diff --git a/data/ethane_waterbox/input/ethane_waterbox.pdb b/data/ethane_waterbox/input/ethane_waterbox.pdb new file mode 100644 index 0000000..60b2ea5 --- /dev/null +++ b/data/ethane_waterbox/input/ethane_waterbox.pdb @@ -0,0 +1,761 @@ +REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.7 ON NOV, 26. 2024. JOB +REMARK SETUP PERIODIC BOUNDARY CONDITION +REMARK DATE: 11/26/24 8:57:38 CREATED BY USER: apache +CRYST1 20.100 20.100 20.100 90.00 90.00 90.00 P 1 1 +ATOM 1 C1 UNK 0 -0.770 -0.002 -0.002 1.00 0.00 HETA +ATOM 2 C2 UNK 0 0.770 0.002 -0.002 1.00 0.00 HETA +ATOM 3 H1 UNK 0 -1.149 0.792 0.670 1.00 0.00 HETA +ATOM 4 H2 UNK 0 -1.153 -0.986 0.341 1.00 0.00 HETA +ATOM 5 H3 UNK 0 -1.156 0.186 -1.028 1.00 0.00 HETA +ATOM 6 H4 UNK 0 1.156 -0.274 1.002 1.00 0.00 HETA +ATOM 7 H5 UNK 0 1.155 1.012 -0.266 1.00 0.00 HETA +ATOM 8 H6 UNK 0 1.158 -0.727 -0.747 1.00 0.00 HETA +ATOM 9 OH2 TIP3 1 1.993 0.076 -3.295 1.00 0.00 SOLV +ATOM 10 H1 TIP3 1 1.941 1.046 -3.436 1.00 0.00 SOLV +ATOM 11 H2 TIP3 1 1.300 -0.228 -3.908 1.00 0.00 SOLV +ATOM 12 OH2 TIP3 2 -7.402 -1.143 1.859 1.00 0.00 SOLV +ATOM 13 H1 TIP3 2 -7.031 -1.841 2.436 1.00 0.00 SOLV +ATOM 14 H2 TIP3 2 -6.590 -0.787 1.462 1.00 0.00 SOLV +ATOM 15 OH2 TIP3 3 4.740 2.333 -1.221 1.00 0.00 SOLV +ATOM 16 H1 TIP3 3 4.508 1.523 -0.724 1.00 0.00 SOLV +ATOM 17 H2 TIP3 3 4.899 2.963 -0.493 1.00 0.00 SOLV +ATOM 18 OH2 TIP3 4 -5.878 3.151 -0.039 1.00 0.00 SOLV +ATOM 19 H1 TIP3 4 -6.104 2.242 -0.339 1.00 0.00 SOLV +ATOM 20 H2 TIP3 4 -4.905 3.075 0.026 1.00 0.00 SOLV +ATOM 21 OH2 TIP3 5 -8.902 -2.974 -4.300 1.00 0.00 SOLV +ATOM 22 H1 TIP3 5 -9.105 -2.171 -3.797 1.00 0.00 SOLV +ATOM 23 H2 TIP3 5 -9.435 -3.642 -3.830 1.00 0.00 SOLV +ATOM 24 OH2 TIP3 6 -8.732 -0.952 -1.917 1.00 0.00 SOLV +ATOM 25 H1 TIP3 6 -8.268 -1.778 -1.650 1.00 0.00 SOLV +ATOM 26 H2 TIP3 6 -8.008 -0.313 -1.867 1.00 0.00 SOLV +ATOM 27 OH2 TIP3 7 1.893 7.083 -0.841 1.00 0.00 SOLV +ATOM 28 H1 TIP3 7 2.042 6.214 -1.235 1.00 0.00 SOLV +ATOM 29 H2 TIP3 7 1.292 6.880 -0.114 1.00 0.00 SOLV +ATOM 30 OH2 TIP3 8 8.115 -6.842 1.499 1.00 0.00 SOLV +ATOM 31 H1 TIP3 8 8.227 -6.204 2.238 1.00 0.00 SOLV +ATOM 32 H2 TIP3 8 8.411 -6.306 0.747 1.00 0.00 SOLV +ATOM 33 OH2 TIP3 9 2.215 -3.874 0.778 1.00 0.00 SOLV +ATOM 34 H1 TIP3 9 2.570 -4.773 0.928 1.00 0.00 SOLV +ATOM 35 H2 TIP3 9 2.087 -3.888 -0.190 1.00 0.00 SOLV +ATOM 36 OH2 TIP3 10 -3.998 -5.695 -1.826 1.00 0.00 SOLV +ATOM 37 H1 TIP3 10 -3.925 -4.815 -2.248 1.00 0.00 SOLV +ATOM 38 H2 TIP3 10 -4.441 -6.181 -2.551 1.00 0.00 SOLV +ATOM 39 OH2 TIP3 11 3.369 -5.564 -3.493 1.00 0.00 SOLV +ATOM 40 H1 TIP3 11 3.915 -5.763 -2.692 1.00 0.00 SOLV +ATOM 41 H2 TIP3 11 4.032 -5.087 -4.029 1.00 0.00 SOLV +ATOM 42 OH2 TIP3 12 -7.459 -3.278 -1.215 1.00 0.00 SOLV +ATOM 43 H1 TIP3 12 -6.823 -3.858 -0.748 1.00 0.00 SOLV +ATOM 44 H2 TIP3 12 -7.491 -3.737 -2.076 1.00 0.00 SOLV +ATOM 45 OH2 TIP3 13 -3.053 -1.936 -1.307 1.00 0.00 SOLV +ATOM 46 H1 TIP3 13 -2.211 -2.402 -1.088 1.00 0.00 SOLV +ATOM 47 H2 TIP3 13 -3.383 -2.534 -2.013 1.00 0.00 SOLV +ATOM 48 OH2 TIP3 14 8.165 -5.109 3.610 1.00 0.00 SOLV +ATOM 49 H1 TIP3 14 7.550 -4.403 3.334 1.00 0.00 SOLV +ATOM 50 H2 TIP3 14 7.642 -5.473 4.344 1.00 0.00 SOLV +ATOM 51 OH2 TIP3 15 -5.383 -6.889 2.162 1.00 0.00 SOLV +ATOM 52 H1 TIP3 15 -5.679 -6.401 1.366 1.00 0.00 SOLV +ATOM 53 H2 TIP3 15 -6.132 -6.699 2.768 1.00 0.00 SOLV +ATOM 54 OH2 TIP3 16 1.845 2.609 -4.226 1.00 0.00 SOLV +ATOM 55 H1 TIP3 16 1.652 2.661 -5.187 1.00 0.00 SOLV +ATOM 56 H2 TIP3 16 1.278 3.337 -3.892 1.00 0.00 SOLV +ATOM 57 OH2 TIP3 17 -2.983 1.033 2.363 1.00 0.00 SOLV +ATOM 58 H1 TIP3 17 -3.714 1.651 2.591 1.00 0.00 SOLV +ATOM 59 H2 TIP3 17 -2.223 1.588 2.584 1.00 0.00 SOLV +ATOM 60 OH2 TIP3 18 4.883 -5.869 -1.340 1.00 0.00 SOLV +ATOM 61 H1 TIP3 18 4.964 -6.704 -0.843 1.00 0.00 SOLV +ATOM 62 H2 TIP3 18 5.177 -5.229 -0.657 1.00 0.00 SOLV +ATOM 63 OH2 TIP3 19 -5.796 -4.998 0.149 1.00 0.00 SOLV +ATOM 64 H1 TIP3 19 -5.226 -4.418 0.701 1.00 0.00 SOLV +ATOM 65 H2 TIP3 19 -5.142 -5.350 -0.497 1.00 0.00 SOLV +ATOM 66 OH2 TIP3 20 -4.610 3.107 3.083 1.00 0.00 SOLV +ATOM 67 H1 TIP3 20 -4.630 4.077 2.964 1.00 0.00 SOLV +ATOM 68 H2 TIP3 20 -5.542 2.971 3.347 1.00 0.00 SOLV +ATOM 69 OH2 TIP3 21 -8.822 2.589 -5.917 1.00 0.00 SOLV +ATOM 70 H1 TIP3 21 -9.054 2.961 -6.789 1.00 0.00 SOLV +ATOM 71 H2 TIP3 21 -8.611 3.388 -5.394 1.00 0.00 SOLV +ATOM 72 OH2 TIP3 22 4.984 4.195 0.854 1.00 0.00 SOLV +ATOM 73 H1 TIP3 22 4.000 4.224 0.914 1.00 0.00 SOLV +ATOM 74 H2 TIP3 22 5.188 5.125 0.631 1.00 0.00 SOLV +ATOM 75 OH2 TIP3 23 5.509 -7.684 2.429 1.00 0.00 SOLV +ATOM 76 H1 TIP3 23 4.714 -7.403 1.941 1.00 0.00 SOLV +ATOM 77 H2 TIP3 23 6.215 -7.424 1.809 1.00 0.00 SOLV +ATOM 78 OH2 TIP3 24 -1.913 -8.659 -0.733 1.00 0.00 SOLV +ATOM 79 H1 TIP3 24 -1.765 -9.618 -0.635 1.00 0.00 SOLV +ATOM 80 H2 TIP3 24 -2.670 -8.545 -0.128 1.00 0.00 SOLV +ATOM 81 OH2 TIP3 25 3.102 5.746 -3.269 1.00 0.00 SOLV +ATOM 82 H1 TIP3 25 3.560 4.883 -3.398 1.00 0.00 SOLV +ATOM 83 H2 TIP3 25 3.884 6.339 -3.270 1.00 0.00 SOLV +ATOM 84 OH2 TIP3 26 4.369 3.393 -3.698 1.00 0.00 SOLV +ATOM 85 H1 TIP3 26 3.488 2.991 -3.848 1.00 0.00 SOLV +ATOM 86 H2 TIP3 26 4.628 2.934 -2.870 1.00 0.00 SOLV +ATOM 87 OH2 TIP3 27 6.092 2.286 4.518 1.00 0.00 SOLV +ATOM 88 H1 TIP3 27 6.030 1.727 3.711 1.00 0.00 SOLV +ATOM 89 H2 TIP3 27 6.211 3.168 4.100 1.00 0.00 SOLV +ATOM 90 OH2 TIP3 28 0.526 -0.746 -5.507 1.00 0.00 SOLV +ATOM 91 H1 TIP3 28 -0.134 -0.077 -5.798 1.00 0.00 SOLV +ATOM 92 H2 TIP3 28 1.086 -0.831 -6.295 1.00 0.00 