Mercurial > repos > chemteam > traj_selections_and_merge
view test-data/test.gro @ 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 |
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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 -0.582 -1.222 29TIP3 H1 110 -0.219 -0.552 -1.164 29TIP3 H2 111 -0.243 -0.611 -1.301 30TIP3 OH2 112 0.408 -0.441 -0.063 30TIP3 H1 113 0.358 -0.359 -0.070 30TIP3 H2 114 0.471 -0.430 -0.138 31TIP3 OH2 115 0.071 -0.404 -0.845 31TIP3 H1 116 0.003 -0.381 -0.778 31TIP3 H2 117 0.137 -0.447 -0.787 32TIP3 OH2 118 0.031 -0.596 0.135 32TIP3 H1 119 0.029 -0.515 0.190 32TIP3 H2 120 -0.038 -0.575 0.068 33TIP3 OH2 121 -0.788 -0.355 -0.611 33TIP3 H1 122 -0.813 -0.398 -0.696 33TIP3 H2 123 -0.734 -0.424 -0.567 34TIP3 OH2 124 -0.618 0.032 -0.359 34TIP3 H1 125 -0.645 0.020 -0.451 34TIP3 H2 126 -0.550 -0.036 -0.347 35TIP3 OH2 127 -0.789 -0.447 -0.247 35TIP3 H1 128 -0.735 -0.473 -0.324 35TIP3 H2 129 -0.733 -0.378 -0.204 36TIP3 OH2 130 -0.669 -0.082 0.226 36TIP3 H1 131 -0.720 -0.006 0.262 36TIP3 H2 132 -0.699 -0.080 0.134 37TIP3 OH2 133 -0.068 -0.494 -1.062 37TIP3 H1 134 -0.016 -0.456 -0.988 37TIP3 H2 135 -0.023 -0.453 -1.139 38TIP3 OH2 136 -0.978 -0.433 0.177 38TIP3 H1 137 -0.964 -0.346 0.220 38TIP3 H2 138 -1.072 -0.426 0.154 39TIP3 OH2 139 -0.308 0.169 -0.713 39TIP3 H1 140 -0.226 0.213 -0.683 39TIP3 H2 141 -0.326 0.213 -0.797 40TIP3 OH2 142 -0.853 0.121 0.265 40TIP3 H1 143 -0.842 0.176 0.185 40TIP3 H2 144 -0.938 0.150 0.301 41TIP3 OH2 145 0.323 -1.275 -1.005 41TIP3 H1 146 0.226 -1.270 -1.017 41TIP3 H2 147 0.355 -1.201 -1.061 42TIP3 OH2 148 -0.857 -0.454 -0.863 42TIP3 H1 149 -0.911 -0.394 -0.919 42TIP3 H2 150 -0.890 -0.540 -0.890 43TIP3 OH2 151 0.431 0.149 -1.191 43TIP3 H1 152 0.453 0.242 -1.212 43TIP3 H2 153 0.519 0.106 -1.196 44TIP3 OH2 154 -1.253 -0.228 0.031 44TIP3 H1 155 -1.315 -0.246 -0.042 44TIP3 H2 156 -1.262 -0.309 0.083 45TIP3 OH2 157 -1.265 0.094 -0.275 45TIP3 H1 158 -1.187 0.062 -0.322 45TIP3 H2 159 -1.224 0.126 -0.191 46TIP3 OH2 160 0.545 0.212 0.328 46TIP3 H1 161 0.523 0.167 0.246 46TIP3 H2 162 0.454 0.224 0.364 47TIP3 OH2 163 -0.331 0.449 -0.855 47TIP3 H1 164 -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 -0.541 65TIP3 H2 219 -1.239 -0.951 -0.670 66TIP3 OH2 220 -1.243 -0.876 -1.057 66TIP3 H1 221 -1.167 -0.827 -1.095 66TIP3 H2 222 -1.304 -0.871 -1.131 67TIP3 OH2 223 -0.173 -0.576 -0.053 67TIP3 H1 224 -0.139 -0.635 -0.124 67TIP3 H2 225 -0.242 -0.634 -0.015 68TIP3 OH2 226 -0.477 -0.925 -0.558 68TIP3 H1 227 -0.567 -0.949 -0.530 68TIP3 H2 228 -0.423 -0.980 -0.497 69TIP3 OH2 229 -1.043 -0.800 -0.708 69TIP3 H1 230 -1.108 -0.778 -0.777 69TIP3 H2 231 -1.006 -0.886 -0.738 70TIP3 OH2 232 -0.727 -0.794 -0.900 70TIP3 H1 233 -0.630 -0.794 -0.886 