -0.476 -1.154 + 236TIP3 H1 731 0.789 -0.403 -1.108 + 236TIP3 H2 732 0.653 -0.467 -1.116 + 237TIP3 OH2 733 1.286 -0.120 -0.592 + 237TIP3 H1 734 1.239 -0.041 -0.627 + 237TIP3 H2 735 1.222 -0.192 -0.612 + 238TIP3 OH2 736 1.148 0.370 -0.777 + 238TIP3 H1 737 1.056 0.372 -0.746 + 238TIP3 H2 738 1.186 0.446 -0.728 + 239TIP3 OH2 739 0.762 -0.941 0.080 + 239TIP3 H1 740 0.667 -0.922 0.066 + 239TIP3 H2 741 0.759 -1.009 0.150 + 240TIP3 OH2 742 0.766 0.218 -0.074 + 240TIP3 H1 743 0.789 0.136 -0.027 + 240TIP3 H2 744 0.771 0.284 -0.003 + 241TIP3 OH2 745 1.332 0.106 -1.395 + 241TIP3 H1 746 1.316 0.010 -1.396 + 241TIP3 H2 747 1.316 0.129 -1.302 + 242TIP3 OH2 748 1.208 0.054 -1.094 + 242TIP3 H1 749 1.296 0.013 -1.087 + 242TIP3 H2 750 1.226 0.143 -1.057 + 243TIP3 OH2 751 0.849 -0.256 -1.009 + 243TIP3 H1 752 0.779 -0.203 -0.964 + 243TIP3 H2 753 0.897 -0.184 -1.055 + 244TIP3 OH2 754 1.270 0.307 -1.016 + 244TIP3 H1 755 1.255 0.382 -1.077 + 244TIP3 H2 756 1.221 0.336 -0.935 + 245TIP3 OH2 757 1.119 -1.034 -1.043 + 245TIP3 H1 758 1.129 -0.950 -0.994 + 245TIP3 H2 759 1.198 -1.082 -1.010 + 246TIP3 OH2 760 0.944 -0.016 -1.145 + 246TIP3 H1 761 1.029 0.022 -1.114 + 246TIP3 H2 762 0.980 -0.087 -1.202 + 247TIP3 OH2 763 0.777 -0.753 -1.204 + 247TIP3 H1 764 0.772 -0.656 -1.195 + 247TIP3 H2 765 0.794 -0.764 -1.299 + 248TIP3 OH2 766 0.849 -1.237 -0.408 + 248TIP3 H1 767 0.854 -1.244 -0.505 + 248TIP3 H2 768 0.808 -1.324 -0.388 + 249TIP3 OH2 769 0.711 0.155 -0.768 + 249TIP3 H1 770 0.649 0.194 -0.704 + 249TIP3 H2 771 0.700 0.216 -0.846 + 250TIP3 OH2 772 0.684 0.449 0.388 + 250TIP3 H1 773 0.743 0.412 0.458 + 250TIP3 H2 774 0.638 0.367 0.359 + 251TIP3 OH2 775 1.104 0.309 0.517 + 251TIP3 H1 776 1.182 0.256 0.542 + 251TIP3 H2 777 1.085 0.269 0.430 + 252TIP3 OH2 778 0.652 -0.189 0.466 + 252TIP3 H1 779 0.661 -0.286 0.452 + 252TIP3 H2 780 0.579 -0.168 0.404 + 253TIP3 OH2 781 1.067 -0.230 -1.250 + 253TIP3 H1 782 1.120 -0.290 -1.195 + 253TIP3 H2 783 1.135 -0.204 -1.317 + 254TIP3 OH2 784 1.271 -0.263 0.355 + 254TIP3 H1 785 1.251 -0.181 0.304 + 254TIP3 H2 786 1.310 -0.320 0.287 + 255TIP3 OH2 787 0.726 -0.451 0.428 + 255TIP3 H1 788 0.816 -0.461 0.394 + 255TIP3 H2 789 0.739 -0.465 0.524 + 256TIP3 OH2 790 1.215 -0.406 -1.089 + 256TIP3 H1 791 1.167 -0.400 -1.004 + 256TIP3 H2 792 1.189 -0.496 -1.118 + 257TIP3 OH2 793 1.174 -0.550 0.130 + 257TIP3 H1 794 1.089 -0.509 0.156 + 257TIP3 H2 795 1.178 -0.529 0.036 + 258TIP3 OH2 796 1.117 -0.807 0.221 + 258TIP3 H1 797 1.163 -0.869 0.162 + 258TIP3 H2 798 1.153 -0.722 0.189 + 259TIP3 OH2 799 1.217 -0.956 -0.001 + 259TIP3 H1 800 1.239 -0.888 -0.067 + 259TIP3 H2 801 1.125 -0.977 -0.027 + 260TIP3 OH2 802 1.033 -0.782 0.475 + 260TIP3 H1 803 0.952 -0.836 0.466 + 260TIP3 H2 804 1.064 -0.781 0.382 + 261TIP3 OH2 805 1.256 -1.235 -0.006 + 261TIP3 H1 806 1.270 -1.139 0.002 + 261TIP3 H2 807 1.206 -1.240 -0.089 + 262TIP3 OH2 808 0.808 -0.946 0.469 + 262TIP3 H1 809 0.807 -1.020 0.403 + 262TIP3 H2 810 0.830 -0.997 0.550 + 263TIP3 OH2 811 1.286 0.537 -1.173 + 263TIP3 H1 812 1.368 0.567 -1.127 + 263TIP3 H2 813 1.230 0.614 -1.165 + 264TIP3 OH2 814 0.678 0.020 -1.188 + 264TIP3 H1 815 0.775 0.023 -1.173 + 264TIP3 H2 816 0.673 -0.035 -1.266 + 265TIP3 OH2 817 0.556 0.493 -0.664 + 265TIP3 H1 818 0.494 0.464 -0.734 + 265TIP3 H2 819 0.567 0.409 -0.614 + 266TIP3 OH2 820 0.612 0.262 -0.525 + 266TIP3 H1 821 0.581 0.181 -0.480 + 266TIP3 H2 822 0.657 0.306 -0.451 + 267TIP3 OH2 823 0.595 -0.396 -0.257 + 267TIP3 H1 824 0.616 -0.407 -0.352 + 267TIP3 H2 825 0.682 -0.420 -0.218 + 268TIP3 OH2 826 0.584 -0.841 0.339 + 268TIP3 H1 827 0.666 -0.866 0.384 + 268TIP3 H2 828 0.531 -0.923 0.349 + 269TIP3 OH2 829 0.693 -1.015 -0.350 + 269TIP3 H1 830 0.742 -1.100 -0.364 + 269TIP3 H2 831 0.769 -0.956 -0.332 + 270TIP3 OH2 832 0.525 -0.722 -0.296 + 270TIP3 H1 833 0.597 -0.724 -0.362 + 270TIP3 H2 834 0.557 -0.654 -0.236 + 271TIP3 OH2 835 0.572 -1.143 -0.887 + 271TIP3 H1 836 0.483 -1.120 -0.854 + 271TIP3 H2 837 0.599 -1.057 -0.926 + 272TIP3 OH2 838 0.533 -1.288 -0.101 + 272TIP3 H1 839 0.506 -1.278 -0.009 + 272TIP3 H2 840 0.519 -1.197 -0.136 + 273TIP3 OH2 841 0.793 0.114 0.403 + 273TIP3 H1 842 0.701 0.140 0.380 + 273TIP3 H2 843 0.789 0.117 0.500 + 274TIP3 OH2 844 1.109 0.234 0.017 + 274TIP3 H1 845 1.084 0.322 -0.017 + 274TIP3 H2 846 1.199 0.251 0.045 + 275TIP3 OH2 847 0.815 0.537 0.032 + 275TIP3 H1 848 0.728 0.565 -0.004 + 275TIP3 H2 849 0.817 0.587 0.115 + 276TIP3 OH2 850 1.077 0.495 -0.052 + 276TIP3 H1 851 0.985 0.514 -0.022 + 276TIP3 H2 852 1.077 0.544 -0.137 + 277TIP3 OH2 853 0.763 0.367 -0.310 + 277TIP3 H1 854 0.770 0.323 -0.222 + 277TIP3 H2 855 0.841 0.327 -0.354 + 278TIP3 OH2 856 0.972 0.232 -0.423 + 278TIP3 H1 857 0.961 0.139 -0.392 + 278TIP3 H2 858 1.064 0.250 -0.394 + 279TIP3 OH2 859 1.232 0.278 -0.335 + 279TIP3 H1 860 1.291 0.205 -0.306 + 279TIP3 H2 861 1.247 0.344 -0.266 + 280TIP3 OH2 862 0.845 -1.293 -0.678 + 280TIP3 H1 863 0.763 -1.328 -0.720 + 280TIP3 H2 864 0.902 -1.372 -0.684 + 281TIP3 OH2 865 0.678 -1.292 -1.105 + 281TIP3 H1 866 0.752 -1.231 -1.126 + 281TIP3 H2 867 0.630 -1.238 -1.039 + 282TIP3 OH2 868 1.315 -1.275 -0.623 + 282TIP3 H1 869 1.334 -1.178 -0.621 + 282TIP3 H2 870 1.235 -1.280 -0.570 + 283TIP3 OH2 871 0.678 0.326 -0.975 + 283TIP3 H1 872 0.610 0.307 -1.041 + 283TIP3 H2 873 0.678 0.423 -0.978 + 284TIP3 OH2 874 0.885 -1.129 -1.160 + 284TIP3 H1 875 0.907 -1.128 -1.253 + 284TIP3 H2 876 0.968 -1.098 -1.117 + 285TIP3 OH2 877 0.804 -1.163 0.301 + 285TIP3 H1 878 0.729 -1.216 0.329 + 285TIP3 H2 879 0.877 -1.209 0.347 + 286TIP3 OH2 880 0.994 -1.296 0.460 + 286TIP3 H1 881 1.087 -1.294 0.435 + 286TIP3 H2 882 0.980 -1.393 0.465 + 287TIP3 OH2 883 0.862 0.356 -1.216 + 287TIP3 H1 884 0.822 0.432 -1.170 + 287TIP3 H2 885 0.863 0.290 -1.145 + 288TIP3 OH2 886 -1.337 1.202 -0.767 + 288TIP3 H1 887 -1.369 1.284 -0.721 + 288TIP3 H2 888 -1.360 1.134 -0.701 + 289TIP3 OH2 889 0.475 0.844 -0.161 + 289TIP3 H1 890 0.495 0.922 -0.104 + 289TIP3 H2 891 0.534 0.862 -0.237 + 290TIP3 OH2 892 -0.137 1.134 -0.264 + 290TIP3 H1 893 -0.118 1.039 -0.255 + 290TIP3 H2 894 -0.140 1.142 -0.361 + 291TIP3 OH2 895 -0.728 0.950 -0.501 + 291TIP3 H1 896 -0.748 1.036 -0.546 + 291TIP3 H2 897 -0.785 0.890 -0.550 + 292TIP3 OH2 898 0.001 0.955 -0.694 + 292TIP3 H1 899 0.043 0.933 -0.608 + 292TIP3 H2 900 0.073 1.002 -0.740 + 293TIP3 OH2 901 -1.104 1.190 -0.435 + 293TIP3 H1 902 -1.039 1.128 -0.394 + 293TIP3 H2 903 -1.109 1.156 -0.525 + 294TIP3 OH2 904 0.510 1.025 0.042 + 294TIP3 H1 905 0.437 1.086 0.019 + 294TIP3 H2 906 0.526 1.049 0.135 + 295TIP3 OH2 907 -0.920 0.849 -0.102 + 295TIP3 H1 908 -0.942 0.924 -0.161 + 295TIP3 H2 909 -0.989 0.858 -0.033 + 296TIP3 OH2 910 0.094 0.937 -0.440 + 296TIP3 H1 911 0.033 0.902 -0.371 + 296TIP3 H2 912 0.164 0.978 -0.385 + 297TIP3 OH2 913 -0.911 1.036 -0.309 + 297TIP3 H1 914 -0.862 1.097 -0.250 + 297TIP3 H2 915 -0.839 1.004 -0.366 + 298TIP3 OH2 916 0.224 0.799 -0.060 + 298TIP3 H1 917 0.156 0.819 -0.126 + 298TIP3 H2 918 0.307 0.810 -0.112 + 299TIP3 OH2 919 -0.595 0.551 -0.397 + 299TIP3 H1 920 -0.605 0.458 -0.367 + 299TIP3 H2 921 -0.668 0.594 -0.347 + 300TIP3 OH2 922 -0.330 1.286 -1.251 + 300TIP3 H1 923 -0.282 1.334 -1.183 + 300TIP3 H2 924 -0.263 1.225 -1.285 + 301TIP3 OH2 925 0.094 1.336 0.111 + 301TIP3 H1 926 0.059 1.421 0.140 + 301TIP3 H2 927 0.015 1.299 0.065 + 302TIP3 OH2 928 0.315 0.567 -1.070 + 302TIP3 H1 929 0.227 0.592 -1.035 + 302TIP3 H2 930 0.347 0.653 -1.105 + 303TIP3 OH2 931 0.223 1.177 0.308 + 303TIP3 H1 932 0.163 1.216 0.242 + 303TIP3 H2 933 0.224 1.083 0.280 + 304TIP3 OH2 934 -0.817 0.652 -0.269 + 304TIP3 H1 935 -0.900 0.646 -0.321 + 304TIP3 H2 936 -0.837 0.732 -0.215 + 305TIP3 OH2 937 -0.323 0.620 0.048 + 305TIP3 H1 938 -0.276 0.573 0.121 + 305TIP3 H2 939 -0.416 0.612 0.076 + 306TIP3 OH2 940 -0.035 1.029 0.160 + 306TIP3 H1 941 -0.096 1.016 0.236 + 306TIP3 H2 942 -0.080 1.098 0.107 + 307TIP3 OH2 943 -0.342 0.897 -1.197 + 307TIP3 H1 944 -0.397 0.871 -1.121 + 307TIP3 H2 945 -0.415 0.909 -1.261 + 308TIP3 OH2 946 -0.777 1.201 -0.139 + 308TIP3 H1 947 -0.848 1.186 -0.072 + 308TIP3 H2 948 -0.792 1.294 -0.165 + 309TIP3 OH2 949 -0.822 1.153 -0.648 + 309TIP3 H1 950 -0.916 1.161 -0.675 + 309TIP3 H2 951 -0.780 1.146 -0.736 + 310TIP3 OH2 952 -0.243 1.226 -0.778 + 310TIP3 H1 953 -0.266 1.321 -0.784 + 310TIP3 H2 954 -0.172 1.216 -0.844 + 311TIP3 OH2 955 -0.308 1.248 0.309 + 311TIP3 H1 956 -0.371 1.186 0.353 + 311TIP3 H2 957 -0.233 1.242 0.370 + 312TIP3 OH2 958 -0.141 1.128 -0.535 + 312TIP3 H1 959 -0.193 1.174 -0.605 + 312TIP3 H2 960 -0.101 1.057 -0.590 + 313TIP3 OH2 961 -0.986 1.126 0.022 + 313TIP3 H1 962 -0.999 1.184 0.098 + 313TIP3 H2 963 -1.034 1.046 0.050 + 314TIP3 OH2 964 -0.606 0.933 -1.289 + 314TIP3 H1 965 -0.669 0.907 -1.219 + 314TIP3 H2 966 -0.661 0.991 -1.344 + 315TIP3 OH2 967 -1.346 0.968 -0.611 + 315TIP3 H1 968 -1.292 0.945 -0.532 + 315TIP3 H2 969 -1.306 0.909 -0.677 + 316TIP3 OH2 970 -1.238 0.996 -1.020 + 316TIP3 H1 971 -1.185 1.041 -1.091 + 316TIP3 H2 972 -1.323 1.040 -1.032 + 317TIP3 OH2 973 -0.126 1.230 -0.008 + 317TIP3 H1 974 -0.121 1.204 -0.103 + 317TIP3 H2 975 -0.222 1.228 0.005 + 318TIP3 OH2 976 -0.467 0.900 -0.580 + 318TIP3 H1 977 -0.552 0.920 -0.535 + 318TIP3 H2 978 -0.411 0.876 -0.503 + 319TIP3 OH2 979 -1.072 1.150 -0.761 + 319TIP3 H1 980 -1.168 1.164 -0.770 + 319TIP3 H2 981 -1.053 1.105 -0.844 + 320TIP3 OH2 982 -0.727 1.086 -0.900 + 320TIP3 H1 983 -0.631 1.090 -0.880 + 320TIP3 H2 984 -0.733 1.139 -0.983 + 321TIP3 OH2 985 -0.088 0.862 -0.241 + 321TIP3 H1 986 -0.133 0.861 -0.154 + 321TIP3 H2 987 -0.156 0.818 -0.296 + 322TIP3 OH2 988 -0.760 1.206 -1.139 + 322TIP3 H1 989 -0.831 1.190 -1.201 + 322TIP3 H2 990 -0.703 1.268 -1.189 + 323TIP3 OH2 991 -0.447 1.177 -0.365 + 323TIP3 H1 992 -0.356 1.145 -0.371 + 323TIP3 H2 993 -0.483 1.119 -0.295 + 324TIP3 OH2 994 -0.549 1.055 -0.141 + 324TIP3 H1 995 -0.624 1.118 -0.136 + 324TIP3 H2 996 -0.488 1.088 -0.071 + 325TIP3 OH2 997 -0.083 0.928 -1.090 + 325TIP3 H1 998 -0.163 0.912 -1.145 + 325TIP3 H2 999 -0.092 1.022 -1.067 + 326TIP3 OH2 1000 -0.035 1.189 -0.970 + 326TIP3 H1 1001 0.046 1.146 -0.937 + 326TIP3 H2 1002 -0.001 1.279 -0.989 + 327TIP3 OH2 1003 0.427 1.178 -1.001 + 327TIP3 H1 1004 0.405 1.155 -1.096 + 327TIP3 H2 1005 0.398 1.272 -1.003 + 328TIP3 OH2 1006 -1.105 0.896 0.117 + 328TIP3 H1 1007 -1.174 0.940 0.171 + 328TIP3 H2 1008 -1.092 0.814 0.170 + 329TIP3 OH2 1009 -0.217 0.871 0.004 + 329TIP3 H1 1010 -0.150 0.877 0.073 + 329TIP3 H2 1011 -0.257 0.783 0.021 + 330TIP3 OH2 1012 -0.144 0.793 -0.857 + 330TIP3 H1 1013 -0.125 0.838 -0.942 + 330TIP3 H2 1014 -0.098 0.853 -0.793 + 331TIP3 OH2 1015 -0.463 1.061 -0.807 + 331TIP3 H1 1016 -0.387 1.122 -0.799 + 331TIP3 H2 1017 -0.462 1.019 -0.719 + 332TIP3 OH2 1018 -0.371 1.117 0.058 + 332TIP3 H1 1019 -0.356 1.144 0.151 + 332TIP3 H2 1020 -0.326 1.030 0.053 + 333TIP3 OH2 1021 -0.391 0.715 -0.768 + 333TIP3 H1 1022 -0.406 0.786 -0.701 + 333TIP3 H2 1023 -0.300 0.738 -0.798 + 334TIP3 OH2 1024 -0.767 0.860 -1.054 + 334TIP3 H1 1025 -0.777 0.942 -1.001 + 334TIP3 H2 1026 -0.675 0.838 -1.031 + 335TIP3 OH2 1027 0.215 0.934 0.181 + 335TIP3 H1 1028 0.120 0.958 0.177 + 335TIP3 H2 1029 0.227 0.897 0.091 + 336TIP3 OH2 1030 0.097 1.259 -0.429 + 336TIP3 H1 1031 0.029 1.198 -0.462 + 336TIP3 H2 1032 0.155 1.197 -0.380 + 337TIP3 OH2 1033 -1.137 1.162 -1.211 + 337TIP3 H1 1034 -1.161 1.252 -1.183 + 337TIP3 H2 1035 -1.114 1.174 -1.304 + 338TIP3 OH2 1036 -1.060 0.618 -0.394 + 338TIP3 H1 1037 -1.066 0.579 -0.482 + 338TIP3 H2 1038 -1.094 0.544 -0.339 + 339TIP3 OH2 1039 -0.756 1.294 0.167 + 339TIP3 H1 1040 -0.786 1.365 0.224 + 339TIP3 H2 1041 -0.692 1.340 0.109 + 340TIP3 OH2 1042 -0.593 1.334 -1.321 + 340TIP3 H1 1043 -0.618 1.252 -1.369 + 340TIP3 H2 1044 -0.499 1.317 -1.297 + 341TIP3 OH2 1045 -0.704 1.040 0.251 + 341TIP3 H1 1046 -0.695 0.978 0.176 + 341TIP3 H2 1047 -0.722 1.125 0.204 + 342TIP3 OH2 1048 -0.677 0.874 0.025 + 342TIP3 H1 1049 -0.624 0.921 -0.042 + 342TIP3 H2 1050 -0.763 0.867 -0.020 + 343TIP3 OH2 1051 -0.086 1.173 0.507 + 343TIP3 H1 1052 -0.111 1.084 0.475 + 343TIP3 H2 1053 0.008 1.175 0.484 + 344TIP3 OH2 1054 -0.862 1.110 0.469 + 344TIP3 H1 1055 -0.937 1.047 0.465 + 344TIP3 H2 1056 -0.811 1.083 0.389 + 345TIP3 OH2 1057 -0.604 0.614 0.081 + 345TIP3 H1 1058 -0.628 0.709 0.068 + 345TIP3 H2 1059 -0.680 0.569 0.040 + 346TIP3 OH2 1060 -0.466 1.044 0.398 + 346TIP3 H1 1061 -0.497 1.003 0.481 + 346TIP3 H2 1062 -0.549 1.040 0.346 + 347TIP3 OH2 1063 -0.199 0.961 0.362 + 347TIP3 H1 1064 -0.296 0.961 0.380 + 347TIP3 H2 1065 -0.167 0.887 0.417 + 348TIP3 OH2 1066 -0.025 0.823 0.539 + 348TIP3 H1 1067 -0.029 0.728 0.516 + 348TIP3 H2 1068 -0.054 0.825 0.631 + 349TIP3 OH2 1069 -1.048 0.903 0.463 + 349TIP3 H1 1070 -1.051 0.824 0.406 + 349TIP3 H2 1071 -1.037 0.861 0.551 + 350TIP3 OH2 1072 -0.624 0.550 0.347 + 350TIP3 H1 1073 -0.559 0.477 0.350 + 350TIP3 H2 1074 -0.614 0.574 0.253 + 351TIP3 OH2 1075 -0.487 0.748 0.489 + 351TIP3 H1 1076 -0.528 0.671 0.446 + 351TIP3 H2 1077 -0.566 0.802 0.511 + 352TIP3 OH2 1078 0.350 1.120 -1.251 + 352TIP3 H1 1079 0.328 1.179 -1.325 + 352TIP3 H2 1080 0.296 1.042 -1.273 + 353TIP3 OH2 1081 0.146 1.319 -0.719 + 353TIP3 H1 1082 0.176 1.229 -0.740 + 353TIP3 H2 1083 0.194 1.336 -0.636 + 354TIP3 OH2 1084 0.464 1.245 0.412 + 354TIP3 H1 1085 0.377 1.230 0.368 + 354TIP3 H2 1086 0.517 1.172 0.372 + 355TIP3 OH2 1087 0.166 0.912 -1.273 + 355TIP3 H1 1088 0.237 0.850 -1.251 + 355TIP3 H2 1089 0.101 0.895 -1.202 + 356TIP3 OH2 1090 0.208 1.068 -0.851 + 356TIP3 H1 1091 0.236 0.973 -0.850 + 356TIP3 H2 1092 0.285 1.105 -0.900 + 357TIP3 OH2 1093 0.263 1.094 -0.284 + 357TIP3 H1 1094 0.356 1.122 -0.297 + 357TIP3 H2 1095 0.257 1.109 -0.188 + 358TIP3 OH2 1096 0.291 1.194 -0.029 + 358TIP3 H1 1097 0.213 1.236 0.014 + 358TIP3 H2 1098 0.331 1.269 -0.076 + 359TIP3 OH2 1099 -1.251 1.026 0.332 + 359TIP3 H1 1100 -1.181 0.990 0.390 + 359TIP3 H2 1101 -1.328 1.025 0.391 + 360TIP3 OH2 1102 0.509 0.610 0.520 + 360TIP3 H1 1103 0.581 0.559 0.475 + 360TIP3 H2 1104 0.498 0.684 0.455 + 361TIP3 OH2 1105 0.290 0.804 -0.837 + 361TIP3 H1 1106 0.306 0.762 -0.751 + 361TIP3 H2 1107 0.221 0.745 -0.872 + 362TIP3 OH2 1108 -1.172 0.878 -0.424 + 362TIP3 H1 1109 -1.127 0.795 -0.398 + 362TIP3 H2 1110 -1.178 0.926 -0.340 + 363TIP3 OH2 1111 -1.294 1.087 -0.243 + 363TIP3 H1 1112 -1.237 1.143 -0.296 + 363TIP3 H2 1113 -1.371 1.143 -0.228 + 364TIP3 OH2 1114 0.440 0.801 0.337 + 364TIP3 H1 1115 0.358 0.844 0.370 + 364TIP3 H2 1116 0.405 0.755 0.258 + 365TIP3 OH2 1117 0.428 0.807 -1.181 + 365TIP3 H1 1118 0.486 0.809 -1.260 + 365TIP3 H2 1119 0.482 0.865 -1.124 + 366TIP3 OH2 1120 -1.286 0.811 -0.831 + 366TIP3 H1 1121 -1.382 0.818 -0.842 + 366TIP3 H2 1122 -1.255 0.882 -0.893 + 367TIP3 OH2 1123 0.333 0.638 0.139 + 367TIP3 H1 1124 0.296 0.711 0.086 + 367TIP3 H2 1125 0.278 0.566 0.099 + 368TIP3 OH2 1126 -0.285 0.757 -0.414 + 368TIP3 H1 1127 -0.342 0.679 -0.412 + 368TIP3 H2 1128 -0.206 0.722 -0.461 + 369TIP3 OH2 1129 0.192 0.582 -0.418 + 369TIP3 H1 1130 0.253 0.636 -0.472 + 369TIP3 H2 1131 0.105 0.622 -0.439 + 370TIP3 OH2 1132 0.365 0.684 -0.601 + 370TIP3 H1 1133 0.436 0.619 -0.619 + 370TIP3 H2 1134 0.420 0.765 -0.586 + 371TIP3 OH2 1135 -1.204 0.621 -1.024 + 371TIP3 H1 1136 -1.131 0.666 -1.073 + 371TIP3 H2 1137 -1.218 0.684 -0.951 + 372TIP3 OH2 1138 -0.640 0.637 -0.663 + 372TIP3 H1 1139 -0.554 0.668 -0.698 + 372TIP3 H2 1140 -0.615 0.617 -0.570 + 373TIP3 OH2 1141 -0.070 0.631 -0.526 + 373TIP3 H1 1142 -0.044 0.607 -0.617 + 373TIP3 H2 1143 -0.107 0.545 -0.495 + 374TIP3 OH2 1144 0.088 0.638 -0.920 + 374TIP3 H1 1145 0.005 0.689 -0.912 + 374TIP3 H2 1146 0.053 0.549 -0.900 + 375TIP3 OH2 1147 -1.000 0.747 -1.151 + 375TIP3 H1 1148 -0.976 0.740 -1.245 + 375TIP3 H2 1149 -0.922 0.794 -1.115 + 376TIP3 OH2 1150 -0.506 0.850 -0.978 + 376TIP3 H1 1151 -0.473 0.783 -0.915 + 376TIP3 H2 1152 -0.490 0.932 -0.925 + 377TIP3 OH2 1153 -1.062 0.674 0.284 + 377TIP3 H1 1154 -1.114 0.601 0.324 + 377TIP3 H2 1155 -0.977 0.658 0.331 + 378TIP3 OH2 1156 -0.870 0.603 0.463 + 378TIP3 H1 1157 -0.780 0.586 0.428 + 378TIP3 H2 1158 -0.890 0.518 0.507 + 379TIP3 OH2 1159 -0.008 0.561 0.454 + 379TIP3 H1 1160 -0.027 0.512 0.538 + 379TIP3 H2 1161 0.087 0.541 0.443 + 380TIP3 OH2 1162 0.623 1.293 -0.810 + 380TIP3 H1 1163 0.607 1.385 -0.840 + 380TIP3 H2 1164 0.558 1.245 -0.865 + 381TIP3 OH2 1165 1.073 0.929 -0.520 + 381TIP3 H1 1166 1.162 0.955 -0.550 + 381TIP3 H2 1167 1.029 0.902 -0.602 + 382TIP3 OH2 1168 0.750 1.205 -0.419 + 382TIP3 H1 1169 0.805 1.138 -0.373 + 382TIP3 H2 1170 0.759 1.173 -0.511 + 383TIP3 OH2 1171 0.981 0.856 -0.095 + 383TIP3 H1 1172 0.949 0.919 -0.162 + 383TIP3 H2 1173 0.907 0.860 -0.030 + 384TIP3 OH2 1174 0.918 1.013 -0.313 + 384TIP3 H1 1175 0.979 1.075 -0.267 + 384TIP3 H2 1176 0.978 0.981 -0.386 + 385TIP3 OH2 1177 1.058 0.655 -0.268 + 385TIP3 H1 1178 0.976 0.657 -0.322 + 385TIP3 H2 1179 1.044 0.734 -0.212 + 386TIP3 OH2 1180 1.069 1.179 -0.163 + 386TIP3 H1 1181 1.011 1.175 -0.084 + 386TIP3 H2 1182 1.073 1.276 -0.178 + 387TIP3 OH2 1183 1.071 1.190 -0.697 + 387TIP3 H1 1184 0.992 1.139 -0.673 + 387TIP3 H2 1185 1.101 1.145 -0.777 + 388TIP3 OH2 1186 0.887 1.147 0.041 + 388TIP3 H1 1187 0.882 1.173 0.133 + 388TIP3 H2 1188 0.843 1.059 0.044 + 389TIP3 OH2 1189 1.201 0.937 -1.274 + 389TIP3 H1 1190 1.130 0.958 -1.211 + 389TIP3 H2 1191 1.175 0.996 -1.348 + 390TIP3 OH2 1192 0.545 0.883 -0.590 + 390TIP3 H1 1193 0.599 0.891 -0.508 + 390TIP3 H2 1194 0.610 0.858 -0.658 + 391TIP3 OH2 1195 0.612 0.986 -1.051 + 391TIP3 H1 1196 0.681 1.036 -1.097 + 391TIP3 H2 1197 0.549 1.058 -1.029 + 392TIP3 OH2 1198 0.808 1.105 -0.676 + 392TIP3 H1 1199 0.739 1.137 -0.738 + 392TIP3 H2 1200 0.825 1.014 -0.708 + 393TIP3 OH2 1201 1.201 1.095 -0.958 + 393TIP3 H1 1202 1.258 1.160 -0.912 + 393TIP3 H2 1203 1.158 1.150 -1.029 + 394TIP3 OH2 1204 1.067 1.183 -1.170 + 394TIP3 H1 1205 0.970 1.173 -1.177 + 394TIP3 H2 1206 1.094 1.189 -1.263 + 395TIP3 OH2 1207 0.915 0.855 -0.744 + 395TIP3 H1 1208 0.876 0.770 -0.716 + 395TIP3 H2 1209 0.948 0.833 -0.833 + 396TIP3 OH2 1210 0.764 0.899 0.067 + 396TIP3 H1 1211 0.672 0.930 0.054 + 396TIP3 H2 1212 0.755 0.836 0.140 + 397TIP3 OH2 1213 1.096 0.854 -1.037 + 397TIP3 H1 1214 1.115 0.943 -0.999 + 397TIP3 H2 1215 1.175 0.841 -1.091 + 398TIP3 OH2 1216 0.788 1.174 -1.192 + 398TIP3 H1 1217 0.749 1.258 -1.156 + 398TIP3 H2 1218 0.765 1.181 -1.285 + 399TIP3 OH2 1219 0.811 0.637 -0.392 + 399TIP3 H1 1220 0.816 0.624 -0.489 + 399TIP3 H2 1221 0.786 0.548 -0.361 + 400TIP3 OH2 1222 1.137 1.304 0.178 + 400TIP3 H1 1223 1.060 1.359 0.163 + 400TIP3 H2 1224 1.200 1.347 0.116 + 401TIP3 OH2 1225 1.126 1.038 0.246 + 401TIP3 H1 1226 1.170 0.981 0.180 + 401TIP3 H2 1227 1.143 1.127 0.208 + 402TIP3 OH2 1228 1.232 0.875 0.019 + 402TIP3 H1 1229 1.280 0.930 -0.044 + 402TIP3 H2 1230 1.143 0.871 -0.022 + 403TIP3 OH2 1231 0.981 1.130 0.455 + 403TIP3 H1 1232 0.913 1.060 0.463 + 403TIP3 H2 1233 1.031 1.099 0.377 + 404TIP3 OH2 1234 1.311 0.606 0.070 + 404TIP3 H1 1235 1.292 0.702 0.059 + 404TIP3 H2 1236 1.231 0.568 0.028 + 405TIP3 