SOLV +ATOM 93 OH2 TIP3 29 0.825 -2.616 -8.834 1.00 0.00 SOLV +ATOM 94 H1 TIP3 29 1.521 -2.286 -8.241 1.00 0.00 SOLV +ATOM 95 H2 TIP3 29 1.332 -2.831 -9.637 1.00 0.00 SOLV +ATOM 96 OH2 TIP3 30 7.566 -1.186 2.192 1.00 0.00 SOLV +ATOM 97 H1 TIP3 30 6.963 -0.415 2.092 1.00 0.00 SOLV +ATOM 98 H2 TIP3 30 8.049 -1.173 1.352 1.00 0.00 SOLV +ATOM 99 OH2 TIP3 31 4.072 -0.428 -4.958 1.00 0.00 SOLV +ATOM 100 H1 TIP3 31 3.407 -0.209 -4.265 1.00 0.00 SOLV +ATOM 101 H2 TIP3 31 4.741 -0.890 -4.414 1.00 0.00 SOLV +ATOM 102 OH2 TIP3 32 3.807 -2.613 4.416 1.00 0.00 SOLV +ATOM 103 H1 TIP3 32 3.810 -1.809 4.982 1.00 0.00 SOLV +ATOM 104 H2 TIP3 32 3.061 -2.385 3.811 1.00 0.00 SOLV +ATOM 105 OH2 TIP3 33 -4.307 -0.020 -2.927 1.00 0.00 SOLV +ATOM 106 H1 TIP3 33 -4.616 -0.477 -3.741 1.00 0.00 SOLV +ATOM 107 H2 TIP3 33 -3.803 -0.727 -2.475 1.00 0.00 SOLV +ATOM 108 OH2 TIP3 34 -3.128 3.337 -0.558 1.00 0.00 SOLV +ATOM 109 H1 TIP3 34 -3.299 3.625 -1.481 1.00 0.00 SOLV +ATOM 110 H2 TIP3 34 -2.438 2.673 -0.687 1.00 0.00 SOLV +ATOM 111 OH2 TIP3 35 -4.465 -0.785 0.795 1.00 0.00 SOLV +ATOM 112 H1 TIP3 35 -3.846 -1.139 0.113 1.00 0.00 SOLV +ATOM 113 H2 TIP3 35 -3.880 -0.190 1.313 1.00 0.00 SOLV +ATOM 114 OH2 TIP3 36 2.319 4.367 1.260 1.00 0.00 SOLV +ATOM 115 H1 TIP3 36 2.179 5.034 1.956 1.00 0.00 SOLV +ATOM 116 H2 TIP3 36 1.980 3.542 1.673 1.00 0.00 SOLV +ATOM 117 OH2 TIP3 37 -2.853 3.420 5.176 1.00 0.00 SOLV +ATOM 118 H1 TIP3 37 -3.536 3.933 5.659 1.00 0.00 SOLV +ATOM 119 H2 TIP3 37 -3.392 3.123 4.414 1.00 0.00 SOLV +ATOM 120 OH2 TIP3 38 2.749 -1.635 -7.024 1.00 0.00 SOLV +ATOM 121 H1 TIP3 38 3.181 -1.220 -6.243 1.00 0.00 SOLV +ATOM 122 H2 TIP3 38 3.362 -1.260 -7.711 1.00 0.00 SOLV +ATOM 123 OH2 TIP3 39 -5.611 -0.357 4.582 1.00 0.00 SOLV +ATOM 124 H1 TIP3 39 -5.808 0.443 5.110 1.00 0.00 SOLV +ATOM 125 H2 TIP3 39 -6.484 -0.789 4.602 1.00 0.00 SOLV +ATOM 126 OH2 TIP3 40 0.428 4.861 -3.660 1.00 0.00 SOLV +ATOM 127 H1 TIP3 40 1.208 5.417 -3.495 1.00 0.00 SOLV +ATOM 128 H2 TIP3 40 0.135 5.156 -4.547 1.00 0.00 SOLV +ATOM 129 OH2 TIP3 41 -4.912 4.992 6.011 1.00 0.00 SOLV +ATOM 130 H1 TIP3 41 -4.971 5.339 5.095 1.00 0.00 SOLV +ATOM 131 H2 TIP3 41 -5.865 4.912 6.245 1.00 0.00 SOLV +ATOM 132 OH2 TIP3 42 6.570 -9.074 -7.241 1.00 0.00 SOLV +ATOM 133 H1 TIP3 42 5.780 -8.613 -6.915 1.00 0.00 SOLV +ATOM 134 H2 TIP3 42 7.033 -8.403 -7.782 1.00 0.00 SOLV +ATOM 135 OH2 TIP3 43 -5.417 -0.987 -5.283 1.00 0.00 SOLV +ATOM 136 H1 TIP3 43 -5.922 -0.292 -5.761 1.00 0.00 SOLV +ATOM 137 H2 TIP3 43 -6.029 -1.732 -5.325 1.00 0.00 SOLV +ATOM 138 OH2 TIP3 44 8.322 4.336 -9.093 1.00 0.00 SOLV +ATOM 139 H1 TIP3 44 8.426 5.286 -8.884 1.00 0.00 SOLV +ATOM 140 H2 TIP3 44 9.181 3.995 -8.791 1.00 0.00 SOLV +ATOM 141 OH2 TIP3 45 -8.270 1.152 3.113 1.00 0.00 SOLV +ATOM 142 H1 TIP3 45 -9.243 1.223 3.214 1.00 0.00 SOLV +ATOM 143 H2 TIP3 45 -8.132 0.235 2.831 1.00 0.00 SOLV +ATOM 144 OH2 TIP3 46 -8.441 4.175 0.448 1.00 0.00 SOLV +ATOM 145 H1 TIP3 46 -7.603 3.680 0.328 1.00 0.00 SOLV +ATOM 146 H2 TIP3 46 -8.302 4.562 1.339 1.00 0.00 SOLV +ATOM 147 OH2 TIP3 47 8.954 5.229 6.313 1.00 0.00 SOLV +ATOM 148 H1 TIP3 47 8.857 4.262 6.354 1.00 0.00 SOLV +ATOM 149 H2 TIP3 47 8.073 5.523 6.625 1.00 0.00 SOLV +ATOM 150 OH2 TIP3 48 -0.442 4.613 4.808 1.00 0.00 SOLV +ATOM 151 H1 TIP3 48 -0.482 5.474 5.275 1.00 0.00 SOLV +ATOM 152 H2 TIP3 48 -1.330 4.239 5.012 1.00 0.00 SOLV +ATOM 153 OH2 TIP3 49 0.297 8.362 -5.164 1.00 0.00 SOLV +ATOM 154 H1 TIP3 49 0.113 8.549 -6.105 1.00 0.00 SOLV +ATOM 155 H2 TIP3 49 -0.381 8.870 -4.702 1.00 0.00 SOLV +ATOM 156 OH2 TIP3 50 -6.261 6.522 -3.321 1.00 0.00 SOLV +ATOM 157 H1 TIP3 50 -6.201 6.221 -2.392 1.00 0.00 SOLV +ATOM 158 H2 TIP3 50 -6.839 5.837 -3.724 1.00 0.00 SOLV +ATOM 159 OH2 TIP3 51 3.009 7.652 -8.169 1.00 0.00 SOLV +ATOM 160 H1 TIP3 51 3.626 6.981 -8.541 1.00 0.00 SOLV +ATOM 161 H2 TIP3 51 2.740 7.170 -7.354 1.00 0.00 SOLV +ATOM 162 OH2 TIP3 52 2.453 6.813 -5.686 1.00 0.00 SOLV +ATOM 163 H1 TIP3 52 1.655 7.313 -5.411 1.00 0.00 SOLV +ATOM 164 H2 TIP3 52 2.668 6.330 -4.861 1.00 0.00 SOLV +ATOM 165 OH2 TIP3 53 5.579 -3.572 6.411 1.00 0.00 SOLV +ATOM 166 H1 TIP3 53 4.972 -3.268 5.711 1.00 0.00 SOLV +ATOM 167 H2 TIP3 53 5.766 -4.496 6.118 1.00 0.00 SOLV +ATOM 168 OH2 TIP3 54 -7.151 3.334 4.127 1.00 0.00 SOLV +ATOM 169 H1 TIP3 54 -6.903 2.898 4.970 1.00 0.00 SOLV +ATOM 170 H2 TIP3 54 -7.616 2.571 3.695 1.00 0.00 SOLV +ATOM 171 OH2 TIP3 55 -4.283 -9.112 0.826 1.00 0.00 SOLV +ATOM 172 H1 TIP3 55 -4.964 -9.061 0.133 1.00 0.00 SOLV +ATOM 173 H2 TIP3 55 -4.572 -8.358 1.383 1.00 0.00 SOLV +ATOM 174 OH2 TIP3 56 -0.129 -8.261 4.470 1.00 0.00 SOLV +ATOM 175 H1 TIP3 56 0.221 -9.167 4.350 1.00 0.00 SOLV +ATOM 176 H2 TIP3 56 -1.084 -8.428 4.403 1.00 0.00 SOLV +ATOM 177 OH2 TIP3 57 3.315 -5.313 4.780 1.00 0.00 SOLV +ATOM 178 H1 TIP3 57 2.755 -5.292 5.586 1.00 0.00 SOLV +ATOM 179 H2 TIP3 57 3.414 -4.358 4.581 1.00 0.00 SOLV +ATOM 180 OH2 TIP3 58 4.459 -0.545 -8.708 1.00 0.00 SOLV +ATOM 181 H1 TIP3 58 4.293 -0.455 -9.667 1.00 0.00 SOLV +ATOM 182 H2 TIP3 58 5.187 0.076 -8.576 1.00 0.00 SOLV +ATOM 183 OH2 TIP3 59 0.055 -6.805 -8.718 1.00 0.00 SOLV +ATOM 184 H1 TIP3 59 -0.505 -6.865 -7.917 1.00 0.00 SOLV +ATOM 185 H2 TIP3 59 -0.591 -7.033 -9.396 1.00 0.00 SOLV +ATOM 186 OH2 TIP3 60 -4.473 -3.337 1.863 1.00 0.00 SOLV +ATOM 187 H1 TIP3 60 -5.176 -3.345 2.549 1.00 0.00 SOLV +ATOM 188 H2 TIP3 60 -4.499 -2.406 1.568 1.00 0.00 SOLV +ATOM 189 OH2 TIP3 61 -4.105 -3.424 -3.292 1.00 0.00 SOLV +ATOM 190 H1 TIP3 61 -5.063 -3.622 -3.374 1.00 0.00 