70TIP3 H2 234 -0.738 -0.740 -0.982 71TIP3 OH2 235 -0.130 -1.013 -0.228 71TIP3 H1 236 -0.180 -1.017 -0.144 71TIP3 H2 237 -0.192 -1.052 -0.292 72TIP3 OH2 238 -0.785 -0.661 -1.128 72TIP3 H1 239 -0.859 -0.681 -1.187 72TIP3 H2 240 -0.715 -0.634 -1.190 73TIP3 OH2 241 0.264 0.521 0.407 73TIP3 H1 242 0.291 0.564 0.324 73TIP3 H2 243 0.336 0.546 0.467 74TIP3 OH2 244 -0.975 -0.189 0.313 74TIP3 H1 245 -0.896 -0.175 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 0.173 110TIP3 H2 354 0.236 -0.987 0.093 111TIP3 OH2 355 0.089 -0.582 -0.428 111TIP3 H1 356 0.005 -0.629 -0.443 111TIP3 H2 357 0.137 -0.645 -0.370 112TIP3 OH2 358 -0.933 0.025 -1.172 112TIP3 H1 359 -0.849 0.032 -1.120 112TIP3 H2 360 -0.907 -0.052 -1.226 113TIP3 OH2 361 -1.095 -0.714 -1.229 113TIP3 H1 362 -1.118 -0.619 -1.221 113TIP3 H2 363 -1.096 -0.726 -1.326 114TIP3 OH2 364 0.234 0.370 -0.243 114TIP3 H1 365 0.217 0.437 -0.313 114TIP3 H2 366 0.332 0.370 -0.242 115TIP3 OH2 367 -1.015 -1.251 -0.408 115TIP3 H1 368 -1.022 -1.245 -0.505 115TIP3 H2 369 -1.053 -1.341 -0.396 116TIP3 OH2 370 -1.082 0.228 -0.753 116TIP3 H1 371 -1.162 0.239 -0.697 116TIP3 H2 372 -1.115 0.252 -0.842 117TIP3 OH2 373 -1.166 0.448 0.403 117TIP3 H1 374 -1.107 0.439 0.481 117TIP3 H2 375 -1.161 0.356 0.371 118TIP3 OH2 376 -0.335 0.235 -1.273 118TIP3 H1 377 -0.401 0.165 -1.291 118TIP3 H2 378 -0.279 0.226 -1.351 119TIP3 OH2 379 -0.028 0.080 0.391 119TIP3 H1 380 -0.098 0.030 0.438 119TIP3 H2 381 -0.002 0.142 0.461 120TIP3 OH2 382 0.111 0.223 -1.233 120TIP3 H1 383 0.141 0.133 -1.246 120TIP3 H2 384 0.168 0.273 -1.295 121TIP3 OH2 385 -1.196 -0.215 0.482 121TIP3 H1 386 -1.172 -0.309 0.476 121TIP3 H2 387 -1.284 -0.218 0.440 122TIP3 OH2 388 -0.832 -0.214 -1.257 122TIP3 H1 389 -0.766 -0.263 -1.204 122TIP3 H2 390 -0.815 -0.254 -1.346 123TIP3 OH2 391 -0.563 -0.223 0.436 123TIP3 H1 392 -0.581 -0.168 0.357 123TIP3 H2 393 -0.538 -0.309 0.397 124TIP3 OH2 394 -0.190 -0.086 -1.266 124TIP3 H1 395 -0.220 -0.097 -1.174 124TIP3 H2 396 -0.270 -0.054 -1.309 125TIP3 OH2 397 -1.130 -0.486 0.442 125TIP3 H1 398 -1.038 -0.508 0.425 125TIP3 H2 399 -1.134 -0.485 0.540 126TIP3 OH2 400 -0.674 -0.376 -1.091 126TIP3 H1 401 -0.725 -0.431 -1.030 126TIP3 H2 402 -0.629 -0.443 -1.147 127TIP3 OH2 403 -0.748 -0.590 0.170 127TIP3 H1 404 -0.823 -0.526 0.169 127TIP3 H2 405 -0.685 -0.545 0.108 128TIP3 OH2 406 -0.562 -0.564 -1.257 128TIP3 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 137TIP3 H1 434 -0.503 -0.893 0.490 137TIP3 H2 435 -0.538 -0.867 0.347 138TIP3 OH2 436 -0.186 -0.928 0.361 138TIP3 H1 437 -0.281 -0.932 0.386 138TIP3 H2 438 -0.145 -0.994 0.421 139TIP3 OH2 439 -0.035 -1.084 0.535 139TIP3 H1 440 -0.070 -1.172 0.552 139TIP3 H2 441 -0.059 -1.035 0.617 140TIP3 OH2 442 -1.054 -0.954 0.462 