OH2 1237 0.805 0.910 0.449 + 405TIP3 H1 1238 0.812 0.832 0.391 + 405TIP3 H2 1239 0.824 0.870 0.536 + 406TIP3 OH2 1240 1.278 0.555 0.343 + 406TIP3 H1 1241 1.363 0.515 0.368 + 406TIP3 H2 1242 1.292 0.571 0.248 + 407TIP3 OH2 1243 0.594 1.025 0.313 + 407TIP3 H1 1244 0.675 0.998 0.362 + 407TIP3 H2 1245 0.541 0.943 0.323 + 408TIP3 OH2 1246 0.682 0.874 -0.350 + 408TIP3 H1 1247 0.725 0.785 -0.358 + 408TIP3 H2 1248 0.761 0.929 -0.331 + 409TIP3 OH2 1249 0.512 1.207 -0.269 + 409TIP3 H1 1250 0.597 1.204 -0.316 + 409TIP3 H2 1251 0.527 1.283 -0.209 + 410TIP3 OH2 1252 0.571 0.784 -0.875 + 410TIP3 H1 1253 0.475 0.796 -0.863 + 410TIP3 H2 1254 0.594 0.860 -0.931 + 411TIP3 OH2 1255 0.556 0.613 -0.035 + 411TIP3 H1 1256 0.487 0.613 0.034 + 411TIP3 H2 1257 0.534 0.696 -0.083 + 412TIP3 OH2 1258 0.813 0.602 -0.667 + 412TIP3 H1 1259 0.719 0.578 -0.681 + 412TIP3 H2 1260 0.854 0.514 -0.679 + 413TIP3 OH2 1261 0.671 0.588 -1.051 + 413TIP3 H1 1262 0.738 0.645 -1.095 + 413TIP3 H2 1263 0.635 0.651 -0.985 + 414TIP3 OH2 1264 1.237 0.597 -0.648 + 414TIP3 H1 1265 1.323 0.638 -0.665 + 414TIP3 H2 1266 1.216 0.629 -0.559 + 415TIP3 OH2 1267 0.867 0.732 -1.172 + 415TIP3 H1 1268 0.893 0.717 -1.264 + 415TIP3 H2 1269 0.944 0.777 -1.133 + 416TIP3 OH2 1270 0.811 0.677 0.281 + 416TIP3 H1 1271 0.756 0.601 0.310 + 416TIP3 H2 1272 0.895 0.654 0.328 + 417TIP3 OH2 1273 1.021 0.599 0.454 + 417TIP3 H1 1274 1.111 0.594 0.415 + 417TIP3 H2 1275 1.014 0.509 0.490 + 418TIP3 OH2 1276 -0.113 -0.324 1.199 + 418TIP3 H1 1277 -0.135 -0.229 1.183 + 418TIP3 H2 1278 -0.183 -0.365 1.144 + 419TIP3 OH2 1279 -1.311 -0.687 1.125 + 419TIP3 H1 1280 -1.256 -0.614 1.163 + 419TIP3 H2 1281 -1.389 -0.679 1.183 + 420TIP3 OH2 1282 -1.196 -0.479 1.247 + 420TIP3 H1 1283 -1.193 -0.457 1.343 + 420TIP3 H2 1284 -1.230 -0.398 1.209 + 421TIP3 OH2 1285 -0.004 -0.929 1.189 + 421TIP3 H1 1286 0.010 -0.946 1.283 + 421TIP3 H2 1287 0.078 -0.882 1.168 + 422TIP3 OH2 1288 -0.164 -0.079 1.083 + 422TIP3 H1 1289 -0.186 -0.079 0.987 + 422TIP3 H2 1290 -0.214 0.001 1.110 + 423TIP3 OH2 1291 -1.183 -0.081 0.969 + 423TIP3 H1 1292 -1.206 -0.044 0.883 + 423TIP3 H2 1293 -1.170 -0.001 1.024 + 424TIP3 OH2 1294 -0.031 0.263 1.197 + 424TIP3 H1 1295 0.010 0.174 1.206 + 424TIP3 H2 1296 0.029 0.314 1.254 + 425TIP3 OH2 1297 0.071 0.013 1.211 + 425TIP3 H1 1298 -0.006 -0.031 1.169 + 425TIP3 H2 1299 0.086 -0.042 1.290 + 426TIP3 OH2 1300 -0.276 -0.423 1.002 + 426TIP3 H1 1301 -0.345 -0.358 0.975 + 426TIP3 H2 1302 -0.218 -0.424 0.924 + 427TIP3 OH2 1303 -0.280 -0.550 0.653 + 427TIP3 H1 1304 -0.218 -0.525 0.724 + 427TIP3 H2 1305 -0.222 -0.608 0.599 + 428TIP3 OH2 1306 0.090 -0.403 1.035 + 428TIP3 H1 1307 0.024 -0.373 1.102 + 428TIP3 H2 1308 0.160 -0.440 1.092 + 429TIP3 OH2 1309 -0.763 -0.382 1.227 + 429TIP3 H1 1310 -0.803 -0.394 1.139 + 429TIP3 H2 1311 -0.749 -0.474 1.252 + 430TIP3 OH2 1312 -0.064 -0.472 0.817 + 430TIP3 H1 1313 -0.002 -0.435 0.884 + 430TIP3 H2 1314 -0.015 -0.453 0.734 + 431TIP3 OH2 1315 -0.276 0.166 1.132 + 431TIP3 H1 1316 -0.189 0.207 1.147 + 431TIP3 H2 1317 -0.325 0.245 1.100 + 432TIP3 OH2 1318 0.349 -1.285 0.883 + 432TIP3 H1 1319 0.259 -1.259 0.913 + 432TIP3 H2 1320 0.368 -1.217 0.815 + 433TIP3 OH2 1321 -0.862 -0.444 0.979 + 433TIP3 H1 1322 -0.926 -0.382 0.937 + 433TIP3 H2 1323 -0.909 -0.528 0.971 + 434TIP3 OH2 1324 0.433 0.118 0.683 + 434TIP3 H1 1325 0.451 0.215 0.680 + 434TIP3 H2 1326 0.524 0.082 0.675 + 435TIP3 OH2 1327 -0.327 0.430 1.054 + 435TIP3 H1 1328 -0.345 0.438 0.958 + 435TIP3 H2 1329 -0.341 0.522 1.082 + 436TIP3 OH2 1330 -0.996 0.376 1.220 + 436TIP3 H1 1331 -0.994 0.356 1.317 + 436TIP3 H2 1332 -1.044 0.299 1.186 + 437TIP3 OH2 1333 -0.034 0.434 0.691 + 437TIP3 H1 1334 0.015 0.353 0.666 + 437TIP3 H2 1335 -0.048 0.419 0.786 + 438TIP3 OH2 1336 -0.064 0.403 0.965 + 438TIP3 H1 1337 -0.159 0.413 0.985 + 438TIP3 H2 1338 -0.038 0.345 1.041 + 439TIP3 OH2 1339 0.064 -0.452 0.572 + 439TIP3 H1 1340 0.061 -0.427 0.478 + 439TIP3 H2 1341 0.153 -0.418 0.596 + 440TIP3 OH2 1342 -0.367 -1.035 0.701 + 440TIP3 H1 1343 -0.428 -1.051 0.775 + 440TIP3 H2 1344 -0.409 -1.087 0.630 + 441TIP3 OH2 1345 -0.765 -0.707 1.245 + 441TIP3 H1 1346 -0.862 -0.724 1.243 + 441TIP3 H2 1347 -0.746 -0.725 1.150 + 442TIP3 OH2 1348 -0.262 -0.684 1.095 + 442TIP3 H1 1349 -0.276 -0.590 1.071 + 442TIP3 H2 1350 -0.186 -0.707 1.039 + 443TIP3 OH2 1351 -0.666 -0.960 0.575 + 443TIP3 H1 1352 -0.702 -0.980 0.664 + 443TIP3 H2 1353 -0.729 -0.891 0.546 + 444TIP3 OH2 1354 -1.272 -1.040 1.227 + 444TIP3 H1 1355 -1.289 -0.955 1.272 + 444TIP3 H2 1356 -1.176 -1.049 1.236 + 445TIP3 OH2 1357 -1.203 -0.888 0.873 + 445TIP3 H1 1358 -1.155 -0.861 0.792 + 445TIP3 H2 1359 -1.270 -0.818 0.873 + 446TIP3 OH2 1360 -1.029 -0.791 1.197 + 446TIP3 H1 1361 -1.097 -0.783 1.128 + 446TIP3 H2 1362 -1.000 -0.883 1.187 + 447TIP3 OH2 1363 -0.726 -0.780 0.980 + 447TIP3 H1 1364 -0.630 -0.794 0.987 + 447TIP3 H2 1365 -0.735 -0.741 0.890 + 448TIP3 OH2 1366 -0.754 -0.687 0.727 + 448TIP3 H1 1367 -0.804 -0.710 0.646 + 448TIP3 H2 1368 -0.682 -0.632 0.688 + 449TIP3 OH2 1369 -0.951 -1.062 1.209 + 449TIP3 H1 1370 -0.988 -1.150 1.182 + 449TIP3 H2 1371 -0.860 -1.071 1.176 + 450TIP3 OH2 1372 -0.465 -0.234 0.928 + 450TIP3 H1 1373 -0.543 -0.262 0.876 + 450TIP3 H2 1374 -0.508 -0.208 1.013 + 451TIP3 OH2 1375 -0.115 -0.946 0.753 + 451TIP3 H1 1376 -0.212 -0.956 0.738 + 451TIP3 H2 1377 -0.107 -0.860 0.799 + 452TIP3 OH2 1378 -0.045 -0.731 0.917 + 452TIP3 H1 1379 0.045 -0.744 0.952 + 452TIP3 H2 1380 -0.040 -0.641 0.879 + 453TIP3 OH2 1381 -0.290 -0.046 0.830 + 453TIP3 H1 1382 -0.338 0.038 0.840 + 453TIP3 H2 1383 -0.359 -0.112 0.856 + 454TIP3 OH2 1384 0.427 -0.689 0.879 + 454TIP3 H1 1385 0.384 -0.708 0.792 + 454TIP3 H2 1386 0.451 -0.595 0.860 + 455TIP3 OH2 1387 0.319 0.153 0.938 + 455TIP3 H1 1388 0.252 0.086 0.957 + 455TIP3 H2 1389 0.346 0.129 0.847 + 456TIP3 OH2 1390 -0.746 0.059 1.191 + 456TIP3 H1 1391 -0.715 0.151 1.200 + 456TIP3 H2 1392 -0.827 0.073 1.140 + 457TIP3 OH2 1393 -1.183 -0.450 0.709 + 457TIP3 H1 1394 -1.122 -0.392 0.759 + 457TIP3 H2 1395 -1.269 -0.411 0.733 + 458TIP3 OH2 1396 -0.596 -0.162 1.158 + 458TIP3 H1 1397 -0.658 -0.087 1.165 + 458TIP3 H2 1398 -0.652 -0.237 1.189 + 459TIP3 OH2 1399 -0.720 0.333 1.171 + 459TIP3 H1 1400 -0.812 0.364 1.186 + 459TIP3 H2 1401 -0.702 0.363 1.081 + 460TIP3 OH2 1402 0.062 -0.030 0.692 + 460TIP3 H1 1403 0.083 -0.085 0.772 + 460TIP3 H2 1404 -0.033 -0.045 0.680 + 461TIP3 OH2 1405 0.484 0.388 0.702 + 461TIP3 H1 1406 0.510 0.461 0.643 + 461TIP3 H2 1407 0.414 0.434 0.753 + 462TIP3 OH2 1408 0.164 -0.174 0.899 + 462TIP3 H1 1409 0.130 -0.247 0.953 + 462TIP3 H2 1410 0.260 -0.185 0.914 + 463TIP3 OH2 1411 -0.726 0.034 0.859 + 463TIP3 H1 1412 -0.651 0.010 0.914 + 463TIP3 H2 1413 -0.684 0.107 0.808 + 464TIP3 OH2 1414 -1.031 -0.273 0.852 + 464TIP3 H1 1415 -1.088 -0.217 0.910 + 464TIP3 H2 1416 -0.985 -0.201 0.804 + 465TIP3 OH2 1417 -0.126 -1.076 0.999 + 465TIP3 H1 1418 -0.116 -1.031 0.913 + 465TIP3 H2 1419 -0.089 -1.010 1.061 + 466TIP3 OH2 1420 -0.473 -0.856 1.091 + 466TIP3 H1 1421 -0.396 -0.795 1.094 + 466TIP3 H2 1422 -0.494 -0.867 1.185 + 467TIP3 OH2 1423 -0.331 -1.172 1.148 + 467TIP3 H1 1424 -0.331 -1.099 1.211 + 467TIP3 H2 1425 -0.263 -1.141 1.084 + 468TIP3 OH2 1426 -0.780 -1.015 0.817 + 468TIP3 H1 1427 -0.797 -0.940 0.877 + 468TIP3 H2 1428 -0.695 -1.047 0.854 + 469TIP3 OH2 1429 -0.941 -0.045 0.717 + 469TIP3 H1 1430 -0.870 -0.004 0.772 + 469TIP3 H2 1431 -0.885 -0.098 0.656 + 470TIP3 OH2 1432 -1.147 -0.724 0.666 + 470TIP3 H1 1433 -1.158 -0.628 0.683 + 470TIP3 H2 1434 -1.172 -0.733 0.573 + 471TIP3 OH2 1435 -1.157 0.166 1.113 + 471TIP3 H1 1436 -1.240 0.170 1.163 + 471TIP3 H2 1437 -1.169 0.231 1.040 + 472TIP3 OH2 1438 -0.350 0.216 0.503 + 472TIP3 H1 1439 -0.414 0.222 0.577 + 472TIP3 H2 1440 -0.311 0.129 0.518 + 473TIP3 OH2 1441 0.108 0.221 0.599 + 473TIP3 H1 1442 0.101 0.133 0.641 + 473TIP3 H2 1443 0.191 0.215 0.550 + 474TIP3 OH2 1444 -0.795 -0.222 0.572 + 474TIP3 H1 1445 -0.758 -0.266 0.651 + 474TIP3 H2 1446 -0.711 -0.210 0.521 + 475TIP3 OH2 1447 -0.202 -0.042 0.567 + 475TIP3 H1 1448 -0.243 -0.047 0.656 + 475TIP3 H2 1449 -0.218 -0.133 0.535 + 476TIP3 OH2 1450 -0.675 -0.346 0.794 + 476TIP3 H1 1451 -0.730 -0.397 0.857 + 476TIP3 H2 1452 -0.635 -0.416 0.738 + 477TIP3 OH2 1453 -0.554 -0.529 0.627 + 477TIP3 H1 1454 -0.554 -0.506 0.531 + 477TIP3 H2 1455 -0.458 -0.540 0.642 + 478TIP3 OH2 1456 0.319 -0.352 0.585 + 478TIP3 H1 1457 0.334 -0.366 0.490 + 478TIP3 H2 1458 0.313 -0.253 0.585 + 479TIP3 OH2 1459 -1.210 -0.033 0.688 + 479TIP3 H1 1460 -1.113 -0.022 0.701 + 479TIP3 H2 1461 -1.208 -0.106 0.623 + 480TIP3 OH2 1462 0.424 -0.231 0.961 + 480TIP3 H1 1463 0.500 -0.170 0.972 + 480TIP3 H2 1464 0.434 -0.291 1.038 + 481TIP3 OH2 1465 0.447 -0.427 1.147 + 481TIP3 H1 1466 0.380 -0.479 1.195 + 481TIP3 H2 1467 0.526 -0.436 1.204 + 482TIP3 OH2 1468 0.485 -0.436 0.787 + 482TIP3 H1 1469 0.427 -0.414 0.711 + 482TIP3 H2 1470 0.462 -0.363 0.848 + 483TIP3 OH2 1471 0.318 -0.728 0.632 + 483TIP3 H1 1472 0.303 -0.677 0.551 + 483TIP3 H2 1473 0.285 -0.815 0.603 + 484TIP3 OH2 1474 0.235 -0.573 1.244 + 484TIP3 H1 1475 0.209 -0.646 1.183 + 484TIP3 H2 1476 0.153 -0.552 1.292 + 485TIP3 OH2 1477 0.226 -0.969 0.548 + 485TIP3 H1 1478 0.286 -1.031 0.596 + 485TIP3 H2 1479 0.144 -1.020 0.540 + 486TIP3 OH2 1480 0.215 -0.773 1.044 + 486TIP3 H1 1481 0.244 -0.867 1.050 + 486TIP3 H2 1482 0.288 -0.737 0.989 + 487TIP3 OH2 1483 0.283 -1.039 1.074 + 487TIP3 H1 1484 0.313 -1.079 1.159 + 487TIP3 H2 1485 0.216 -1.104 1.047 + 488TIP3 OH2 1486 0.426 -1.102 0.695 + 488TIP3 H1 1487 0.489 -1.149 0.636 + 488TIP3 H2 1488 0.484 -1.033 0.733 + 489TIP3 OH2 1489 -1.335 -1.111 0.946 + 489TIP3 H1 1490 -1.329 -1.111 1.043 + 489TIP3 H2 1491 -1.276 -1.034 0.924 + 490TIP3 OH2 1492 0.213 0.398 1.278 + 490TIP3 H1 1493 0.264 0.390 1.195 + 490TIP3 H2 1494 0.225 0.492 1.297 + 491TIP3 OH2 1495 0.382 -1.181 1.290 + 491TIP3 H1 1496 0.382 -1.279 1.284 + 491TIP3 H2 1497 0.477 -1.159 1.283 + 492TIP3 OH2 1498 -1.066 -1.297 1.146 + 492TIP3 H1 1499 -1.155 -1.332 1.125 + 492TIP3 H2 1500 -1.020 -1.381 1.164 + 493TIP3 OH2 1501 -1.207 -1.269 0.759 + 493TIP3 H1 1502 -1.134 -1.207 0.739 + 493TIP3 H2 1503 -1.259 -1.219 0.825 + 494TIP3 OH2 1504 -0.605 -1.200 1.157 + 494TIP3 H1 1505 -0.507 -1.202 1.161 + 494TIP3 H2 1506 -0.626 -1.249 1.239 + 495TIP3 OH2 1507 0.097 -1.232 0.984 + 495TIP3 H1 1508 0.015 -1.179 0.997 + 495TIP3 H2 1509 0.057 -1.318 0.960 + 496TIP3 OH2 1510 -1.184 0.345 0.905 + 496TIP3 H1 1511 -1.276 0.320 0.879 + 496TIP3 H2 1512 -1.182 0.438 0.877 + 497TIP3 OH2 1513 -0.985 -1.122 0.666 + 497TIP3 H1 1514 -0.937 -1.193 0.620 + 497TIP3 H2 1515 -0.916 -1.087 0.727 + 498TIP3 OH2 1516 -0.534 -1.065 0.923 + 498TIP3 H1 1517 -0.560 -1.128 0.994 + 498TIP3 H2 1518 -0.502 -0.990 0.978 + 499TIP3 OH2 1519 -0.336 0.477 0.790 + 499TIP3 H1 1520 -0.278 0.464 0.714 + 499TIP3 H2 1521 -0.409 0.414 0.769 + 500TIP3 OH2 1522 0.376 0.391 1.053 + 500TIP3 H1 1523 0.354 0.303 1.013 + 500TIP3 H2 1524 0.358 0.449 0.976 + 501TIP3 OH2 1525 -0.973 0.384 0.610 + 501TIP3 H1 1526 -1.007 0.378 0.701 + 501TIP3 H2 1527 -0.896 0.324 0.615 + 502TIP3 OH2 1528 0.629 -0.702 1.098 + 502TIP3 H1 1529 0.615 -0.617 1.141 + 502TIP3 H2 1530 0.559 -0.702 1.030 + 503TIP3 OH2 1531 0.683 -0.460 1.279 + 503TIP3 H1 1532 0.697 -0.472 1.375 + 503TIP3 H2 1533 0.758 -0.404 1.257 + 504TIP3 OH2 1534 0.653 -0.071 0.943 + 504TIP3 H1 1535 0.647 -0.033 0.853 + 504TIP3 H2 1536 0.680 0.007 0.995 + 505TIP3 OH2 1537 1.191 -0.421 1.176 + 505TIP3 H1 1538 1.130 -0.415 1.101 + 505TIP3 H2 1539 1.173 -0.512 1.204 + 506TIP3 OH2 1540 1.010 -0.436 0.971 + 506TIP3 H1 1541 0.954 -0.361 0.941 + 506TIP3 H2 1542 0.946 -0.508 0.964 + 507TIP3 OH2 1543 0.896 0.352 1.214 + 507TIP3 H1 1544 0.887 0.345 1.312 + 507TIP3 H2 1545 0.835 0.283 1.183 + 508TIP3 OH2 1546 1.111 -0.694 1.191 + 508TIP3 H1 1547 1.018 -0.716 1.210 + 508TIP3 H2 1548 1.123 -0.737 1.104 + 509TIP3 OH2 1549 1.258 -0.930 0.536 + 509TIP3 H1 1550 1.236 -0.975 0.619 + 509TIP3 H2 1551 1.177 -0.880 0.519 + 510TIP3 OH2 1552 0.618 -1.048 1.284 + 510TIP3 H1 1553 0.664 -0.971 1.316 + 510TIP3 H2 1554 0.640 -1.051 1.189 + 511TIP3 OH2 1555 0.584 -0.911 0.826 + 511TIP3 H1 1556 0.659 -0.862 0.785 + 511TIP3 H2 1557 0.527 -0.836 0.852 + 512TIP3 OH2 1558 0.854 -0.790 1.235 + 512TIP3 H1 1559 0.778 -0.769 1.176 + 512TIP3 H2 1560 0.877 -0.883 1.211 + 513TIP3 OH2 1561 1.198 -0.781 0.937 + 513TIP3 H1 1562 1.275 -0.739 0.980 + 513TIP3 H2 1563 1.177 -0.722 0.862 + 514TIP3 OH2 1564 1.077 -0.655 0.714 + 514TIP3 H1 1565 0.984 -0.680 0.726 + 514TIP3 H2 1566 1.089 -0.686 0.622 + 515TIP3 OH2 1567 0.949 -1.044 1.183 + 515TIP3 H1 1568 0.907 -1.132 1.201 + 515TIP3 H2 1569 1.012 -1.070 1.115 + 516TIP3 OH2 1570 1.123 0.029 1.132 + 516TIP3 H1 1571 1.178 0.091 1.183 + 516TIP3 H2 1572 1.065 0.089 1.084 + 517TIP3 OH2 1573 0.743 -0.472 0.705 + 517TIP3 H1 1574 0.785 -0.398 0.755 + 517TIP3 H2 1575 0.650 -0.461 0.734 + 518TIP3 OH2 1576 1.258 -0.167 1.261 + 518TIP3 H1 1577 1.205 -0.115 1.198 + 518TIP3 H2 1578 1.248 -0.258 1.224 + 519TIP3 OH2 1579 1.141 0.374 1.092 + 519TIP3 H1 1580 1.054 0.372 1.138 + 519TIP3 H2 1581 1.186 0.447 1.141 + 520TIP3 OH2 1582 1.308 0.111 0.525 + 520TIP3 H1 1583 1.273 0.033 0.480 + 520TIP3 H2 1584 1.350 0.071 0.604 + 521TIP3 OH2 1585 1.175 0.037 0.802 + 521TIP3 H1 1586 1.236 -0.010 0.859 + 521TIP3 H2 1587 1.203 0.130 0.816 + 522TIP3 OH2 1588 0.838 -0.260 0.862 + 522TIP3 H1 1589 0.770 -0.205 0.905 + 522TIP3 H2 1590 0.883 -0.190 0.809 + 523TIP3 OH2 1591 1.251 0.293 0.860 + 523TIP3 H1 1592 1.237 0.373 0.804 + 523TIP3 H2 1593 1.208 0.322 0.944 + 524TIP3 OH2 1594 1.145 -1.020 0.795 + 524TIP3 H1 1595 1.145 -0.938 0.849 + 524TIP3 H2 1596 1.216 -1.069 0.840 + 525TIP3 OH2 1597 0.944 -0.064 0.703 + 525TIP3 H1 1598 1.021 -0.014 0.740 + 525TIP3 H2 1599 0.991 -0.120 0.638 + 526TIP3 OH2 1600 0.764 -0.746 0.694 + 526TIP3 H1 1601 0.752 -0.648 0.694 + 526TIP3 H2 1602 0.756 -0.768 0.600 + 527TIP3 OH2 1603 0.710 0.168 1.087 + 527TIP3 H1 1604 0.620 0.190 1.112 + 527TIP3 H2 1605 0.723 0.231 1.013 + 528TIP3 OH2 1606 1.077 -0.242 0.546 + 528TIP3 H1 1607 1.118 -0.293 0.619 + 528TIP3 H2 1608 1.148 -0.252 0.478 + 529TIP3 OH2 1609 1.189 -0.402 0.752 + 529TIP3 H1 1610 1.141 -0.398 0.837 + 529TIP3 H2 1611 1.168 -0.495 0.727 + 530TIP3 OH2 1612 1.270 0.524 0.715 + 530TIP3 H1 1613 1.357 0.559 0.742 + 530TIP3 H2 1614 1.271 0.533 0.619 + 531TIP3 OH2 1615 0.680 -0.008 0.669 + 531TIP3 H1 1616 0.777 -0.021 0.680 + 531TIP3 H2 1617 0.662 -0.075 0.600 + 532TIP3 OH2 1618 0.567 0.476 1.230 + 532TIP3 H1 1619 0.510 0.432 1.163 + 532TIP3 H2 1620 0.545 0.429 1.313 + 533TIP3 OH2 1621 0.576 -1.111 1.007 + 533TIP3 H1 1622 0.479 -1.115 1.016 + 533TIP3 H2 1623 0.584 -1.033 0.948 + 534TIP3 OH2 1624 0.842 -1.289 1.212 + 534TIP3 H1 1625 0.750 -1.308 1.188 + 534TIP3 H2 1626 0.879 -1.379 1.204 + 535TIP3 OH2 1627 0.722 -1.265 0.825 + 535TIP3 H1 1628 0.782 -1.204 0.777 + 535TIP3 H2 1629 0.675 -1.204 0.885 + 536TIP3 OH2 1630 1.300 -1.276 1.270 + 536TIP3 H1 1631 1.350 -1.194 1.253 + 536TIP3 H2 1632 1.298 -1.278 1.367 + 537TIP3 OH2 1633 0.691 0.347 0.886 + 537TIP3 H1 1634 0.616 0.345 0.823 + 537TIP3 H2 1635 0.708 0.443 0.887 + 538TIP3 OH2 1636 0.911 -1.118 0.669 + 538TIP3 H1 1637 0.948 -1.181 0.604 + 538TIP3 H2 1638 0.990 -1.090 0.718 + 539TIP3 OH2 1639 0.847 0.369 0.595 + 539TIP3 H1 1640 0.837 0.375 0.691 + 539TIP3 H2 1641 0.940 0.339 0.586 + 540TIP3 OH2 1642 -1.280 1.214 1.141 + 540TIP3 H1 1643 -1.341 1.280 1.181 + 540TIP3 H2 1644 -1.316 1.130 1.174 + 541TIP3 OH2 1645 0.011 0.971 1.195 + 541TIP3 H1 1646 0.060 0.941 1.275 + 541TIP3 H2 1647 0.082 1.012 1.144 + 542TIP3 OH2 1648 -0.287 1.273 0.674 + 542TIP3 H1 1649 -0.245 1.310 0.752 + 542TIP3 H2 1650 -0.212 1.237 0.622 + 543TIP3 OH2 1651 0.311 0.553 0.833 + 543TIP3 H1 1652 0.219 0.571 0.862 + 543TIP3 H2 1653 0.336 0.641 0.799 + 544TIP3 OH2 1654 -0.355 0.873 0.689 + 544TIP3 H1 1655 -0.425 0.861 0.756 + 544TIP3 H2 1656 -0.391 0.817 0.616 + 545TIP3 OH2 1657 -0.736 1.132 1.247 + 545TIP3 H1 1658 -0.833 1.146 1.251 + 545TIP3 H2 1659 -0.726 1.123 1.150 + 546TIP3 OH2 1660 -0.256 1.230 1.070 + 546TIP3 H1 1661 -0.277 1.322 1.094 + 546TIP3 H2 1662 -0.169 1.237 1.027 + 547TIP3 OH2 1663 -0.671 0.930 0.576 + 547TIP3 H1 1664 -0.704 0.909 0.665 + 547TIP3 H2 1665 -0.735 0.998 0.549 + 548TIP3 OH2 1666 -1.285 0.938 1.238 + 548TIP3 H1 1667 -1.342 0.916 1.314 + 548TIP3 H2 1668 -1.197 0.929 1.277 + 549TIP3 OH2 1669 -1.222 0.977 0.818 + 549TIP3 H1 1670 -1.139 1.023 0.799 + 549TIP3 H2 1671 -1.275 1.017 0.749 + 550TIP3 OH2 1672 -1.018 1.131 1.211 + 550TIP3 H1 1673 -1.100 1.138 1.160 + 550TIP3 H2 1674 -0.996 1.035 1.200 + 551TIP3 OH2 1675 -0.714 1.100 0.975 + 551TIP3 H1 1676 -0.619 1.092 0.961 + 551TIP3 H2 1677 -0.742 1.146 0.892 + 552TIP3 OH2 1678 -0.768 1.192 0.727 + 552TIP3 H1 1679 -0.821 1.169 0.649 + 552TIP3 H2 1680 -0.691 1.237 0.687 + 553TIP3 OH2 1681 -0.945 0.869 1.196 + 553TIP3 H1 1682 -0.991 0.782 1.189 + 553TIP3 H2 1683 -0.856 0.844 1.171 + 554TIP3 OH2 1684 -0.124 0.953 0.789 + 554TIP3 H1 1685 -0.207 0.919 0.748 + 554TIP3 H2 1686 -0.146 1.046 0.797 + 555TIP3 OH2 1687 0.001 1.215 0.914 + 555TIP3 H1 1688 0.057 1.160 0.971 + 555TIP3 H2 1689 0.034 1.186 0.827 + 556TIP3 OH2 1690 0.424 1.161 0.876 + 556TIP3 H1 1691 0.389 1.146 0.785 + 556TIP3 H2 1692 0.411 1.259 0.879 + 557TIP3 OH2 1693 -0.126 0.807 1.021 + 557TIP3 H1 1694 -0.127 0.862 0.939 + 557TIP3 H2 1695 -0.088 0.869 1.087 + 558TIP3 OH2 1696 -0.437 1.026 1.092 + 558TIP3 H1 1697 -0.366 1.092 1.078 + 558TIP3 H2 1698 -0.472 1.054 1.177 + 559TIP3 OH2 1699 -0.365 0.708 1.104 + 559TIP3 H1 1700 -0.384 0.791 1.150 + 559TIP3 H2 1701 -0.275 0.728 1.071 + 560TIP3 OH2 1702 -0.780 0.866 0.823 + 560TIP3 H1 1703 -0.791 0.945 0.879 + 560TIP3 H2 1704 -0.692 0.837 0.855 + 561TIP3 OH2 1705 -1.135 1.187 0.664 + 561TIP3 H1 1706 -1.159 1.272 0.707 + 561TIP3 H2 1707 -1.178 1.196 0.578 + 562TIP3 OH2 1708 -0.558 1.303 0.604 + 562TIP3 H1 1709 -0.539 1.388 0.558 + 562TIP3 H2 1710 -0.468 1.281 0.635 + 563TIP3 OH2 1711 0.327 1.133 0.628 + 563TIP3 H1 1712 0.375 1.182 0.559 + 563TIP3 H2 1713 0.293 1.057 0.577 + 564TIP3 OH2 1714 0.269 1.262 1.225 + 564TIP3 H1 1715 0.265 1.190 1.160 + 564TIP3 H2 1716 0.181 1.301 1.217 + 565TIP3 OH2 1717 0.242 0.897 0.515 + 565TIP3 H1 1718 0.281 0.849 0.591 + 565TIP3 H2 1719 0.148 0.872 0.520 + 566TIP3 OH2 1720 0.216 1.065 1.031 + 566TIP3 H1 1721 0.234 0.968 1.032 + 566TIP3 H2 1722 0.290 1.092 0.972 + 567TIP3 OH2 1723 0.281 0.800 1.037 + 567TIP3 H1 1724 0.301 0.749 1.119 + 567TIP3 H2 1725 0.213 0.742 0.998 + 568TIP3 OH2 1726 0.406 0.783 0.709 + 568TIP3 H1 1727 0.458 0.721 0.654 + 568TIP3 H2 1728 0.473 0.850 0.732 + 569TIP3 OH2 1729 -1.297 0.789 0.996 + 569TIP3 H1 1730 -1.302 0.837 1.081 + 569TIP3 H2 1731 -1.272 0.864 0.936 + 570TIP3 OH2 1732 0.367 0.662 1.253 + 570TIP3 H1 1733 0.434 0.592 1.242 + 570TIP3 H2 1734 0.426 0.734 1.282 + 571TIP3 OH2 1735 -1.078 0.633 1.186 + 571TIP3 H1 1736 -1.122 0.617 1.102 + 571TIP3 H2 1737 -1.040 0.545 1.205 + 572TIP3 OH2 1738 -1.188 0.612 0.815 + 572TIP3 H1 1739 -1.118 0.663 0.768 + 572TIP3 H2 1740 -1.224 0.680 0.876 + 573TIP3 OH2 1741 -0.611 0.608 1.207 + 573TIP3 H1 1742 -0.521 0.629 1.177 + 573TIP3 H2 1743 -0.609 0.512 1.217 + 574TIP3 OH2 1744 0.079 0.634 0.952 + 574TIP3 H1 1745 0.001 0.691 0.971 + 574TIP3 H2 1746 0.035 0.546 0.958 + 575TIP3 OH2 1747 -0.983 0.745 0.678 + 575TIP3 H1 1748 -0.931 0.693 0.613 + 575TIP3 H2 1749 -0.911 0.783 0.734 + 576TIP3 OH2 1750 -0.522 0.839 0.909 + 576TIP3 H1 1751 -0.482 0.760 0.949 + 576TIP3 H2 1752 -0.492 0.907 0.973 + 577TIP3 OH2 1753 0.622 1.274 1.078 + 577TIP3 H1 1754 0.608 1.356 1.027 + 577TIP3 H2 1755 0.561 1.214 1.032 + 578TIP3 OH2 1756 1.110 1.110 1.235 + 578TIP3 H1 1757 1.015 1.126 1.218 + 578TIP3 H2 1758 1.143 1.103 1.143 + 579TIP3 OH2 1759 1.248 1.001 0.562 + 579TIP3 H1 1760 1.218 0.937 0.629 + 579TIP3 H2 1761 1.177 0.997 0.497 + 580TIP3 OH2 1762 0.584 0.830 1.291 + 580TIP3 H1 1763 0.674 0.850 1.319 + 580TIP3 H2 1764 0.595 0.819 1.195 + 581TIP3 OH2 1765 0.597 0.971 0.794 + 581TIP3 H1 1766 0.667 1.028 0.756 + 581TIP3 H2 1767 0.538 1.040 0.830 + 582TIP3 OH2 1768 0.836 1.132 1.195 + 582TIP3 H1 1769 0.757 1.159 1.145 + 582TIP3 H2 1770 0.842 1.036 1.175 + 583TIP3 OH2 1771 1.199 1.095 0.971 + 583TIP3 H1 1772 1.284 1.141 0.966 + 583TIP3 H2 1773 1.152 1.137 0.895 + 584TIP3 OH2 1774 1.084 1.181 0.747 + 584TIP3 H1 1775 0.991 1.193 0.721 + 584TIP3 H2 1776 1.124 1.146 0.666 + 585TIP3 OH2 1777 0.895 0.866 1.164 + 585TIP3 H1 1778 0.862 0.774 1.177 + 585TIP3 H2 1779 0.984 0.849 1.134 + 586TIP3 OH2 1780 1.144 0.861 0.791 + 586TIP3 H1 1781 1.149 0.935 0.854 + 586TIP3 H2 1782 1.194 0.793 0.838 + 587TIP3 OH2 1783 0.748 1.190 0.704 + 587TIP3 H1 1784 0.740 1.273 0.755 + 587TIP3 H2 1785 0.725 1.220 0.616 + 588TIP3 OH2 1786 0.570 0.804 1.012 + 588TIP3 H1 1787 0.473 0.797 1.010 + 588TIP3 H2 1788 0.587 0.864 0.937 + 589TIP3 OH2 1789 0.812 0.616 1.222 + 589TIP3 H1 1790 0.719 0.585 1.215 + 589TIP3 H2 1791 0.858 0.530 1.213 + 590TIP3 OH2 1792 0.724 0.617 0.837 + 590TIP3 H1 1793 0.780 0.674 0.780 + 590TIP3 H2 1794 0.684 0.682 0.899 + 591TIP3 OH2 1795 1.267 0.567 1.239 + 591TIP3 H1 1796 1.345 0.614 1.208 + 591TIP3 H2 1797 1.290 0.542 1.330 + 592TIP3 OH2 1798 0.907 0.762 0.664 + 592TIP3 H1 1799 0.949 0.699 0.603 + 592TIP3 H2 1800 0.984 0.795 0.714 + 1SOD SOD 1801 -0.803 0.535 -0.778 + 1CLA CLA 1802 -0.538 0.247 0.749 + 0.00000 0.00000 0.00000