SOLV +ATOM 191 H2 TIP3 61 -3.839 -3.635 -4.216 1.00 0.00 SOLV +ATOM 192 OH2 TIP3 62 1.123 -3.241 -4.562 1.00 0.00 SOLV +ATOM 193 H1 TIP3 62 0.872 -2.330 -4.832 1.00 0.00 SOLV +ATOM 194 H2 TIP3 62 1.766 -3.481 -5.247 1.00 0.00 SOLV +ATOM 195 OH2 TIP3 63 0.176 -2.770 7.401 1.00 0.00 SOLV +ATOM 196 H1 TIP3 63 -0.206 -3.673 7.356 1.00 0.00 SOLV +ATOM 197 H2 TIP3 63 1.045 -2.960 7.815 1.00 0.00 SOLV +ATOM 198 OH2 TIP3 64 1.930 -3.789 -1.929 1.00 0.00 SOLV +ATOM 199 H1 TIP3 64 1.488 -3.352 -2.685 1.00 0.00 SOLV +ATOM 200 H2 TIP3 64 2.327 -4.543 -2.412 1.00 0.00 SOLV +ATOM 201 OH2 TIP3 65 -6.736 -3.394 3.402 1.00 0.00 SOLV +ATOM 202 H1 TIP3 65 -7.248 -2.902 4.080 1.00 0.00 SOLV +ATOM 203 H2 TIP3 65 -7.005 -4.317 3.583 1.00 0.00 SOLV +ATOM 204 OH2 TIP3 66 -3.202 -5.838 -9.424 1.00 0.00 SOLV +ATOM 205 H1 TIP3 66 -3.555 -6.245 -8.600 1.00 0.00 SOLV +ATOM 206 H2 TIP3 66 -3.553 -4.936 -9.325 1.00 0.00 SOLV +ATOM 207 OH2 TIP3 67 -9.393 -5.131 -2.560 1.00 0.00 SOLV +ATOM 208 H1 TIP3 67 -9.073 -5.492 -1.698 1.00 0.00 SOLV +ATOM 209 H2 TIP3 67 -9.024 -5.776 -3.197 1.00 0.00 SOLV +ATOM 210 OH2 TIP3 68 -9.097 -5.767 -7.220 1.00 0.00 SOLV +ATOM 211 H1 TIP3 68 -8.484 -5.197 -7.733 1.00 0.00 SOLV +ATOM 212 H2 TIP3 68 -9.822 -5.133 -7.063 1.00 0.00 SOLV +ATOM 213 OH2 TIP3 69 1.629 -2.195 2.839 1.00 0.00 SOLV +ATOM 214 H1 TIP3 69 1.827 -2.698 2.017 1.00 0.00 SOLV +ATOM 215 H2 TIP3 69 0.947 -2.769 3.242 1.00 0.00 SOLV +ATOM 216 OH2 TIP3 70 -1.253 -5.982 -2.541 1.00 0.00 SOLV +ATOM 217 H1 TIP3 70 -2.133 -5.867 -2.130 1.00 0.00 SOLV +ATOM 218 H2 TIP3 70 -0.683 -5.986 -1.749 1.00 0.00 SOLV +ATOM 219 OH2 TIP3 71 -6.606 -4.374 -3.698 1.00 0.00 SOLV +ATOM 220 H1 TIP3 71 -7.390 -3.998 -4.153 1.00 0.00 SOLV +ATOM 221 H2 TIP3 71 -6.411 -5.165 -4.223 1.00 0.00 SOLV +ATOM 222 OH2 TIP3 72 -3.762 -4.224 -5.862 1.00 0.00 SOLV +ATOM 223 H1 TIP3 72 -2.798 -4.341 -5.913 1.00 0.00 SOLV +ATOM 224 H2 TIP3 72 -4.002 -4.046 -6.798 1.00 0.00 SOLV +ATOM 225 OH2 TIP3 73 2.810 -6.586 1.087 1.00 0.00 SOLV +ATOM 226 H1 TIP3 73 2.228 -6.514 1.872 1.00 0.00 SOLV +ATOM 227 H2 TIP3 73 2.160 -6.872 0.422 1.00 0.00 SOLV +ATOM 228 OH2 TIP3 74 -4.289 -3.468 -8.478 1.00 0.00 SOLV +ATOM 229 H1 TIP3 74 -4.822 -3.140 -9.205 1.00 0.00 SOLV +ATOM 230 H2 TIP3 74 -3.461 -2.934 -8.558 1.00 0.00 SOLV +ATOM 231 OH2 TIP3 75 5.945 8.724 7.307 1.00 0.00 SOLV +ATOM 232 H1 TIP3 75 6.144 9.008 6.390 1.00 0.00 SOLV +ATOM 233 H2 TIP3 75 6.833 8.821 7.719 1.00 0.00 SOLV +ATOM 234 OH2 TIP3 76 -6.508 1.744 6.254 1.00 0.00 SOLV +ATOM 235 H1 TIP3 76 -5.856 1.789 6.988 1.00 0.00 SOLV +ATOM 236 H2 TIP3 76 -7.350 1.724 6.753 1.00 0.00 SOLV +ATOM 237 OH2 TIP3 77 -0.909 -3.548 -0.690 1.00 0.00 SOLV +ATOM 238 H1 TIP3 77 0.048 -3.659 -0.758 1.00 0.00 SOLV +ATOM 239 H2 TIP3 77 -1.106 -3.918 0.198 1.00 0.00 SOLV +ATOM 240 OH2 TIP3 78 -5.031 -7.004 -4.028 1.00 0.00 SOLV +ATOM 241 H1 TIP3 78 -5.785 -7.596 -3.833 1.00 0.00 SOLV +ATOM 242 H2 TIP3 78 -4.285 -7.619 -3.837 1.00 0.00 SOLV +ATOM 243 OH2 TIP3 79 -1.837 -4.235 1.823 1.00 0.00 SOLV +ATOM 244 H1 TIP3 79 -2.673 -3.724 1.854 1.00 0.00 SOLV +ATOM 245 H2 TIP3 79 -1.328 -3.834 2.553 1.00 0.00 SOLV +ATOM 246 OH2 TIP3 80 -1.335 1.152 -6.241 1.00 0.00 SOLV +ATOM 247 H1 TIP3 80 -2.075 0.657 -6.648 1.00 0.00 SOLV +ATOM 248 H2 TIP3 80 -1.782 1.463 -5.415 1.00 0.00 SOLV +ATOM 249 OH2 TIP3 81 5.892 1.000 2.093 1.00 0.00 SOLV +ATOM 250 H1 TIP3 81 6.516 1.499 1.519 1.00 0.00 SOLV +ATOM 251 H2 TIP3 81 5.178 0.775 1.454 1.00 0.00 SOLV +ATOM 252 OH2 TIP3 82 2.723 -6.261 -8.716 1.00 0.00 SOLV +ATOM 253 H1 TIP3 82 1.756 -6.446 -8.659 1.00 0.00 SOLV +ATOM 254 H2 TIP3 82 2.807 -5.521 -8.084 1.00 0.00 SOLV +ATOM 255 OH2 TIP3 83 -0.123 1.756 4.623 1.00 0.00 SOLV +ATOM 256 H1 TIP3 83 0.192 1.376 5.451 1.00 0.00 SOLV +ATOM 257 H2 TIP3 83 -0.169 2.706 4.833 1.00 0.00 SOLV +ATOM 258 OH2 TIP3 84 3.002 -4.343 -6.610 1.00 0.00 SOLV +ATOM 259 H1 TIP3 84 3.900 -4.371 -6.221 1.00 0.00 SOLV +ATOM 260 H2 TIP3 84 2.972 -3.414 -6.920 1.00 0.00 SOLV +ATOM 261 OH2 TIP3 85 -6.107 0.559 -0.943 1.00 0.00 SOLV +ATOM 262 H1 TIP3 85 -5.562 0.459 -1.752 1.00 0.00 SOLV +ATOM 263 H2 TIP3 85 -5.555 0.064 -0.305 1.00 0.00 SOLV +ATOM 264 OH2 TIP3 86 0.727 2.842 -6.709 1.00 0.00 SOLV +ATOM 265 H1 TIP3 86 0.328 3.724 -6.552 1.00 0.00 SOLV +ATOM 266 H2 TIP3 86 -0.063 2.260 -6.623 1.00 0.00 SOLV +ATOM 267 OH2 TIP3 87 -8.070 -1.621 4.983 1.00 0.00 SOLV +ATOM 268 H1 TIP3 87 -8.164 -1.394 5.934 1.00 0.00 SOLV +ATOM 269 H2 TIP3 87 -8.989 -1.455 4.674 1.00 0.00 SOLV +ATOM 270 OH2 TIP3 88 -1.733 -1.040 6.282 1.00 0.00 SOLV +ATOM 271 H1 TIP3 88 -2.392 -1.570 5.794 1.00 0.00 SOLV +ATOM 272 H2 TIP3 88 -0.995 -1.673 6.386 1.00 0.00 SOLV +ATOM 273 OH2 TIP3 89 2.333 4.460 4.672 1.00 0.00 SOLV +ATOM 274 H1 TIP3 89 1.377 4.536 4.484 1.00 0.00 SOLV +ATOM 275 H2 TIP3 89 2.340 4.677 5.633 1.00 0.00 SOLV +ATOM 276 OH2 TIP3 90 9.131 -3.497 -7.378 1.00 0.00 SOLV +ATOM 277 H1 TIP3 90 8.205 -3.719 -7.637 1.00 0.00 SOLV +ATOM 278 H2 TIP3 90 9.102 -2.525 -7.528 1.00 0.00 SOLV +ATOM 279 OH2 TIP3 91 8.473 2.408 5.985 1.00 0.00 SOLV +ATOM 280 H1 TIP3 91 7.543 2.538 5.712 1.00 0.00 SOLV +ATOM 281 H2 TIP3 91 8.852 2.173 5.106 1.00 0.00 SOLV +ATOM 282 OH2 TIP3 92 6.585 4.833 -6.168 1.00 0.00 SOLV +ATOM 283 H1 TIP3 92 6.036 4.161 -5.739 1.00 0.00 SOLV +ATOM 284 H2 TIP3 92 6.329 4.748 -7.094 1.00 0.00 SOLV +ATOM 285 OH2 TIP3 93 4.091 0.131 0.226 1.00 0.00 SOLV +ATOM 286 H1 TIP3 93 3.138 0.144 0.396 1.00 0.00 SOLV +ATOM 287 H2 TIP3 93 4.181 -0.691 -0.303 1.00 0.00 SOLV +ATOM 288 OH2 TIP3 94 -3.806 4.201 -3.031 1.00 0.00 SOLV +ATOM 289 H1 TIP3 94 -3.478 5.034 -3.438 1.00 0.00 SOLV +ATOM 290 H2 TIP3 94 -4.751 4.285 -3.204 1.00 0.00 SOLV +ATOM 291 OH2 TIP3 95 -8.337 -0.812 -8.336 1.00 0.00 SOLV +ATOM 292 H1 TIP3 95 -7.796 -0.210 -7.788 1.00 0.00 SOLV +ATOM 293 H2 TIP3 95 -9.251 -0.574 -8.093 1.00 0.00 SOLV +ATOM 294 OH2 TIP3 96 -2.793 1.927 -4.135 1.00 0.00 SOLV +ATOM 295 H1 TIP3 96 -3.062 2.745 -3.674 1.00 0.00 SOLV +ATOM 296 H2 TIP3 96 -3.330 1.254 -3.668 1.00 0.00 SOLV +ATOM 297 OH2 TIP3 97 -1.886 5.885 2.770 1.00 0.00 SOLV +ATOM 298 H1 TIP3 97 -1.527 6.788 2.855 1.00 0.00 SOLV +ATOM 299 H2 TIP3 97 -1.222 5.368 3.262 1.00 0.00 SOLV +ATOM 300 OH2 TIP3 98 -3.722 6.647 -4.313 1.00 0.00 SOLV +ATOM 301 H1 TIP3 98 -4.650 6.793 -4.026 1.00 0.00 SOLV +ATOM 302 H2 TIP3 98 -3.273 7.400 -3.859 1.00 0.00 SOLV +ATOM 303 OH2 TIP3 99 1.659 2.006 2.555 1.00 0.00 SOLV +ATOM 304 H1 TIP3 99 0.908 1.825 3.154 1.00 0.00 SOLV +ATOM 305 H2 TIP3 99 2.385 1.657 3.093 1.00 0.00 SOLV +ATOM 306 OH2 TIP3 100 4.355 3.095 -8.580 1.00 0.00 SOLV +ATOM 307 H1 TIP3 100 4.579 2.504 -7.823 1.00 0.00 SOLV +ATOM 308 H2 TIP3 100 3.457 2.765 -8.807 1.00 0.00 SOLV +ATOM 309 OH2 TIP3 101 4.342 6.350 4.534 1.00 0.00 SOLV +ATOM 310 H1 TIP3 101 3.544 5.801 4.359 1.00 0.00 SOLV +ATOM 311 H2 TIP3 101 4.207 7.075 3.891 1.00 0.00 SOLV +ATOM 312 OH2 TIP3 102 9.019 6.943 -8.429 1.00 0.00 SOLV +ATOM 313 H1 TIP3 102 9.258 7.507 -9.173 1.00 0.00 SOLV +ATOM 314 H2 TIP3 102 8.228 7.418 -8.086 1.00 0.00 SOLV +ATOM 315 OH2 TIP3 103 -7.425 -6.206 3.912 1.00 0.00 SOLV +ATOM 316 H1 TIP3 103 -8.371 -6.008 4.011 1.00 0.00 SOLV +ATOM 317 H2 TIP3 103 -7.307 -6.844 4.636 1.00 0.00 SOLV +ATOM 318 OH2 TIP3 104 5.228 1.487 -6.626 1.00 0.00 SOLV +ATOM 319 H1 TIP3 104 4.723 0.915 -6.014 1.00 0.00 SOLV +ATOM 320 H2 TIP3 104 6.146 1.262 -6.377 1.00 0.00 SOLV +ATOM 321 OH2 TIP3 105 -7.896 5.584 2.752 1.00 0.00 SOLV +ATOM 322 H1 TIP3 105 -7.638 4.829 3.331 1.00 0.00 SOLV +ATOM 323 H2 TIP3 105 -7.829 6.329 3.368 1.00 0.00 SOLV +ATOM 324 OH2 TIP3 106 -1.185 3.557 -9.189 1.00 0.00 SOLV +ATOM 325 H1 TIP3 106 -1.656 3.619 -10.046 1.00 0.00 SOLV +ATOM 326 H2 TIP3 106 -1.917 3.617 -8.551 1.00 0.00 SOLV +ATOM 327 OH2 TIP3 107 -3.280 3.748 -7.434 1.00 0.00 SOLV +ATOM 328 H1 TIP3 107 -3.171 3.405 -6.535 1.00 0.00 SOLV +ATOM 329 H2 TIP3 107 -3.171 4.717 -7.279 1.00 0.00 SOLV +ATOM 330 OH2 TIP3 108 -6.855 0.888 -6.699 1.00 0.00 SOLV +ATOM 331 H1 TIP3 108 -7.569 1.393 -6.251 1.00 0.00 SOLV +ATOM 332 H2 TIP3 108 -6.490 1.598 -7.263 1.00 0.00 SOLV +ATOM 333 OH2 TIP3 109 1.249 -6.261 3.287 1.00 0.00 SOLV +ATOM 334 H1 TIP3 109 2.042 -6.141 3.848 1.00 0.00 SOLV +ATOM 335 H2 TIP3 109 0.784 -7.008 3.737 1.00 0.00 SOLV +ATOM 336 OH2 TIP3 110 1.837 -6.749 -5.341 1.00 0.00 SOLV +ATOM 337 H1 TIP3 110 1.816 -6.022 -5.983 1.00 0.00 SOLV +ATOM 338 H2 TIP3 110 2.347 -6.310 -4.621 1.00 0.00 SOLV +ATOM 339 OH2 TIP3 111 -0.336 5.331 -6.274 1.00 0.00 SOLV +ATOM 340 H1 TIP3 111 -1.218 5.742 -6.370 1.00 0.00 SOLV +ATOM 341 H2 TIP3 111 0.108 5.691 -7.064 1.00 0.00 SOLV +ATOM 342 OH2 TIP3 112 -1.106 -4.777 -5.027 1.00 0.00 SOLV +ATOM 343 H1 TIP3 112 -0.343 -4.175 -4.903 1.00 0.00 SOLV +ATOM 344 H2 TIP3 112 -1.218 -5.093 -4.104 1.00 0.00 SOLV +ATOM 345 OH2 TIP3 113 -0.074 -4.004 4.003 1.00 0.00 SOLV +ATOM 346 H1 TIP3 113 -0.054 -4.242 4.940 1.00 0.00 SOLV +ATOM 347 H2 TIP3 113 0.320 -4.812 3.597 1.00 0.00 SOLV +ATOM 348 OH2 TIP3 114 -0.422 -7.931 -4.273 1.00 0.00 SOLV +ATOM 349 H1 TIP3 114 -0.597 -7.193 -3.649 1.00 0.00 SOLV +ATOM 350 H2 TIP3 114 0.452 -7.661 -4.627 1.00 0.00 SOLV +ATOM 351 OH2 TIP3 115 -2.822 6.357 -6.858 1.00 0.00 SOLV +ATOM 352 H1 TIP3 115 -2.788 7.233 -7.305 1.00 0.00 SOLV +ATOM 353 H2 TIP3 115 -3.188 6.592 -5.973 1.00 0.00 SOLV +ATOM 354 OH2 TIP3 116 -4.290 -6.952 -7.146 1.00 0.00 SOLV +ATOM 355 H1 TIP3 116 -4.573 -6.525 -6.323 1.00 0.00 SOLV +ATOM 356 H2 TIP3 116 -3.366 -7.182 -6.908 1.00 0.00 SOLV +ATOM 357 OH2 TIP3 117 5.963 -5.945 5.061 1.00 0.00 SOLV +ATOM 358 H1 TIP3 117 5.011 -5.848 4.840 1.00 0.00 SOLV +ATOM 359 H2 TIP3 117 6.145 -6.828 4.705 1.00 0.00 SOLV +ATOM 360 OH2 TIP3 118 4.268 -2.340 -1.060 1.00 0.00 SOLV +ATOM 361 H1 TIP3 118 3.418 -2.780 -1.245 1.00 0.00 SOLV +ATOM 362 H2 TIP3 118 4.698 -2.984 -0.454 1.00 0.00 SOLV +ATOM 363 OH2 TIP3 119 -6.136 3.022 -8.385 1.00 0.00 SOLV +ATOM 364 H1 TIP3 119 -5.569 3.763 -8.124 1.00 0.00 SOLV +ATOM 365 H2 TIP3 119 -5.474 2.453 -8.828 1.00 0.00 SOLV +ATOM 366 OH2 TIP3 120 -8.451 -3.474 -8.694 1.00 0.00 SOLV +ATOM 367 H1 TIP3 120 -8.193 -2.533 -8.551 1.00 0.00 SOLV +ATOM 368 H2 TIP3 120 -9.346 -3.458 -8.299 1.00 0.00 SOLV +ATOM 369 OH2 TIP3 121 5.881 6.803 0.771 1.00 0.00 SOLV +ATOM 370 H1 TIP3 121 5.826 7.403 -0.010 1.00 0.00 SOLV +ATOM 371 H2 TIP3 121 6.853 6.741 0.879 1.00 0.00 SOLV +ATOM 372 OH2 TIP3 122 -6.647 -8.096 -0.566 1.00 0.00 SOLV +ATOM 373 H1 TIP3 122 -6.746 -8.036 -1.541 1.00 0.00 SOLV +ATOM 374 H2 TIP3 122 -6.742 -9.065 -0.465 1.00 0.00 SOLV +ATOM 375 OH2 TIP3 123 -8.213 4.901 -4.370 1.00 0.00 SOLV +ATOM 376 H1 TIP3 123 -8.689 5.159 -3.560 1.00 0.00 SOLV +ATOM 377 H2 TIP3 123 -8.671 5.431 -5.063 1.00 0.00 SOLV +ATOM 378 OH2 TIP3 124 -9.099 7.777 7.296 1.00 0.00 SOLV +ATOM 379 H1 TIP3 124 -8.264 7.634 7.794 1.00 0.00 SOLV +ATOM 380 H2 TIP3 124 -9.294 6.883 6.983 1.00 0.00 SOLV +ATOM 381 OH2 TIP3 125 -4.249 6.397 8.238 1.00 0.00 SOLV +ATOM 382 H1 TIP3 125 -3.413 6.048 8.569 1.00 0.00 SOLV +ATOM 383 H2 TIP3 125 -4.370 5.885 7.410 1.00 0.00 SOLV +ATOM 384 OH2 TIP3 126 0.133 