140TIP3 H1 443 -1.053 -1.031 0.401 140TIP3 H2 444 -1.042 -1.000 0.548 141TIP3 OH2 445 -0.504 -1.161 0.491 141TIP3 H1 446 -0.479 -1.149 0.399 141TIP3 H2 447 -0.568 -1.088 0.506 142TIP3 OH2 448 -0.586 0.554 -1.080 142TIP3 H1 449 -0.491 0.537 -1.099 142TIP3 H2 450 -0.608 0.614 -1.152 143TIP3 OH2 451 -1.211 -0.010 -1.149 143TIP3 H1 452 -1.117 0.017 -1.155 143TIP3 H2 453 -1.224 -0.045 -1.238 144TIP3 OH2 454 -1.244 0.306 -0.531 144TIP3 H1 455 -1.336 0.287 -0.506 144TIP3 H2 456 -1.204 0.320 -0.443 145TIP3 OH2 457 0.504 0.403 -0.214 145TIP3 H1 458 0.517 0.469 -0.144 145TIP3 H2 459 0.592 0.404 -0.257 146TIP3 OH2 460 0.291 -0.085 0.558 146TIP3 H1 461 0.202 -0.066 0.594 146TIP3 H2 462 0.341 -0.010 0.596 147TIP3 OH2 463 0.428 -0.242 -0.904 147TIP3 H1 464 0.501 -0.178 -0.899 147TIP3 H2 465 0.447 -0.300 -0.827 148TIP3 OH2 466 0.484 -0.445 -0.719 148TIP3 H1 467 0.397 -0.479 -0.688 148TIP3 H2 468 0.533 -0.431 -0.635 149TIP3 OH2 469 0.483 -0.150 -0.200 149TIP3 H1 470 0.521 -0.226 -0.250 149TIP3 H2 471 0.514 -0.073 -0.252 150TIP3 OH2 472 0.475 -0.440 -1.084 150TIP3 H1 473 0.407 -0.420 -1.149 150TIP3 H2 474 0.458 -0.369 -1.018 151TIP3 OH2 475 0.340 -0.726 -1.243 151TIP3 H1 476 0.321 -0.669 -1.319 151TIP3 H2 477 0.287 -0.806 -1.265 152TIP3 OH2 478 0.230 -0.553 -0.666 152TIP3 H1 479 0.218 -0.644 -0.696 152TIP3 H2 480 0.184 -0.554 -0.579 153TIP3 OH2 481 -1.283 -0.390 -0.272 153TIP3 H1 482 -1.257 -0.380 -0.365 153TIP3 H2 483 -1.196 -0.403 -0.228 154TIP3 OH2 484 0.333 -0.370 0.313 154TIP3 H1 485 0.393 -0.443 0.287 154TIP3 H2 486 0.387 -0.290 0.292 155TIP3 OH2 487 0.463 -0.606 0.279 155TIP3 H1 488 0.374 -0.642 0.299 155TIP3 H2 489 0.519 -0.680 0.311 156TIP3 OH2 490 0.176 -0.943 -1.290 156TIP3 H1 491 0.233 -1.012 -1.251 156TIP3 H2 492 0.092 -0.956 -1.241 157TIP3 OH2 493 0.213 -0.796 -0.841 157TIP3 H1 494 0.248 -0.888 -0.831 157TIP3 H2 495 0.288 -0.756 -0.890 158TIP3 OH2 496 0.251 -0.759 -0.282 158TIP3 H1 497 0.348 -0.751 -0.297 158TIP3 H2 498 0.248 -0.745 -0.186 159TIP3 OH2 499 0.287 -0.683 -0.012 159TIP3 H1 500 0.203 -0.656 0.030 159TIP3 H2 501 0.331 -0.595 -0.026 160TIP3 OH2 502 -1.271 -0.870 0.322 160TIP3 H1 503 -1.195 -0.890 0.381 160TIP3 H2 504 -1.344 -0.893 0.382 161TIP3 OH2 505 0.576 -1.222 0.494 161TIP3 H1 506 0.534 -1.308 0.472 161TIP3 H2 507 0.525 -1.162 0.435 162TIP3 OH2 508 0.294 -1.060 -0.804 162TIP3 H1 509 0.300 -1.103 -0.717 162TIP3 H2 510 0.266 -1.133 -0.860 163TIP3 OH2 511 -1.163 -1.017 -0.397 163TIP3 H1 512 -1.118 -1.102 -0.383 163TIP3 H2 513 -1.102 -0.956 -0.354 164TIP3 OH2 514 -1.330 -0.655 -0.324 164TIP3 H1 515 -1.242 -0.678 -0.359 164TIP3 H2 516 -1.314 -0.564 -0.291 165TIP3 OH2 517 0.434 -1.071 0.319 165TIP3 H1 518 0.350 -1.023 0.306 165TIP3 H2 519 0.425 -1.136 0.247 166TIP3 OH2 520 