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test.pdb Thu Mar 11 19:54:32 2021 +0000 @@ -0,0 +1,1811 @@ +REMARK DIHEDRAL 6 0 7 11 $FC 60.0 +REMARK DIHEDRAL 0 7 11 15 $FC -60.0 +REMARK DIHEDRAL 7 11 15 4 $FC 60.0 +REMARK DIHEDRAL 11 15 4 6 $FC -60.0 +REMARK DIHEDRAL 15 4 6 0 $FC 60.0 +REMARK DIHEDRAL 4 6 0 7 $FC -60.0 +REMARK DATE: 10/24/19 2:43:11 CREATED BY USER: apache +ATOM 1 C1 BGLC 1 -0.782 1.463 0.380 1.00 1.00 CARB +ATOM 2 H1 BGLC 1 -0.775 1.400 1.492 1.00 0.00 CARB +ATOM 3 O1 BGLC 1 -1.337 2.710 0.046 1.00 0.50 CARB +ATOM 4 HO1 BGLC 1 -1.260 2.812 -0.905 1.00 0.00 CARB +ATOM 5 C5 BGLC 1 1.162 0.073 0.328 1.00 1.00 CARB +ATOM 6 H5 BGLC 1 1.149 0.033 1.445 1.00 0.00 CARB +ATOM 7 O5 BGLC 1 0.554 1.297 -0.113 1.00 1.00 CARB +ATOM 8 C2 BGLC 1 -1.643 0.339 -0.171 1.00 1.00 CARB +ATOM 9 H2 BGLC 1 -1.610 0.391 -1.286 1.00 0.00 CARB +ATOM 10 O2 BGLC 1 -3.001 0.466 0.233 1.00 0.50 CARB +ATOM 11 HO2 BGLC 1 -3.560 0.732 -0.506 1.00 0.00 CARB +ATOM 12 C3 BGLC 1 -1.070 -0.995 0.256 1.00 1.00 CARB +ATOM 13 H3 BGLC 1 -1.072 -1.034 1.374 1.00 0.00 CARB +ATOM 14 O3 BGLC 1 -1.854 -2.081 -0.221 1.00 0.50 CARB +ATOM 15 HO3 BGLC 1 -2.383 -2.412 0.516 1.00 0.00 CARB +ATOM 16 C4 BGLC 1 0.358 -1.094 -0.224 1.00 1.00 CARB +ATOM 17 H4 BGLC 1 0.373 -1.035 -1.339 1.00 0.00 CARB +ATOM 18 O4 BGLC 1 0.954 -2.322 0.160 1.00 0.50 CARB +ATOM 19 HO4 BGLC 1 0.664 -2.977 -0.495 1.00 0.00 CARB +ATOM 20 C6 BGLC 1 2.604 0.083 -0.133 1.00 1.00 CARB +ATOM 21 H61 BGLC 1 3.112 -0.856 0.180 1.00 0.00 CARB +ATOM 22 H62 BGLC 1 2.647 0.136 -1.245 1.00 0.00 CARB +ATOM 23 O6 BGLC 1 3.319 1.187 0.412 1.00 0.50 CARB +ATOM 24 HO6 BGLC 1 2.952 1.993 0.021 1.00 0.00 CARB +ATOM 25 OH2 TIP3 1 -1.328 -3.419 -6.761 1.00 0.00 SOLV +ATOM 26 H1 TIP3 1 -1.476 -2.452 -6.760 1.00 0.00 SOLV +ATOM 27 H2 TIP3 1 -2.081 -3.717 -7.300 1.00 0.00 SOLV +ATOM 28 OH2 TIP3 2 -2.751 -4.194 -2.655 1.00 0.00 SOLV +ATOM 29 H1 TIP3 2 -2.410 -4.676 -1.878 1.00 0.00 SOLV +ATOM 30 H2 TIP3 2 -3.191 -4.916 -3.149 1.00 0.00 SOLV +ATOM 31 OH2 TIP3 3 -10.493 -4.811 -1.639 1.00 0.00 SOLV +ATOM 32 H1 TIP3 3 -10.464 -5.550 -1.006 1.00 0.00 SOLV +ATOM 33 H2 TIP3 3 -9.554 -4.703 -1.869 1.00 0.00 SOLV +ATOM 34 OH2 TIP3 4 0.924 -1.390 -4.659 1.00 0.00 SOLV +ATOM 35 H1 TIP3 4 0.549 -2.192 -4.247 1.00 0.00 SOLV +ATOM 36 H2 TIP3 4 1.486 -1.067 -3.955 1.00 0.00 SOLV +ATOM 37 OH2 TIP3 5 -9.421 0.213 -3.466 1.00 0.00 SOLV +ATOM 38 H1 TIP3 5 -9.600 -0.715 -3.737 1.00 0.00 SOLV +ATOM 39 H2 TIP3 5 -8.730 0.063 -2.806 1.00 0.00 SOLV +ATOM 40 OH2 TIP3 6 -13.015 -6.771 -7.637 1.00 0.00 SOLV +ATOM 41 H1 TIP3 6 -12.753 -5.927 -7.249 1.00 0.00 SOLV +ATOM 42 H2 TIP3 6 -13.837 -6.959 -7.155 1.00 0.00 SOLV +ATOM 43 OH2 TIP3 7 -11.908 -4.446 -5.293 1.00 0.00 SOLV +ATOM 44 H1 TIP3 7 -11.483 -5.300 -5.075 1.00 0.00 SOLV +ATOM 45 H2 TIP3 7 -11.161 -3.835 -5.322 1.00 0.00 SOLV +ATOM 46 OH2 TIP3 8 -1.850 4.034 -4.410 1.00 0.00 SOLV +ATOM 47 H1 TIP3 8 -1.485 3.263 -4.889 1.00 0.00 SOLV +ATOM 48 H2 TIP3 8 -2.319 3.641 -3.665 1.00 0.00 SOLV +ATOM 49 OH2 TIP3 9 -3.889 -1.683 -2.187 1.00 0.00 SOLV +ATOM 50 H1 TIP3 9 -3.574 -2.521 -2.585 1.00 0.00 SOLV +ATOM 51 H2 TIP3 9 -3.180 -1.565 -1.530 1.00 0.00 SOLV +ATOM 52 OH2 TIP3 10 4.717 -10.280 -1.662 1.00 0.00 SOLV +ATOM 53 H1 TIP3 10 4.865 -9.558 -1.020 1.00 0.00 SOLV +ATOM 54 H2 TIP3 10 5.323 -10.024 -2.384 1.00 0.00 SOLV +ATOM 55 OH2 TIP3 11 -1.084 -7.429 -2.536 1.00 0.00 SOLV +ATOM 56 H1 TIP3 11 -0.997 -8.398 -2.394 1.00 0.00 SOLV +ATOM 57 H2 TIP3 11 -1.311 -7.418 -3.486 1.00 0.00 SOLV +ATOM 58 OH2 TIP3 12 -7.587 -9.418 -5.123 1.00 0.00 SOLV +ATOM 59 H1 TIP3 12 -7.565 -8.554 -5.584 1.00 0.00 SOLV +ATOM 60 H2 TIP3 12 -8.016 -9.970 -5.806 1.00 0.00 SOLV +ATOM 61 OH2 TIP3 13 0.096 -9.008 -6.840 1.00 0.00 SOLV +ATOM 62 H1 TIP3 13 0.581 -9.248 -6.011 1.00 0.00 SOLV +ATOM 63 H2 TIP3 13 0.815 -8.572 -7.338 1.00 0.00 SOLV +ATOM 64 OH2 TIP3 14 -10.874 -6.888 -4.623 1.00 0.00 SOLV +ATOM 65 H1 TIP3 14 -10.349 -7.478 -4.047 1.00 0.00 SOLV +ATOM 66 H2 TIP3 14 -10.752 -7.324 -5.494 1.00 0.00 SOLV +ATOM 67 OH2 TIP3 15 -6.499 -5.457 -4.649 1.00 0.00 SOLV +ATOM 68 H1 TIP3 15 -5.605 -5.788 -4.420 1.00 0.00 SOLV +ATOM 69 H2 TIP3 15 -6.824 -6.152 -5.261 1.00 0.00 SOLV +ATOM 70 OH2 TIP3 16 4.984 -8.526 0.548 1.00 0.00 SOLV +ATOM 71 H1 TIP3 16 4.220 -7.958 0.308 1.00 0.00 SOLV +ATOM 72 H2 TIP3 16 5.050 -8.342 1.500 1.00 0.00 SOLV +ATOM 73 OH2 TIP3 17 -9.153 -10.247 -0.869 1.00 0.00 SOLV +ATOM 74 H1 TIP3 17 -9.474 -9.719 -1.624 1.00 0.00 SOLV +ATOM 75 H2 TIP3 17 -9.815 -10.024 -0.182 1.00 0.00 SOLV +ATOM 76 OH2 TIP3 18 -1.832 -0.805 -7.507 1.00 0.00 SOLV +ATOM 77 H1 TIP3 18 -2.073 -0.871 -8.455 1.00 0.00 SOLV +ATOM 78 H2 TIP3 18 -2.333 -0.006 -7.249 1.00 0.00 SOLV +ATOM 79 OH2 TIP3 19 -6.390 -2.509 -1.253 1.00 0.00 SOLV +ATOM 80 H1 TIP3 19 -6.948 -1.775 -0.908 1.00 0.00 SOLV +ATOM 81 H2 TIP3 19 -5.595 -2.024 -1.560 1.00 0.00 SOLV +ATOM 82 OH2 TIP3 20 1.435 -9.457 -4.594 1.00 0.00 SOLV +ATOM 83 H1 TIP3 20 1.441 -10.309 -4.112 1.00 0.00 SOLV +ATOM 84 H2 TIP3 20 1.838 -8.864 -3.929 1.00 0.00 SOLV +ATOM 85 OH2 TIP3 21 -9.357 -8.696 -3.163 1.00 0.00 SOLV +ATOM 86 H1 TIP3 21 -8.769 -8.111 -2.635 1.00 0.00 SOLV +ATOM 87 H2 TIP3 21 -8.709 -9.057 -3.811 1.00 0.00 SOLV +ATOM 88 OH2 TIP3 22 -8.007 -0.437 -0.325 1.00 0.00 SOLV +ATOM 89 H1 TIP3 22 -7.920 0.536 -0.247 1.00 0.00 SOLV +ATOM 90 H2 TIP3 22 -8.922 -0.550 0.002 1.00 0.00 SOLV +ATOM 91 OH2 TIP3 23 -11.441 -1.187 -9.053 1.00 0.00 SOLV +ATOM 92 H1 TIP3 23 -11.791 -0.694 -9.819 1.00 0.00 SOLV +ATOM 93 H2 TIP3 23 -11.912 -0.790 -8.311 1.00 0.00 SOLV +ATOM 94 OH2 TIP3 24 2.237 -10.976 -0.624 1.00 0.00 SOLV +ATOM 95 H1 TIP3 24 1.569 -11.044 -1.327 1.00 0.00 SOLV +ATOM 96 H2 TIP3 24 3.030 -10.770 -1.165 1.00 0.00 SOLV +ATOM 97 OH2 TIP3 25 -5.503 -12.769 -4.226 1.00 0.00 SOLV +ATOM 98 H1 TIP3 25 -5.181 -13.687 -4.069 1.00 0.00 SOLV +ATOM 99 H2 TIP3 25 -6.265 -12.722 -3.627 1.00 0.00 SOLV +ATOM 100 OH2 TIP3 26 -0.477 2.432 -6.311 1.00 0.00 SOLV +ATOM 101 H1 TIP3 26 -0.049 1.565 -6.505 1.00 0.00 SOLV +ATOM 102 H2 TIP3 26 0.335 2.985 -6.219 1.00 0.00 SOLV +ATOM 103 OH2 TIP3 27 0.766 0.103 -6.960 1.00 0.00 SOLV +ATOM 104 H1 TIP3 27 0.020 -0.373 -7.359 1.00 0.00 SOLV +ATOM 105 H2 TIP3 27 0.929 -0.449 -6.165 1.00 0.00 SOLV +ATOM 106 OH2 TIP3 28 -2.945 -4.224 -8.912 1.00 0.00 SOLV +ATOM 107 H1 TIP3 28 -3.634 -3.572 -9.158 1.00 0.00 SOLV +ATOM 108 H2 TIP3 28 -2.366 -4.202 -9.692 1.00 0.00 SOLV +ATOM 109 OH2 TIP3 29 -2.911 -5.817 -12.225 1.00 0.00 SOLV +ATOM 110 H1 TIP3 29 -2.192 -5.518 -11.641 1.00 0.00 SOLV +ATOM 111 H2 TIP3 29 -2.434 -6.106 -13.009 1.00 0.00 SOLV +ATOM 112 OH2 TIP3 30 4.083 -4.413 -0.627 1.00 0.00 SOLV +ATOM 113 H1 TIP3 30 3.580 -3.592 -0.698 1.00 0.00 SOLV +ATOM 114 H2 TIP3 30 4.711 -4.302 -1.375 1.00 0.00 SOLV +ATOM 115 OH2 TIP3 31 0.711 -4.038 -8.452 1.00 0.00 SOLV +ATOM 116 H1 TIP3 31 0.026 -3.809 -7.779 1.00 0.00 SOLV +ATOM 117 H2 TIP3 31 1.373 -4.466 -7.874 1.00 0.00 SOLV +ATOM 118 OH2 TIP3 32 0.312 -5.962 1.348 1.00 0.00 SOLV +ATOM 119 H1 TIP3 32 0.288 -5.151 1.900 1.00 0.00 SOLV +ATOM 120 H2 TIP3 32 -0.376 -5.746 0.678 1.00 0.00 SOLV +ATOM 121 OH2 TIP3 33 -7.884 -3.548 -6.107 1.00 0.00 SOLV +ATOM 122 H1 TIP3 33 -8.126 -3.979 -6.959 1.00 0.00 SOLV +ATOM 123 H2 TIP3 33 -7.345 -4.242 -5.674 1.00 0.00 SOLV +ATOM 124 OH2 TIP3 34 -6.178 0.318 -3.586 1.00 0.00 SOLV +ATOM 125 H1 TIP3 34 -6.452 0.202 -4.513 1.00 0.00 SOLV +ATOM 126 H2 TIP3 34 -5.500 -0.364 -3.466 1.00 0.00 SOLV +ATOM 127 OH2 TIP3 35 -7.894 -4.467 -2.468 1.00 0.00 SOLV +ATOM 128 H1 TIP3 35 -7.349 -4.726 -3.245 1.00 0.00 SOLV +ATOM 129 H2 TIP3 35 -7.328 -3.782 -2.044 1.00 0.00 SOLV +ATOM 130 OH2 TIP3 36 -6.691 -0.819 2.255 1.00 0.00 SOLV +ATOM 131 H1 TIP3 36 -7.198 -0.063 2.619 1.00 0.00 SOLV +ATOM 132 H2 TIP3 36 -6.992 -0.799 1.336 1.00 0.00 SOLV +ATOM 133 OH2 TIP3 37 -0.684 -4.942 -10.620 1.00 0.00 SOLV +ATOM 134 H1 TIP3 37 -0.159 -4.560 -9.877 1.00 0.00 SOLV +ATOM 135 H2 TIP3 37 -0.228 -4.533 -11.391 1.00 0.00 SOLV +ATOM 136 OH2 TIP3 38 -9.779 -4.332 1.770 1.00 0.00 SOLV +ATOM 137 H1 TIP3 38 -9.642 -3.459 2.197 1.00 0.00 SOLV +ATOM 138 H2 TIP3 38 -10.720 -4.260 1.543 1.00 0.00 SOLV +ATOM 139 OH2 TIP3 39 -3.076 1.691 -7.126 1.00 0.00 SOLV +ATOM 140 H1 TIP3 39 -2.259 2.134 -6.833 1.00 0.00 SOLV +ATOM 141 H2 TIP3 39 -3.255 2.132 -7.972 1.00 0.00 SOLV +ATOM 142 OH2 TIP3 40 -8.528 1.210 2.646 1.00 0.00 SOLV +ATOM 143 H1 TIP3 40 -8.423 1.755 1.846 1.00 0.00 SOLV +ATOM 144 H2 TIP3 40 -9.377 1.504 3.012 1.00 0.00 SOLV +ATOM 145 OH2 TIP3 41 3.228 -12.753 -10.054 1.00 0.00 SOLV +ATOM 146 H1 TIP3 41 2.262 -12.697 -10.170 1.00 0.00 SOLV +ATOM 147 H2 TIP3 41 3.552 -12.006 -10.608 1.00 0.00 SOLV +ATOM 148 OH2 TIP3 42 -8.570 -4.535 -8.626 1.00 0.00 SOLV +ATOM 149 H1 TIP3 42 -9.110 -3.940 -9.192 1.00 0.00 SOLV +ATOM 150 H2 TIP3 42 -8.902 -5.397 -8.897 1.00 0.00 SOLV +ATOM 151 OH2 TIP3 43 4.314 1.489 -11.915 1.00 0.00 SOLV +ATOM 152 H1 TIP3 43 4.527 2.417 -12.122 1.00 0.00 SOLV +ATOM 153 H2 TIP3 43 5.188 1.057 -11.958 1.00 0.00 SOLV +ATOM 154 OH2 TIP3 44 -12.531 -2.276 0.310 1.00 0.00 SOLV +ATOM 155 H1 TIP3 44 -13.147 -2.459 -0.423 1.00 0.00 SOLV +ATOM 156 H2 TIP3 44 -12.616 -3.093 0.834 1.00 0.00 SOLV +ATOM 157 OH2 TIP3 45 -12.646 0.944 -2.748 1.00 0.00 SOLV +ATOM 158 H1 TIP3 45 -11.866 0.618 -3.218 1.00 0.00 SOLV +ATOM 159 H2 TIP3 45 -12.239 1.258 -1.914 1.00 0.00 SOLV +ATOM 160 OH2 TIP3 46 5.450 2.115 3.280 1.00 0.00 SOLV +ATOM 161 H1 TIP3 46 5.227 1.668 2.456 1.00 0.00 SOLV +ATOM 162 H2 TIP3 46 4.545 2.243 3.644 1.00 0.00 SOLV +ATOM 163 OH2 TIP3 47 -3.312 4.488 -8.546 1.00 0.00 SOLV +ATOM 164 H1 TIP3 47 -3.364 4.544 -9.524 1.00 0.00 SOLV +ATOM 165 H2 TIP3 47 -3.592 5.381 -8.279 1.00 0.00 SOLV +ATOM 166 OH2 TIP3 48 -9.515 4.326 -6.393 1.00 0.00 SOLV +ATOM 167 H1 TIP3 48 -9.370 3.886 -5.525 1.00 0.00 SOLV +ATOM 168 H2 TIP3 48 -10.035 3.607 -6.828 1.00 0.00 SOLV +ATOM 169 OH2 TIP3 49 -0.595 4.197 -11.437 1.00 0.00 SOLV +ATOM 170 H1 TIP3 49 -0.035 3.479 -11.803 1.00 0.00 SOLV +ATOM 171 H2 TIP3 49 -0.423 4.090 -10.484 1.00 0.00 SOLV +ATOM 172 OH2 TIP3 50 -0.581 4.123 -8.680 1.00 0.00 SOLV +ATOM 173 H1 TIP3 50 -1.552 4.186 -8.568 1.00 0.00 SOLV +ATOM 174 H2 TIP3 50 -0.349 3.489 -7.980 1.00 0.00 SOLV +ATOM 175 OH2 TIP3 51 2.142 -7.087 3.307 1.00 0.00 SOLV +ATOM 176 H1 TIP3 51 1.497 -6.702 2.688 1.00 0.00 SOLV +ATOM 177 H2 TIP3 51 2.148 -8.023 3.028 1.00 0.00 SOLV +ATOM 178 OH2 TIP3 52 -10.582 -0.413 0.780 1.00 0.00 SOLV +ATOM 179 H1 TIP3 52 -10.251 -0.793 1.620 1.00 0.00 SOLV +ATOM 180 H2 TIP3 52 -11.294 -1.062 0.564 1.00 0.00 SOLV +ATOM 181 OH2 TIP3 53 -8.006 -12.380 -2.307 1.00 0.00 SOLV +ATOM 182 H1 TIP3 53 -8.708 -12.430 -2.996 1.00 0.00 SOLV +ATOM 183 H2 TIP3 53 -8.353 -11.637 -1.777 1.00 0.00 SOLV +ATOM 184 OH2 TIP3 54 -3.544 -12.178 1.720 1.00 0.00 SOLV +ATOM 185 H1 TIP3 54 -3.345 -13.005 2.212 1.00 0.00 SOLV +ATOM 186 H2 TIP3 54 -4.273 -12.471 1.141 1.00 0.00 SOLV +ATOM 187 OH2 TIP3 55 -0.360 -8.669 1.494 1.00 0.00 SOLV +ATOM 188 H1 TIP3 55 -0.930 -8.771 2.292 1.00 0.00 SOLV +ATOM 189 H2 TIP3 55 -0.252 -7.699 1.436 1.00 0.00 SOLV +ATOM 190 OH2 TIP3 56 0.463 -3.875 -12.885 1.00 0.00 SOLV +ATOM 191 H1 TIP3 56 -0.197 -3.608 -13.564 1.00 0.00 SOLV +ATOM 192 H2 TIP3 56 0.817 -2.994 -12.653 1.00 0.00 SOLV +ATOM 193 OH2 TIP3 57 -3.394 -10.169 -11.891 1.00 0.00 SOLV +ATOM 194 H1 TIP3 57 -3.910 -10.419 -11.101 1.00 0.00 SOLV +ATOM 195 H2 TIP3 57 -4.117 -9.901 -12.476 1.00 0.00 SOLV +ATOM 196 OH2 TIP3 58 -7.901 -7.051 -1.494 1.00 0.00 SOLV +ATOM 197 H1 TIP3 58 -8.588 -7.016 -0.793 1.00 0.00 SOLV +ATOM 198 H2 TIP3 58 -7.888 -6.118 -1.792 1.00 0.00 SOLV +ATOM 199 OH2 TIP3 59 -7.853 -7.075 -6.478 1.00 0.00 SOLV +ATOM 200 H1 TIP3 59 -8.820 -7.140 -6.591 1.00 0.00 SOLV +ATOM 201 H2 TIP3 59 -7.573 -7.329 -7.385 1.00 0.00 SOLV +ATOM 202 OH2 TIP3 60 -2.427 -6.706 -7.842 1.00 0.00 SOLV +ATOM 203 H1 TIP3 60 -2.647 -5.802 -8.163 1.00 0.00 SOLV +ATOM 204 H2 TIP3 60 -1.761 -6.988 -8.494 1.00 0.00 SOLV +ATOM 205 OH2 TIP3 61 -3.118 -6.595 3.165 1.00 0.00 SOLV +ATOM 206 H1 TIP3 61 -3.582 -7.348 3.591 1.00 0.00 SOLV +ATOM 207 H2 TIP3 61 -2.298 -6.575 3.698 1.00 0.00 SOLV +ATOM 208 OH2 TIP3 62 -1.487 -7.349 -5.265 1.00 0.00 SOLV +ATOM 209 H1 TIP3 62 -1.911 -6.937 -6.046 1.00 0.00 SOLV +ATOM 210 H2 TIP3 62 -0.999 -8.062 -5.723 1.00 0.00 SOLV +ATOM 211 OH2 TIP3 63 -10.067 -6.964 0.186 1.00 0.00 SOLV +ATOM 212 H1 TIP3 63 -10.015 -6.466 1.015 1.00 0.00 SOLV +ATOM 213 H2 TIP3 63 -10.428 -7.822 0.495 1.00 0.00 SOLV +ATOM 214 OH2 TIP3 64 -6.091 -9.162 -13.233 1.00 0.00 SOLV +ATOM 215 H1 TIP3 64 -6.609 -9.579 -12.519 1.00 0.00 SOLV +ATOM 216 H2 TIP3 64 -6.739 -8.534 -13.595 1.00 0.00 SOLV +ATOM 217 OH2 TIP3 65 -12.976 -10.182 -6.325 1.00 0.00 SOLV +ATOM 218 H1 TIP3 65 -12.615 -10.199 -5.410 1.00 0.00 SOLV +ATOM 219 H2 TIP3 65 -12.393 -9.509 -6.697 1.00 0.00 SOLV +ATOM 220 OH2 TIP3 66 -12.428 -8.755 -10.567 1.00 0.00 SOLV +ATOM 221 H1 TIP3 66 -11.671 -8.268 -10.946 1.00 0.00 SOLV +ATOM 222 H2 TIP3 66 -13.038 -8.708 -11.314 1.00 0.00 SOLV +ATOM 223 OH2 TIP3 67 -1.733 -5.756 -0.528 1.00 0.00 SOLV +ATOM 224 H1 TIP3 67 -1.391 -6.347 -1.243 1.00 0.00 SOLV +ATOM 225 H2 TIP3 67 -2.424 -6.337 -0.146 1.00 0.00 SOLV +ATOM 226 OH2 TIP3 68 -4.765 -9.255 -5.581 1.00 0.00 SOLV +ATOM 227 H1 TIP3 68 -5.671 -9.490 -5.305 1.00 0.00 SOLV +ATOM 228 H2 TIP3 68 -4.225 -9.797 -4.972 1.00 0.00 SOLV +ATOM 229 OH2 TIP3 69 -10.426 -8.001 -7.084 1.00 0.00 SOLV +ATOM 230 H1 TIP3 69 -11.083 -7.780 -7.770 1.00 0.00 SOLV +ATOM 231 H2 TIP3 69 -10.059 -8.861 -7.379 1.00 0.00 SOLV +ATOM 232 OH2 TIP3 70 -7.271 -7.935 -8.997 1.00 0.00 SOLV +ATOM 233 H1 TIP3 70 -6.300 -7.935 -8.861 1.00 0.00 SOLV +ATOM 234 H2 TIP3 70 -7.381 -7.396 -9.815 1.00 0.00 SOLV +ATOM 235 OH2 TIP3 71 -1.302 -10.125 -2.282 1.00 0.00 SOLV +ATOM 236 H1 TIP3 71 -1.799 -10.174 -1.443 1.00 0.00 SOLV +ATOM 237 H2 TIP3 71 -1.925 -10.520 -2.917 1.00 0.00 SOLV +ATOM 238 OH2 TIP3 72 -7.853 -6.612 -11.276 1.00 0.00 SOLV +ATOM 239 H1 TIP3 72 -8.591 -6.811 -11.869 1.00 0.00 SOLV +ATOM 240 H2 TIP3 72 -7.147 -6.336 -11.897 1.00 0.00 SOLV +ATOM 241 OH2 TIP3 73 2.636 5.209 4.067 1.00 0.00 SOLV +ATOM 242 H1 TIP3 73 2.914 5.637 3.239 1.00 0.00 SOLV +ATOM 243 H2 TIP3 73 3.357 5.459 4.674 1.00 0.00 SOLV +ATOM 244 OH2 TIP3 74 -9.751 -1.890 3.126 1.00 0.00 SOLV +ATOM 245 H1 TIP3 74 -8.965 -1.753 3.684 1.00 0.00 SOLV +ATOM 246 H2 TIP3 74 -10.462 -1.806 3.791 1.00 0.00 SOLV +ATOM 247 OH2 TIP3 75 -4.068 -6.488 -3.645 1.00 0.00 SOLV +ATOM 248 H1 TIP3 75 -3.518 -7.086 -4.176 1.00 0.00 SOLV +ATOM 249 H2 TIP3 75 -4.410 -7.097 -2.955 1.00 0.00 SOLV +ATOM 250 OH2 TIP3 76 -9.110 -10.499 -7.261 1.00 0.00 SOLV +ATOM 251 H1 TIP3 76 -9.696 -11.277 -7.164 1.00 0.00 SOLV +ATOM 252 H2 TIP3 76 -8.293 -10.916 -7.578 1.00 0.00 SOLV +ATOM 253 OH2 TIP3 77 -5.283 -7.935 -1.604 1.00 0.00 SOLV +ATOM 254 H1 TIP3 77 -6.138 -7.473 -1.484 1.00 0.00 SOLV +ATOM 255 H2 TIP3 77 -4.766 -7.666 -0.815 1.00 0.00 SOLV +ATOM 256 OH2 TIP3 78 -4.870 -2.301 -9.572 1.00 0.00 SOLV +ATOM 257 H1 TIP3 78 -5.568 -2.768 -10.084 1.00 0.00 SOLV +ATOM 258 H2 TIP3 78 -5.353 -2.109 -8.733 1.00 0.00 SOLV +ATOM 259 OH2 TIP3 79 -0.709 -9.540 -11.746 1.00 0.00 SOLV +ATOM 260 H1 TIP3 79 -1.656 -9.783 -11.859 1.00 0.00 SOLV +ATOM 261 H2 TIP3 79 -0.767 -8.795 -11.119 1.00 0.00 SOLV +ATOM 262 OH2 TIP3 80 -0.455 -7.576 -9.771 1.00 0.00 SOLV +ATOM 263 H1 TIP3 80 0.431 -7.633 -9.366 1.00 0.00 SOLV +ATOM 264 H2 TIP3 80 -0.437 -6.678 -10.165 1.00 0.00 SOLV +ATOM 265 OH2 TIP3 81 -9.409 -2.506 -4.064 1.00 0.00 SOLV +ATOM 266 H1 TIP3 81 -8.906 -2.789 -4.856 1.00 0.00 SOLV +ATOM 267 H2 TIP3 81 -9.106 -3.153 -3.409 1.00 0.00 SOLV +ATOM 268 OH2 TIP3 82 -2.715 -0.821 -10.086 1.00 0.00 SOLV +ATOM 269 H1 TIP3 82 -3.057 0.101 -10.057 1.00 0.00 SOLV +ATOM 270 H2 TIP3 82 -3.542 -1.339 -9.964 1.00 0.00 SOLV +ATOM 271 OH2 TIP3 83 -12.718 -4.503 1.983 1.00 0.00 SOLV +ATOM 272 H1 TIP3 83 -12.360 -4.876 2.816 1.00 0.00 SOLV +ATOM 273 H2 TIP3 83 -13.470 -5.102 1.794 1.00 0.00 SOLV +ATOM 274 OH2 TIP3 84 -5.227 -4.869 3.526 1.00 0.00 SOLV +ATOM 275 H1 TIP3 84 -5.820 -5.113 2.798 1.00 0.00 SOLV +ATOM 276 H2 TIP3 84 -4.423 -5.385 3.309 1.00 0.00 SOLV +ATOM 277 OH2 TIP3 85 4.344 -6.984 -9.928 1.00 0.00 SOLV +ATOM 278 H1 TIP3 85 3.983 -7.202 -10.823 1.00 0.00 SOLV +ATOM 279 H2 TIP3 85 4.539 -6.036 -10.097 1.00 0.00 SOLV +ATOM 280 OH2 TIP3 86 4.662 -1.369 2.694 1.00 0.00 SOLV +ATOM 281 H1 TIP3 86 4.032 -0.647 2.569 1.00 0.00 SOLV +ATOM 282 H2 TIP3 86 5.141 -1.387 1.836 1.00 0.00 SOLV +ATOM 283 OH2 TIP3 87 3.201 1.637 -9.403 1.00 0.00 SOLV +ATOM 284 H1 TIP3 87 2.533 0.963 -9.227 1.00 0.00 SOLV +ATOM 