5.897 -9.007 1.00 0.00 SOLV +ATOM 385 H1 TIP3 126 -0.215 4.977 -8.978 1.00 0.00 SOLV +ATOM 386 H2 TIP3 126 0.107 6.041 -9.975 1.00 0.00 SOLV +ATOM 387 OH2 TIP3 127 2.293 4.891 7.318 1.00 0.00 SOLV +ATOM 388 H1 TIP3 127 1.975 4.024 7.663 1.00 0.00 SOLV +ATOM 389 H2 TIP3 127 3.132 5.002 7.816 1.00 0.00 SOLV +ATOM 390 OH2 TIP3 128 4.767 5.762 -8.921 1.00 0.00 SOLV +ATOM 391 H1 TIP3 128 4.569 4.838 -8.662 1.00 0.00 SOLV +ATOM 392 H2 TIP3 128 4.759 5.658 -9.892 1.00 0.00 SOLV +ATOM 393 OH2 TIP3 129 -9.061 1.711 7.389 1.00 0.00 SOLV +ATOM 394 H1 TIP3 129 -9.002 0.740 7.426 1.00 0.00 SOLV +ATOM 395 H2 TIP3 129 -9.958 1.861 7.039 1.00 0.00 SOLV +ATOM 396 OH2 TIP3 130 -3.967 1.477 -9.120 1.00 0.00 SOLV +ATOM 397 H1 TIP3 130 -3.855 0.707 -8.510 1.00 0.00 SOLV +ATOM 398 H2 TIP3 130 -3.357 2.104 -8.707 1.00 0.00 SOLV +ATOM 399 OH2 TIP3 131 -2.117 1.493 7.034 1.00 0.00 SOLV +ATOM 400 H1 TIP3 131 -2.211 1.952 6.173 1.00 0.00 SOLV +ATOM 401 H2 TIP3 131 -1.896 0.579 6.755 1.00 0.00 SOLV +ATOM 402 OH2 TIP3 132 1.809 2.219 -9.125 1.00 0.00 SOLV +ATOM 403 H1 TIP3 132 1.374 2.484 -8.284 1.00 0.00 SOLV +ATOM 404 H2 TIP3 132 1.391 1.368 -9.308 1.00 0.00 SOLV +ATOM 405 OH2 TIP3 133 3.383 1.950 4.829 1.00 0.00 SOLV +ATOM 406 H1 TIP3 133 4.332 2.181 4.803 1.00 0.00 SOLV +ATOM 407 H2 TIP3 133 2.975 2.839 4.745 1.00 0.00 SOLV +ATOM 408 OH2 TIP3 134 -8.500 -1.124 7.699 1.00 0.00 SOLV +ATOM 409 H1 TIP3 134 -8.084 -1.985 7.937 1.00 0.00 SOLV +ATOM 410 H2 TIP3 134 -9.065 -1.012 8.470 1.00 0.00 SOLV +ATOM 411 OH2 TIP3 135 -3.417 -0.350 -7.139 1.00 0.00 SOLV +ATOM 412 H1 TIP3 135 -4.022 -0.759 -6.486 1.00 0.00 SOLV +ATOM 413 H2 TIP3 135 -2.894 -1.109 -7.476 1.00 0.00 SOLV +ATOM 414 OH2 TIP3 136 -3.631 -2.261 4.755 1.00 0.00 SOLV +ATOM 415 H1 TIP3 136 -4.329 -1.566 4.678 1.00 0.00 SOLV +ATOM 416 H2 TIP3 136 -3.053 -2.026 3.995 1.00 0.00 SOLV +ATOM 417 OH2 TIP3 137 -1.868 -2.191 -8.424 1.00 0.00 SOLV +ATOM 418 H1 TIP3 137 -1.884 -1.963 -9.388 1.00 0.00 SOLV +ATOM 419 H2 TIP3 137 -0.930 -2.459 -8.364 1.00 0.00 SOLV +ATOM 420 OH2 TIP3 138 1.308 0.189 8.331 1.00 0.00 SOLV +ATOM 421 H1 TIP3 138 2.250 0.110 8.584 1.00 0.00 SOLV +ATOM 422 H2 TIP3 138 1.112 -0.702 8.009 1.00 0.00 SOLV +ATOM 423 OH2 TIP3 139 -3.473 -4.750 5.811 1.00 0.00 SOLV +ATOM 424 H1 TIP3 139 -3.385 -5.284 4.992 1.00 0.00 SOLV +ATOM 425 H2 TIP3 139 -3.587 -3.853 5.418 1.00 0.00 SOLV +ATOM 426 OH2 TIP3 140 -3.092 -6.058 3.422 1.00 0.00 SOLV +ATOM 427 H1 TIP3 140 -2.541 -5.537 2.797 1.00 0.00 SOLV +ATOM 428 H2 TIP3 140 -3.900 -6.199 2.884 1.00 0.00 SOLV +ATOM 429 OH2 TIP3 141 -1.871 -1.428 2.879 1.00 0.00 SOLV +ATOM 430 H1 TIP3 141 -0.914 -1.285 2.901 1.00 0.00 SOLV +ATOM 431 H2 TIP3 141 -2.206 -0.526 2.701 1.00 0.00 SOLV +ATOM 432 OH2 TIP3 142 2.501 -3.300 8.786 1.00 0.00 SOLV +ATOM 433 H1 TIP3 142 2.538 -4.164 8.341 1.00 0.00 SOLV +ATOM 434 H2 TIP3 142 3.439 -3.061 8.829 1.00 0.00 SOLV +ATOM 435 OH2 TIP3 143 4.116 -0.412 5.951 1.00 0.00 SOLV +ATOM 436 H1 TIP3 143 3.738 0.411 5.558 1.00 0.00 SOLV +ATOM 437 H2 TIP3 143 5.055 -0.163 6.068 1.00 0.00 SOLV +ATOM 438 OH2 TIP3 144 -4.754 -4.254 8.290 1.00 0.00 SOLV +ATOM 439 H1 TIP3 144 -5.661 -4.583 8.220 1.00 0.00 SOLV +ATOM 440 H2 TIP3 144 -4.485 -4.144 7.362 1.00 0.00 SOLV +ATOM 441 OH2 TIP3 145 -2.822 -8.696 3.921 1.00 0.00 SOLV +ATOM 442 H1 TIP3 145 -2.743 -7.734 3.751 1.00 0.00 SOLV +ATOM 443 H2 TIP3 145 -3.780 -8.767 4.009 1.00 0.00 SOLV +ATOM 444 OH2 TIP3 146 -1.068 -5.209 7.130 1.00 0.00 SOLV +ATOM 445 H1 TIP3 146 -1.471 -5.849 7.745 1.00 0.00 SOLV +ATOM 446 H2 TIP3 146 -1.865 -5.017 6.592 1.00 0.00 SOLV +ATOM 447 OH2 TIP3 147 1.693 -5.416 6.955 1.00 0.00 SOLV +ATOM 448 H1 TIP3 147 0.736 -5.610 7.022 1.00 0.00 SOLV +ATOM 449 H2 TIP3 147 2.082 -6.119 7.525 1.00 0.00 SOLV +ATOM 450 OH2 TIP3 148 2.952 -7.046 8.697 1.00 0.00 SOLV +ATOM 451 H1 TIP3 148 2.781 -7.994 8.802 1.00 0.00 SOLV +ATOM 452 H2 TIP3 148 2.881 -6.735 9.624 1.00 0.00 SOLV +ATOM 453 OH2 TIP3 149 -6.949 -6.194 8.231 1.00 0.00 SOLV +ATOM 454 H1 TIP3 149 -6.767 -6.987 7.692 1.00 0.00 SOLV +ATOM 455 H2 TIP3 149 -6.644 -6.503 9.106 1.00 0.00 SOLV +ATOM 456 OH2 TIP3 150 -1.838 -9.146 8.579 1.00 0.00 SOLV +ATOM 457 H1 TIP3 150 -1.991 -9.728 7.820 1.00 0.00 SOLV +ATOM 458 H2 TIP3 150 -2.239 -8.312 8.283 1.00 0.00 SOLV +ATOM 459 OH2 TIP3 151 -2.466 8.760 -8.202 1.00 0.00 SOLV +ATOM 460 H1 TIP3 151 -1.489 8.792 -8.164 1.00 0.00 SOLV +ATOM 461 H2 TIP3 151 -2.647 9.410 -8.893 1.00 0.00 SOLV +ATOM 462 OH2 TIP3 152 -8.950 3.225 -8.663 1.00 0.00 SOLV +ATOM 463 H1 TIP3 152 -7.975 3.265 -8.565 1.00 0.00 SOLV +ATOM 464 H2 TIP3 152 -9.032 2.801 -9.524 1.00 0.00 SOLV +ATOM 465 OH2 TIP3 153 -8.919 5.817 -1.739 1.00 0.00 SOLV +ATOM 466 H1 TIP3 153 -8.840 5.094 -1.083 1.00 0.00 SOLV +ATOM 467 H2 TIP3 153 -8.660 6.567 -1.169 1.00 0.00 SOLV +ATOM 468 OH2 TIP3 154 8.585 6.852 1.329 1.00 0.00 SOLV +ATOM 469 H1 TIP3 154 8.538 6.849 2.307 1.00 0.00 SOLV +ATOM 470 H2 TIP3 154 9.138 7.627 1.152 1.00 0.00 SOLV +ATOM 471 OH2 TIP3 155 8.087 6.563 3.999 1.00 0.00 SOLV +ATOM 472 H1 TIP3 155 7.498 5.810 3.776 1.00 0.00 SOLV +ATOM 473 H2 TIP3 155 8.543 6.196 4.787 1.00 0.00 SOLV +ATOM 474 OH2 TIP3 156 6.324 3.098 9.579 1.00 0.00 SOLV +ATOM 475 H1 TIP3 156 5.662 3.038 10.308 1.00 0.00 SOLV +ATOM 476 H2 TIP3 156 7.053 3.591 10.028 1.00 0.00 SOLV +ATOM 477 OH2 TIP3 157 7.842 0.795 -6.016 1.00 0.00 SOLV +ATOM 478 H1 TIP3 157 8.388 1.545 -5.747 1.00 0.00 SOLV +ATOM 479 H2 TIP3 157 7.958 0.182 -5.256 1.00 0.00 SOLV +ATOM 480 OH2 TIP3 158 8.144 -0.914 -3.884 1.00 0.00 