0.410 -1.065 -1.151 166TIP3 H1 521 0.436 -1.086 -1.243 166TIP3 H2 522 0.490 -1.019 -1.119 167TIP3 OH2 523 -1.336 -1.101 -0.930 167TIP3 H1 524 -1.335 -1.084 -0.835 167TIP3 H2 525 -1.283 -1.026 -0.966 168TIP3 OH2 526 0.162 0.413 -0.644 168TIP3 H1 527 0.235 0.415 -0.709 168TIP3 H2 528 0.198 0.466 -0.571 169TIP3 OH2 529 -1.126 0.178 0.368 169TIP3 H1 530 -1.186 0.115 0.326 169TIP3 H2 531 -1.150 0.166 0.462 170TIP3 OH2 532 -0.778 0.230 0.012 170TIP3 H1 533 -0.802 0.324 -0.005 170TIP3 H2 534 -0.680 0.237 0.004 171TIP3 OH2 535 -0.419 0.380 0.299 171TIP3 H1 536 -0.399 0.318 0.373 171TIP3 H2 537 -0.330 0.416 0.282 172TIP3 OH2 538 -0.173 0.491 0.238 172TIP3 H1 539 -0.120 0.422 0.196 172TIP3 H2 540 -0.116 0.517 0.314 173TIP3 OH2 541 0.371 -1.247 0.119 173TIP3 H1 542 0.309 -1.196 0.063 173TIP3 H2 543 0.317 -1.325 0.141 174TIP3 OH2 544 -1.107 0.526 0.048 174TIP3 H1 545 -1.202 0.546 0.037 174TIP3 H2 546 -1.087 0.580 0.127 175TIP3 OH2 547 -0.838 0.495 -0.041 175TIP3 H1 548 -0.932 0.509 -0.016 175TIP3 H2 549 -0.833 0.543 -0.126 176TIP3 OH2 550 -0.349 0.457 -0.176 176TIP3 H1 551 -0.400 0.518 -0.229 176TIP3 H2 552 -0.322 0.515 -0.101 177TIP3 OH2 553 0.166 0.484 -0.007 177TIP3 H1 554 0.122 0.558 -0.050 177TIP3 H2 555 0.180 0.424 -0.083 178TIP3 OH2 556 -1.112 0.371 -0.287 178TIP3 H1 557 -1.122 0.322 -0.202 178TIP3 H2 558 -1.027 0.336 -0.319 179TIP3 OH2 559 -0.886 0.282 -0.419 179TIP3 H1 560 -0.904 0.186 -0.403 179TIP3 H2 561 -0.800 0.292 -0.373 180TIP3 OH2 562 -0.641 0.296 -0.298 180TIP3 H1 563 -0.624 0.201 -0.321 180TIP3 H2 564 -0.607 0.296 -0.207 181TIP3 OH2 565 -0.317 -1.116 -0.428 181TIP3 H1 566 -0.388 -1.183 -0.418 181TIP3 H2 567 -0.241 -1.170 -0.460 182TIP3 OH2 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 -1.094 -1.141 191TIP3 OH2 595 -0.501 -1.049 -0.966 191TIP3 H1 596 -0.472 -1.112 -0.897 191TIP3 H2 597 -0.491 -0.964 -0.917 192TIP3 OH2 598 -0.329 0.468 -1.129 192TIP3 H1 599 -0.231 0.475 -1.138 192TIP3 H2 600 -0.342 0.392 -1.190 193TIP3 OH2 601 0.364 0.411 -0.839 193TIP3 H1 602 0.349 0.318 -0.870 193TIP3 H2 603 0.348 0.460 -0.922 194TIP3 OH2 604 -1.047 -1.173 0.300 194TIP3 H1 605 -1.115 -1.239 0.284 194TIP3 H2 606 -0.983 -1.223 0.357 195TIP3 OH2 607 -0.867 -1.313 0.461 195TIP3 H1 608 -0.772 -1.311 0.482 195TIP3 H2 609 -0.884 -1.409 0.472 196TIP3 OH2 610 -0.988 0.297 -1.221 196TIP3 H1 611 -1.042 0.310 -1.141 196TIP3 H2 612 -0.958 0.205 -1.210 197TIP3 OH2 613 0.278 0.248 0.376 197TIP3 H1 614 0.203 0.218 0.323 197TIP3 H2 615 0.260 0.344 0.385 198TIP3 OH2 616 0.827 -0.485 -0.156 198TIP3 H1 617 0.835 -0.549 -0.083 198TIP3 H2 618 0.921 -0.469 -0.178 199TIP3 OH2 619 0.947 -0.028 -0.340 199TIP3 H1 620 0.910 -0.114 -0.365 199TIP3 H2 621 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