285 H2 TIP3 87 3.442 1.456 -10.336 1.00 0.00 SOLV +ATOM 286 OH2 TIP3 88 0.151 -3.451 -2.917 1.00 0.00 SOLV +ATOM 287 H1 TIP3 88 -0.811 -3.587 -2.878 1.00 0.00 SOLV +ATOM 288 H2 TIP3 88 0.444 -4.252 -3.397 1.00 0.00 SOLV +ATOM 289 OH2 TIP3 89 -7.178 0.608 -6.301 1.00 0.00 SOLV +ATOM 290 H1 TIP3 89 -6.898 0.851 -7.195 1.00 0.00 SOLV +ATOM 291 H2 TIP3 89 -8.136 0.521 -6.399 1.00 0.00 SOLV +ATOM 292 OH2 TIP3 90 -11.945 -4.474 -11.813 1.00 0.00 SOLV +ATOM 293 H1 TIP3 90 -11.270 -4.000 -11.279 1.00 0.00 SOLV +ATOM 294 H2 TIP3 90 -12.773 -4.137 -11.427 1.00 0.00 SOLV +ATOM 295 OH2 TIP3 91 -6.258 -1.752 -7.358 1.00 0.00 SOLV +ATOM 296 H1 TIP3 91 -6.439 -1.001 -6.773 1.00 0.00 SOLV +ATOM 297 H2 TIP3 91 -6.828 -2.437 -6.953 1.00 0.00 SOLV +ATOM 298 OH2 TIP3 92 -5.058 2.675 -0.460 1.00 0.00 SOLV +ATOM 299 H1 TIP3 92 -4.415 3.314 -0.835 1.00 0.00 SOLV +ATOM 300 H2 TIP3 92 -4.651 2.495 0.404 1.00 0.00 SOLV +ATOM 301 OH2 TIP3 93 -6.875 3.389 -7.313 1.00 0.00 SOLV +ATOM 302 H1 TIP3 93 -7.435 2.958 -6.647 1.00 0.00 SOLV +ATOM 303 H2 TIP3 93 -5.996 3.276 -6.920 1.00 0.00 SOLV +ATOM 304 OH2 TIP3 94 0.801 -1.107 -12.390 1.00 0.00 SOLV +ATOM 305 H1 TIP3 94 1.040 -1.172 -11.435 1.00 0.00 SOLV +ATOM 306 H2 TIP3 94 -0.155 -0.885 -12.345 1.00 0.00 SOLV +ATOM 307 OH2 TIP3 95 5.046 4.178 -11.996 1.00 0.00 SOLV +ATOM 308 H1 TIP3 95 5.678 4.839 -11.647 1.00 0.00 SOLV +ATOM 309 H2 TIP3 95 4.215 4.561 -11.638 1.00 0.00 SOLV +ATOM 310 OH2 TIP3 96 -10.896 -9.434 1.236 1.00 0.00 SOLV +ATOM 311 H1 TIP3 96 -11.681 -9.100 1.725 1.00 0.00 SOLV +ATOM 312 H2 TIP3 96 -10.718 -10.241 1.752 1.00 0.00 SOLV +ATOM 313 OH2 TIP3 97 1.641 -1.802 -9.937 1.00 0.00 SOLV +ATOM 314 H1 TIP3 97 1.211 -2.480 -9.386 1.00 0.00 SOLV +ATOM 315 H2 TIP3 97 2.562 -1.863 -9.620 1.00 0.00 SOLV +ATOM 316 OH2 TIP3 98 -11.295 2.047 -0.566 1.00 0.00 SOLV +ATOM 317 H1 TIP3 98 -11.009 1.237 -0.092 1.00 0.00 SOLV +ATOM 318 H2 TIP3 98 -11.082 2.735 0.085 1.00 0.00 SOLV +ATOM 319 OH2 TIP3 99 -4.922 0.164 -13.084 1.00 0.00 SOLV +ATOM 320 H1 TIP3 99 -5.112 -0.273 -13.929 1.00 0.00 SOLV +ATOM 321 H2 TIP3 99 -5.795 0.158 -12.662 1.00 0.00 SOLV +ATOM 322 OH2 TIP3 100 -6.831 0.357 -10.576 1.00 0.00 SOLV +ATOM 323 H1 TIP3 100 -6.165 -0.134 -10.086 1.00 0.00 SOLV +ATOM 324 H2 TIP3 100 -6.558 1.289 -10.435 1.00 0.00 SOLV +ATOM 325 OH2 TIP3 101 -10.026 -3.067 -10.420 1.00 0.00 SOLV +ATOM 326 H1 TIP3 101 -10.450 -2.344 -9.899 1.00 0.00 SOLV +ATOM 327 H2 TIP3 101 -9.542 -2.576 -11.109 1.00 0.00 SOLV +ATOM 328 OH2 TIP3 102 -2.469 -10.055 0.259 1.00 0.00 SOLV +ATOM 329 H1 TIP3 102 -1.628 -9.813 0.693 1.00 0.00 SOLV +ATOM 330 H2 TIP3 102 -2.786 -10.806 0.807 1.00 0.00 SOLV +ATOM 331 OH2 TIP3 103 -1.221 -10.542 -8.634 1.00 0.00 SOLV +ATOM 332 H1 TIP3 103 -1.280 -9.867 -9.326 1.00 0.00 SOLV +ATOM 333 H2 TIP3 103 -0.800 -10.014 -7.916 1.00 0.00 SOLV +ATOM 334 OH2 TIP3 104 -3.722 1.687 -10.054 1.00 0.00 SOLV +ATOM 335 H1 TIP3 104 -4.556 2.196 -10.031 1.00 0.00 SOLV +ATOM 336 H2 TIP3 104 -3.370 1.969 -10.923 1.00 0.00 SOLV +ATOM 337 OH2 TIP3 105 -4.685 -8.248 -8.105 1.00 0.00 SOLV +ATOM 338 H1 TIP3 105 -3.911 -7.649 -8.031 1.00 0.00 SOLV +ATOM 339 H2 TIP3 105 -4.724 -8.578 -7.177 1.00 0.00 SOLV +ATOM 340 OH2 TIP3 106 -3.591 -7.476 0.539 1.00 0.00 SOLV +ATOM 341 H1 TIP3 106 -3.499 -7.242 1.485 1.00 0.00 SOLV +ATOM 342 H2 TIP3 106 -3.288 -8.409 0.522 1.00 0.00 SOLV +ATOM 343 OH2 TIP3 107 -3.481 -11.775 -7.607 1.00 0.00 SOLV +ATOM 344 H1 TIP3 107 -3.450 -11.349 -6.738 1.00 0.00 SOLV +ATOM 345 H2 TIP3 107 -2.678 -11.391 -8.022 1.00 0.00 SOLV +ATOM 346 OH2 TIP3 108 -6.136 2.942 -9.953 1.00 0.00 SOLV +ATOM 347 H1 TIP3 108 -6.147 3.834 -10.365 1.00 0.00 SOLV +ATOM 348 H2 TIP3 108 -6.419 3.143 -9.043 1.00 0.00 SOLV +ATOM 349 OH2 TIP3 109 -7.513 -10.093 -10.878 1.00 0.00 SOLV +ATOM 350 H1 TIP3 109 -7.689 -9.384 -10.233 1.00 0.00 SOLV +ATOM 351 H2 TIP3 109 -6.699 -10.472 -10.490 1.00 0.00 SOLV +ATOM 352 OH2 TIP3 110 2.170 -9.553 1.836 1.00 0.00 SOLV +ATOM 353 H1 TIP3 110 1.212 -9.371 1.730 1.00 0.00 SOLV +ATOM 354 H2 TIP3 110 2.360 -9.873 0.933 1.00 0.00 SOLV +ATOM 355 OH2 TIP3 111 0.891 -5.817 -4.276 1.00 0.00 SOLV +ATOM 356 H1 TIP3 111 0.053 -6.286 -4.430 1.00 0.00 SOLV +ATOM 357 H2 TIP3 111 1.367 -6.449 -3.696 1.00 0.00 SOLV +ATOM 358 OH2 TIP3 112 -9.327 0.255 -11.721 1.00 0.00 SOLV +ATOM 359 H1 TIP3 112 -8.493 0.325 -11.204 1.00 0.00 SOLV +ATOM 360 H2 TIP3 112 -9.074 -0.521 -12.260 1.00 0.00 SOLV +ATOM 361 OH2 TIP3 113 -10.950 -7.139 -12.294 1.00 0.00 SOLV +ATOM 362 H1 TIP3 113 -11.180 -6.195 -12.208 1.00 0.00 SOLV +ATOM 363 H2 TIP3 113 -10.956 -7.257 -13.261 1.00 0.00 SOLV +ATOM 364 OH2 TIP3 114 2.336 3.703 -2.429 1.00 0.00 SOLV +ATOM 365 H1 TIP3 114 2.168 4.366 -3.131 1.00 0.00 SOLV +ATOM 366 H2 TIP3 114 3.316 3.695 -2.415 1.00 0.00 SOLV +ATOM 367 OH2 TIP3 115 -10.145 -12.514 -4.077 1.00 0.00 SOLV +ATOM 368 H1 TIP3 115 -10.223 -12.449 -5.051 1.00 0.00 SOLV +ATOM 369 H2 TIP3 115 -10.525 -13.411 -3.963 1.00 0.00 SOLV +ATOM 370 OH2 TIP3 116 -10.824 2.284 -7.529 1.00 0.00 SOLV +ATOM 371 H1 TIP3 116 -11.619 2.390 -6.973 1.00 0.00 SOLV +ATOM 372 H2 TIP3 116 -11.147 2.519 -8.424 1.00 0.00 SOLV +ATOM 373 OH2 TIP3 117 -11.656 4.481 4.034 1.00 0.00 SOLV +ATOM 374 H1 TIP3 117 -11.068 4.393 4.810 1.00 0.00 SOLV +ATOM 375 H2 TIP3 117 -11.611 3.556 3.711 1.00 0.00 SOLV +ATOM 376 OH2 TIP3 118 -3.349 2.354 -12.728 1.00 0.00 SOLV +ATOM 377 H1 TIP3 118 -4.008 1.647 -12.906 1.00 0.00 SOLV +ATOM 378 H2 TIP3 118 -2.787 2.255 -13.512 1.00 0.00 SOLV +ATOM 379 OH2 TIP3 119 -0.284 0.799 3.908 1.00 0.00 SOLV +ATOM 380 H1 TIP3 119 -0.981 0.304 4.384 1.00 0.00 SOLV +ATOM 381 H2 TIP3 119 -0.021 1.417 4.605 1.00 0.00 SOLV +ATOM 382 OH2 TIP3 120 1.110 2.233 -12.334 1.00 0.00 SOLV +ATOM 383 H1 TIP3 120 1.415 1.326 -12.461 1.00 0.00 SOLV +ATOM 384 H2 TIP3 120 1.681 2.731 -12.951 1.00 0.00 SOLV +ATOM 385 OH2 TIP3 121 -11.956 -2.146 4.820 1.00 0.00 SOLV +ATOM 386 H1 TIP3 121 -11.721 -3.091 4.764 1.00 0.00 SOLV +ATOM 387 H2 TIP3 121 -12.840 -2.178 4.400 1.00 0.00 SOLV +ATOM 388 OH2 TIP3 122 -8.316 -2.141 -12.574 1.00 0.00 SOLV +ATOM 389 H1 TIP3 122 -7.656 -2.628 -12.043 1.00 0.00 SOLV +ATOM 390 H2 TIP3 122 -8.148 -2.541 -13.456 1.00 0.00 SOLV +ATOM 391 OH2 TIP3 123 -5.629 -2.234 4.359 1.00 0.00 SOLV +ATOM 392 H1 TIP3 123 -5.808 -1.683 3.567 1.00 0.00 SOLV +ATOM 393 H2 TIP3 123 -5.376 -3.088 3.967 1.00 0.00 SOLV +ATOM 394 OH2 TIP3 124 -1.895 -0.865 -12.659 1.00 0.00 SOLV +ATOM 395 H1 TIP3 124 -2.200 -0.965 -11.736 1.00 0.00 SOLV +ATOM 396 H2 TIP3 124 -2.703 -0.541 -13.087 1.00 0.00 SOLV +ATOM 397 OH2 TIP3 125 -11.302 -4.865 4.424 1.00 0.00 SOLV +ATOM 398 H1 TIP3 125 -10.375 -5.085 4.251 1.00 0.00 SOLV +ATOM 399 H2 TIP3 125 -11.337 -4.847 5.403 1.00 0.00 SOLV +ATOM 400 OH2 TIP3 126 -6.740 -3.756 -10.913 1.00 0.00 SOLV +ATOM 401 H1 TIP3 126 -7.250 -4.312 -10.301 1.00 0.00 SOLV +ATOM 402 H2 TIP3 126 -6.288 -4.433 -11.466 1.00 0.00 SOLV +ATOM 403 OH2 TIP3 127 -7.476 -5.897 1.698 1.00 0.00 SOLV +ATOM 404 H1 TIP3 127 -8.226 -5.265 1.693 1.00 0.00 SOLV +ATOM 405 H2 TIP3 127 -6.847 -5.454 1.084 1.00 0.00 SOLV +ATOM 406 OH2 TIP3 128 -5.621 -5.638 -12.573 1.00 0.00 SOLV +ATOM 407 H1 TIP3 128 -5.658 -6.067 -13.435 1.00 0.00 SOLV +ATOM 408 H2 TIP3 128 -4.651 -5.664 -12.390 1.00 0.00 SOLV +ATOM 409 OH2 TIP3 129 -2.192 -3.090 5.101 1.00 0.00 SOLV +ATOM 410 H1 TIP3 129 -1.427 -3.629 4.880 1.00 0.00 SOLV +ATOM 411 H2 TIP3 129 -2.790 -3.743 5.498 1.00 0.00 SOLV +ATOM 412 OH2 TIP3 130 -6.873 -8.434 2.491 1.00 0.00 SOLV +ATOM 413 H1 TIP3 130 -6.804 -8.964 1.669 1.00 0.00 SOLV +ATOM 414 H2 TIP3 130 -7.087 -7.545 2.125 1.00 0.00 SOLV +ATOM 415 OH2 TIP3 131 -6.616 -9.782 0.059 1.00 0.00 SOLV +ATOM 416 H1 TIP3 131 -6.152 -9.285 -0.644 1.00 0.00 SOLV +ATOM 417 H2 TIP3 131 -7.519 -9.867 -0.315 1.00 0.00 SOLV +ATOM 418 OH2 TIP3 132 -5.584 -4.658 0.255 1.00 0.00 SOLV +ATOM 419 H1 TIP3 132 -4.652 -4.727 0.027 1.00 0.00 SOLV +ATOM 420 H2 TIP3 132 -5.861 -3.860 -0.245 1.00 0.00 SOLV +ATOM 421 OH2 TIP3 133 -0.937 -6.780 4.965 1.00 0.00 SOLV +ATOM 422 H1 TIP3 133 -0.578 -7.669 4.826 1.00 0.00 SOLV +ATOM 423 H2 TIP3 133 -0.146 -6.271 5.222 1.00 0.00 SOLV +ATOM 424 OH2 TIP3 134 0.642 -3.787 3.046 1.00 0.00 SOLV +ATOM 425 H1 TIP3 134 0.442 -2.972 2.566 1.00 0.00 SOLV +ATOM 426 H2 TIP3 134 1.628 -3.752 3.047 1.00 0.00 SOLV +ATOM 427 OH2 TIP3 135 -8.456 -7.785 4.785 1.00 0.00 SOLV +ATOM 428 H1 TIP3 135 -9.285 -8.302 4.676 1.00 0.00 SOLV +ATOM 429 H2 TIP3 135 -8.035 -7.903 3.911 1.00 0.00 SOLV +ATOM 430 OH2 TIP3 136 -5.891 -12.425 0.182 1.00 0.00 SOLV +ATOM 431 H1 TIP3 136 -6.039 -11.456 0.261 1.00 0.00 SOLV +ATOM 432 H2 TIP3 136 -6.143 -12.569 -0.739 1.00 0.00 SOLV +ATOM 433 OH2 TIP3 137 -4.588 -8.743 4.050 1.00 0.00 SOLV +ATOM 434 H1 TIP3 137 -5.034 -8.932 4.899 1.00 0.00 SOLV +ATOM 435 H2 TIP3 137 -5.376 -8.667 3.469 1.00 0.00 SOLV +ATOM 436 OH2 TIP3 138 -1.865 -9.284 3.609 1.00 0.00 SOLV +ATOM 437 H1 TIP3 138 -2.809 -9.315 3.859 1.00 0.00 SOLV +ATOM 438 H2 TIP3 138 -1.453 -9.937 4.209 1.00 0.00 SOLV +ATOM 439 OH2 TIP3 139 -0.349 -10.836 5.348 1.00 0.00 SOLV +ATOM 440 H1 TIP3 139 -0.696 -11.717 5.521 1.00 0.00 SOLV +ATOM 441 H2 TIP3 139 -0.590 -10.354 6.173 1.00 0.00 SOLV +ATOM 442 OH2 TIP3 140 -10.542 -9.538 4.619 1.00 0.00 SOLV +ATOM 443 H1 TIP3 140 -10.525 -10.310 4.014 1.00 0.00 SOLV +ATOM 444 H2 TIP3 140 -10.422 -9.999 5.478 1.00 0.00 SOLV +ATOM 445 OH2 TIP3 141 -5.042 -11.613 4.909 1.00 0.00 SOLV +ATOM 446 H1 TIP3 141 -4.787 -11.494 3.987 1.00 0.00 SOLV +ATOM 447 H2 TIP3 141 -5.685 -10.881 5.064 1.00 0.00 SOLV +ATOM 448 OH2 TIP3 142 -5.858 5.537 -10.796 1.00 0.00 SOLV +ATOM 449 H1 TIP3 142 -4.909 5.371 -10.990 1.00 0.00 SOLV +ATOM 450 H2 TIP3 142 -6.083 6.136 -11.521 1.00 0.00 SOLV +ATOM 451 OH2 TIP3 143 -12.106 -0.105 -11.493 1.00 0.00 SOLV +ATOM 452 H1 TIP3 143 -11.166 0.172 -11.551 1.00 0.00 SOLV +ATOM 453 H2 TIP3 143 -12.245 -0.450 -12.385 1.00 0.00 SOLV +ATOM 454 OH2 TIP3 144 -12.439 3.065 -5.306 1.00 0.00 SOLV +ATOM 455 H1 TIP3 144 -13.356 2.870 -5.055 1.00 0.00 SOLV +ATOM 456 H2 TIP3 144 -12.041 3.204 -4.431 1.00 0.00 SOLV +ATOM 457 OH2 TIP3 145 5.045 4.025 -2.139 1.00 0.00 SOLV +ATOM 458 H1 TIP3 145 5.172 4.689 -1.436 1.00 0.00 SOLV +ATOM 459 H2 TIP3 145 5.918 4.044 -2.569 1.00 0.00 SOLV +ATOM 460 OH2 TIP3 146 2.908 -0.847 5.581 1.00 0.00 SOLV +ATOM 461 H1 TIP3 146 2.016 -0.662 5.943 1.00 0.00 SOLV +ATOM 462 H2 TIP3 146 3.413 -0.101 5.961 1.00 0.00 SOLV +ATOM 463 OH2 TIP3 147 4.275 -2.421 -9.040 1.00 0.00 SOLV +ATOM 464 H1 TIP3 147 5.011 -1.777 -8.989 1.00 0.00 SOLV +ATOM 465 H2 TIP3 147 4.467 -3.000 -8.273 1.00 0.00 SOLV +ATOM 466 OH2 TIP3 148 4.844 -4.449 -7.185 1.00 0.00 SOLV +ATOM 467 H1 TIP3 148 3.974 -4.787 -6.879 1.00 0.00 SOLV +ATOM 468 H2 TIP3 148 5.332 -4.309 -6.348 1.00 0.00 SOLV +ATOM 469 OH2 TIP3 149 4.833 -1.503 -2.005 1.00 0.00 SOLV +ATOM 470 H1 TIP3 149 5.205 -2.255 -2.502 1.00 0.00 SOLV +ATOM 471 H2 TIP3 149 5.144 -0.731 -2.520 1.00 0.00 SOLV +ATOM 472 OH2 TIP3 150 4.749 -4.405 -10.838 1.00 0.00 SOLV +ATOM 473 H1 TIP3 150 4.067 -4.201 -11.490 1.00 0.00 SOLV +ATOM 474 H2 TIP3 150 4.585 -3.691 -10.181 1.00 0.00 SOLV +ATOM 475 OH2 TIP3 151 3.398 -7.265 -12.429 1.00 0.00 SOLV +ATOM 476 H1 TIP3 151 3.208 -6.694 -13.193 1.00 0.00 SOLV +ATOM 477 H2 TIP3 151 2.868 -8.059 -12.649 1.00 0.00 SOLV +ATOM 478 OH2 TIP3 152 2.303 -5.529 -6.658 1.00 0.00 SOLV +ATOM 479 H1 TIP3 152 2.180 -6.444 -6.956 1.00 0.00 SOLV +ATOM 480 H2 TIP3 152 1.841 -5.536 -5.790 1.00 0.00 SOLV +ATOM 481 OH2 TIP3 153 -12.830 -3.899 -2.719 1.00 0.00 SOLV +ATOM 482 H1 TIP3 153 -12.569 -3.802 -3.654 1.00 0.00 SOLV +ATOM 483 H2 TIP3 153 -11.961 -4.025 -2.279 1.00 0.00 SOLV +ATOM 484 OH2 TIP3 154 3.333 -3.700 3.131 1.00 0.00 SOLV +ATOM 485 H1 TIP3 154 3.930 -4.434 2.871 1.00 0.00 SOLV +ATOM 486 H2 TIP3 154 3.868 -2.903 2.923 1.00 0.00 SOLV +ATOM 487 OH2 TIP3 155 4.627 -6.064 2.790 1.00 0.00 SOLV +ATOM 488 H1 TIP3 155 3.737 -6.425 2.992 1.00 0.00 SOLV +ATOM 489 H2 TIP3 155 5.186 -6.803 3.112 1.00 0.00 SOLV +ATOM 490 OH2 TIP3 156 1.765 -9.431 -12.899 1.00 0.00 SOLV +ATOM 491 H1 TIP3 156 2.326 -10.124 -12.513 1.00 0.00 SOLV +ATOM 492 H2 TIP3 156 0.923 -9.555 -12.407 1.00 0.00 SOLV +ATOM 493 OH2 TIP3 157 2.135 -7.961 -8.406 1.00 0.00 SOLV +ATOM 494 H1 TIP3 157 2.476 -8.881 -8.305 1.00 0.00 SOLV +ATOM 495 H2 TIP3 157 2.880 -7.561 -8.898 1.00 0.00 SOLV +ATOM 496 OH2 TIP3 158 2.511 -7.594 -2.824 1.00 0.00 SOLV +ATOM 497 H1 TIP3 158 3.481 -7.513 -2.971 1.00 0.00 SOLV +ATOM 498 H2 TIP3 158 2.478 -7.453 -1.859 1.00 0.00 SOLV +ATOM 499 OH2 TIP3 159 2.866 -6.825 -0.119 1.00 0.00 SOLV +ATOM 500 H1 TIP3 159 2.034 -6.558 0.304 1.00 0.00 SOLV +ATOM 501 H2 TIP3 159 3.305 -5.955 -0.256 1.00 0.00 SOLV +ATOM 502 OH2 TIP3 160 -12.706 -8.697 3.225 1.00 0.00 SOLV +ATOM 503 H1 TIP3 160 -11.949 -8.902 3.807 1.00 0.00 SOLV +ATOM 504 H2 TIP3 160 -13.443 -8.930 3.825 1.00 0.00 SOLV +ATOM 505 OH2 TIP3 161 5.760 -12.221 4.939 1.00 0.00 SOLV +ATOM 506 H1 TIP3 161 5.341 -13.081 4.720 1.00 0.00 SOLV +ATOM 507 H2 TIP3 161 5.254 -11.617 4.353 1.00 0.00 SOLV +ATOM 508 OH2 TIP3 162 2.941 -10.597 -8.043 1.00 0.00 SOLV +ATOM 509 H1 TIP3 162 2.997 -11.030 -7.172 1.00 0.00 SOLV +ATOM 510 H2 TIP3 162 2.663 -11.335 -8.605 1.00 0.00 SOLV +ATOM 511 OH2 TIP3 163 -11.634 -10.172 -3.966 1.00 0.00 SOLV +ATOM 512 H1 TIP3 163 -11.178 -11.024 -3.827 1.00 0.00 SOLV +ATOM 513 H2 TIP3 163 -11.017 -9.558 -3.535 1.00 0.00 SOLV +ATOM 514 OH2 TIP3 164 -13.299 -6.551 -3.242 1.00 0.00 SOLV +ATOM 515 H1 TIP3 164 -12.420 -6.777 -3.595 1.00 0.00 SOLV +ATOM 516 H2 TIP3 164 -13.143 -5.644 -2.909 1.00 0.00 SOLV +ATOM 517 OH2 TIP3 165 4.341 -10.706 3.193 1.00 0.00 SOLV +ATOM 518 H1 TIP3 165 3.495 -10.231 3.065 1.00 0.00 SOLV +ATOM 519 H2 TIP3 165 4.254 -11.364 2.470 1.00 0.00 SOLV +ATOM 520 OH2 TIP3 166 4.104 -10.650 -11.515 1.00 0.00 SOLV +ATOM 521 H1 TIP3 166 4.358 -10.857 -12.432 1.00 0.00 SOLV +ATOM 522 H2 TIP3 166 4.901 -10.189 -11.189 1.00 0.00 SOLV +ATOM 523 OH2 TIP3 167 -13.359 -11.011 -9.300 1.00 0.00 SOLV +ATOM 524 H1 TIP3 167 -13.347 -10.839 -8.353 1.00 0.00 SOLV +ATOM 525 H2 TIP3 167 -12.833 -10.256 -9.656 1.00 0.00 SOLV +ATOM 526 OH2 TIP3 168 1.621 4.126 -6.440 1.00 0.00 SOLV +ATOM 527 H1 TIP3 168 2.350 4.151 -7.092 1.00 0.00 SOLV +ATOM 528 H2 TIP3 168 1.977 4.657 -5.709 1.00 0.00 SOLV +ATOM 529 OH2 TIP3 169 -11.263 1.784 3.683 1.00 0.00 SOLV +ATOM 530 H1 TIP3 169 -11.857 1.153 3.260 1.00 0.00 SOLV +ATOM 531 H2 TIP3 169 -11.496 1.661 4.616 1.00 0.00 SOLV +ATOM 532 OH2 TIP3 170 -7.778 2.304 0.121 1.00 0.00 SOLV +ATOM 533 H1 TIP3 170 -8.022 3.237 -0.054 1.00 0.00 SOLV +ATOM 534 H2 TIP3 170 -6.805 2.368 0.043 1.00 0.00 SOLV +ATOM 535 OH2 TIP3 171 -4.191 3.801 2.993 1.00 0.00 SOLV +ATOM 536 H1 TIP3 171 -3.988 3.179 3.732 1.00 0.00 SOLV +ATOM 537 H2 TIP3 171 -3.302 4.158 2.819 1.00 0.00 SOLV +ATOM 538 OH2 TIP3 172 -1.726 4.911 2.383 1.00 0.00 SOLV +ATOM 539 H1 TIP3 172 -1.198 4.217 1.959 1.00 0.00 SOLV +ATOM 540 H2 TIP3 172 -1.160 5.171 3.144 1.00 0.00 SOLV +ATOM 541 OH2 TIP3 173 3.707 -12.474 1.191 1.00 0.00 SOLV +ATOM 542 H1 TIP3 173 3.086 -11.963 0.627 1.00 0.00 SOLV +ATOM 543 H2 TIP3 173 3.170 -13.246 1.413 1.00 0.00 SOLV +ATOM 544 OH2 TIP3 174 -11.075 5.258 0.481 1.00 0.00 SOLV +ATOM 545 H1 TIP3 174 -12.024 5.460 0.371 1.00 0.00 SOLV +ATOM 546 H2 TIP3 174 -10.873 5.799 1.266 1.00 0.00 SOLV +ATOM 547 OH2 TIP3 175 -8.381 4.946 -0.408 1.00 0.00 SOLV +ATOM 548 H1 TIP3 175 -9.318 5.091 -0.160 1.00 0.00 SOLV +ATOM 549 H2 TIP3 175 -8.327 5.429 -1.257 1.00 0.00 SOLV +ATOM 550 OH2 TIP3 176 -3.485 4.572 -1.755 1.00 0.00 SOLV +ATOM 551 H1 TIP3 176 -4.004 5.181 -2.291 1.00 0.00 SOLV +ATOM 552 H2 TIP3 176 -3.215 5.151 -1.009 1.00 0.00 SOLV +ATOM 553 OH2 TIP3 177 1.659 4.839 -0.068 1.00 0.00 SOLV +ATOM 554 H1 TIP3 177 1.219 5.576 -0.500 1.00 0.00 SOLV +ATOM 555 H2 TIP3 177 1.799 4.240 -0.835 1.00 0.00 SOLV +ATOM 556 OH2 TIP3 178 -11.124 3.706 -2.866 1.00 0.00 SOLV +ATOM 557 H1 TIP3 178 -11.219 3.218 -2.024 1.00 0.00 SOLV +ATOM 558 H2 TIP3 178 -10.270 3.358 -3.193 1.00 0.00 SOLV +ATOM 559 OH2 TIP3 179 -8.860 2.816 -4.192 1.00 0.00 SOLV +ATOM 560 H1 TIP3 179 -9.043 1.862 -4.026 1.00 0.00 SOLV +ATOM 561 H2 TIP3 179 -7.997 2.919 -3.734 1.00 0.00 SOLV +ATOM 562 OH2 TIP3 180 -6.406 2.956 -2.983 1.00 0.00 SOLV +ATOM 563 H1 TIP3 180 -6.239 2.010 -3.206 1.00 0.00 SOLV +ATOM 564 H2 TIP3 180 -6.068 2.961 -2.068 1.00 0.00 SOLV +ATOM 565 OH2 TIP3 181 -3.172 -11.161 -4.284 1.00 0.00 SOLV +ATOM 566 H1 TIP3 181 -3.880 -11.828 -4.179 1.00 0.00 SOLV +ATOM 567 H2 TIP3 181 -2.413 -11.702 -4.601 1.00 0.00 SOLV +ATOM 568 OH2 TIP3 182 1.978 -11.939 -3.572 1.00 0.00 SOLV +ATOM 569 H1 TIP3 182 2.654 -11.949 -4.275 1.00 0.00 SOLV +ATOM 570 H2 TIP3 182 1.590 -12.827 -3.688 1.00 0.00 SOLV +ATOM 571 OH2 TIP3 183 3.694 -12.250 -5.772 1.00 0.00 SOLV +ATOM 572 H1 TIP3 183 4.326 -12.978 -5.758 1.00 0.00 SOLV +ATOM 573 H2 TIP3 183 4.317 -11.481 -5.744 1.00 0.00 SOLV +ATOM 574 OH2 TIP3 184 -10.773 -12.735 -6.777 1.00 0.00 SOLV +ATOM 575 H1 TIP3 184 -11.736 -12.834 -6.687 1.00 0.00 SOLV +ATOM 576 H2 TIP3 184 -10.546 -13.565 -7.230 1.00 0.00 SOLV +ATOM 577 OH2 TIP3 185 -12.140 -12.787 -11.246 1.00 0.00 SOLV +ATOM 578 H1 TIP3 185 -11.348 -12.238 -11.439 1.00 0.00 SOLV +ATOM 579 H2 TIP3 185 -12.526 -12.295 -10.496 1.00 0.00 SOLV +ATOM 580 OH2 TIP3 186 -6.277 -11.982 -6.826 1.00 0.00 SOLV +ATOM 581 H1 TIP3 186 -5.385 -12.148 -7.163 1.00 0.00 SOLV +ATOM 582 H2 TIP3 186 -6.180 -12.292 -5.906 1.00 0.00 SOLV +ATOM 583 OH2 TIP3 187 -0.979 -12.515 -5.234 1.00 0.00 SOLV +ATOM 584 H1 TIP3 187 -0.332 -12.294 -5.912 1.00 0.00 SOLV +ATOM 585 H2 TIP3 187 -0.468 -13.143 -4.699 1.00 0.00 SOLV +ATOM 586 OH2 TIP3 188 0.551 -12.534 -9.474 1.00 0.00 SOLV +ATOM 587 H1 TIP3 188 -0.085 -11.809 -9.322 1.00 0.00 SOLV +ATOM 588 H2 TIP3 188 0.698 -12.870 -8.560 1.00 0.00 SOLV +ATOM 589 OH2 TIP3 189 -11.598 3.468 -9.915 1.00 0.00 SOLV +ATOM 590 H1 TIP3 189 -12.513 3.138 -10.036 1.00 0.00 SOLV +ATOM 591 H2 TIP3 189 -11.750 4.433 -9.995 1.00 0.00 SOLV +ATOM 592 OH2 TIP3 190 -9.945 -11.262 -11.855 1.00 0.00 SOLV +ATOM 593 H1 TIP3 190 -9.763 -11.011 -12.771 1.00 0.00 SOLV +ATOM 594 H2 TIP3 190 -9.137 -10.940 -11.409 1.00 0.00 SOLV +ATOM 595 OH2 TIP3 191 -5.014 -10.490 -9.657 1.00 0.00 SOLV +ATOM 596 H1 TIP3 191 -4.724 -11.115 -8.970 1.00 0.00 SOLV +ATOM 597 H2 TIP3 191 -4.914 -9.644 -9.170 1.00 0.00 SOLV +ATOM 598 OH2 TIP3 192 -3.286 4.678 -11.287 1.00 0.00 SOLV +ATOM 599 H1 TIP3 192 -2.308 4.753 -11.383 1.00 0.00 SOLV +ATOM 600 H2 TIP3 192 -3.415 3.924 -11.904 1.00 0.00 SOLV +ATOM 601 OH2 TIP3 193 3.637 4.110 -8.391 1.00 0.00 SOLV +ATOM 602 H1 TIP3 193 3.487 3.182 -8.697 1.00 0.00 SOLV +ATOM 603 H2 TIP3 193 3.478 4.599 -9.223 1.00 0.00 SOLV +ATOM 604 OH2 TIP3 194 -10.466 -11.734 3.004 1.00 0.00 SOLV +ATOM 605 H1 TIP3 194 -11.148 -12.394 2.839 1.00 0.00 SOLV +ATOM 606 H2 TIP3 194 -9.833 -12.233 3.568 1.00 0.00 SOLV +ATOM 607 OH2 TIP3 195 -8.668 -13.132 4.613 1.00 0.00 SOLV +ATOM 608 H1 TIP3 195 -7.724 -13.115 4.818 1.00 0.00 