Mercurial > repos > chemteam > traj_selections_and_merge
diff 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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--- /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 -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 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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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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 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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