SOLV +ATOM 481 H1 TIP3 158 7.230 -1.170 -3.618 1.00 0.00 SOLV +ATOM 482 H2 TIP3 158 8.521 -0.602 -3.052 1.00 0.00 SOLV +ATOM 483 OH2 TIP3 159 8.182 1.881 0.944 1.00 0.00 SOLV +ATOM 484 H1 TIP3 159 8.953 1.347 0.641 1.00 0.00 SOLV +ATOM 485 H2 TIP3 159 8.352 2.730 0.482 1.00 0.00 SOLV +ATOM 486 OH2 TIP3 160 6.202 4.688 3.290 1.00 0.00 SOLV +ATOM 487 H1 TIP3 160 5.460 5.234 3.616 1.00 0.00 SOLV +ATOM 488 H2 TIP3 160 5.900 4.471 2.379 1.00 0.00 SOLV +ATOM 489 OH2 TIP3 161 8.827 -0.803 -8.070 1.00 0.00 SOLV +ATOM 490 H1 TIP3 161 8.252 -0.613 -8.829 1.00 0.00 SOLV +ATOM 491 H2 TIP3 161 8.420 -0.235 -7.383 1.00 0.00 SOLV +ATOM 492 OH2 TIP3 162 6.565 -3.825 -8.218 1.00 0.00 SOLV +ATOM 493 H1 TIP3 162 6.404 -3.383 -9.076 1.00 0.00 SOLV +ATOM 494 H2 TIP3 162 6.168 -4.698 -8.425 1.00 0.00 SOLV +ATOM 495 OH2 TIP3 163 5.688 -1.963 -3.357 1.00 0.00 SOLV +ATOM 496 H1 TIP3 163 5.575 -2.865 -3.703 1.00 0.00 SOLV +ATOM 497 H2 TIP3 163 5.191 -2.017 -2.509 1.00 0.00 SOLV +ATOM 498 OH2 TIP3 164 -9.878 0.170 0.343 1.00 0.00 SOLV +ATOM 499 H1 TIP3 164 -9.665 -0.234 -0.521 1.00 0.00 SOLV +ATOM 500 H2 TIP3 164 -9.087 -0.043 0.857 1.00 0.00 SOLV +ATOM 501 OH2 TIP3 165 6.762 0.045 6.749 1.00 0.00 SOLV +ATOM 502 H1 TIP3 165 7.297 -0.773 6.632 1.00 0.00 SOLV +ATOM 503 H2 TIP3 165 7.295 0.703 6.280 1.00 0.00 SOLV +ATOM 504 OH2 TIP3 166 8.034 -2.352 6.376 1.00 0.00 SOLV +ATOM 505 H1 TIP3 166 7.144 -2.763 6.337 1.00 0.00 SOLV +ATOM 506 H2 TIP3 166 8.498 -3.070 6.848 1.00 0.00 SOLV +ATOM 507 OH2 TIP3 167 5.617 -6.218 -9.083 1.00 0.00 SOLV +ATOM 508 H1 TIP3 167 6.356 -6.824 -8.870 1.00 0.00 SOLV +ATOM 509 H2 TIP3 167 4.817 -6.658 -8.765 1.00 0.00 SOLV +ATOM 510 OH2 TIP3 168 5.394 -4.412 -5.024 1.00 0.00 SOLV +ATOM 511 H1 TIP3 168 5.747 -5.320 -4.883 1.00 0.00 SOLV +ATOM 512 H2 TIP3 168 6.230 -3.970 -5.275 1.00 0.00 SOLV +ATOM 513 OH2 TIP3 169 5.755 -4.098 0.488 1.00 0.00 SOLV +ATOM 514 H1 TIP3 169 6.729 -4.084 0.334 1.00 0.00 SOLV +ATOM 515 H2 TIP3 169 5.746 -3.982 1.460 1.00 0.00 SOLV +ATOM 516 OH2 TIP3 170 6.139 -3.333 3.069 1.00 0.00 SOLV +ATOM 517 H1 TIP3 170 5.313 -3.007 3.481 1.00 0.00 SOLV +ATOM 518 H2 TIP3 170 6.594 -2.505 2.810 1.00 0.00 SOLV +ATOM 519 OH2 TIP3 171 -8.966 -5.578 6.277 1.00 0.00 SOLV +ATOM 520 H1 TIP3 171 -8.281 -4.959 6.559 1.00 0.00 SOLV +ATOM 521 H2 TIP3 171 -8.621 -6.408 6.630 1.00 0.00 SOLV +ATOM 522 OH2 TIP3 172 9.134 -8.590 9.102 1.00 0.00 SOLV +ATOM 523 H1 TIP3 172 10.062 -8.382 8.945 1.00 0.00 SOLV +ATOM 524 H2 TIP3 172 8.695 -8.163 8.329 1.00 0.00 SOLV +ATOM 525 OH2 TIP3 173 6.175 -6.981 -4.532 1.00 0.00 SOLV +ATOM 526 H1 TIP3 173 6.328 -7.628 -3.810 1.00 0.00 SOLV +ATOM 527 H2 TIP3 173 5.456 -7.428 -5.032 1.00 0.00 SOLV +ATOM 528 OH2 TIP3 174 -8.520 -6.137 -0.176 1.00 0.00 SOLV +ATOM 529 H1 TIP3 174 -7.937 -6.924 -0.190 1.00 0.00 SOLV +ATOM 530 H2 TIP3 174 -7.990 -5.541 0.367 1.00 0.00 SOLV +ATOM 531 OH2 TIP3 175 -9.159 -3.011 0.900 1.00 0.00 SOLV +ATOM 532 H1 TIP3 175 -8.591 -3.118 0.112 1.00 0.00 SOLV +ATOM 533 H2 TIP3 175 -8.617 -2.386 1.416 1.00 0.00 SOLV +ATOM 534 OH2 TIP3 176 7.881 -7.467 6.962 1.00 0.00 SOLV +ATOM 535 H1 TIP3 176 6.987 -7.195 7.286 1.00 0.00 SOLV +ATOM 536 H2 TIP3 176 7.663 -7.785 6.062 1.00 0.00 SOLV +ATOM 537 OH2 TIP3 177 8.151 -7.373 -8.609 1.00 0.00 SOLV +ATOM 538 H1 TIP3 177 8.519 -7.904 -9.352 1.00 0.00 SOLV +ATOM 539 H2 TIP3 177 8.898 -6.796 -8.407 1.00 0.00 SOLV +ATOM 540 OH2 TIP3 178 -8.867 -6.885 -4.682 1.00 0.00 SOLV +ATOM 541 H1 TIP3 178 -9.786 -7.200 -4.855 1.00 0.00 SOLV +ATOM 542 H2 TIP3 178 -8.706 -6.497 -5.568 1.00 0.00 SOLV +ATOM 543 OH2 TIP3 179 5.158 7.515 -3.536 1.00 0.00 SOLV +ATOM 544 H1 TIP3 179 5.935 7.396 -4.130 1.00 0.00 SOLV +ATOM 545 H2 TIP3 179 5.610 7.823 -2.728 1.00 0.00 SOLV +ATOM 546 OH2 TIP3 180 -7.583 4.841 6.757 1.00 0.00 SOLV +ATOM 547 H1 TIP3 180 -8.290 4.329 6.336 1.00 0.00 SOLV +ATOM 548 H2 TIP3 180 -7.792 4.776 7.695 1.00 0.00 SOLV +ATOM 549 OH2 TIP3 181 -4.543 5.858 3.384 1.00 0.00 SOLV +ATOM 550 H1 TIP3 181 -4.790 6.715 2.983 1.00 0.00 SOLV +ATOM 551 H2 TIP3 181 -3.571 5.875 3.247 1.00 0.00 SOLV +ATOM 552 OH2 TIP3 182 -0.346 7.124 6.063 1.00 0.00 SOLV +ATOM 553 H1 TIP3 182 -0.362 6.698 6.951 1.00 0.00 SOLV +ATOM 554 H2 TIP3 182 0.585 7.432 6.048 1.00 0.00 SOLV +ATOM 555 OH2 TIP3 183 2.226 8.043 5.919 1.00 0.00 SOLV +ATOM 556 H1 TIP3 183 2.976 7.450 5.760 1.00 0.00 SOLV +ATOM 557 H2 TIP3 183 2.525 8.488 6.748 1.00 0.00 SOLV +ATOM 558 OH2 TIP3 184 7.118 -8.500 4.457 1.00 0.00 SOLV +ATOM 559 H1 TIP3 184 6.553 -8.309 3.678 1.00 0.00 SOLV +ATOM 560 H2 TIP3 184 6.943 -9.465 4.568 1.00 0.00 SOLV +ATOM 561 OH2 TIP3 185 -7.540 8.613 3.498 1.00 0.00 SOLV +ATOM 562 H1 TIP3 185 -8.210 9.173 3.075 1.00 0.00 SOLV +ATOM 563 H2 TIP3 185 -7.808 8.643 4.424 1.00 0.00 SOLV +ATOM 564 OH2 TIP3 186 -4.951 8.462 2.440 1.00 0.00 SOLV +ATOM 565 H1 TIP3 186 -5.864 8.524 2.797 1.00 0.00 SOLV +ATOM 566 H2 TIP3 186 -4.980 9.136 1.738 1.00 0.00 SOLV +ATOM 567 OH2 TIP3 187 -0.038 7.923 1.547 1.00 0.00 SOLV +ATOM 568 H1 TIP3 187 -0.658 8.304 0.900 1.00 0.00 SOLV +ATOM 569 H2 TIP3 187 -0.010 8.608 2.242 1.00 0.00 SOLV +ATOM 570 OH2 TIP3 188 2.192 6.789 2.652 1.00 0.00 SOLV +ATOM 571 H1 TIP3 188 1.365 7.150 2.275 1.00 0.00 SOLV +ATOM 572 H2 TIP3 188 2.816 7.507 2.464 1.00 0.00 SOLV +ATOM 573 OH2 TIP3 189 4.605 8.379 2.606 1.00 0.00 SOLV +ATOM 574 H1 TIP3 189 4.595 9.248 2.177 1.00 0.00 SOLV +ATOM 575 H2 TIP3 189 5.032 7.819 1.914 1.00 0.00 SOLV +ATOM 576 OH2 TIP3 190 -7.741 7.145 0.446 1.00 0.00 SOLV +ATOM 577 H1 TIP3 190 -7.881 