SOLV +ATOM 609 H2 TIP3 195 -8.843 -14.091 4.720 1.00 0.00 SOLV +ATOM 610 OH2 TIP3 196 -9.877 2.972 -12.209 1.00 0.00 SOLV +ATOM 611 H1 TIP3 196 -10.420 3.105 -11.414 1.00 0.00 SOLV +ATOM 612 H2 TIP3 196 -9.584 2.051 -12.099 1.00 0.00 SOLV +ATOM 613 OH2 TIP3 197 2.782 2.477 3.757 1.00 0.00 SOLV +ATOM 614 H1 TIP3 197 2.030 2.176 3.227 1.00 0.00 SOLV +ATOM 615 H2 TIP3 197 2.600 3.436 3.850 1.00 0.00 SOLV +ATOM 616 OH2 TIP3 198 8.272 -4.852 -1.564 1.00 0.00 SOLV +ATOM 617 H1 TIP3 198 8.352 -5.492 -0.832 1.00 0.00 SOLV +ATOM 618 H2 TIP3 198 9.212 -4.688 -1.781 1.00 0.00 SOLV +ATOM 619 OH2 TIP3 199 9.472 -0.277 -3.405 1.00 0.00 SOLV +ATOM 620 H1 TIP3 199 9.097 -1.142 -3.648 1.00 0.00 SOLV +ATOM 621 H2 TIP3 199 10.416 -0.510 -3.283 1.00 0.00 SOLV +ATOM 622 OH2 TIP3 200 6.309 -6.745 -7.934 1.00 0.00 SOLV +ATOM 623 H1 TIP3 200 6.014 -5.855 -7.663 1.00 0.00 SOLV +ATOM 624 H2 TIP3 200 5.575 -6.984 -8.526 1.00 0.00 SOLV +ATOM 625 OH2 TIP3 201 6.819 -4.340 -5.135 1.00 0.00 SOLV +ATOM 626 H1 TIP3 201 7.147 -5.251 -4.985 1.00 0.00 SOLV +ATOM 627 H2 TIP3 201 7.629 -3.811 -4.965 1.00 0.00 SOLV +ATOM 628 OH2 TIP3 202 10.688 -9.743 -5.177 1.00 0.00 SOLV +ATOM 629 H1 TIP3 202 11.269 -9.088 -5.598 1.00 0.00 SOLV +ATOM 630 H2 TIP3 202 10.236 -10.123 -5.954 1.00 0.00 SOLV +ATOM 631 OH2 TIP3 203 7.562 -6.949 -4.507 1.00 0.00 SOLV +ATOM 632 H1 TIP3 203 8.163 -7.439 -3.914 1.00 0.00 SOLV +ATOM 633 H2 TIP3 203 7.908 -7.240 -5.377 1.00 0.00 SOLV +ATOM 634 OH2 TIP3 204 11.792 -5.502 -4.788 1.00 0.00 SOLV +ATOM 635 H1 TIP3 204 12.496 -5.930 -4.247 1.00 0.00 SOLV +ATOM 636 H2 TIP3 204 11.623 -6.221 -5.426 1.00 0.00 SOLV +ATOM 637 OH2 TIP3 205 9.647 -10.209 -0.849 1.00 0.00 SOLV +ATOM 638 H1 TIP3 205 9.353 -9.675 -1.611 1.00 0.00 SOLV +ATOM 639 H2 TIP3 205 8.951 -9.984 -0.193 1.00 0.00 SOLV +ATOM 640 OH2 TIP3 206 12.001 -2.423 -1.177 1.00 0.00 SOLV +ATOM 641 H1 TIP3 206 11.604 -1.699 -0.646 1.00 0.00 SOLV +ATOM 642 H2 TIP3 206 12.216 -1.928 -1.996 1.00 0.00 SOLV +ATOM 643 OH2 TIP3 207 9.265 -8.698 -3.134 1.00 0.00 SOLV +ATOM 644 H1 TIP3 207 9.934 -8.184 -2.626 1.00 0.00 SOLV +ATOM 645 H2 TIP3 207 9.839 -9.123 -3.819 1.00 0.00 SOLV +ATOM 646 OH2 TIP3 208 10.820 -0.378 0.135 1.00 0.00 SOLV +ATOM 647 H1 TIP3 208 10.893 0.580 -0.063 1.00 0.00 SOLV +ATOM 648 H2 TIP3 208 9.863 -0.440 0.335 1.00 0.00 SOLV +ATOM 649 OH2 TIP3 209 6.562 -0.772 -9.219 1.00 0.00 SOLV +ATOM 650 H1 TIP3 209 6.498 -0.288 -10.065 1.00 0.00 SOLV +ATOM 651 H2 TIP3 209 6.771 -0.045 -8.595 1.00 0.00 SOLV +ATOM 652 OH2 TIP3 210 11.032 -3.281 -6.238 1.00 0.00 SOLV +ATOM 653 H1 TIP3 210 10.863 -3.594 -7.150 1.00 0.00 SOLV +ATOM 654 H2 TIP3 210 11.448 -4.068 -5.825 1.00 0.00 SOLV +ATOM 655 OH2 TIP3 211 12.242 -0.743 -3.316 1.00 0.00 SOLV +ATOM 656 H1 TIP3 211 12.461 -1.040 -4.224 1.00 0.00 SOLV +ATOM 657 H2 TIP3 211 13.017 -0.161 -3.143 1.00 0.00 SOLV +ATOM 658 OH2 TIP3 212 10.890 -4.601 -2.305 1.00 0.00 SOLV +ATOM 659 H1 TIP3 212 11.370 -4.755 -3.146 1.00 0.00 SOLV +ATOM 660 H2 TIP3 212 11.429 -3.872 -1.909 1.00 0.00 SOLV +ATOM 661 OH2 TIP3 213 12.196 -0.205 2.517 1.00 0.00 SOLV +ATOM 662 H1 TIP3 213 11.607 0.532 2.783 1.00 0.00 SOLV +ATOM 663 H2 TIP3 213 11.865 -0.358 1.608 1.00 0.00 SOLV +ATOM 664 OH2 TIP3 214 9.239 -4.397 2.000 1.00 0.00 SOLV +ATOM 665 H1 TIP3 214 9.302 -3.490 2.364 1.00 0.00 SOLV +ATOM 666 H2 TIP3 214 8.339 -4.363 1.614 1.00 0.00 SOLV +ATOM 667 OH2 TIP3 215 10.326 1.756 2.870 1.00 0.00 SOLV +ATOM 668 H1 TIP3 215 10.191 1.977 1.933 1.00 0.00 SOLV +ATOM 669 H2 TIP3 215 9.421 1.499 3.167 1.00 0.00 SOLV +ATOM 670 OH2 TIP3 216 10.242 -4.221 -8.781 1.00 0.00 SOLV +ATOM 671 H1 TIP3 216 9.650 -3.562 -9.209 1.00 0.00 SOLV +ATOM 672 H2 TIP3 216 9.683 -5.006 -8.797 1.00 0.00 SOLV +ATOM 673 OH2 TIP3 217 6.073 -1.813 0.430 1.00 0.00 SOLV +ATOM 674 H1 TIP3 217 5.643 -1.755 -0.452 1.00 0.00 SOLV +ATOM 675 H2 TIP3 217 6.234 -2.775 0.528 1.00 0.00 SOLV +ATOM 676 OH2 TIP3 218 6.035 0.831 -2.962 1.00 0.00 SOLV +ATOM 677 H1 TIP3 218 6.984 0.722 -2.808 1.00 0.00 SOLV +ATOM 678 H2 TIP3 218 5.787 1.427 -2.237 1.00 0.00 SOLV +ATOM 679 OH2 TIP3 219 8.987 3.364 -6.646 1.00 0.00 SOLV +ATOM 680 H1 TIP3 219 9.198 3.002 -5.757 1.00 0.00 SOLV +ATOM 681 H2 TIP3 219 8.366 2.684 -6.978 1.00 0.00 SOLV +ATOM 682 OH2 TIP3 220 8.221 -0.220 1.004 1.00 0.00 SOLV +ATOM 683 H1 TIP3 220 8.448 -0.619 1.866 1.00 0.00 SOLV +ATOM 684 H2 TIP3 220 7.434 -0.759 0.766 1.00 0.00 SOLV +ATOM 685 OH2 TIP3 221 10.578 -12.465 -2.132 1.00 0.00 SOLV +ATOM 686 H1 TIP3 221 10.015 -12.396 -2.926 1.00 0.00 SOLV +ATOM 687 H2 TIP3 221 10.280 -11.664 -1.649 1.00 0.00 SOLV +ATOM 688 OH2 TIP3 222 10.764 -7.261 -1.382 1.00 0.00 SOLV +ATOM 689 H1 TIP3 222 10.094 -7.095 -0.685 1.00 0.00 SOLV +ATOM 690 H2 TIP3 222 10.934 -6.362 -1.719 1.00 0.00 SOLV +ATOM 691 OH2 TIP3 223 11.323 -7.444 -6.697 1.00 0.00 SOLV +ATOM 692 H1 TIP3 223 10.341 -7.434 -6.657 1.00 0.00 SOLV +ATOM 693 H2 TIP3 223 11.441 -7.757 -7.622 1.00 0.00 SOLV +ATOM 694 OH2 TIP3 224 8.697 -6.854 0.360 1.00 0.00 SOLV +ATOM 695 H1 TIP3 224 8.777 -6.523 1.267 1.00 0.00 SOLV +ATOM 696 H2 TIP3 224 8.319 -7.747 0.514 1.00 0.00 SOLV +ATOM 697 OH2 TIP3 225 12.157 -8.861 -12.640 1.00 0.00 SOLV +ATOM 698 H1 TIP3 225 11.872 -9.595 -12.068 1.00 0.00 SOLV +ATOM 699 H2 TIP3 225 11.577 -8.963 -13.403 1.00 0.00 SOLV +ATOM 700 OH2 TIP3 226 5.436 -10.229 -5.785 1.00 0.00 SOLV +ATOM 701 H1 TIP3 226 5.911 -10.142 -4.932 1.00 0.00 SOLV +ATOM 702 H2 TIP3 226 5.793 -9.495 -6.286 1.00 0.00 SOLV +ATOM 703 OH2 TIP3 227 6.126 -9.121 -10.378 1.00 0.00 SOLV +ATOM 704 H1 TIP3 227 6.838 -8.702 -10.908 1.00 0.00 SOLV +ATOM 705 H2 TIP3 227 5.567 -8.345 -10.186 1.00 0.00 SOLV +ATOM 706 OH2 TIP3 228 8.610 -7.806 -6.882 1.00 0.00 SOLV +ATOM 707 H1 TIP3 228 7.830 -7.494 -7.397 1.00 0.00 SOLV +ATOM 708 H2 TIP3 228 8.670 -8.749 -7.145 1.00 0.00 SOLV +ATOM 709 OH2 TIP3 229 11.913 -7.904 -9.311 1.00 0.00 SOLV +ATOM 710 H1 TIP3 229 12.868 -7.713 -9.234 1.00 0.00 SOLV +ATOM 711 H2 TIP3 229 11.658 -7.293 -10.035 1.00 0.00 SOLV +ATOM 712 OH2 TIP3 230 11.141 -6.524 -11.578 1.00 0.00 SOLV +ATOM 713 H1 TIP3 230 10.233 -6.574 -11.892 1.00 0.00 SOLV +ATOM 714 H2 TIP3 230 11.581 -7.205 -12.136 1.00 0.00 SOLV +ATOM 715 OH2 TIP3 231 8.990 -1.946 3.307 1.00 0.00 SOLV +ATOM 716 H1 TIP3 231 9.637 -2.031 4.033 1.00 0.00 SOLV +ATOM 717 H2 TIP3 231 8.188 -1.710 3.813 1.00 0.00 SOLV +ATOM 718 OH2 TIP3 232 9.296 -10.427 -7.516 1.00 0.00 SOLV +ATOM 719 H1 TIP3 232 8.896 -11.293 -7.276 1.00 0.00 SOLV +ATOM 720 H2 TIP3 232 9.645 -10.624 -8.396 1.00 0.00 SOLV +ATOM 721 OH2 TIP3 233 9.095 -3.000 -4.260 1.00 0.00 SOLV +ATOM 722 H1 TIP3 233 9.748 -3.013 -4.993 1.00 0.00 SOLV +ATOM 723 H2 TIP3 233 9.556 -3.501 -3.571 1.00 0.00 SOLV +ATOM 724 OH2 TIP3 234 6.499 -4.445 1.355 1.00 0.00 SOLV +ATOM 725 H1 TIP3 234 6.342 -4.734 2.274 1.00 0.00 SOLV +ATOM 726 H2 TIP3 234 5.768 -4.899 0.907 1.00 0.00 SOLV +ATOM 727 OH2 TIP3 235 11.523 1.017 -6.837 1.00 0.00 SOLV +ATOM 728 H1 TIP3 235 11.610 1.856 -7.324 1.00 0.00 SOLV +ATOM 729 H2 TIP3 235 10.682 1.139 -6.386 1.00 0.00 SOLV +ATOM 730 OH2 TIP3 236 7.433 -4.762 -11.538 1.00 0.00 SOLV +ATOM 731 H1 TIP3 236 7.894 -4.028 -11.078 1.00 0.00 SOLV +ATOM 732 H2 TIP3 236 6.531 -4.674 -11.164 1.00 0.00 SOLV +ATOM 733 OH2 TIP3 237 12.855 -1.202 -5.918 1.00 0.00 SOLV +ATOM 734 H1 TIP3 237 12.393 -0.412 -6.274 1.00 0.00 SOLV +ATOM 735 H2 TIP3 237 12.224 -1.919 -6.122 1.00 0.00 SOLV +ATOM 736 OH2 TIP3 238 11.485 3.695 -7.775 1.00 0.00 SOLV +ATOM 737 H1 TIP3 238 10.557 3.717 -7.461 1.00 0.00 SOLV +ATOM 738 H2 TIP3 238 11.859 4.461 -7.284 1.00 0.00 SOLV +ATOM 739 OH2 TIP3 239 7.622 -9.412 0.805 1.00 0.00 SOLV +ATOM 740 H1 TIP3 239 6.671 -9.222 0.660 1.00 0.00 SOLV +ATOM 741 H2 TIP3 239 7.592 -10.092 1.500 1.00 0.00 SOLV +ATOM 742 OH2 TIP3 240 7.656 2.183 -0.740 1.00 0.00 SOLV +ATOM 743 H1 TIP3 240 7.895 1.364 -0.267 1.00 0.00 SOLV +ATOM 744 H2 TIP3 240 7.707 2.837 -0.029 1.00 0.00 SOLV +ATOM 745 OH2 TIP3 241 13.321 1.062 -13.945 1.00 0.00 SOLV +ATOM 746 H1 TIP3 241 13.160 0.101 -13.957 1.00 0.00 SOLV +ATOM 747 H2 TIP3 241 13.157 1.288 -13.016 1.00 0.00 SOLV +ATOM 748 OH2 TIP3 242 12.083 0.536 -10.939 1.00 0.00 SOLV +ATOM 749 H1 TIP3 242 12.961 0.129 -10.868 1.00 0.00 SOLV +ATOM 750 H2 TIP3 242 12.261 1.427 -10.573 1.00 0.00 SOLV +ATOM 751 OH2 TIP3 243 8.490 -2.557 -10.091 1.00 0.00 SOLV +ATOM 752 H1 TIP3 243 7.793 -2.031 -9.641 1.00 0.00 SOLV +ATOM 753 H2 TIP3 243 8.966 -1.838 -10.547 1.00 0.00 SOLV +ATOM 754 OH2 TIP3 244 12.698 3.071 -10.156 1.00 0.00 SOLV +ATOM 755 H1 TIP3 244 12.554 3.824 -10.766 1.00 0.00 SOLV +ATOM 756 H2 TIP3 244 12.213 3.358 -9.349 1.00 0.00 SOLV +ATOM 757 OH2 TIP3 245 11.186 -10.342 -10.429 1.00 0.00 SOLV +ATOM 758 H1 TIP3 245 11.290 -9.498 -9.944 1.00 0.00 SOLV +ATOM 759 H2 TIP3 245 11.980 -10.819 -10.102 1.00 0.00 SOLV +ATOM 760 OH2 TIP3 246 9.437 -0.158 -11.448 1.00 0.00 SOLV +ATOM 761 H1 TIP3 246 10.287 0.222 -11.140 1.00 0.00 SOLV +ATOM 762 H2 TIP3 246 9.804 -0.868 -12.020 1.00 0.00 SOLV +ATOM 763 OH2 TIP3 247 7.768 -7.529 -12.038 1.00 0.00 SOLV +ATOM 764 H1 TIP3 247 7.718 -6.559 -11.951 1.00 0.00 SOLV +ATOM 765 H2 TIP3 247 7.936 -7.638 -12.995 1.00 0.00 SOLV +ATOM 766 OH2 TIP3 248 8.486 -12.369 -4.078 1.00 0.00 SOLV +ATOM 767 H1 TIP3 248 8.543 -12.442 -5.054 1.00 0.00 SOLV +ATOM 768 H2 TIP3 248 8.078 -13.237 -3.883 1.00 0.00 SOLV +ATOM 769 OH2 TIP3 249 7.105 1.555 -7.684 1.00 0.00 SOLV +ATOM 770 H1 TIP3 249 6.488 1.941 -7.039 1.00 0.00 SOLV +ATOM 771 H2 TIP3 249 6.997 2.156 -8.460 1.00 0.00 SOLV +ATOM 772 OH2 TIP3 250 6.843 4.488 3.878 1.00 0.00 SOLV +ATOM 773 H1 TIP3 250 7.431 4.125 4.583 1.00 0.00 SOLV +ATOM 774 H2 TIP3 250 6.381 3.671 3.593 1.00 0.00 SOLV +ATOM 775 OH2 TIP3 251 11.038 3.093 5.171 1.00 0.00 SOLV +ATOM 776 H1 TIP3 251 11.818 2.561 5.422 1.00 0.00 SOLV +ATOM 777 H2 TIP3 251 10.847 2.687 4.300 1.00 0.00 SOLV +ATOM 778 OH2 TIP3 252 6.517 -1.893 4.660 1.00 0.00 SOLV +ATOM 779 H1 TIP3 252 6.607 -2.858 4.522 1.00 0.00 SOLV +ATOM 780 H2 TIP3 252 5.790 -1.677 4.037 1.00 0.00 SOLV +ATOM 781 OH2 TIP3 253 10.675 -2.300 -12.504 1.00 0.00 SOLV +ATOM 782 H1 TIP3 253 11.205 -2.899 -11.949 1.00 0.00 SOLV +ATOM 783 H2 TIP3 253 11.346 -2.044 -13.171 1.00 0.00 SOLV +ATOM 784 OH2 TIP3 254 12.712 -2.629 3.552 1.00 0.00 SOLV +ATOM 785 H1 TIP3 254 12.510 -1.809 3.044 1.00 0.00 SOLV +ATOM 786 H2 TIP3 254 13.097 -3.200 2.871 1.00 0.00 SOLV +ATOM 787 OH2 TIP3 255 7.262 -4.513 4.283 1.00 0.00 SOLV +ATOM 788 H1 TIP3 255 8.163 -4.607 3.938 1.00 0.00 SOLV +ATOM 789 H2 TIP3 255 7.388 -4.655 5.243 1.00 0.00 SOLV +ATOM 790 OH2 TIP3 256 12.155 -4.062 -10.887 1.00 0.00 SOLV +ATOM 791 H1 TIP3 256 11.672 -4.003 -10.044 1.00 0.00 SOLV +ATOM 792 H2 TIP3 256 11.890 -4.961 -11.181 1.00 0.00 SOLV +ATOM 793 OH2 TIP3 257 11.744 -5.497 1.297 1.00 0.00 SOLV +ATOM 794 H1 TIP3 257 10.887 -5.091 1.557 1.00 0.00 SOLV +ATOM 795 H2 TIP3 257 11.780 -5.289 0.357 1.00 0.00 SOLV +ATOM 796 OH2 TIP3 258 11.175 -8.067 2.213 1.00 0.00 SOLV +ATOM 797 H1 TIP3 258 11.628 -8.694 1.617 1.00 0.00 SOLV +ATOM 798 H2 TIP3 258 11.531 -7.216 1.894 1.00 0.00 SOLV +ATOM 799 OH2 TIP3 259 12.173 -9.561 -0.014 1.00 0.00 SOLV +ATOM 800 H1 TIP3 259 12.387 -8.882 -0.670 1.00 0.00 SOLV +ATOM 801 H2 TIP3 259 11.249 -9.769 -0.267 1.00 0.00 SOLV +ATOM 802 OH2 TIP3 260 10.331 -7.816 4.754 1.00 0.00 SOLV +ATOM 803 H1 TIP3 260 9.522 -8.356 4.663 1.00 0.00 SOLV +ATOM 804 H2 TIP3 260 10.637 -7.808 3.815 1.00 0.00 SOLV +ATOM 805 OH2 TIP3 261 12.557 -12.348 -0.061 1.00 0.00 SOLV +ATOM 806 H1 TIP3 261 12.701 -11.386 0.017 1.00 0.00 SOLV +ATOM 807 H2 TIP3 261 12.055 -12.401 -0.893 1.00 0.00 SOLV +ATOM 808 OH2 TIP3 262 8.076 -9.461 4.686 1.00 0.00 SOLV +ATOM 809 H1 TIP3 262 8.066 -10.197 4.035 1.00 0.00 SOLV +ATOM 810 H2 TIP3 262 8.301 -9.966 5.497 1.00 0.00 SOLV +ATOM 811 OH2 TIP3 263 12.862 5.368 -11.726 1.00 0.00 SOLV +ATOM 812 H1 TIP3 263 13.680 5.665 -11.267 1.00 0.00 SOLV +ATOM 813 H2 TIP3 263 12.295 6.140 -11.652 1.00 0.00 SOLV +ATOM 814 OH2 TIP3 264 6.777 0.202 -11.879 1.00 0.00 SOLV +ATOM 815 H1 TIP3 264 7.752 0.225 -11.730 1.00 0.00 SOLV +ATOM 816 H2 TIP3 264 6.729 -0.352 -12.664 1.00 0.00 SOLV +ATOM 817 OH2 TIP3 265 5.564 4.930 -6.638 1.00 0.00 SOLV +ATOM 818 H1 TIP3 265 4.942 4.637 -7.342 1.00 0.00 SOLV +ATOM 819 H2 TIP3 265 5.673 4.093 -6.139 1.00 0.00 SOLV +ATOM 820 OH2 TIP3 266 6.118 2.618 -5.253 1.00 0.00 SOLV +ATOM 821 H1 TIP3 266 5.815 1.810 -4.801 1.00 0.00 SOLV +ATOM 822 H2 TIP3 266 6.571 3.057 -4.511 1.00 0.00 SOLV +ATOM 823 OH2 TIP3 267 5.950 -3.957 -2.569 1.00 0.00 SOLV +ATOM 824 H1 TIP3 267 6.156 -4.065 -3.521 1.00 0.00 SOLV +ATOM 825 H2 TIP3 267 6.824 -4.198 -2.176 1.00 0.00 SOLV +ATOM 826 OH2 TIP3 268 5.839 -8.412 3.387 1.00 0.00 SOLV +ATOM 827 H1 TIP3 268 6.665 -8.663 3.845 1.00 0.00 SOLV +ATOM 828 H2 TIP3 268 5.314 -9.233 3.492 1.00 0.00 SOLV +ATOM 829 OH2 TIP3 269 6.934 -10.153 -3.502 1.00 0.00 SOLV +ATOM 830 H1 TIP3 269 7.419 -10.997 -3.636 1.00 0.00 SOLV +ATOM 831 H2 TIP3 269 7.687 -9.559 -3.317 1.00 0.00 SOLV +ATOM 832 OH2 TIP3 270 5.247 -7.222 -2.964 1.00 0.00 SOLV +ATOM 833 H1 TIP3 270 5.970 -7.240 -3.620 1.00 0.00 SOLV +ATOM 834 H2 TIP3 270 5.567 -6.543 -2.362 1.00 0.00 SOLV +ATOM 835 OH2 TIP3 271 5.716 -11.425 -8.870 1.00 0.00 SOLV +ATOM 836 H1 TIP3 271 4.833 -11.196 -8.536 1.00 0.00 SOLV +ATOM 837 H2 TIP3 271 5.987 -10.566 -9.257 1.00 0.00 SOLV +ATOM 838 OH2 TIP3 272 5.333 -12.880 -1.015 1.00 0.00 SOLV +ATOM 839 H1 TIP3 272 5.064 -12.781 -0.087 1.00 0.00 SOLV +ATOM 840 H2 TIP3 272 5.187 -11.974 -1.358 1.00 0.00 SOLV +ATOM 841 OH2 TIP3 273 7.929 1.141 4.033 1.00 0.00 SOLV +ATOM 842 H1 TIP3 273 7.015 1.399 3.803 1.00 0.00 SOLV +ATOM 843 H2 TIP3 273 7.895 1.172 4.998 1.00 0.00 SOLV +ATOM 844 OH2 TIP3 274 11.086 2.336 0.171 1.00 0.00 SOLV +ATOM 845 H1 TIP3 274 10.836 3.221 -0.172 1.00 0.00 SOLV +ATOM 846 H2 TIP3 274 11.990 2.508 0.454 1.00 0.00 SOLV +ATOM 847 OH2 TIP3 275 8.148 5.370 0.318 1.00 0.00 SOLV +ATOM 848 H1 TIP3 275 7.280 5.652 -0.042 1.00 0.00 SOLV +ATOM 849 H2 TIP3 275 8.168 5.875 1.150 1.00 0.00 SOLV +ATOM 850 OH2 TIP3 276 10.768 4.948 -0.519 1.00 0.00 SOLV +ATOM 851 H1 TIP3 276 9.852 5.138 -0.215 1.00 0.00 SOLV +ATOM 852 H2 TIP3 276 10.765 5.436 -1.374 1.00 0.00 SOLV +ATOM 853 OH2 TIP3 277 7.633 3.673 -3.099 1.00 0.00 SOLV +ATOM 854 H1 TIP3 277 7.701 3.227 -2.224 1.00 0.00 SOLV +ATOM 855 H2 TIP3 277 8.413 3.269 -3.540 1.00 0.00 SOLV +ATOM 856 OH2 TIP3 278 9.719 2.322 -4.228 1.00 0.00 SOLV +ATOM 857 H1 TIP3 278 9.612 1.392 -3.917 1.00 0.00 SOLV +ATOM 858 H2 TIP3 278 10.641 2.504 -3.936 1.00 0.00 SOLV +ATOM 859 OH2 TIP3 279 12.323 2.782 -3.346 1.00 0.00 SOLV +ATOM 860 H1 TIP3 279 12.914 2.053 -3.063 1.00 0.00 SOLV +ATOM 861 H2 TIP3 279 12.473 3.440 -2.665 1.00 0.00 SOLV +ATOM 862 OH2 TIP3 280 8.447 -12.935 -6.782 1.00 0.00 SOLV +ATOM 863 H1 TIP3 280 7.630 -13.283 -7.196 1.00 0.00 SOLV +ATOM 864 H2 TIP3 280 9.024 -13.715 -6.836 1.00 0.00 SOLV +ATOM 865 OH2 TIP3 281 6.777 -12.920 -11.045 1.00 0.00 SOLV +ATOM 866 H1 TIP3 281 7.518 -12.311 -11.264 1.00 0.00 SOLV +ATOM 867 H2 TIP3 281 6.303 -12.384 -10.388 1.00 0.00 SOLV +ATOM 868 OH2 TIP3 282 13.151 -12.745 -6.233 1.00 0.00 SOLV +ATOM 869 H1 TIP3 282 13.341 -11.782 -6.212 1.00 0.00 SOLV +ATOM 870 H2 TIP3 282 12.353 -12.798 -5.697 1.00 0.00 SOLV +ATOM 871 OH2 TIP3 283 6.779 3.256 -9.749 1.00 0.00 SOLV +ATOM 872 H1 TIP3 283 6.100 3.066 -10.410 1.00 0.00 SOLV +ATOM 873 H2 TIP3 283 6.783 4.234 -9.776 1.00 0.00 SOLV +ATOM 874 OH2 TIP3 284 8.851 -11.291 -11.597 1.00 0.00 SOLV +ATOM 875 H1 TIP3 284 9.071 -11.276 -12.533 1.00 0.00 SOLV +ATOM 876 H2 TIP3 284 9.677 -10.982 -11.173 1.00 0.00 SOLV +ATOM 877 OH2 TIP3 285 8.043 -11.631 3.006 1.00 0.00 SOLV +ATOM 878 H1 TIP3 285 7.289 -12.162 3.290 1.00 0.00 SOLV +ATOM 879 H2 TIP3 285 8.775 -12.085 3.475 1.00 0.00 SOLV +ATOM 880 OH2 TIP3 286 9.937 -12.955 4.601 1.00 0.00 SOLV +ATOM 881 H1 TIP3 286 10.868 -12.937 4.353 1.00 0.00 SOLV +ATOM 882 H2 TIP3 286 9.796 -13.929 4.654 1.00 0.00 SOLV +ATOM 883 OH2 TIP3 287 8.616 3.562 -12.156 1.00 0.00 SOLV +ATOM 884 H1 TIP3 287 8.224 4.316 -11.704 1.00 0.00 SOLV +ATOM 885 H2 TIP3 287 8.634 2.900 -11.453 1.00 0.00 SOLV +ATOM 886 OH2 TIP3 288 -13.365 12.025 -7.670 1.00 0.00 SOLV +ATOM 887 H1 TIP3 288 -13.686 12.839 -7.214 1.00 0.00 SOLV +ATOM 888 H2 TIP3 288 -13.598 11.343 -7.005 1.00 0.00 SOLV +ATOM 889 OH2 TIP3 289 4.753 8.442 -1.607 1.00 0.00 SOLV +ATOM 890 H1 TIP3 289 4.947 9.217 -1.037 1.00 0.00 SOLV +ATOM 891 H2 TIP3 289 5.337 8.621 -2.374 1.00 0.00 SOLV +ATOM 892 OH2 TIP3 290 -1.373 11.339 -2.640 1.00 0.00 SOLV +ATOM 893 H1 TIP3 290 -1.182 10.387 -2.548 1.00 0.00 SOLV +ATOM 894 H2 TIP3 290 -1.396 11.424 -3.615 1.00 0.00 SOLV +ATOM 895 OH2 TIP3 291 -7.279 9.504 -5.013 1.00 0.00 SOLV +ATOM 896 H1 TIP3 291 -7.480 10.359 -5.464 1.00 0.00 SOLV +ATOM 897 H2 TIP3 291 -7.854 8.904 -5.498 1.00 0.00 SOLV +ATOM 898 OH2 TIP3 292 0.008 9.554 -6.944 1.00 0.00 SOLV +ATOM 899 H1 TIP3 292 0.434 9.328 -6.084 1.00 0.00 SOLV +ATOM 900 H2 TIP3 292 0.728 10.023 -7.403 1.00 0.00 SOLV +ATOM 901 OH2 TIP3 293 -11.042 11.901 -4.346 1.00 0.00 SOLV +ATOM 902 H1 TIP3 293 -10.395 11.281 -3.944 1.00 0.00 SOLV +ATOM 903 H2 TIP3 293 -11.092 11.560 -5.250 1.00 0.00 SOLV +ATOM 904 OH2 TIP3 294 5.100 10.252 0.416 1.00 0.00 SOLV +ATOM 905 H1 TIP3 294 4.368 10.860 0.186 1.00 0.00 SOLV +ATOM 906 H2 TIP3 294 5.264 10.493 1.346 1.00 0.00 SOLV +ATOM 907 OH2 TIP3 295 -9.202 8.490 -1.017 1.00 0.00 SOLV +ATOM 908 H1 TIP3 295 -9.418 9.241 -1.607 1.00 0.00 SOLV +ATOM 909 H2 TIP3 295 -9.891 8.581 -0.329 1.00 0.00 SOLV +ATOM 910 OH2 TIP3 296 0.938 9.366 -4.396 1.00 0.00 SOLV +ATOM 911 H1 TIP3 296 0.334 9.019 -3.711 1.00 0.00 SOLV +ATOM 912 H2 TIP3 296 1.642 9.775 -3.852 1.00 0.00 SOLV +ATOM 913 OH2 TIP3 297 -9.113 10.357 -3.094 1.00 0.00 SOLV +ATOM 914 H1 TIP3 297 -8.623 10.967 -2.503 1.00 0.00 SOLV +ATOM 915 H2 TIP3 297 -8.385 10.040 -3.664 1.00 0.00 SOLV +ATOM 916 OH2 TIP3 298 2.239 7.985 -0.601 1.00 0.00 SOLV +ATOM 917 H1 TIP3 298 1.564 8.189 -1.262 1.00 0.00 SOLV +ATOM 918 H2 TIP3 298 3.068 8.104 -1.119 1.00 0.00 SOLV +ATOM 919 OH2 TIP3 299 -5.945 5.513 -3.967 1.00 0.00 SOLV +ATOM 920 H1 TIP3 299 -6.053 4.585 -3.670 1.00 0.00 SOLV +ATOM 921 H2 TIP3 299 -6.675 5.939 -3.465 1.00 0.00 SOLV +ATOM 922 OH2 TIP3 300 -3.297 12.856 -12.508 1.00 0.00 SOLV +ATOM 923 H1 TIP3 300 -2.816 13.341 -11.830 1.00 0.00 SOLV +ATOM 924 H2 TIP3 300 -2.633 12.249 -12.849 1.00 0.00 SOLV +ATOM 925 OH2 TIP3 301 0.940 13.356 1.106 1.00 0.00 SOLV +ATOM 926 H1 TIP3 301 0.591 14.208 1.398 1.00 0.00 SOLV +ATOM 927 H2 TIP3 301 0.146 12.995 0.646 1.00 0.00 SOLV +ATOM 928 OH2 TIP3 302 3.150 5.673 -10.696 1.00 0.00 SOLV +ATOM 929 H1 TIP3 302 2.267 5.922 -10.354 1.00 0.00 SOLV +ATOM 930 H2 TIP3 302 3.472 6.526 -11.049 1.00 0.00 SOLV +ATOM 931 OH2 TIP3 303 2.232 11.772 3.083 1.00 0.00 SOLV +ATOM 932 H1 TIP3 303 1.630 12.157 2.423 1.00 0.00 SOLV +ATOM 933 H2 TIP3 303 2.244 10.831 2.803 1.00 0.00 SOLV +ATOM 934 OH2 TIP3 304 -8.174 6.524 -2.688 1.00 0.00 SOLV +ATOM 935 H1 