6.694 1.303 1.00 0.00 SOLV +ATOM 578 H2 TIP3 190 -6.972 6.638 0.108 1.00 0.00 SOLV +ATOM 579 OH2 TIP3 191 -5.657 5.805 -0.701 1.00 0.00 SOLV +ATOM 580 H1 TIP3 191 -5.740 4.859 -0.456 1.00 0.00 SOLV +ATOM 581 H2 TIP3 191 -4.742 5.997 -0.402 1.00 0.00 SOLV +ATOM 582 OH2 TIP3 192 -3.015 5.986 0.280 1.00 0.00 SOLV +ATOM 583 H1 TIP3 192 -2.894 5.060 -0.010 1.00 0.00 SOLV +ATOM 584 H2 TIP3 192 -2.593 5.933 1.167 1.00 0.00 SOLV +ATOM 585 OH2 TIP3 193 0.520 -7.172 -0.596 1.00 0.00 SOLV +ATOM 586 H1 TIP3 193 -0.267 -7.752 -0.596 1.00 0.00 SOLV +ATOM 587 H2 TIP3 193 1.162 -7.682 -1.128 1.00 0.00 SOLV +ATOM 588 OH2 TIP3 194 5.058 -8.527 -0.659 1.00 0.00 SOLV +ATOM 589 H1 TIP3 194 5.663 -8.559 -1.432 1.00 0.00 SOLV +ATOM 590 H2 TIP3 194 4.174 -8.454 -1.064 1.00 0.00 SOLV +ATOM 591 OH2 TIP3 195 6.963 -8.832 -2.590 1.00 0.00 SOLV +ATOM 592 H1 TIP3 195 7.568 -9.546 -2.893 1.00 0.00 SOLV +ATOM 593 H2 TIP3 195 7.601 -8.101 -2.401 1.00 0.00 SOLV +ATOM 594 OH2 TIP3 196 -7.178 -8.469 -3.219 1.00 0.00 SOLV +ATOM 595 H1 TIP3 196 -7.865 -8.014 -3.743 1.00 0.00 SOLV +ATOM 596 H2 TIP3 196 -7.456 -9.419 -3.279 1.00 0.00 SOLV +ATOM 597 OH2 TIP3 197 -8.556 -8.315 -8.046 1.00 0.00 SOLV +ATOM 598 H1 TIP3 197 -7.726 -7.985 -8.475 1.00 0.00 SOLV +ATOM 599 H2 TIP3 197 -8.890 -7.486 -7.666 1.00 0.00 SOLV +ATOM 600 OH2 TIP3 198 -2.939 -8.514 -3.275 1.00 0.00 SOLV +ATOM 601 H1 TIP3 198 -2.112 -8.406 -3.786 1.00 0.00 SOLV +ATOM 602 H2 TIP3 198 -2.608 -8.318 -2.374 1.00 0.00 SOLV +ATOM 603 OH2 TIP3 199 2.580 -8.361 -1.986 1.00 0.00 SOLV +ATOM 604 H1 TIP3 199 2.703 -8.037 -2.882 1.00 0.00 SOLV +ATOM 605 H2 TIP3 199 2.676 -9.343 -2.106 1.00 0.00 SOLV +ATOM 606 OH2 TIP3 200 4.233 -8.109 -6.035 1.00 0.00 SOLV +ATOM 607 H1 TIP3 200 3.319 -7.777 -5.964 1.00 0.00 SOLV +ATOM 608 H2 TIP3 200 4.085 -9.092 -6.038 1.00 0.00 SOLV +ATOM 609 OH2 TIP3 201 -9.194 6.320 -6.506 1.00 0.00 SOLV +ATOM 610 H1 TIP3 201 -9.942 6.350 -7.136 1.00 0.00 SOLV +ATOM 611 H2 TIP3 201 -8.638 7.020 -6.892 1.00 0.00 SOLV +ATOM 612 OH2 TIP3 202 -6.253 -7.281 -9.095 1.00 0.00 SOLV +ATOM 613 H1 TIP3 202 -5.800 -7.842 -9.757 1.00 0.00 SOLV +ATOM 614 H2 TIP3 202 -5.560 -7.177 -8.402 1.00 0.00 SOLV +ATOM 615 OH2 TIP3 203 -1.619 -6.999 -6.525 1.00 0.00 SOLV +ATOM 616 H1 TIP3 203 -1.218 -7.576 -5.847 1.00 0.00 SOLV +ATOM 617 H2 TIP3 203 -1.474 -6.125 -6.100 1.00 0.00 SOLV +ATOM 618 OH2 TIP3 204 0.274 8.379 -7.947 1.00 0.00 SOLV +ATOM 619 H1 TIP3 204 1.228 8.467 -8.121 1.00 0.00 SOLV +ATOM 620 H2 TIP3 204 0.134 7.487 -8.337 1.00 0.00 SOLV +ATOM 621 OH2 TIP3 205 7.351 7.276 -5.192 1.00 0.00 SOLV +ATOM 622 H1 TIP3 205 7.242 6.325 -5.421 1.00 0.00 SOLV +ATOM 623 H2 TIP3 205 7.181 7.670 -6.072 1.00 0.00 SOLV +ATOM 624 OH2 TIP3 206 -7.275 -8.296 6.180 1.00 0.00 SOLV +ATOM 625 H1 TIP3 206 -8.031 -8.889 6.101 1.00 0.00 SOLV +ATOM 626 H2 TIP3 206 -6.565 -8.913 6.443 1.00 0.00 SOLV +ATOM 627 OH2 TIP3 207 -5.261 -8.475 8.706 1.00 0.00 SOLV +ATOM 628 H1 TIP3 207 -4.429 -8.057 8.445 1.00 0.00 SOLV +ATOM 629 H2 TIP3 207 -5.207 -9.366 8.264 1.00 0.00 SOLV +ATOM 630 OH2 TIP3 208 -6.481 7.547 -8.522 1.00 0.00 SOLV +ATOM 631 H1 TIP3 208 -7.160 8.123 -8.093 1.00 0.00 SOLV +ATOM 632 H2 TIP3 208 -5.753 7.606 -7.906 1.00 0.00 SOLV +ATOM 633 OH2 TIP3 209 6.274 6.116 6.506 1.00 0.00 SOLV +ATOM 634 H1 TIP3 209 5.638 6.137 5.757 1.00 0.00 SOLV +ATOM 635 H2 TIP3 209 6.193 7.036 6.836 1.00 0.00 SOLV +ATOM 636 OH2 TIP3 210 8.079 -3.603 -4.755 1.00 0.00 SOLV +ATOM 637 H1 TIP3 210 8.203 -2.672 -4.479 1.00 0.00 SOLV +ATOM 638 H2 TIP3 210 8.663 -3.656 -5.527 1.00 0.00 SOLV +ATOM 639 OH2 TIP3 211 9.050 1.498 3.518 1.00 0.00 SOLV +ATOM 640 H1 TIP3 211 8.627 1.633 2.640 1.00 0.00 SOLV +ATOM 641 H2 TIP3 211 8.971 0.536 3.657 1.00 0.00 SOLV +ATOM 642 OH2 TIP3 212 8.842 4.416 0.053 1.00 0.00 SOLV +ATOM 643 H1 TIP3 212 9.799 4.262 0.181 1.00 0.00 SOLV +ATOM 644 H2 TIP3 212 8.712 5.246 0.556 1.00 0.00 SOLV +ATOM 645 OH2 TIP3 213 8.227 -6.418 -2.476 1.00 0.00 SOLV +ATOM 646 H1 TIP3 213 9.075 -5.936 -2.529 1.00 0.00 SOLV +ATOM 647 H2 TIP3 213 7.652 -5.846 -2.993 1.00 0.00 SOLV +ATOM 648 OH2 TIP3 214 9.295 -1.142 4.283 1.00 0.00 SOLV +ATOM 649 H1 TIP3 214 8.884 -1.642 5.032 1.00 0.00 SOLV +ATOM 650 H2 TIP3 214 8.717 -1.411 3.545 1.00 0.00 SOLV +ATOM 651 OH2 TIP3 215 8.494 9.007 -3.375 1.00 0.00 SOLV +ATOM 652 H1 TIP3 215 8.168 8.541 -4.169 1.00 0.00 SOLV +ATOM 653 H2 TIP3 215 8.461 8.256 -2.742 1.00 0.00 SOLV +ATOM 654 OH2 TIP3 216 8.460 6.650 -1.942 1.00 0.00 SOLV +ATOM 655 H1 TIP3 216 8.045 5.922 -1.460 1.00 0.00 SOLV +ATOM 656 H2 TIP3 216 9.362 6.296 -2.030 1.00 0.00 SOLV +ATOM 657 OH2 TIP3 217 8.647 -4.818 7.460 1.00 0.00 SOLV +ATOM 658 H1 TIP3 217 9.518 -4.968 7.039 1.00 0.00 SOLV +ATOM 659 H2 TIP3 217 8.253 -5.704 7.316 1.00 0.00 SOLV +ATOM 660 OH2 TIP3 218 8.461 -4.025 0.049 1.00 0.00 SOLV +ATOM 661 H1 TIP3 218 8.788 -4.071 -0.853 1.00 0.00 SOLV +ATOM 662 H2 TIP3 218 9.273 -3.732 0.522 1.00 0.00 SOLV +ATOM 663 OH2 TIP3 219 8.680 -7.429 -5.643 1.00 0.00 SOLV +ATOM 664 H1 TIP3 219 7.829 -7.208 -5.221 1.00 0.00 SOLV +ATOM 665 H2 TIP3 219 8.379 -7.937 -6.409 1.00 0.00 SOLV +ATOM 666 OH2 TIP3 220 9.475 -8.967 2.868 1.00 0.00 SOLV +ATOM 667 H1 TIP3 220 8.792 -8.788 3.534 1.00 0.00 SOLV +ATOM 668 H2 TIP3 220 9.207 -8.333 2.180 1.00 0.00 SOLV +ATOM 669 OH2 TIP3 221 -2.307 8.647 -0.146 1.00 0.00 SOLV +ATOM 670 H1 TIP3 221 -2.566 7.702 -0.077 1.00 0.00 SOLV +ATOM 671 H2 TIP3 221 -3.080 9.071 0.260 1.00 0.00 SOLV +ATOM 672 OH2 TIP3 222 6.782 8.270 -7.646 1.00 0.00 SOLV +ATOM 673 H1 TIP3 222 