TIP3 304 -9.003 6.464 -3.208 1.00 0.00 SOLV +ATOM 936 H2 TIP3 304 -8.372 7.316 -2.146 1.00 0.00 SOLV +ATOM 937 OH2 TIP3 305 -3.228 6.200 0.478 1.00 0.00 SOLV +ATOM 938 H1 TIP3 305 -2.761 5.729 1.206 1.00 0.00 SOLV +ATOM 939 H2 TIP3 305 -4.164 6.118 0.759 1.00 0.00 SOLV +ATOM 940 OH2 TIP3 306 -0.347 10.294 1.599 1.00 0.00 SOLV +ATOM 941 H1 TIP3 306 -0.958 10.163 2.358 1.00 0.00 SOLV +ATOM 942 H2 TIP3 306 -0.801 10.980 1.071 1.00 0.00 SOLV +ATOM 943 OH2 TIP3 307 -3.423 8.974 -11.972 1.00 0.00 SOLV +ATOM 944 H1 TIP3 307 -3.967 8.706 -11.210 1.00 0.00 SOLV +ATOM 945 H2 TIP3 307 -4.147 9.086 -12.611 1.00 0.00 SOLV +ATOM 946 OH2 TIP3 308 -7.769 12.007 -1.386 1.00 0.00 SOLV +ATOM 947 H1 TIP3 308 -8.477 11.861 -0.715 1.00 0.00 SOLV +ATOM 948 H2 TIP3 308 -7.923 12.937 -1.652 1.00 0.00 SOLV +ATOM 949 OH2 TIP3 309 -8.224 11.533 -6.484 1.00 0.00 SOLV +ATOM 950 H1 TIP3 309 -9.158 11.608 -6.750 1.00 0.00 SOLV +ATOM 951 H2 TIP3 309 -7.804 11.458 -7.363 1.00 0.00 SOLV +ATOM 952 OH2 TIP3 310 -2.434 12.264 -7.781 1.00 0.00 SOLV +ATOM 953 H1 TIP3 310 -2.659 13.207 -7.843 1.00 0.00 SOLV +ATOM 954 H2 TIP3 310 -1.720 12.164 -8.444 1.00 0.00 SOLV +ATOM 955 OH2 TIP3 311 -3.083 12.477 3.089 1.00 0.00 SOLV +ATOM 956 H1 TIP3 311 -3.713 11.863 3.531 1.00 0.00 SOLV +ATOM 957 H2 TIP3 311 -2.330 12.417 3.696 1.00 0.00 SOLV +ATOM 958 OH2 TIP3 312 -1.412 11.280 -5.352 1.00 0.00 SOLV +ATOM 959 H1 TIP3 312 -1.926 11.737 -6.048 1.00 0.00 SOLV +ATOM 960 H2 TIP3 312 -1.013 10.569 -5.896 1.00 0.00 SOLV +ATOM 961 OH2 TIP3 313 -9.858 11.263 0.220 1.00 0.00 SOLV +ATOM 962 H1 TIP3 313 -9.992 11.836 0.980 1.00 0.00 SOLV +ATOM 963 H2 TIP3 313 -10.338 10.457 0.500 1.00 0.00 SOLV +ATOM 964 OH2 TIP3 314 -6.064 9.325 -12.888 1.00 0.00 SOLV +ATOM 965 H1 TIP3 314 -6.686 9.072 -12.188 1.00 0.00 SOLV +ATOM 966 H2 TIP3 314 -6.609 9.906 -13.442 1.00 0.00 SOLV +ATOM 967 OH2 TIP3 315 -13.463 9.684 -6.109 1.00 0.00 SOLV +ATOM 968 H1 TIP3 315 -12.916 9.453 -5.323 1.00 0.00 SOLV +ATOM 969 H2 TIP3 315 -13.055 9.092 -6.768 1.00 0.00 SOLV +ATOM 970 OH2 TIP3 316 -12.376 9.955 -10.204 1.00 0.00 SOLV +ATOM 971 H1 TIP3 316 -11.853 10.406 -10.907 1.00 0.00 SOLV +ATOM 972 H2 TIP3 316 -13.229 10.401 -10.316 1.00 0.00 SOLV +ATOM 973 OH2 TIP3 317 -1.259 12.302 -0.081 1.00 0.00 SOLV +ATOM 974 H1 TIP3 317 -1.214 12.039 -1.030 1.00 0.00 SOLV +ATOM 975 H2 TIP3 317 -2.224 12.280 0.046 1.00 0.00 SOLV +ATOM 976 OH2 TIP3 318 -4.670 8.995 -5.795 1.00 0.00 SOLV +ATOM 977 H1 TIP3 318 -5.524 9.204 -5.353 1.00 0.00 SOLV +ATOM 978 H2 TIP3 318 -4.108 8.757 -5.032 1.00 0.00 SOLV +ATOM 979 OH2 TIP3 319 -10.716 11.500 -7.606 1.00 0.00 SOLV +ATOM 980 H1 TIP3 319 -11.685 11.639 -7.701 1.00 0.00 SOLV +ATOM 981 H2 TIP3 319 -10.529 11.047 -8.440 1.00 0.00 SOLV +ATOM 982 OH2 TIP3 320 -7.269 10.858 -8.995 1.00 0.00 SOLV +ATOM 983 H1 TIP3 320 -6.311 10.900 -8.798 1.00 0.00 SOLV +ATOM 984 H2 TIP3 320 -7.329 11.389 -9.826 1.00 0.00 SOLV +ATOM 985 OH2 TIP3 321 -0.878 8.617 -2.411 1.00 0.00 SOLV +ATOM 986 H1 TIP3 321 -1.328 8.606 -1.537 1.00 0.00 SOLV +ATOM 987 H2 TIP3 321 -1.559 8.184 -2.965 1.00 0.00 SOLV +ATOM 988 OH2 TIP3 322 -7.595 12.057 -11.387 1.00 0.00 SOLV +ATOM 989 H1 TIP3 322 -8.313 11.898 -12.007 1.00 0.00 SOLV +ATOM 990 H2 TIP3 322 -7.032 12.678 -11.890 1.00 0.00 SOLV +ATOM 991 OH2 TIP3 323 -4.466 11.766 -3.653 1.00 0.00 SOLV +ATOM 992 H1 TIP3 323 -3.557 11.454 -3.706 1.00 0.00 SOLV +ATOM 993 H2 TIP3 323 -4.829 11.193 -2.947 1.00 0.00 SOLV +ATOM 994 OH2 TIP3 324 -5.485 10.547 -1.413 1.00 0.00 SOLV +ATOM 995 H1 TIP3 324 -6.236 11.179 -1.358 1.00 0.00 SOLV +ATOM 996 H2 TIP3 324 -4.880 10.879 -0.714 1.00 0.00 SOLV +ATOM 997 OH2 TIP3 325 -0.833 9.275 -10.899 1.00 0.00 SOLV +ATOM 998 H1 TIP3 325 -1.630 9.120 -11.451 1.00 0.00 SOLV +ATOM 999 H2 TIP3 325 -0.924 10.218 -10.674 1.00 0.00 SOLV +ATOM 1000 OH2 TIP3 326 -0.347 11.893 -9.702 1.00 0.00 SOLV +ATOM 1001 H1 TIP3 326 0.457 11.457 -9.365 1.00 0.00 SOLV +ATOM 1002 H2 TIP3 326 -0.006 12.791 -9.888 1.00 0.00 SOLV +ATOM 1003 OH2 TIP3 327 4.267 11.777 -10.013 1.00 0.00 SOLV +ATOM 1004 H1 TIP3 327 4.045 11.554 -10.956 1.00 0.00 SOLV +ATOM 1005 H2 TIP3 327 3.984 12.722 -10.026 1.00 0.00 SOLV +ATOM 1006 OH2 TIP3 328 -11.048 8.959 1.173 1.00 0.00 SOLV +ATOM 1007 H1 TIP3 328 -11.737 9.399 1.710 1.00 0.00 SOLV +ATOM 1008 H2 TIP3 328 -10.919 8.143 1.697 1.00 0.00 SOLV +ATOM 1009 OH2 TIP3 329 -2.172 8.713 0.036 1.00 0.00 SOLV +ATOM 1010 H1 TIP3 329 -1.498 8.774 0.732 1.00 0.00 SOLV +ATOM 1011 H2 TIP3 329 -2.573 7.831 0.208 1.00 0.00 SOLV +ATOM 1012 OH2 TIP3 330 -1.439 7.930 -8.566 1.00 0.00 SOLV +ATOM 1013 H1 TIP3 330 -1.251 8.383 -9.417 1.00 0.00 SOLV +ATOM 1014 H2 TIP3 330 -0.978 8.530 -7.934 1.00 0.00 SOLV +ATOM 1015 OH2 TIP3 331 -4.630 10.605 -8.072 1.00 0.00 SOLV +ATOM 1016 H1 TIP3 331 -3.874 11.225 -7.988 1.00 0.00 SOLV +ATOM 1017 H2 TIP3 331 -4.622 10.190 -7.185 1.00 0.00 SOLV +ATOM 1018 OH2 TIP3 332 -3.707 11.168 0.584 1.00 0.00 SOLV +ATOM 1019 H1 TIP3 332 -3.556 11.443 1.507 1.00 0.00 SOLV +ATOM 1020 H2 TIP3 332 -3.265 10.298 0.534 1.00 0.00 SOLV +ATOM 1021 OH2 TIP3 333 -3.915 7.154 -7.680 1.00 0.00 SOLV +ATOM 1022 H1 TIP3 333 -4.063 7.857 -7.009 1.00 0.00 SOLV +ATOM 1023 H2 TIP3 333 -3.001 7.385 -7.977 1.00 0.00 SOLV +ATOM 1024 OH2 TIP3 334 -7.675 8.600 -10.539 1.00 0.00 SOLV +ATOM 1025 H1 TIP3 334 -7.771 9.416 -10.006 1.00 0.00 SOLV +ATOM 1026 H2 TIP3 334 -6.746 8.380 -10.306 1.00 0.00 SOLV +ATOM 1027 OH2 TIP3 335 2.154 9.338 1.810 1.00 0.00 SOLV +ATOM 1028 H1 TIP3 335 1.202 9.583 1.770 1.00 0.00 SOLV +ATOM 1029 H2 TIP3 335 2.268 8.975 0.914 1.00 0.00 SOLV +ATOM 1030 OH2 TIP3 336 0.970 12.588 -4.293 1.00 0.00 SOLV +ATOM 1031 H1 TIP3 336 0.285 11.976 -4.616 1.00 0.00 SOLV +ATOM 1032 H2 TIP3 336 1.550 11.967 -3.799 1.00 0.00 SOLV +ATOM 1033 OH2 TIP3 337 -11.368 11.617 -12.110 1.00 0.00 SOLV +ATOM 1034 H1 TIP3 337 -11.610 12.524 -11.832 1.00 0.00 SOLV +ATOM 1035 H2 TIP3 337 -11.136 11.737 -13.042 1.00 0.00 SOLV +ATOM 1036 OH2 TIP3 338 -10.596 6.181 -3.939 1.00 0.00 SOLV +ATOM 1037 H1 TIP3 338 -10.662 5.787 -4.818 1.00 0.00 SOLV +ATOM 1038 H2 TIP3 338 -10.936 5.441 -3.390 1.00 0.00 SOLV +ATOM 1039 OH2 TIP3 339 -7.559 12.936 1.665 1.00 0.00 SOLV +ATOM 1040 H1 TIP3 339 -7.862 13.647 2.236 1.00 0.00 SOLV +ATOM 1041 H2 TIP3 339 -6.917 13.405 1.093 1.00 0.00 SOLV +ATOM 1042 OH2 TIP3 340 -5.929 13.335 -13.214 1.00 0.00 SOLV +ATOM 1043 H1 TIP3 340 -6.179 12.522 -13.692 1.00 0.00 SOLV +ATOM 1044 H2 TIP3 340 -4.991 13.167 -12.966 1.00 0.00 SOLV +ATOM 1045 OH2 TIP3 341 -7.044 10.399 2.509 1.00 0.00 SOLV +ATOM 1046 H1 TIP3 341 -6.947 9.775 1.759 1.00 0.00 SOLV +ATOM 1047 H2 TIP3 341 -7.222 11.246 2.041 1.00 0.00 SOLV +ATOM 1048 OH2 TIP3 342 -6.766 8.736 0.250 1.00 0.00 SOLV +ATOM 1049 H1 TIP3 342 -6.236 9.211 -0.424 1.00 0.00 SOLV +ATOM 1050 H2 TIP3 342 -7.635 8.674 -0.199 1.00 0.00 SOLV +ATOM 1051 OH2 TIP3 343 -0.855 11.735 5.066 1.00 0.00 SOLV +ATOM 1052 H1 TIP3 343 -1.109 10.843 4.755 1.00 0.00 SOLV +ATOM 1053 H2 TIP3 343 0.084 11.750 4.838 1.00 0.00 SOLV +ATOM 1054 OH2 TIP3 344 -8.624 11.103 4.691 1.00 0.00 SOLV +ATOM 1055 H1 TIP3 344 -9.372 10.466 4.655 1.00 0.00 SOLV +ATOM 1056 H2 TIP3 344 -8.113 10.834 3.894 1.00 0.00 SOLV +ATOM 1057 OH2 TIP3 345 -6.037 6.141 0.806 1.00 0.00 SOLV +ATOM 1058 H1 TIP3 345 -6.277 7.086 0.682 1.00 0.00 SOLV +ATOM 1059 H2 TIP3 345 -6.800 5.691 0.397 1.00 0.00 SOLV +ATOM 1060 OH2 TIP3 346 -4.660 10.436 3.978 1.00 0.00 SOLV +ATOM 1061 H1 TIP3 346 -4.968 10.030 4.807 1.00 0.00 SOLV +ATOM 1062 H2 TIP3 346 -5.491 10.398 3.460 1.00 0.00 SOLV +ATOM 1063 OH2 TIP3 347 -1.994 9.606 3.618 1.00 0.00 SOLV +ATOM 1064 H1 TIP3 347 -2.957 9.605 3.804 1.00 0.00 SOLV +ATOM 1065 H2 TIP3 347 -1.672 8.870 4.173 1.00 0.00 SOLV +ATOM 1066 OH2 TIP3 348 -0.248 8.232 5.388 1.00 0.00 SOLV +ATOM 1067 H1 TIP3 348 -0.294 7.278 5.158 1.00 0.00 SOLV +ATOM 1068 H2 TIP3 348 -0.544 8.249 6.314 1.00 0.00 SOLV +ATOM 1069 OH2 TIP3 349 -10.479 9.028 4.631 1.00 0.00 SOLV +ATOM 1070 H1 TIP3 349 -10.514 8.242 4.058 1.00 0.00 SOLV +ATOM 1071 H2 TIP3 349 -10.366 8.606 5.509 1.00 0.00 SOLV +ATOM 1072 OH2 TIP3 350 -6.243 5.502 3.472 1.00 0.00 SOLV +ATOM 1073 H1 TIP3 350 -5.590 4.765 3.501 1.00 0.00 SOLV +ATOM 1074 H2 TIP3 350 -6.142 5.738 2.527 1.00 0.00 SOLV +ATOM 1075 OH2 TIP3 351 -4.874 7.484 4.891 1.00 0.00 SOLV +ATOM 1076 H1 TIP3 351 -5.284 6.710 4.461 1.00 0.00 SOLV +ATOM 1077 H2 TIP3 351 -5.662 8.021 5.113 1.00 0.00 SOLV +ATOM 1078 OH2 TIP3 352 3.500 11.203 -12.507 1.00 0.00 SOLV +ATOM 1079 H1 TIP3 352 3.282 11.795 -13.250 1.00 0.00 SOLV +ATOM 1080 H2 TIP3 352 2.960 10.422 -12.727 1.00 0.00 SOLV +ATOM 1081 OH2 TIP3 353 1.463 13.190 -7.188 1.00 0.00 SOLV +ATOM 1082 H1 TIP3 353 1.758 12.289 -7.405 1.00 0.00 SOLV +ATOM 1083 H2 TIP3 353 1.936 13.358 -6.358 1.00 0.00 SOLV +ATOM 1084 OH2 TIP3 354 4.638 12.450 4.116 1.00 0.00 SOLV +ATOM 1085 H1 TIP3 354 3.771 12.305 3.675 1.00 0.00 SOLV +ATOM 1086 H2 TIP3 354 5.168 11.724 3.724 1.00 0.00 SOLV +ATOM 1087 OH2 TIP3 355 1.658 9.123 -12.731 1.00 0.00 SOLV +ATOM 1088 H1 TIP3 355 2.374 8.502 -12.508 1.00 0.00 SOLV +ATOM 1089 H2 TIP3 355 1.012 8.954 -12.022 1.00 0.00 SOLV +ATOM 1090 OH2 TIP3 356 2.085 10.676 -8.508 1.00 0.00 SOLV +ATOM 1091 H1 TIP3 356 2.361 9.730 -8.496 1.00 0.00 SOLV +ATOM 1092 H2 TIP3 356 2.845 11.049 -8.998 1.00 0.00 SOLV +ATOM 1093 OH2 TIP3 357 2.629 10.938 -2.842 1.00 0.00 SOLV +ATOM 1094 H1 TIP3 357 3.565 11.222 -2.969 1.00 0.00 SOLV +ATOM 1095 H2 TIP3 357 2.565 11.088 -1.880 1.00 0.00 SOLV +ATOM 1096 OH2 TIP3 358 2.910 11.945 -0.288 1.00 0.00 SOLV +ATOM 1097 H1 TIP3 358 2.135 12.361 0.141 1.00 0.00 SOLV +ATOM 1098 H2 TIP3 358 3.312 12.690 -0.757 1.00 0.00 SOLV +ATOM 1099 OH2 TIP3 359 -12.509 10.261 3.322 1.00 0.00 SOLV +ATOM 1100 H1 TIP3 359 -11.811 9.899 3.904 1.00 0.00 SOLV +ATOM 1101 H2 TIP3 359 -13.276 10.249 3.915 1.00 0.00 SOLV +ATOM 1102 OH2 TIP3 360 5.093 6.102 5.196 1.00 0.00 SOLV +ATOM 1103 H1 TIP3 360 5.809 5.594 4.754 1.00 0.00 SOLV +ATOM 1104 H2 TIP3 360 4.978 6.838 4.554 1.00 0.00 SOLV +ATOM 1105 OH2 TIP3 361 2.900 8.045 -8.373 1.00 0.00 SOLV +ATOM 1106 H1 TIP3 361 3.064 7.617 -7.505 1.00 0.00 SOLV +ATOM 1107 H2 TIP3 361 2.205 7.446 -8.723 1.00 0.00 SOLV +ATOM 1108 OH2 TIP3 362 -11.717 8.776 -4.242 1.00 0.00 SOLV +ATOM 1109 H1 TIP3 362 -11.274 7.946 -3.984 1.00 0.00 SOLV +ATOM 1110 H2 TIP3 362 -11.780 9.258 -3.399 1.00 0.00 SOLV +ATOM 1111 OH2 TIP3 363 -12.945 10.865 -2.426 1.00 0.00 SOLV +ATOM 1112 H1 TIP3 363 -12.372 11.430 -2.965 1.00 0.00 SOLV +ATOM 1113 H2 TIP3 363 -13.713 11.433 -2.275 1.00 0.00 SOLV +ATOM 1114 OH2 TIP3 364 4.400 8.007 3.369 1.00 0.00 SOLV +ATOM 1115 H1 TIP3 364 3.582 8.440 3.698 1.00 0.00 SOLV +ATOM 1116 H2 TIP3 364 4.053 7.552 2.576 1.00 0.00 SOLV +ATOM 1117 OH2 TIP3 365 4.285 8.072 -11.808 1.00 0.00 SOLV +ATOM 1118 H1 TIP3 365 4.857 8.090 -12.603 1.00 0.00 SOLV +ATOM 1119 H2 TIP3 365 4.819 8.651 -11.236 1.00 0.00 SOLV +ATOM 1120 OH2 TIP3 366 -12.863 8.111 -8.313 1.00 0.00 SOLV +ATOM 1121 H1 TIP3 366 -13.817 8.180 -8.424 1.00 0.00 SOLV +ATOM 1122 H2 TIP3 366 -12.551 8.815 -8.931 1.00 0.00 SOLV +ATOM 1123 OH2 TIP3 367 3.327 6.376 1.386 1.00 0.00 SOLV +ATOM 1124 H1 TIP3 367 2.956 7.110 0.858 1.00 0.00 SOLV +ATOM 1125 H2 TIP3 367 2.780 5.656 0.990 1.00 0.00 SOLV +ATOM 1126 OH2 TIP3 368 -2.851 7.571 -4.141 1.00 0.00 SOLV +ATOM 1127 H1 TIP3 368 -3.417 6.790 -4.120 1.00 0.00 SOLV +ATOM 1128 H2 TIP3 368 -2.060 7.220 -4.611 1.00 0.00 SOLV +ATOM 1129 OH2 TIP3 369 1.916 5.817 -4.180 1.00 0.00 SOLV +ATOM 1130 H1 TIP3 369 2.527 6.363 -4.721 1.00 0.00 SOLV +ATOM 1131 H2 TIP3 369 1.053 6.217 -4.389 1.00 0.00 SOLV +ATOM 1132 OH2 TIP3 370 3.652 6.844 -6.012 1.00 0.00 SOLV +ATOM 1133 H1 TIP3 370 4.358 6.187 -6.189 1.00 0.00 SOLV +ATOM 1134 H2 TIP3 370 4.202 7.646 -5.855 1.00 0.00 SOLV +ATOM 1135 OH2 TIP3 371 -12.035 6.209 -10.236 1.00 0.00 SOLV +ATOM 1136 H1 TIP3 371 -11.310 6.663 -10.732 1.00 0.00 SOLV +ATOM 1137 H2 TIP3 371 -12.184 6.838 -9.506 1.00 0.00 SOLV +ATOM 1138 OH2 TIP3 372 -6.398 6.370 -6.627 1.00 0.00 SOLV +ATOM 1139 H1 TIP3 372 -5.541 6.681 -6.981 1.00 0.00 SOLV +ATOM 1140 H2 TIP3 372 -6.154 6.170 -5.695 1.00 0.00 SOLV +ATOM 1141 OH2 TIP3 373 -0.703 6.308 -5.265 1.00 0.00 SOLV +ATOM 1142 H1 TIP3 373 -0.442 6.074 -6.165 1.00 0.00 SOLV +ATOM 1143 H2 TIP3 373 -1.072 5.449 -4.946 1.00 0.00 SOLV +ATOM 1144 OH2 TIP3 374 0.882 6.384 -9.200 1.00 0.00 SOLV +ATOM 1145 H1 TIP3 374 0.054 6.892 -9.119 1.00 0.00 SOLV +ATOM 1146 H2 TIP3 374 0.529 5.489 -9.001 1.00 0.00 SOLV +ATOM 1147 OH2 TIP3 375 -10.000 7.470 -11.513 1.00 0.00 SOLV +ATOM 1148 H1 TIP3 375 -9.764 7.402 -12.446 1.00 0.00 SOLV +ATOM 1149 H2 TIP3 375 -9.221 7.942 -11.152 1.00 0.00 SOLV +ATOM 1150 OH2 TIP3 376 -5.060 8.501 -9.776 1.00 0.00 SOLV +ATOM 1151 H1 TIP3 376 -4.733 7.828 -9.151 1.00 0.00 SOLV +ATOM 1152 H2 TIP3 376 -4.901 9.318 -9.255 1.00 0.00 SOLV +ATOM 1153 OH2 TIP3 377 -10.619 6.743 2.842 1.00 0.00 SOLV +ATOM 1154 H1 TIP3 377 -11.144 6.014 3.239 1.00 0.00 SOLV +ATOM 1155 H2 TIP3 377 -9.770 6.582 3.313 1.00 0.00 SOLV +ATOM 1156 OH2 TIP3 378 -8.700 6.030 4.631 1.00 0.00 SOLV +ATOM 1157 H1 TIP3 378 -7.796 5.858 4.277 1.00 0.00 SOLV +ATOM 1158 H2 TIP3 378 -8.900 5.178 5.065 1.00 0.00 SOLV +ATOM 1159 OH2 TIP3 379 -0.079 5.605 4.540 1.00 0.00 SOLV +ATOM 1160 H1 TIP3 379 -0.268 5.125 5.383 1.00 0.00 SOLV +ATOM 1161 H2 TIP3 379 0.874 5.410 4.428 1.00 0.00 SOLV +ATOM 1162 OH2 TIP3 380 6.234 12.926 -8.104 1.00 0.00 SOLV +ATOM 1163 H1 TIP3 380 6.073 13.848 -8.401 1.00 0.00 SOLV +ATOM 1164 H2 TIP3 380 5.581 12.455 -8.649 1.00 0.00 SOLV +ATOM 1165 OH2 TIP3 381 10.730 9.291 -5.196 1.00 0.00 SOLV +ATOM 1166 H1 TIP3 381 11.617 9.546 -5.498 1.00 0.00 SOLV +ATOM 1167 H2 TIP3 381 10.287 9.025 -6.023 1.00 0.00 SOLV +ATOM 1168 OH2 TIP3 382 7.497 12.046 -4.186 1.00 0.00 SOLV +ATOM 1169 H1 TIP3 382 8.048 11.383 -3.725 1.00 0.00 SOLV +ATOM 1170 H2 TIP3 382 7.586 11.732 -5.108 1.00 0.00 SOLV +ATOM 1171 OH2 TIP3 383 9.810 8.556 -0.946 1.00 0.00 SOLV +ATOM 1172 H1 TIP3 383 9.493 9.189 -1.618 1.00 0.00 SOLV +ATOM 1173 H2 TIP3 383 9.071 8.600 -0.302 1.00 0.00 SOLV +ATOM 1174 OH2 TIP3 384 9.181 10.130 -3.133 1.00 0.00 SOLV +ATOM 1175 H1 TIP3 384 9.790 10.751 -2.666 1.00 0.00 SOLV +ATOM 1176 H2 TIP3 384 9.776 9.811 -3.857 1.00 0.00 SOLV +ATOM 1177 OH2 TIP3 385 10.577 6.550 -2.684 1.00 0.00 SOLV +ATOM 1178 H1 TIP3 385 9.761 6.574 -3.220 1.00 0.00 SOLV +ATOM 1179 H2 TIP3 385 10.443 7.335 -2.117 1.00 0.00 SOLV +ATOM 1180 OH2 TIP3 386 10.693 11.793 -1.632 1.00 0.00 SOLV +ATOM 1181 H1 TIP3 386 10.114 11.751 -0.839 1.00 0.00 SOLV +ATOM 1182 H2 TIP3 386 10.728 12.759 -1.785 1.00 0.00 SOLV +ATOM 1183 OH2 TIP3 387 10.708 11.899 -6.973 1.00 0.00 SOLV +ATOM 1184 H1 TIP3 387 9.918 11.390 -6.729 1.00 0.00 SOLV +ATOM 1185 H2 TIP3 387 11.011 11.454 -7.775 1.00 0.00 SOLV +ATOM 1186 OH2 TIP3 388 8.867 11.468 0.407 1.00 0.00 SOLV +ATOM 1187 H1 TIP3 388 8.821 11.735 1.328 1.00 0.00 SOLV +ATOM 1188 H2 TIP3 388 8.430 10.595 0.441 1.00 0.00 SOLV +ATOM 1189 OH2 TIP3 389 12.012 9.370 -12.738 1.00 0.00 SOLV +ATOM 1190 H1 TIP3 389 11.304 9.583 -12.114 1.00 0.00 SOLV +ATOM 1191 H2 TIP3 389 11.749 9.957 -13.478 1.00 0.00 SOLV +ATOM 1192 OH2 TIP3 390 5.453 8.831 -5.901 1.00 0.00 SOLV +ATOM 1193 H1 TIP3 390 5.987 8.914 -5.085 1.00 0.00 SOLV +ATOM 1194 H2 TIP3 390 6.096 8.575 -6.575 1.00 0.00 SOLV +ATOM 1195 OH2 TIP3 391 6.116 9.857 -10.514 1.00 0.00 SOLV +ATOM 1196 H1 TIP3 391 6.813 10.365 -10.971 1.00 0.00 SOLV +ATOM 1197 H2 TIP3 391 5.488 10.575 -10.288 1.00 0.00 SOLV +ATOM 1198 OH2 TIP3 392 8.076 11.050 -6.764 1.00 0.00 SOLV +ATOM 1199 H1 TIP3 392 7.389 11.370 -7.376 1.00 0.00 SOLV +ATOM 1200 H2 TIP3 392 8.254 10.141 -7.083 1.00 0.00 SOLV +ATOM 1201 OH2 TIP3 393 12.007 10.951 -9.580 1.00 0.00 SOLV +ATOM 1202 H1 TIP3 393 12.580 11.599 -9.120 1.00 0.00 SOLV +ATOM 1203 H2 TIP3 393 11.579 11.497 -10.287 1.00 0.00 SOLV +ATOM 1204 OH2 TIP3 394 10.667 11.826 -11.704 1.00 0.00 SOLV +ATOM 1205 H1 TIP3 394 9.696 11.734 -11.774 1.00 0.00 SOLV +ATOM 1206 H2 TIP3 394 10.938 11.885 -12.633 1.00 0.00 SOLV +ATOM 1207 OH2 TIP3 395 9.154 8.554 -7.442 1.00 0.00 SOLV +ATOM 1208 H1 TIP3 395 8.764 7.696 -7.163 1.00 0.00 SOLV +ATOM 1209 H2 TIP3 395 9.477 8.329 -8.327 1.00 0.00 SOLV +ATOM 1210 OH2 TIP3 396 7.636 8.993 0.672 1.00 0.00 SOLV +ATOM 1211 H1 TIP3 396 6.717 9.303 0.542 1.00 0.00 SOLV +ATOM 1212 H2 TIP3 396 7.547 8.362 1.405 1.00 0.00 SOLV +ATOM 1213 OH2 TIP3 397 10.957 8.542 -10.367 1.00 0.00 SOLV +ATOM 1214 H1 TIP3 397 11.150 9.428 -9.993 1.00 0.00 SOLV +ATOM 1215 H2 TIP3 397 11.751 8.407 -10.907 1.00 0.00 SOLV +ATOM 1216 OH2 TIP3 398 7.878 11.738 -11.917 1.00 0.00 SOLV +ATOM 1217 H1 TIP3 398 7.495 12.577 -11.563 1.00 0.00 SOLV +ATOM 1218 H2 TIP3 398 7.649 11.807 -12.854 1.00 0.00 SOLV +ATOM 1219 OH2 TIP3 399 8.110 6.368 -3.922 1.00 0.00 SOLV +ATOM 1220 H1 TIP3 399 8.156 6.242 -4.893 1.00 0.00 SOLV +ATOM 1221 H2 TIP3 399 7.859 5.476 -3.613 1.00 0.00 SOLV +ATOM 1222 OH2 TIP3 400 11.365 13.035 1.777 1.00 0.00 SOLV +ATOM 1223 H1 TIP3 400 10.597 13.594 1.634 1.00 0.00 SOLV +ATOM 1224 H2 TIP3 400 11.999 13.466 1.161 1.00 0.00 SOLV +ATOM 1225 OH2 TIP3 401 11.260 10.376 2.456 1.00 0.00 SOLV +ATOM 1226 H1 TIP3 401 11.703 9.807 1.801 1.00 0.00 SOLV +ATOM 1227 H2 TIP3 401 11.430 11.270 2.084 1.00 0.00 SOLV +ATOM 1228 OH2 TIP3 402 12.318 8.746 0.191 1.00 0.00 SOLV +ATOM 1229 H1 TIP3 402 12.797 9.305 -0.436 1.00 0.00 SOLV +ATOM 1230 H2 TIP3 402 11.427 8.705 -0.220 1.00 0.00 SOLV +ATOM 1231 OH2 TIP3 403 9.809 11.305 4.553 1.00 0.00 SOLV +ATOM 1232 H1 TIP3 403 9.133 10.603 4.628 1.00 0.00 SOLV +ATOM 1233 H2 TIP3 403 10.309 10.987 3.767 1.00 0.00 SOLV +ATOM 1234 OH2 TIP3 404 13.109 6.064 0.696 1.00 0.00 SOLV +ATOM 1235 H1 TIP3 404 12.922 7.022 0.591 1.00 0.00 SOLV +ATOM 1236 H2 TIP3 404 12.313 5.678 0.280 1.00 0.00 SOLV +ATOM 1237 OH2 TIP3 405 8.049 9.102 4.488 1.00 0.00 SOLV +ATOM 1238 H1 TIP3 405 8.125 8.316 3.915 1.00 0.00 SOLV +ATOM 1239 H2 TIP3 405 8.238 8.704 5.364 1.00 0.00 SOLV +ATOM 1240 OH2 TIP3 406 12.779 5.554 3.431 1.00 0.00 SOLV +ATOM 1241 H1 TIP3 406 13.630 5.148 3.680 1.00 0.00 SOLV +ATOM 1242 H2 TIP3 406 12.919 5.711 2.476 1.00 0.00 SOLV +ATOM 1243 OH2 TIP3 407 5.941 10.253 3.131 1.00 0.00 SOLV +ATOM 1244 H1 TIP3 407 6.748 9.983 3.618 1.00 0.00 SOLV +ATOM 1245 H2 TIP3 407 5.406 9.435 3.234 1.00 0.00 SOLV +ATOM 1246 OH2 TIP3 408 6.824 8.736 -3.495 1.00 0.00 SOLV +ATOM 1247 H1 TIP3 408 7.245 7.852 -3.578 1.00 0.00 SOLV +ATOM 1248 H2 TIP3 408 7.612 9.286 -3.312 1.00 0.00 SOLV +ATOM 1249 OH2 TIP3 409 5.115 12.066 -2.691 1.00 0.00 SOLV +ATOM 1250 H1 TIP3 409 5.972 12.042 -3.156 1.00 0.00 SOLV +ATOM 1251 H2 TIP3 409 5.271 12.831 -2.094 1.00 0.00 SOLV +ATOM 1252 OH2 TIP3 410 5.713 7.835 -8.751 1.00 0.00 SOLV +ATOM 1253 H1 TIP3 410 4.753 7.964 -8.627 1.00 0.00 SOLV +ATOM 1254 H2 TIP3 410 5.941 8.605 -9.313 1.00 0.00 SOLV +ATOM 1255 OH2 TIP3 411 5.561 6.134 -0.349 1.00 0.00 SOLV +ATOM 1256 H1 TIP3 411 4.870 6.133 0.340 1.00 0.00 SOLV +ATOM 1257 H2 TIP3 411 5.341 6.963 -0.827 1.00 0.00 SOLV +ATOM 1258 OH2 TIP3 412 8.130 6.019 -6.674 1.00 0.00 SOLV +ATOM 1259 H1 TIP3 412 7.187 5.780 -6.810 1.00 0.00 SOLV +ATOM 1260 H2 TIP3 412 8.544 5.138 -6.791 1.00 0.00 SOLV +ATOM 1261 OH2 TIP3 413 6.706 5.880 -10.512 1.00 0.00 SOLV +ATOM 1262 H1 TIP3 413 7.376 6.452 -10.952 1.00 0.00 SOLV +ATOM 1263 H2 TIP3 413 6.347 6.512 -9.850 1.00 0.00 SOLV +ATOM 1264 OH2 TIP3 414 12.373 5.974 -6.479 1.00 0.00 SOLV +ATOM 1265 H1 TIP3 414 13.230 6.379 -6.648 1.00 0.00 SOLV +ATOM 1266 H2 TIP3 414 12.158 6.287 -5.590 1.00 0.00 SOLV +ATOM 1267 OH2 TIP3 415 8.669 7.316 -11.718 1.00 0.00 SOLV +ATOM 1268 H1 TIP3 415 8.933 7.168 -12.636 1.00 0.00 SOLV +ATOM 1269 H2 TIP3 415 9.438 7.769 -11.325 1.00 0.00 SOLV +ATOM 1270 OH2 TIP3 416 8.114 6.769 2.814 1.00 0.00 SOLV +ATOM 1271 H1 TIP3 416 7.560 6.014 3.105 1.00 0.00 SOLV +ATOM 1272 H2 TIP3 416 8.951 6.544 3.276 1.00 0.00 SOLV +ATOM 1273 OH2 TIP3 417 10.211 5.992 4.537 1.00 0.00 SOLV +ATOM 1274 H1 TIP3 417 11.111 5.935 4.147 1.00 0.00 SOLV +ATOM 1275 H2 TIP3 417 10.137 5.094 4.901 1.00 0.00 SOLV +ATOM 1276 OH2 TIP3 418 -1.130 -3.240 11.993 1.00 0.00 SOLV +ATOM 1277 H1 TIP3 418 -1.346 -2.293 11.833 1.00 0.00 SOLV +ATOM 1278 H2 TIP3 418 -1.832 -3.650 11.444 1.00 0.00 SOLV +ATOM 1279 OH2 TIP3 419 -13.113 -6.867 11.251 1.00 0.00 SOLV +ATOM 1280 H1 TIP3 419 -12.563 -6.145 11.626 1.00 0.00 SOLV +ATOM 1281 H2 TIP3 419 -13.894 -6.790 11.827 1.00 0.00 SOLV +ATOM 1282 OH2 TIP3 420 -11.956 -4.794 12.472 1.00 0.00 SOLV +ATOM 1283 H1 TIP3 420 -11.934 -4.572 13.428 1.00 0.00 SOLV +ATOM 1284 H2 TIP3 420 -12.304 -3.983 12.085 1.00 0.00 SOLV +ATOM 1285 OH2 TIP3 421 -0.035 -9.289 11.891 1.00 0.00 SOLV +ATOM 1286 H1 TIP3 421 0.101 -9.459 12.834 1.00 0.00 SOLV +ATOM 1287 H2 TIP3 421 0.784 -8.819 11.682 1.00 0.00 SOLV +ATOM 1288 OH2 TIP3 422 -1.641 -0.791 10.826 1.00 0.00 SOLV +ATOM 1289 H1 TIP3 422 -1.860 -0.790 9.874 1.00 0.00 SOLV +ATOM 1290 H2 TIP3 422 -2.141 0.009 11.098 1.00 0.00 SOLV +ATOM 1291 OH2 TIP3 423 -11.826 -0.808 9.693 1.00 0.00 SOLV +ATOM 1292 H1 TIP3 423 -12.064 -0.436 8.826 1.00 0.00 SOLV +ATOM 1293 H2 TIP3 423 -11.702 -0.010 10.242 1.00 0.00 SOLV +ATOM 1294 OH2 TIP3 424 -0.309 2.627 11.974 1.00 0.00 SOLV +ATOM 1295 H1 TIP3 424 0.104 1.737 12.060 1.00 0.00 SOLV +ATOM 1296 H2 TIP3 424 0.293 3.142 12.542 1.00 0.00 SOLV +ATOM 1297 OH2 TIP3 425 0.709 0.130 12.107 1.00 0.00 SOLV +ATOM 1298 H1 TIP3 425 -0.056 -0.312 11.690 1.00 0.00 SOLV +ATOM 1299 H2 TIP3 425 0.859 -0.416 12.902 1.00 0.00 SOLV +ATOM 1300 OH2 TIP3 426 -2.760 -4.231 10.021 1.00 0.00 SOLV +ATOM 1301 H1 TIP3 426 -3.448 -3.582 9.747 1.00 0.00 SOLV +ATOM 1302 H2 TIP3 426 -2.182 -4.239 9.239 1.00 0.00 SOLV +ATOM 1303 OH2 TIP3 427 -2.796 -5.500 6.531 1.00 0.00 SOLV +ATOM 1304 H1 TIP3 427 -2.177 -5.254 7.242 1.00 0.00 SOLV +ATOM 1305 H2 TIP3 427 -2.220 -6.077 5.987 1.00 0.00 SOLV +ATOM 1306 OH2 TIP3 428 0.903 -4.029 10.353 1.00 0.00 SOLV +ATOM 1307 H1 TIP3 428 0.240 -3.734 11.017 1.00 0.00 SOLV +ATOM 1308 H2 TIP3 428 1.597 -4.400 10.917 1.00 0.00 SOLV +ATOM 1309 OH2 TIP3 429 -7.626 -3.815 12.265 1.00 0.00 SOLV +ATOM 1310 H1 TIP3 429 -8.034 -3.936 11.386 1.00 0.00 SOLV +ATOM 1311 H2 TIP3 429 -7.491 -4.740 12.522 1.00 0.00 SOLV +ATOM 1312 OH2 TIP3 430 -0.637 -4.719 8.175 1.00 0.00 SOLV +ATOM 1313 H1 TIP3 430 -0.015 -4.352 8.843 1.00 0.00 SOLV +ATOM 1314 H2 TIP3 430 -0.155 -4.529 7.339 1.00 0.00 SOLV +ATOM 1315 OH2 TIP3 431 -2.765 1.664 11.319 1.00 0.00 SOLV +ATOM 1316 H1 TIP3 431 -1.886 2.067 11.473 1.00 0.00 SOLV +ATOM 1317 H2 TIP3 431 -3.251 2.453 11.003 1.00 0.00 SOLV +ATOM 1318 OH2 TIP3 432 3.486 -12.846 8.834 1.00 0.00 SOLV +ATOM 1319 H1 TIP3 432 2.589 -12.593 9.125 1.00 0.00 SOLV +ATOM 1320 H2 TIP3 432 3.681 -12.168 8.153 1.00 0.00 SOLV +ATOM 1321 OH2 TIP3 433 -8.623 -4.443 9.795 1.00 0.00 SOLV +ATOM 1322 H1 TIP3 433 -9.256 -3.818 9.368 1.00 0.00 SOLV +ATOM 1323 H2 TIP3 433 -9.088 -5.283 9.706 1.00 0.00 SOLV +ATOM 1324 OH2 TIP3 434 4.329 1.181 6.832 1.00 0.00 SOLV +ATOM 1325 H1 TIP3 434 4.507 2.147 6.805 1.00 0.00 SOLV +ATOM 1326 H2 TIP3 434 5.236 0.820 6.747 1.00 0.00 SOLV +ATOM 1327 OH2 TIP3 435 -3.266 4.297 10.545 1.00 0.00 SOLV +ATOM 1328 H1 TIP3 435 -3.446 4.379 9.579 1.00 0.00 SOLV +ATOM 1329 H2 TIP3 435 -3.411 5.218 10.824 1.00 0.00 SOLV +ATOM 1330 OH2 TIP3 436 -9.955 3.764 12.203 1.00 0.00 SOLV +ATOM 1331 H1 TIP3 436 -9.939 3.562 13.171 1.00 0.00 SOLV +ATOM 1332 H2 TIP3 436 -10.440 2.989 11.865 1.00 0.00 SOLV +ATOM 1333 OH2 TIP3 437 -0.345 4.343 6.907 1.00 0.00 SOLV +ATOM 1334 H1 TIP3 437 0.152 3.532 6.660 1.00 0.00 SOLV +ATOM 1335 H2 TIP3 437 -0.484 4.193 7.864 1.00 0.00 SOLV +ATOM 1336 OH2 TIP3 438 -0.635 4.026 9.654 1.00 0.00 SOLV +ATOM 1337 H1 TIP3 438 -1.587 4.131 9.852 1.00 0.00 SOLV +ATOM 1338 H2 TIP3 438 -0.383 3.454 10.410 1.00 0.00 SOLV +ATOM 1339 OH2 TIP3 439 0.637 -4.521 5.724 1.00 0.00 SOLV +ATOM 1340 H1 TIP3 439 0.612 -4.268 4.777 1.00 0.00 SOLV +ATOM 1341 H2 TIP3 439 1.528 -4.181 5.959 1.00 0.00 SOLV +ATOM 1342 OH2 TIP3 440 -3.666 -10.345 7.007 1.00 0.00 SOLV +ATOM 1343 H1 TIP3 440 -4.277 -10.515 7.754 1.00 0.00 SOLV +ATOM 1344 H2 TIP3 440 -4.088 -10.865 6.299 1.00 0.00 SOLV +ATOM 1345 OH2 TIP3 441 -7.652 -7.071 12.445 1.00 0.00 SOLV +ATOM 1346 H1 TIP3 441 -8.616 -7.238 12.432 1.00 0.00 SOLV +ATOM 1347 H2 TIP3 441 -7.456 -7.253 11.500 1.00 0.00 SOLV +ATOM 1348 OH2 TIP3 442 -2.624 -6.838 10.947 1.00 0.00 SOLV +ATOM 1349 H1 TIP3 442 -2.761 -5.898 10.707 1.00 0.00 SOLV +ATOM 1350 H2 TIP3 442 -1.860 -7.069 10.386 1.00 0.00 SOLV +ATOM 1351 OH2 TIP3 443 -6.656 -9.600 5.747 1.00 0.00 SOLV +ATOM 1352 H1 TIP3 443 -7.022 -9.796 6.635 1.00 0.00 SOLV +ATOM 1353 H2 TIP3 443 -7.288 -8.912 5.461 1.00 0.00 SOLV +ATOM 1354 OH2 TIP3 444 -12.717 -10.403 12.266 1.00 0.00 SOLV +ATOM 1355 H1 TIP3 444 -12.889 -9.553 12.720 1.00 0.00 SOLV +ATOM 1356 H2 TIP3 444 -11.757 -10.488 12.360 1.00 0.00 SOLV +ATOM 1357 OH2 TIP3 445 -12.032 -8.877 8.727 1.00 0.00 SOLV +ATOM 1358 H1 TIP3 445 -11.550 -8.609 7.921 1.00 0.00 SOLV +ATOM 1359 H2 TIP3 445 -12.695 -8.181 8.733 1.00 0.00 SOLV +ATOM 1360 OH2 TIP3 446 -10.291 -7.907 11.974 1.00 0.00 SOLV +ATOM 1361 H1 TIP3 446 -10.971 -7.831 11.282 1.00 0.00 SOLV +ATOM 1362 H2 TIP3 446 -9.998 -8.834 11.872 1.00 0.00 SOLV +ATOM 1363 OH2 TIP3 447 -7.262 -7.804 9.799 1.00 0.00 SOLV +ATOM 1364 H1 TIP3 447 -6.299 -7.942 9.873 1.00 0.00 SOLV +ATOM 1365 H2 TIP3 447 -7.349 -7.408 8.901 1.00 0.00 SOLV +ATOM 1366 OH2 TIP3 448 -7.545 -6.865 7.270 1.00 0.00 SOLV +ATOM 1367 H1 TIP3 448 -8.042 -7.099 6.462 1.00 0.00 SOLV +ATOM 1368 H2 TIP3 448 -6.824 -6.322 6.885 1.00 0.00 SOLV +ATOM 1369 OH2 TIP3 449 -9.505 -10.624 12.091 1.00 0.00 SOLV +ATOM 1370 H1 TIP3 449 -9.877 -11.500 11.823 1.00 0.00 SOLV +ATOM 1371 H2 TIP3 449 -8.602 -10.715 11.760 1.00 0.00 SOLV +ATOM 1372 OH2 TIP3 450 -4.649 -2.342 9.283 1.00 0.00 SOLV +ATOM 1373 H1 TIP3 450 -5.432 -2.618 8.758 1.00 0.00 SOLV +ATOM 1374 H2 TIP3 450 -5.076 -2.079 10.131 1.00 0.00 SOLV +ATOM 1375 OH2 TIP3 451 -1.150 -9.461 7.534 1.00 0.00 SOLV +ATOM 1376 H1 TIP3 451 -2.120 -9.557 7.384 1.00 0.00 SOLV +ATOM 1377 H2 TIP3 451 -1.074 -8.597 7.990 1.00 0.00 SOLV +ATOM 1378 OH2 TIP3 452 -0.452 -7.313 9.167 1.00 0.00 SOLV +ATOM 1379 H1 TIP3 452 0.448 -7.441 9.525 1.00 0.00 SOLV +ATOM 1380 H2 TIP3 452 -0.397 -6.414 8.788 1.00 0.00 SOLV +ATOM 1381 OH2 TIP3 453 -2.898 -0.463 8.304 1.00 0.00 SOLV +ATOM 1382 H1 TIP3 453 -3.377 0.377 8.404 1.00 0.00 SOLV +ATOM 1383 H2 TIP3 453 -3.589 -1.115 8.557 1.00 0.00 SOLV +ATOM 1384 OH2 TIP3 454 4.269 -6.886 8.790 1.00 0.00 SOLV +ATOM 1385 H1 TIP3 454 3.838 -7.084 7.921 1.00 0.00 SOLV +ATOM 1386 H2 TIP3 454 4.513 -5.951 8.603 1.00 0.00 SOLV +ATOM 1387 OH2 TIP3 455 3.189 1.525 9.381 1.00 0.00 SOLV +ATOM 1388 H1 TIP3 455 2.517 0.857 9.575 1.00 0.00 SOLV +ATOM 1389 H2 TIP3 455 3.464 1.287 8.474 1.00 0.00 SOLV +ATOM 1390 OH2 TIP3 456 -7.463 0.591 11.911 1.00 0.00 SOLV +ATOM 1391 H1 TIP3 456 -7.151 1.514 11.999 1.00 0.00 SOLV +ATOM 1392 H2 TIP3 456 -8.273 0.735 11.403 1.00 0.00 SOLV +ATOM 1393 OH2 TIP3 457 -11.832 -4.498 7.087 1.00 0.00 SOLV +ATOM 1394 H1 TIP3 457 -11.217 -3.916 7.589 1.00 0.00 SOLV +ATOM 1395 H2 TIP3 457 -12.687 -4.108 7.330 1.00 0.00 SOLV +ATOM 1396 OH2 TIP3 458 -5.965 -1.619 11.576 1.00 0.00 SOLV +ATOM 1397 H1 TIP3 458 -6.580 -0.867 11.650 1.00 0.00 SOLV +ATOM 1398 H2 TIP3 458 -6.522 -2.371 11.889 1.00 0.00 SOLV +ATOM 1399 OH2 TIP3 459 -7.202 3.326 11.707 1.00 0.00 SOLV +ATOM 1400 H1 TIP3 459 -8.116 3.640 11.857 1.00 0.00 SOLV +ATOM 1401 H2 TIP3 459 -7.018 3.627 10.809 1.00 0.00 SOLV +ATOM 1402 OH2 TIP3 460 0.623 -0.298 6.924 1.00 0.00 SOLV +ATOM 1403 H1 TIP3 460 0.835 -0.847 7.716 1.00 0.00 SOLV +ATOM 1404 H2 TIP3 460 -0.329 -0.455 6.799 1.00 0.00 SOLV +ATOM 1405 OH2 TIP3 461 4.845 3.881 7.019 1.00 0.00 SOLV +ATOM 1406 H1 TIP3 461 5.101 4.607 6.426 1.00 0.00 SOLV +ATOM 1407 H2 TIP3 461 4.144 4.337 7.533 1.00 0.00 SOLV +ATOM 1408 OH2 TIP3 462 1.636 -1.739 8.986 1.00 0.00 SOLV +ATOM 1409 H1 TIP3 462 1.296 -2.472 9.531 1.00 0.00 SOLV +ATOM 1410 H2 TIP3 462 2.598 -1.851 9.138 1.00 0.00 SOLV +ATOM 1411 OH2 TIP3 463 -7.261 0.337 8.589 1.00 0.00 SOLV +ATOM 1412 H1 TIP3 463 -6.508 0.098 9.137 1.00 0.00 SOLV +ATOM 1413 H2 TIP3 463 -6.840 1.067 8.077 1.00 0.00 SOLV +ATOM 1414 OH2 TIP3 464 -10.309 -2.726 8.524 1.00 0.00 SOLV +ATOM 1415 H1 TIP3 464 -10.878 -2.170 9.104 1.00 0.00 SOLV +ATOM 1416 H2 TIP3 464 -9.852 -2.008 8.038 1.00 0.00 SOLV +ATOM 1417 OH2 TIP3 465 -1.261 -10.762 9.986 1.00 0.00 SOLV +ATOM 1418 H1 TIP3 465 -1.161 -10.307 9.125 1.00 0.00 SOLV +ATOM 1419 H2 TIP3 465 -0.885 -10.095 10.612 1.00 0.00 SOLV +ATOM 1420 OH2 TIP3 466 -4.734 -8.561 10.909 1.00 0.00 SOLV +ATOM 1421 H1 TIP3 466 -3.962 -7.947 10.944 1.00 0.00 SOLV +ATOM 1422 H2 TIP3 466 -4.943 -8.674 11.847 1.00 0.00 SOLV +ATOM 1423 OH2 TIP3 467 -3.314 -11.723 11.478 1.00 0.00 SOLV +ATOM 1424 H1 TIP3 467 -3.309 -10.991 12.106 1.00 0.00 SOLV +ATOM 1425 H2 TIP3 467 -2.633 -11.414 10.842 1.00 0.00 SOLV +ATOM 1426 OH2 TIP3 468 -7.799 -10.150 8.172 1.00 0.00 SOLV +ATOM 1427 H1 TIP3 468 -7.972 -9.400 8.768 1.00 0.00 SOLV +ATOM 1428 H2 TIP3 468 -6.949 -10.473 8.545 1.00 0.00 SOLV +ATOM 1429 OH2 TIP3 469 -9.409 -0.455 7.168 1.00 0.00 SOLV +ATOM 1430 H1 TIP3 469 -8.700 -0.042 7.716 1.00 0.00 SOLV +ATOM 1431 H2 TIP3 469 -8.850 -0.985 6.557 1.00 0.00 SOLV +ATOM 1432 OH2 TIP3 470 -11.472 -7.239 6.658 1.00 0.00 SOLV +ATOM 1433 H1 TIP3 470 -11.580 -6.285 6.829 1.00 0.00 SOLV +ATOM 1434 H2 TIP3 470 -11.721 -7.328 5.731 1.00 0.00 SOLV +ATOM 1435 OH2 TIP3 471 -11.569 1.656 11.132 1.00 0.00 SOLV +ATOM 1436 H1 TIP3 471 -12.402 1.704 11.631 1.00 0.00 SOLV +ATOM 1437 H2 TIP3 471 -11.693 2.306 10.401 1.00 0.00 SOLV +ATOM 1438 OH2 TIP3 472 -3.497 2.162 5.031 1.00 0.00 SOLV +ATOM 1439 H1 TIP3 472 -4.142 2.220 5.768 1.00 0.00 SOLV +ATOM 1440 H2 TIP3 472 -3.108 1.286 5.183 1.00 0.00 SOLV +ATOM 1441 OH2 TIP3 473 1.075 2.212 5.989 1.00 0.00 SOLV +ATOM 1442 H1 TIP3 473 1.013 1.328 6.411 1.00 0.00 SOLV +ATOM 1443 H2 TIP3 473 1.913 2.152 5.499 1.00 0.00 SOLV +ATOM 1444 OH2 TIP3 474 -7.949 -2.220 5.716 1.00 0.00 SOLV +ATOM 1445 H1 TIP3 474 -7.582 -2.655 6.511 1.00 0.00 SOLV +ATOM 1446 H2 TIP3 474 -7.110 -2.101 5.214 1.00 0.00 SOLV +ATOM 1447 OH2 TIP3 475 -2.018 -0.420 5.673 1.00 0.00 SOLV +ATOM 1448 H1 TIP3 475 -2.432 -0.465 6.560 1.00 0.00 SOLV +ATOM 1449 H2 TIP3 475 -2.181 -1.335 5.350 1.00 0.00 SOLV +ATOM 1450 OH2 TIP3 476 -6.755 -3.462 7.935 1.00 0.00 SOLV +ATOM 1451 H1 TIP3 476 -7.296 -3.973 8.568 1.00 0.00 SOLV +ATOM 1452 H2 TIP3 476 -6.351 -4.161 7.377 1.00 0.00 SOLV +ATOM 1453 OH2 TIP3 477 -5.544 -5.293 6.265 1.00 0.00 SOLV +ATOM 1454 H1 TIP3 477 -5.536 -5.061 5.311 1.00 0.00 SOLV +ATOM 1455 H2 TIP3 477 -4.581 -5.404 6.424 1.00 0.00 SOLV +ATOM 1456 OH2 TIP3 478 3.195 -3.515 5.853 1.00 0.00 SOLV +ATOM 1457 H1 TIP3 478 3.340 -3.661 4.897 1.00 0.00 SOLV +ATOM 1458 H2 TIP3 478 3.131 -2.529 5.850 1.00 0.00 SOLV +ATOM 1459 OH2 TIP3 479 -12.099 -0.331 6.883 1.00 0.00 SOLV +ATOM 1460 H1 TIP3 479 -11.128 -0.217 7.006 1.00 0.00 SOLV +ATOM 1461 H2 TIP3 479 -12.083 -1.057 6.225 1.00 0.00 SOLV +ATOM 1462 OH2 TIP3 480 4.240 -2.311 9.611 1.00 0.00 SOLV +ATOM 1463 H1 TIP3 480 5.000 -1.703 9.718 1.00 0.00 SOLV +ATOM 1464 H2 TIP3 480 4.340 -2.912 10.385 1.00 0.00 SOLV +ATOM 1465 OH2 TIP3 481 4.474 -4.269 11.473 1.00 0.00 SOLV +ATOM 1466 H1 TIP3 481 3.800 -4.792 11.951 1.00 0.00 SOLV +ATOM 1467 H2 TIP3 481 5.265 -4.362 12.042 1.00 0.00 SOLV +ATOM 1468 OH2 TIP3 482 4.847 -4.364 7.871 1.00 0.00 SOLV +ATOM 1469 H1 TIP3 482 4.269 -4.135 7.108 1.00 0.00 SOLV +ATOM 1470 H2 TIP3 482 4.616 -3.629 8.478 1.00 0.00 SOLV +ATOM 1471 OH2 TIP3 483 3.180 -7.275 6.323 1.00 0.00 SOLV +ATOM 1472 H1 TIP3 483 3.034 -6.769 5.514 1.00 0.00 SOLV +ATOM 1473 H2 TIP3 483 2.847 -8.153 6.033 1.00 0.00 SOLV +ATOM 1474 OH2 TIP3 484 2.350 -5.732 12.437 1.00 0.00 SOLV +ATOM 1475 H1 TIP3 484 2.092 -6.457 11.830 1.00 0.00 SOLV +ATOM 1476 H2 TIP3 484 1.533 -5.524 12.924 1.00 0.00 SOLV +ATOM 1477 OH2 TIP3 485 2.263 -9.691 5.482 1.00 0.00 SOLV +ATOM 1478 H1 TIP3 485 2.858 -10.305 5.956 1.00 0.00 SOLV +ATOM 1479 H2 TIP3 485 1.439 -10.201 5.400 1.00 0.00 SOLV +ATOM 1480 OH2 TIP3 486 2.148 -7.727 10.437 1.00 0.00 SOLV +ATOM 1481 H1 TIP3 486 2.437 -8.668 10.499 1.00 0.00 SOLV +ATOM 1482 H2 TIP3 486 2.878 -7.371 9.888 1.00 0.00 SOLV +ATOM 1483 OH2 TIP3 487 2.833 -10.388 10.745 1.00 0.00 SOLV +ATOM 1484 H1 TIP3 487 3.132 -10.787 11.591 1.00 0.00 SOLV +ATOM 1485 H2 TIP3 487 2.160 -11.040 10.470 1.00 0.00 SOLV +ATOM 1486 OH2 TIP3 488 4.262 -11.023 6.948 1.00 0.00 SOLV +ATOM 1487 H1 TIP3 488 4.894 -11.494 6.364 1.00 0.00 SOLV +ATOM 1488 H2 TIP3 488 4.839 -10.330 7.329 1.00 0.00 SOLV +ATOM 1489 OH2 TIP3 489 -13.346 -11.106 9.458 1.00 0.00 SOLV +ATOM 1490 H1 TIP3 489 -13.290 -11.108 10.426 1.00 0.00 SOLV +ATOM 1491 H2 TIP3 489 -12.758 -10.340 9.245 1.00 0.00 SOLV +ATOM 1492 OH2 TIP3 490 2.126 3.978 12.776 1.00 0.00 SOLV +ATOM 1493 H1 TIP3 490 2.641 3.896 11.947 1.00 0.00 SOLV +ATOM 1494 H2 TIP3 490 2.247 4.918 12.973 1.00 0.00 SOLV +ATOM 1495 OH2 TIP3 491 3.821 -11.814 12.896 1.00 0.00 SOLV +ATOM 1496 H1 TIP3 491 3.816 -12.789 12.840 1.00 0.00 SOLV +ATOM 1497 H2 TIP3 491 4.773 -11.586 12.826 1.00 0.00 SOLV +ATOM 1498 OH2 TIP3 492 -10.664 -12.971 11.463 1.00 0.00 SOLV +ATOM 1499 H1 TIP3 492 -11.547 -13.317 11.250 1.00 0.00 SOLV +ATOM 1500 H2 TIP3 492 -10.200 -13.807 11.641 1.00 0.00 SOLV +ATOM 1501 OH2 TIP3 493 -12.067 -12.692 7.593 1.00 0.00 SOLV +ATOM 1502 H1 TIP3 493 -11.344 -12.067 7.395 1.00 0.00 SOLV +ATOM 1503 H2 TIP3 493 -12.592 -12.185 8.245 1.00 0.00 SOLV +ATOM 1504 OH2 TIP3 494 -6.052 -12.004 11.567 1.00 0.00 SOLV +ATOM 1505 H1 TIP3 494 -5.075 -12.020 11.610 1.00 0.00 SOLV +ATOM 1506 H2 TIP3 494 -6.257 -12.486 12.392 1.00 0.00 SOLV +ATOM 1507 OH2 TIP3 495 0.967 -12.322 9.842 1.00 0.00 SOLV +ATOM 1508 H1 TIP3 495 0.154 -11.790 9.974 1.00 0.00 SOLV +ATOM 1509 H2 TIP3 495 0.571 -13.184 9.595 1.00 0.00 SOLV +ATOM 1510 OH2 TIP3 496 -11.845 3.450 9.053 1.00 0.00 SOLV +ATOM 1511 H1 TIP3 496 -12.755 3.198 8.793 1.00 0.00 SOLV +ATOM 1512 H2 TIP3 496 -11.818 4.383 8.769 1.00 0.00 SOLV +ATOM 1513 OH2 TIP3 497 -9.848 -11.222 6.662 1.00 0.00 SOLV +ATOM 1514 H1 TIP3 497 -9.370 -11.931 6.202 1.00 0.00 SOLV +ATOM 1515 H2 TIP3 497 -9.158 -10.873 7.270 1.00 0.00 SOLV +ATOM 1516 OH2 TIP3 498 -5.341 -10.651 9.230 1.00 0.00 SOLV +ATOM 1517 H1 TIP3 498 -5.597 -11.277 9.940 1.00 0.00 SOLV +ATOM 1518 H2 TIP3 498 -5.017 -9.905 9.780 1.00 0.00 SOLV +ATOM 1519 OH2 TIP3 499 -3.365 4.770 7.901 1.00 0.00 SOLV +ATOM 1520 H1 TIP3 499 -2.785 4.640 7.140 1.00 0.00 SOLV +ATOM 1521 H2 TIP3 499 -4.092 4.140 7.694 1.00 0.00 SOLV +ATOM 1522 OH2 TIP3 500 3.760 3.910 10.525 1.00 0.00 SOLV +ATOM 1523 H1 TIP3 500 3.543 3.031 10.129 1.00 0.00 SOLV +ATOM 1524 H2 TIP3 500 3.582 4.493 9.758 1.00 0.00 SOLV +ATOM 1525 OH2 TIP3 501 -9.725 3.842 6.104 1.00 0.00 SOLV +ATOM 1526 H1 TIP3 501 -10.072 3.776 7.007 1.00 0.00 SOLV +ATOM 1527 H2 TIP3 501 -8.965 3.241 6.153 1.00 0.00 SOLV +ATOM 1528 OH2 TIP3 502 6.286 -7.025 10.980 1.00 0.00 SOLV +ATOM 1529 H1 TIP3 502 6.155 -6.165 11.407 1.00 0.00 SOLV +ATOM 1530 H2 TIP3 502 5.589 -7.020 10.302 1.00 0.00 SOLV +ATOM 1531 OH2 TIP3 503 6.825 -4.596 12.786 1.00 0.00 SOLV +ATOM 1532 H1 TIP3 503 6.967 -4.723 13.747 1.00 0.00 SOLV +ATOM 1533 H2 TIP3 503 7.579 -4.036 12.571 1.00 0.00 SOLV +ATOM 1534 OH2 TIP3 504 6.531 -0.708 9.430 1.00 0.00 SOLV +ATOM 1535 H1 TIP3 504 6.471 -0.334 8.528 1.00 0.00 SOLV +ATOM 1536 H2 TIP3 504 6.804 0.074 9.951 1.00 0.00 SOLV +ATOM 1537 OH2 TIP3 505 11.914 -4.213 11.757 1.00 0.00 SOLV +ATOM 1538 H1 TIP3 505 11.300 -4.150 11.006 1.00 0.00 SOLV +ATOM 1539 H2 TIP3 505 11.727 -5.125 12.043 1.00 0.00 SOLV +ATOM 1540 OH2 TIP3 506 10.099 -4.361 9.710 1.00 0.00 SOLV +ATOM 1541 H1 TIP3 506 9.543 -3.605 9.406 1.00 0.00 SOLV +ATOM 1542 H2 TIP3 506 9.460 -5.080 9.637 1.00 0.00 SOLV +ATOM 1543 OH2 TIP3 507 8.964 3.520 12.144 1.00 0.00 SOLV +ATOM 1544 H1 TIP3 507 8.866 3.449 13.123 1.00 0.00 SOLV +ATOM 1545 H2 TIP3 507 8.352 2.831 11.833 1.00 0.00 SOLV +ATOM 1546 OH2 TIP3 508 11.109 -6.940 11.910 1.00 0.00 SOLV +ATOM 1547 H1 TIP3 508 10.177 -7.164 12.103 1.00 0.00 SOLV +ATOM 1548 H2 TIP3 508 11.231 -7.369 11.041 1.00 0.00 SOLV +ATOM 1549 OH2 TIP3 509 12.583 -9.303 5.359 1.00 0.00 SOLV +ATOM 1550 H1 TIP3 509 12.359 -9.753 6.189 1.00 0.00 SOLV +ATOM 1551 H2 TIP3 509 11.768 -8.797 5.188 1.00 0.00 SOLV +ATOM 1552 OH2 TIP3 510 6.176 -10.485 12.837 1.00 0.00 SOLV +ATOM 1553 H1 TIP3 510 6.642 -9.706 13.157 1.00 0.00 SOLV +ATOM 1554 H2 TIP3 510 6.402 -10.507 11.893 1.00 0.00 SOLV +ATOM 1555 OH2 TIP3 511 5.841 -9.108 8.261 1.00 0.00 SOLV +ATOM 1556 H1 TIP3 511 6.590 -8.621 7.853 1.00 0.00 SOLV +ATOM 1557 H2 TIP3 511 5.272 -8.356 8.521 1.00 0.00 SOLV +ATOM 1558 OH2 TIP3 512 8.542 -7.904 12.353 1.00 0.00 SOLV +ATOM 1559 H1 TIP3 512 7.784 -7.694 11.763 1.00 0.00 SOLV +ATOM 1560 H2 TIP3 512 8.765 -8.831 12.109 1.00 0.00 SOLV +ATOM 1561 OH2 TIP3 513 11.976 -7.809 9.373 1.00 0.00 SOLV +ATOM 1562 H1 TIP3 513 12.752 -7.387 9.800 1.00 0.00 SOLV +ATOM 1563 H2 TIP3 513 11.773 -7.220 8.620 1.00 0.00 SOLV +ATOM 1564 OH2 TIP3 514 10.768 -6.545 7.144 1.00 0.00 SOLV +ATOM 1565 H1 TIP3 514 9.841 -6.799 7.261 1.00 0.00 SOLV +ATOM 1566 H2 TIP3 514 10.885 -6.855 6.218 1.00 0.00 SOLV +ATOM 1567 OH2 TIP3 515 9.487 -10.440 11.834 1.00 0.00 SOLV +ATOM 1568 H1 TIP3 515 9.071 -11.318 12.013 1.00 0.00 SOLV +ATOM 1569 H2 TIP3 515 10.119 -10.699 11.154 1.00 0.00 SOLV +ATOM 1570 OH2 TIP3 516 11.235 0.290 11.317 1.00 0.00 SOLV +ATOM 1571 H1 TIP3 516 11.777 0.913 11.829 1.00 0.00 SOLV +ATOM 1572 H2 TIP3 516 10.648 0.890 10.838 1.00 0.00 SOLV +ATOM 1573 OH2 TIP3 517 7.434 -4.719 7.050 1.00 0.00 SOLV +ATOM 1574 H1 TIP3 517 7.852 -3.985 7.547 1.00 0.00 SOLV +ATOM 1575 H2 TIP3 517 6.501 -4.609 7.344 1.00 0.00 SOLV +ATOM 1576 OH2 TIP3 518 12.579 -1.666 12.614 1.00 0.00 SOLV +ATOM 1577 H1 TIP3 518 12.048 -1.147 11.981 1.00 0.00 SOLV +ATOM 1578 H2 TIP3 518 12.480 -2.579 12.244 1.00 0.00 SOLV +ATOM 1579 OH2 TIP3 519 11.410 3.740 10.922 1.00 0.00 SOLV +ATOM 1580 H1 TIP3 519 10.544 3.717 11.378 1.00 0.00 SOLV +ATOM 1581 H2 TIP3 519 11.855 4.467 11.411 1.00 0.00 SOLV +ATOM 1582 OH2 TIP3 520 13.078 1.107 5.251 1.00 0.00 SOLV +ATOM 1583 H1 TIP3 520 12.733 0.326 4.798 1.00 0.00 SOLV +ATOM 1584 H2 TIP3 520 13.502 0.713 6.036 1.00 0.00 SOLV +ATOM 1585 OH2 TIP3 521 11.749 0.368 8.015 1.00 0.00 SOLV +ATOM 1586 H1 TIP3 521 12.360 -0.104 8.589 1.00 0.00 SOLV +ATOM 1587 H2 TIP3 521 12.030 1.300 8.155 1.00 0.00 SOLV +ATOM 1588 OH2 TIP3 522 8.384 -2.596 8.620 1.00 0.00 SOLV +ATOM 1589 H1 TIP3 522 7.695 -2.049 9.053 1.00 0.00 SOLV +ATOM 1590 H2 TIP3 522 8.832 -1.901 8.090 1.00 0.00 SOLV +ATOM 1591 OH2 TIP3 523 12.506 2.930 8.601 1.00 0.00 SOLV +ATOM 1592 H1 TIP3 523 12.368 3.727 8.044 1.00 0.00 SOLV +ATOM 1593 H2 TIP3 523 12.079 3.221 9.443 1.00 0.00 SOLV +ATOM 1594 OH2 TIP3 524 11.445 -10.196 7.955 1.00 0.00 SOLV +ATOM 1595 H1 TIP3 524 11.453 -9.379 8.488 1.00 0.00 SOLV +ATOM 1596 H2 TIP3 524 12.160 -10.694 8.403 1.00 0.00 SOLV +ATOM 1597 OH2 TIP3 525 9.443 -0.637 7.034 1.00 0.00 SOLV +ATOM 1598 H1 TIP3 525 10.215 -0.144 7.402 1.00 0.00 SOLV +ATOM 1599 H2 TIP3 525 9.911 -1.196 6.378 1.00 0.00 SOLV +ATOM 1600 OH2 TIP3 526 7.637 -7.456 6.937 1.00 0.00 SOLV +ATOM 1601 H1 TIP3 526 7.523 -6.484 6.937 1.00 0.00 SOLV +ATOM 1602 H2 TIP3 526 7.559 -7.681 5.999 1.00 0.00 SOLV +ATOM 1603 OH2 TIP3 527 7.099 1.681 10.873 1.00 0.00 SOLV +ATOM 1604 H1 TIP3 527 6.196 1.902 11.125 1.00 0.00 SOLV +ATOM 1605 H2 TIP3 527 7.229 2.314 10.129 1.00 0.00 SOLV +ATOM 1606 OH2 TIP3 528 10.775 -2.419 5.460 1.00 0.00 SOLV +ATOM 1607 H1 TIP3 528 11.180 -2.927 6.193 1.00 0.00 SOLV +ATOM 1608 H2 TIP3 528 11.476 -2.524 4.778 1.00 0.00 SOLV +ATOM 1609 OH2 TIP3 529 11.887 -4.021 7.520 1.00 0.00 SOLV +ATOM 1610 H1 TIP3 529 11.412 -3.980 8.368 1.00 0.00 SOLV +ATOM 1611 H2 TIP3 529 11.684 -4.945 7.269 1.00 0.00 SOLV +ATOM 1612 OH2 TIP3 530 12.695 5.242 7.152 1.00 0.00 SOLV +ATOM 1613 H1 TIP3 530 13.572 5.588 7.415 1.00 0.00 SOLV +ATOM 1614 H2 TIP3 530 12.709 5.327 6.194 1.00 0.00 SOLV +ATOM 1615 OH2 TIP3 531 6.802 -0.078 6.691 1.00 0.00 SOLV +ATOM 1616 H1 TIP3 531 7.769 -0.213 6.805 1.00 0.00 SOLV +ATOM 1617 H2 TIP3 531 6.617 -0.752 5.997 1.00 0.00 SOLV +ATOM 1618 OH2 TIP3 532 5.674 4.758 12.301 1.00 0.00 SOLV +ATOM 1619 H1 TIP3 532 5.101 4.320 11.634 1.00 0.00 SOLV +ATOM 1620 H2 TIP3 532 5.450 4.290 13.128 1.00 0.00 SOLV +ATOM 1621 OH2 TIP3 533 5.758 -11.111 10.068 1.00 0.00 SOLV +ATOM 1622 H1 TIP3 533 4.790 -11.155 10.156 1.00 0.00 SOLV +ATOM 1623 H2 TIP3 533 5.843 -10.328 9.480 1.00 0.00 SOLV +ATOM 1624 OH2 TIP3 534 8.421 -12.891 12.123 1.00 0.00 SOLV +ATOM 1625 H1 TIP3 534 7.500 -13.078 11.877 1.00 0.00 SOLV +ATOM 1626 H2 TIP3 534 8.788 -13.786 12.039 1.00 0.00 SOLV +ATOM 1627 OH2 TIP3 535 7.219 -12.646 8.245 1.00 0.00 SOLV +ATOM 1628 H1 TIP3 535 7.817 -12.039 7.767 1.00 0.00 SOLV +ATOM 1629 H2 TIP3 535 6.752 -12.037 8.846 1.00 0.00 SOLV +ATOM 1630 OH2 TIP3 536 12.996 -12.760 12.704 1.00 0.00 SOLV +ATOM 1631 H1 TIP3 536 13.505 -11.945 12.529 1.00 0.00 SOLV +ATOM 1632 H2 TIP3 536 12.978 -12.776 13.665 1.00 0.00 SOLV +ATOM 1633 OH2 TIP3 537 6.905 3.465 8.860 1.00 0.00 SOLV +ATOM 1634 H1 TIP3 537 6.158 3.445 8.232 1.00 0.00 SOLV +ATOM 1635 H2 TIP3 537 7.082 4.428 8.872 1.00 0.00 SOLV +ATOM 1636 OH2 TIP3 538 9.106 -11.183 6.687 1.00 0.00 SOLV +ATOM 1637 H1 TIP3 538 9.484 -11.814 6.043 1.00 0.00 SOLV +ATOM 1638 H2 TIP3 538 9.903 -10.898 7.181 1.00 0.00 SOLV +ATOM 1639 OH2 TIP3 539 8.471 3.690 5.950 1.00 0.00 SOLV +ATOM 1640 H1 TIP3 539 8.370 3.755 6.910 1.00 0.00 SOLV +ATOM 1641 H2 TIP3 539 9.399 3.387 5.857 1.00 0.00 SOLV +ATOM 1642 OH2 TIP3 540 -12.798 12.141 11.411 1.00 0.00 SOLV +ATOM 1643 H1 TIP3 540 -13.414 12.800 11.806 1.00 0.00 SOLV +ATOM 1644 H2 TIP3 540 -13.158 11.302 11.743 1.00 0.00 SOLV +ATOM 1645 OH2 TIP3 541 0.112 9.710 11.954 1.00 0.00 SOLV +ATOM 1646 H1 TIP3 541 0.597 9.407 12.745 1.00 0.00 SOLV +ATOM 1647 H2 TIP3 541 0.822 10.116 11.437 1.00 0.00 SOLV +ATOM 1648 OH2 TIP3 542 -2.870 12.728 6.737 1.00 0.00 SOLV +ATOM 1649 H1 TIP3 542 -2.451 13.097 7.518 1.00 0.00 SOLV +ATOM 1650 H2 TIP3 542 -2.121 12.370 6.220 1.00 0.00 SOLV +ATOM 1651 OH2 TIP3 543 3.112 5.526 8.332 1.00 0.00 SOLV +ATOM 1652 H1 TIP3 543 2.192 5.708 8.622 1.00 0.00 SOLV +ATOM 1653 H2 TIP3 543 3.362 6.409 7.991 1.00 0.00 SOLV +ATOM 1654 OH2 TIP3 544 -3.554 8.727 6.886 1.00 0.00 SOLV +ATOM 1655 H1 TIP3 544 -4.251 8.606 7.562 1.00 0.00 SOLV +ATOM 1656 H2 TIP3 544 -3.911 8.167 6.162 1.00 0.00 SOLV +ATOM 1657 OH2 TIP3 545 -7.363 11.322 12.475 1.00 0.00 SOLV +ATOM 1658 H1 TIP3 545 -8.329 11.458 12.510 1.00 0.00 SOLV +ATOM 1659 H2 TIP3 545 -7.263 11.230 11.500 1.00 0.00 SOLV +ATOM 1660 OH2 TIP3 546 -2.557 12.302 10.696 1.00 0.00 SOLV +ATOM 1661 H1 TIP3 546 -2.768 13.219 10.939 1.00 0.00 SOLV +ATOM 1662 H2 TIP3 546 -1.689 12.375 10.271 1.00 0.00 SOLV +ATOM 1663 OH2 TIP3 547 -6.710 9.304 5.761 1.00 0.00 SOLV +ATOM 1664 H1 TIP3 547 -7.043 9.092 6.655 1.00 0.00 SOLV +ATOM 1665 H2 TIP3 547 -7.347 9.982 5.488 1.00 0.00 SOLV +ATOM 1666 OH2 TIP3 548 -12.850 9.378 12.385 1.00 0.00 SOLV +ATOM 1667 H1 TIP3 548 -13.425 9.163 13.142 1.00 0.00 SOLV +ATOM 1668 H2 TIP3 548 -11.968 9.288 12.772 1.00 0.00 SOLV +ATOM 1669 OH2 TIP3 549 -12.215 9.766 8.180 1.00 0.00 SOLV +ATOM 1670 H1 TIP3 549 -11.386 10.234 7.990 1.00 0.00 SOLV +ATOM 1671 H2 TIP3 549 -12.753 10.167 7.486 1.00 0.00 SOLV +ATOM 1672 OH2 TIP3 550 -10.177 11.312 12.110 1.00 0.00 SOLV +ATOM 1673 H1 TIP3 550 -11.005 11.378 11.597 1.00 0.00 SOLV +ATOM 1674 H2 TIP3 550 -9.961 10.354 11.998 1.00 0.00 SOLV +ATOM 1675 OH2 TIP3 551 -7.142 10.996 9.748 1.00 0.00 SOLV +ATOM 1676 H1 TIP3 551 -6.189 10.919 9.607 1.00 0.00 SOLV +ATOM 1677 H2 TIP3 551 -7.418 11.461 8.921 1.00 0.00 SOLV +ATOM 1678 OH2 TIP3 552 -7.684 11.916 7.273 1.00 0.00 SOLV +ATOM 1679 H1 TIP3 552 -8.208 11.695 6.486 1.00 0.00 SOLV +ATOM 1680 H2 TIP3 552 -6.909 12.365 6.866 1.00 0.00 SOLV +ATOM 1681 OH2 TIP3 553 -9.452 8.689 11.961 1.00 0.00 SOLV +ATOM 1682 H1 TIP3 553 -9.914 7.822 11.890 1.00 0.00 SOLV +ATOM 1683 H2 TIP3 553 -8.556 8.441 11.705 1.00 0.00 SOLV +ATOM 1684 OH2 TIP3 554 -1.238 9.526 7.888 1.00 0.00 SOLV +ATOM 1685 H1 TIP3 554 -2.075 9.186 7.483 1.00 0.00 SOLV +ATOM 1686 H2 TIP3 554 -1.458 10.458 7.971 1.00 0.00 SOLV +ATOM 1687 OH2 TIP3 555 0.011 12.147 9.139 1.00 0.00 SOLV +ATOM 1688 H1 TIP3 555 0.572 11.595 9.713 1.00 0.00 SOLV +ATOM 1689 H2 TIP3 555 0.340 11.862 8.275 1.00 0.00 SOLV +ATOM 1690 OH2 TIP3 556 4.240 11.612 8.761 1.00 0.00 SOLV +ATOM 1691 H1 TIP3 556 3.886 11.462 7.847 1.00 0.00 SOLV +ATOM 1692 H2 TIP3 556 4.111 12.591 8.793 1.00 0.00 SOLV +ATOM 1693 OH2 TIP3 557 -1.261 8.074 10.209 1.00 0.00 SOLV +ATOM 1694 H1 TIP3 557 -1.266 8.621 9.395 1.00 0.00 SOLV +ATOM 1695 H2 TIP3 557 -0.876 8.693 10.869 1.00 0.00 SOLV +ATOM 1696 OH2 TIP3 558 -4.372 10.257 10.916 1.00 0.00 SOLV +ATOM 1697 H1 TIP3 558 -3.655 10.920 10.783 1.00 0.00 SOLV +ATOM 1698 H2 TIP3 558 -4.723 10.543 11.768 1.00 0.00 SOLV +ATOM 1699 OH2 TIP3 559 -3.653 7.082 11.040 1.00 0.00 SOLV +ATOM 1700 H1 TIP3 559 -3.844 7.913 11.500 1.00 0.00 SOLV +ATOM 1701 H2 TIP3 559 -2.747 7.282 10.710 1.00 0.00 SOLV +ATOM 1702 OH2 TIP3 560 -7.798 8.663 8.233 1.00 0.00 SOLV +ATOM 1703 H1 TIP3 560 -7.912 9.454 8.789 1.00 0.00 SOLV +ATOM 1704 H2 TIP3 560 -6.916 8.368 8.552 1.00 0.00 SOLV +ATOM 1705 OH2 TIP3 561 -11.355 11.868 6.638 1.00 0.00 SOLV +ATOM 1706 H1 TIP3 561 -11.592 12.719 7.071 1.00 0.00 SOLV +ATOM 1707 H2 TIP3 561 -11.777 11.962 5.782 1.00 0.00 SOLV +ATOM 1708 OH2 TIP3 562 -5.582 13.032 6.039 1.00 0.00 SOLV +ATOM 1709 H1 TIP3 562 -5.386 13.879 5.577 1.00 0.00 SOLV +ATOM 1710 H2 TIP3 562 -4.679 12.811 6.346 1.00 0.00 SOLV +ATOM 1711 OH2 TIP3 563 3.275 11.333 6.281 1.00 0.00 SOLV +ATOM 1712 H1 TIP3 563 3.755 11.818 5.587 1.00 0.00 SOLV +ATOM 1713 H2 TIP3 563 2.928 10.572 5.770 1.00 0.00 SOLV +ATOM 1714 OH2 TIP3 564 2.690 12.617 12.250 1.00 0.00 SOLV +ATOM 1715 H1 TIP3 564 2.646 11.898 11.595 1.00 0.00 SOLV +ATOM 1716 H2 TIP3 564 1.811 13.007 12.168 1.00 0.00 SOLV +ATOM 1717 OH2 TIP3 565 2.422 8.975 5.149 1.00 0.00 SOLV +ATOM 1718 H1 TIP3 565 2.807 8.491 5.908 1.00 0.00 SOLV +ATOM 1719 H2 TIP3 565 1.476 8.718 5.195 1.00 0.00 SOLV +ATOM 1720 OH2 TIP3 566 2.165 10.651 10.307 1.00 0.00 SOLV +ATOM 1721 H1 TIP3 566 2.337 9.678 10.316 1.00 0.00 SOLV +ATOM 1722 H2 TIP3 566 2.901 10.924 9.717 1.00 0.00 SOLV +ATOM 1723 OH2 TIP3 567 2.814 8.004 10.372 1.00 0.00 SOLV +ATOM 1724 H1 TIP3 567 3.012 7.494 11.189 1.00 0.00 SOLV +ATOM 1725 H2 TIP3 567 2.128 7.417 9.984 1.00 0.00 SOLV +ATOM 1726 OH2 TIP3 568 4.057 7.828 7.091 1.00 0.00 SOLV +ATOM 1727 H1 TIP3 568 4.577 7.212 6.537 1.00 0.00 SOLV +ATOM 1728 H2 TIP3 568 4.734 8.495 7.324 1.00 0.00 SOLV +ATOM 1729 OH2 TIP3 569 -12.970 7.895 9.957 1.00 0.00 SOLV +ATOM 1730 H1 TIP3 569 -13.021 8.372 10.810 1.00 0.00 SOLV +ATOM 1731 H2 TIP3 569 -12.721 8.638 9.360 1.00 0.00 SOLV +ATOM 1732 OH2 TIP3 570 3.669 6.619 12.534 1.00 0.00 SOLV +ATOM 1733 H1 TIP3 570 4.340 5.918 12.421 1.00 0.00 SOLV +ATOM 1734 H2 TIP3 570 4.258 7.342 12.817 1.00 0.00 SOLV +ATOM 1735 OH2 TIP3 571 -10.783 6.333 11.858 1.00 0.00 SOLV +ATOM 1736 H1 TIP3 571 -11.222 6.167 11.018 1.00 0.00 SOLV +ATOM 1737 H2 TIP3 571 -10.404 5.446 12.050 1.00 0.00 SOLV +ATOM 1738 OH2 TIP3 572 -11.880 6.120 8.148 1.00 0.00 SOLV +ATOM 1739 H1 TIP3 572 -11.184 6.631 7.680 1.00 0.00 SOLV +ATOM 1740 H2 TIP3 572 -12.236 6.799 8.762 1.00 0.00 SOLV +ATOM 1741 OH2 TIP3 573 -6.110 6.082 12.070 1.00 0.00 SOLV +ATOM 1742 H1 TIP3 573 -5.212 6.293 11.766 1.00 0.00 SOLV +ATOM 1743 H2 TIP3 573 -6.091 5.123 12.165 1.00 0.00 SOLV +ATOM 1744 OH2 TIP3 574 0.788 6.340 9.524 1.00 0.00 SOLV +ATOM 1745 H1 TIP3 574 0.013 6.911 9.709 1.00 0.00 SOLV +ATOM 1746 H2 TIP3 574 0.348 5.463 9.580 1.00 0.00 SOLV +ATOM 1747 OH2 TIP3 575 -9.827 7.450 6.775 1.00 0.00 SOLV +ATOM 1748 H1 TIP3 575 -9.310 6.930 6.128 1.00 0.00 SOLV +ATOM 1749 H2 TIP3 575 -9.115 7.832 7.335 1.00 0.00 SOLV +ATOM 1750 OH2 TIP3 576 -5.217 8.392 9.088 1.00 0.00 SOLV +ATOM 1751 H1 TIP3 576 -4.816 7.598 9.486 1.00 0.00 SOLV +ATOM 1752 H2 TIP3 576 -4.921 9.073 9.732 1.00 0.00 SOLV +ATOM 1753 OH2 TIP3 577 6.216 12.742 10.782 1.00 0.00 SOLV +ATOM 1754 H1 TIP3 577 6.083 13.556 10.272 1.00 0.00 SOLV +ATOM 1755 H2 TIP3 577 5.611 12.143 10.320 1.00 0.00 SOLV +ATOM 1756 OH2 TIP3 578 11.100 11.104 12.354 1.00 0.00 SOLV +ATOM 1757 H1 TIP3 578 10.148 11.262 12.182 1.00 0.00 SOLV +ATOM 1758 H2 TIP3 578 11.431 11.034 11.431 1.00 0.00 SOLV +ATOM 1759 OH2 TIP3 579 12.480 10.007 5.620 1.00 0.00 SOLV +ATOM 1760 H1 TIP3 579 12.183 9.366 6.294 1.00 0.00 SOLV +ATOM 1761 H2 TIP3 579 11.766 9.972 4.970 1.00 0.00 SOLV +ATOM 1762 OH2 TIP3 580 5.837 8.297 12.915 1.00 0.00 SOLV +ATOM 1763 H1 TIP3 580 6.740 8.502 13.187 1.00 0.00 SOLV +ATOM 1764 H2 TIP3 580 5.954 8.193 11.946 1.00 0.00 SOLV +ATOM 1765 OH2 TIP3 581 5.968 9.707 7.938 1.00 0.00 SOLV +ATOM 1766 H1 TIP3 581 6.666 10.282 7.561 1.00 0.00 SOLV +ATOM 1767 H2 TIP3 581 5.377 10.402 8.298 1.00 0.00 SOLV +ATOM 1768 OH2 TIP3 582 8.363 11.320 11.953 1.00 0.00 SOLV +ATOM 1769 H1 TIP3 582 7.566 11.591 11.455 1.00 0.00 SOLV +ATOM 1770 H2 TIP3 582 8.416 10.357 11.751 1.00 0.00 SOLV +ATOM 1771 OH2 TIP3 583 11.987 10.955 9.711 1.00 0.00 SOLV +ATOM 1772 H1 TIP3 583 12.840 11.411 9.660 1.00 0.00 SOLV +ATOM 1773 H2 TIP3 583 11.518 11.369 8.947 1.00 0.00 SOLV +ATOM 1774 OH2 TIP3 584 10.835 11.808 7.474 1.00 0.00 SOLV +ATOM 1775 H1 TIP3 584 9.912 11.929 7.210 1.00 0.00 SOLV +ATOM 1776 H2 TIP3 584 11.236 11.458 6.665 1.00 0.00 SOLV +ATOM 1777 OH2 TIP3 585 8.949 8.660 11.645 1.00 0.00 SOLV +ATOM 1778 H1 TIP3 585 8.618 7.740 11.768 1.00 0.00 SOLV +ATOM 1779 H2 TIP3 585 9.844 8.487 11.336 1.00 0.00 SOLV +ATOM 1780 OH2 TIP3 586 11.436 8.610 7.911 1.00 0.00 SOLV +ATOM 1781 H1 TIP3 586 11.493 9.350 8.543 1.00 0.00 SOLV +ATOM 1782 H2 TIP3 586 11.939 7.925 8.380 1.00 0.00 SOLV +ATOM 1783 OH2 TIP3 587 7.481 11.899 7.038 1.00 0.00 SOLV +ATOM 1784 H1 TIP3 587 7.396 12.734 7.553 1.00 0.00 SOLV +ATOM 1785 H2 TIP3 587 7.245 12.205 6.157 1.00 0.00 SOLV +ATOM 1786 OH2 TIP3 588 5.702 8.039 10.122 1.00 0.00 SOLV +ATOM 1787 H1 TIP3 588 4.729 7.972 10.101 1.00 0.00 SOLV +ATOM 1788 H2 TIP3 588 5.869 8.638 9.367 1.00 0.00 SOLV +ATOM 1789 OH2 TIP3 589 8.118 6.162 12.222 1.00 0.00 SOLV +ATOM 1790 H1 TIP3 589 7.194 5.847 12.150 1.00 0.00 SOLV +ATOM 1791 H2 TIP3 589 8.575 5.302 12.126 1.00 0.00 SOLV +ATOM 1792 OH2 TIP3 590 7.240 6.173 8.375 1.00 0.00 SOLV +ATOM 1793 H1 TIP3 590 7.795 6.735 7.801 1.00 0.00 SOLV +ATOM 1794 H2 TIP3 590 6.845 6.817 8.985 1.00 0.00 SOLV +ATOM 1795 OH2 TIP3 591 12.672 5.671 12.388 1.00 0.00 SOLV +ATOM 1796 H1 TIP3 591 13.455 6.140 12.084 1.00 0.00 SOLV +ATOM 1797 H2 TIP3 591 12.898 5.419 13.300 1.00 0.00 SOLV +ATOM 1798 OH2 TIP3 592 9.071 7.621 6.638 1.00 0.00 SOLV +ATOM 1799 H1 TIP3 592 9.494 6.987 6.028 1.00 0.00 SOLV +ATOM 1800 H2 TIP3 592 9.845 7.955 7.135 1.00 0.00 SOLV +ATOM 1801 SOD SOD 1 -8.032 5.354 -7.781 1.00 0.00 SOD +ATOM 1802 CLA CLA 1 -5.382 2.471 7.495 1.00 0.00 CLA +TER 1803 CLA 1 +END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/traj_select_and_merge.xml Thu Mar 11 19:54:32 2021 +0000 @@ -0,0 +1,166 @@ +<tool id="traj_selections_and_merge" name="Trajectory select and merge" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <description>- select specific molecules and merge multiple trajectories.</description> + <macros> + <import>macros.xml</import> + <token name="@GALAXY_VERSION@">0</token> + </macros> + <expand macro="requirements" /> + <command detect_errors="exit_code"><![CDATA[ + ln -s '$strin' str.${strin.ext} && + #for $trj in $trajs: + ln -s '$trj' `basename '$trj'`.${select.traj_fmt} && + #end for + python '$mdtraj_script' + --istr str.${strin.ext} + --itraj *.${select.traj_fmt} + --isele '$selection' + --o_str output.${strin.ext} + --o_trj output.${select.traj_fmt} && + mv output.${strin.ext} '$outputstr' && + mv output.${select.traj_fmt} '$outputtraj' +]]></command> + <configfiles> + <configfile name="mdtraj_script"><![CDATA[ +import mdtraj as md +import sys +import argparse + +def parse_command_line(argv): + parser = argparse.ArgumentParser() + parser.add_argument('--istr', help='input str') + parser.add_argument('--itraj', nargs='+', help='input traj') + parser.add_argument('--isele', help='selection') + parser.add_argument('--o_str', help='MDA Ramachandran plot') + parser.add_argument('--o_trj', help='Seaborn Ramachandran plot') + return parser.parse_args() + +args = parse_command_line(sys.argv) +list_of_traj = [] +if args.itraj is not None: + list_of_traj.extend(args.itraj) + +try: + traj = md.load(list_of_traj, top=args.istr) +except Exception as einstance: + print(type(einstance)) + print(einstance.args) + print(einstance) +topology = traj.topology +try: + atoms_to_keep = topology.select(str(args.isele)) +except Exception as einstance: + print("Error: Check the selection is valid for the dataset chosen") + print(type(einstance)) + print(einstance.args) + print(einstance) +traj.restrict_atoms(atoms_to_keep) +newstruct = traj.slice(1) +newstruct.save(args.o_str) +traj.save(args.o_trj) +]]></configfile> + </configfiles> + <inputs> + <param format="pdb,gro" name="strin" type="data" label="PDB/GRO input" /> + <conditional name="select"> + <param name="traj_fmt" type="select" label="Trajectory format" help="Select the trajectory format to filter by"> + <option selected="True" value="dcd">dcd</option> + <option value="xtc">xtc</option> + <option value="netcdf">netcdf</option> + <option value="trr">trr</option> + </param> + <when value="dcd"> + <param name="trajs" multiple="True" type="data" format="dcd" label="trajectory file(s) input" /> + </when> + <when value="xtc"> + <param name="trajs" multiple="True" type="data" format="xtc" label="trajectory file(s) input" /> + </when> + <when value="netcdf"> + <param name="trajs" multiple="True" type="data" format="netcdf" label="trajectory file(s) input" /> + </when> + <when value="trr"> + <param name="trajs" multiple="True" type="data" format="trr" label="trajectory file(s) input" /> + </when> + </conditional> + <param name="selection" type="text" value="not water and not segname POT and not segname CLA" label="selection to keep" help="A valid mdtraj style selection string that selects atoms to keep in structure and trajectory file output"> + <validator type="regex" message="Maximum of 60 characters and space allowed.">^[a-zA-Z0-9 ]{1,60}$</validator> + </param> + </inputs> + <outputs> + <data name="outputstr" format_source="strin" /> + <data name="outputtraj" format_source="trajs" /> + </outputs> + <tests> + <test> + <param name="strin" value="test.pdb" ftype="pdb" /> + <conditional name="select"> + <param name="traj_fmt" value="dcd" /> + <param name="trajs" value="test.dcd" /> + </conditional> + <param name="selection" value="not water and not segname SOD and not segname CLA" /> + <output name="outputstr"> + <assert_contents> + <has_text text="ATOM 1 C1 BGL A 1 " /> + <has_text text="ATOM 24 HO6 BGL A 1" /> + </assert_contents> + </output> + <output name="outputtraj"> + <assert_contents> + <has_size value="4000" delta="100" /> + </assert_contents> + </output> + </test> + <test> + <param name="strin" value="test.gro" ftype="gro" /> + <conditional name="select"> + <param name="traj_fmt" value="xtc" /> + <param name="trajs" value="test.xtc" /> + </conditional> + <param name="selection" value="resname BGLC" /> + <output name="outputstr"> + <assert_contents> + <has_text text=" 1BGLC C1 1" /> + <has_text text=" 1BGLC HO6 24" /> + </assert_contents> + </output> + <output name="outputtraj"> + <assert_contents> + <has_size value="1940" delta="100" /> + </assert_contents> + </output> + </test> + </tests> + <help><![CDATA[ +.. class:: infomark + +**What it does** + +This tool is a filter and multijoin for trajectory files. You can select specific molecules (or atoms) and save out a new structure and trajectory file. If there are multiple trajectories selected, then these will all be combined into a single trajectory output. + +Use this tool to: + - reduce the size of trajectories for later analysis and help with selections where analysis tools may not have selection features that you need. + - combine trajectories for analysis, this is imperative for proper molecular dynamics analysis. + +_____ + + +.. class:: infomark + +**Input** + + - Structure file (pdb,gro) + - Choose a format of trajectory file (trr,xtc, dcd, netcdf) + - Trajectory file(s) (the files displayed are filtered by the trajectory type chosen). + - A valid mdtraj selection for the system under consideration. For example: not water and segname CARA and not type H + +_____ + + +.. class:: infomark + +**Output** + + - Structure file (same as input format) + - Trajectory file (same as input format) + ]]></help> + <expand macro="citations" /> +</tool>