5.878 8.045 -7.885 1.00 0.00 SOLV +ATOM 674 H2 TIP3 222 6.701 9.249 -7.496 1.00 0.00 SOLV +ATOM 675 OH2 TIP3 223 0.459 9.097 4.060 1.00 0.00 SOLV +ATOM 676 H1 TIP3 223 1.227 8.810 4.603 1.00 0.00 SOLV +ATOM 677 H2 TIP3 223 -0.253 8.571 4.459 1.00 0.00 SOLV +ATOM 678 OH2 TIP3 224 -6.449 9.252 -0.656 1.00 0.00 SOLV +ATOM 679 H1 TIP3 224 -6.768 9.109 -1.568 1.00 0.00 SOLV +ATOM 680 H2 TIP3 224 -6.956 8.560 -0.184 1.00 0.00 SOLV +ATOM 681 OH2 TIP3 225 -2.457 8.620 3.655 1.00 0.00 SOLV +ATOM 682 H1 TIP3 225 -2.420 9.600 3.633 1.00 0.00 SOLV +ATOM 683 H2 TIP3 225 -3.324 8.470 3.226 1.00 0.00 SOLV +ATOM 684 OH2 TIP3 226 -2.533 8.898 6.435 1.00 0.00 SOLV +ATOM 685 H1 TIP3 226 -1.819 8.259 6.602 1.00 0.00 SOLV +ATOM 686 H2 TIP3 226 -2.577 8.822 5.464 1.00 0.00 SOLV +ATOM 687 OH2 TIP3 227 8.492 8.850 8.220 1.00 0.00 SOLV +ATOM 688 H1 TIP3 227 9.353 8.509 7.888 1.00 0.00 SOLV +ATOM 689 H2 TIP3 227 8.739 9.712 8.603 1.00 0.00 SOLV +ATOM 690 OH2 TIP3 228 6.560 8.829 4.591 1.00 0.00 SOLV +ATOM 691 H1 TIP3 228 5.855 8.637 3.943 1.00 0.00 SOLV +ATOM 692 H2 TIP3 228 7.182 8.095 4.411 1.00 0.00 SOLV +ATOM 693 OH2 TIP3 229 5.663 8.708 -1.107 1.00 0.00 SOLV +ATOM 694 H1 TIP3 229 6.086 9.578 -1.017 1.00 0.00 SOLV +ATOM 695 H2 TIP3 229 4.755 8.978 -1.347 1.00 0.00 SOLV +ATOM 696 OH2 TIP3 230 -7.794 8.826 -3.102 1.00 0.00 SOLV +ATOM 697 H1 TIP3 230 -8.694 8.583 -3.371 1.00 0.00 SOLV +ATOM 698 H2 TIP3 230 -7.272 8.027 -3.319 1.00 0.00 SOLV +ATOM 699 OH2 TIP3 231 -8.371 9.039 -7.244 1.00 0.00 SOLV +ATOM 700 H1 TIP3 231 -8.352 9.960 -7.594 1.00 0.00 SOLV +ATOM 701 H2 TIP3 231 -9.133 9.077 -6.651 1.00 0.00 SOLV +ATOM 702 OH2 TIP3 232 -2.695 8.764 -3.000 1.00 0.00 SOLV +ATOM 703 H1 TIP3 232 -2.959 9.704 -3.075 1.00 0.00 SOLV +ATOM 704 H2 TIP3 232 -2.335 8.719 -2.101 1.00 0.00 SOLV +ATOM 705 OH2 TIP3 233 3.157 9.031 -2.269 1.00 0.00 SOLV +ATOM 706 H1 TIP3 233 3.558 8.502 -2.967 1.00 0.00 SOLV +ATOM 707 H2 TIP3 233 2.617 8.348 -1.784 1.00 0.00 SOLV +ATOM 708 OH2 TIP3 234 3.996 9.217 -6.149 1.00 0.00 SOLV +ATOM 709 H1 TIP3 234 3.582 8.822 -6.938 1.00 0.00 SOLV +ATOM 710 H2 TIP3 234 3.973 8.455 -5.544 1.00 0.00 SOLV +ATOM 711 OH2 TIP3 235 -5.215 9.286 7.149 1.00 0.00 SOLV +ATOM 712 H1 TIP3 235 -4.287 9.053 6.940 1.00 0.00 SOLV +ATOM 713 H2 TIP3 235 -5.527 8.478 7.592 1.00 0.00 SOLV +ATOM 714 OH2 TIP3 236 3.360 8.979 8.212 1.00 0.00 SOLV +ATOM 715 H1 TIP3 236 3.367 8.720 9.138 1.00 0.00 SOLV +ATOM 716 H2 TIP3 236 4.316 8.952 7.981 1.00 0.00 SOLV +ATOM 717 OH2 TIP3 237 3.984 -0.086 8.655 1.00 0.00 SOLV +ATOM 718 H1 TIP3 237 3.997 -0.327 7.707 1.00 0.00 SOLV +ATOM 719 H2 TIP3 237 4.868 0.310 8.758 1.00 0.00 SOLV +ATOM 720 OH2 TIP3 238 -3.189 -6.768 8.084 1.00 0.00 SOLV +ATOM 721 H1 TIP3 238 -3.225 -6.441 9.015 1.00 0.00 SOLV +ATOM 722 H2 TIP3 238 -3.647 -6.037 7.629 1.00 0.00 SOLV +ATOM 723 OH2 TIP3 239 -2.484 3.798 8.390 1.00 0.00 SOLV +ATOM 724 H1 TIP3 239 -2.094 2.970 7.992 1.00 0.00 SOLV +ATOM 725 H2 TIP3 239 -3.422 3.609 8.248 1.00 0.00 SOLV +ATOM 726 OH2 TIP3 240 -7.936 -3.670 8.603 1.00 0.00 SOLV +ATOM 727 H1 TIP3 240 -8.143 -3.602 9.555 1.00 0.00 SOLV +ATOM 728 H2 TIP3 240 -7.660 -4.606 8.573 1.00 0.00 SOLV +ATOM 729 OH2 TIP3 241 -0.282 5.597 8.249 1.00 0.00 SOLV +ATOM 730 H1 TIP3 241 -0.883 4.823 8.268 1.00 0.00 SOLV +ATOM 731 H2 TIP3 241 0.574 5.181 8.023 1.00 0.00 SOLV +ATOM 732 OH2 TIP3 242 4.760 4.996 8.448 1.00 0.00 SOLV +ATOM 733 H1 TIP3 242 5.319 4.226 8.693 1.00 0.00 SOLV +ATOM 734 H2 TIP3 242 5.336 5.421 7.778 1.00 0.00 SOLV +ATOM 735 OH2 TIP3 243 -4.595 1.802 8.221 1.00 0.00 SOLV +ATOM 736 H1 TIP3 243 -4.464 1.571 9.160 1.00 0.00 SOLV +ATOM 737 H2 TIP3 243 -3.745 1.495 7.833 1.00 0.00 SOLV +ATOM 738 OH2 TIP3 244 0.891 2.848 8.330 1.00 0.00 SOLV +ATOM 739 H1 TIP3 244 1.043 2.848 9.295 1.00 0.00 SOLV +ATOM 740 H2 TIP3 244 0.937 1.879 8.172 1.00 0.00 SOLV +ATOM 741 OH2 TIP3 245 -1.840 -1.789 8.948 1.00 0.00 SOLV +ATOM 742 H1 TIP3 245 -2.172 -1.298 8.183 1.00 0.00 SOLV +ATOM 743 H2 TIP3 245 -1.047 -2.198 8.549 1.00 0.00 SOLV +ATOM 744 OH2 TIP3 246 6.722 0.426 9.520 1.00 0.00 SOLV +ATOM 745 H1 TIP3 246 6.863 0.215 8.579 1.00 0.00 SOLV +ATOM 746 H2 TIP3 246 6.697 1.407 9.499 1.00 0.00 SOLV +ATOM 747 OH2 TIP3 247 6.421 -3.531 8.985 1.00 0.00 SOLV +ATOM 748 H1 TIP3 247 5.958 -3.561 8.128 1.00 0.00 SOLV +ATOM 749 H2 TIP3 247 7.257 -3.947 8.714 1.00 0.00 SOLV +ATOM 750 OH2 TIP3 248 5.641 -6.547 8.179 1.00 0.00 SOLV +ATOM 751 H1 TIP3 248 5.765 -6.204 9.086 1.00 0.00 SOLV +ATOM 752 H2 TIP3 248 4.680 -6.712 8.185 1.00 0.00 SOLV +ATOM 753 OH2 TIP3 249 -6.768 7.290 8.767 1.00 0.00 SOLV +ATOM 754 H1 TIP3 249 -6.758 7.411 9.745 1.00 0.00 SOLV +ATOM 755 H2 TIP3 249 -5.897 6.857 8.649 1.00 0.00 SOLV +TER 756 TIP3 249 +END diff --git a/data/ethanol_waterbox/input/ethanol_waterbox.pdb b/data/ethanol_waterbox/input/ethanol_waterbox.pdb new file mode 100644 index 0000000..1812cd2 --- /dev/null +++ b/data/ethanol_waterbox/input/ethanol_waterbox.pdb @@ -0,0 +1,756 @@ +REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.7 ON NOV, 26. 2024. JOB +REMARK SETUP PERIODIC BOUNDARY CONDITION +REMARK DATE: 11/26/24 9: 2: 1 CREATED BY USER: apache +CRYST1 20.100 20.100 20.100 90.00 90.00 90.00 P 1 1 +ATOM 1 C1 UNK 0 -1.139 0.004 -0.074 1.00 0.00 HETA +ATOM 2 C2 UNK 0 0.400 0.002 -0.120 1.00 0.00 HETA +ATOM 3 O UNK 0 1.849 0.009 -0.639 1.00 0.00 HETA +ATOM 4 H1 UNK 0 -1.513 -0.918 -0.560 1.00 0.00 HETA +ATOM 5 H2 UNK 0 -1.538 0.876 -0.629 1.00 0.00 HETA +ATOM 6 H3 UNK 0 -1.497 0.034 0.967 1.00 0.00 HETA +ATOM 7 H4 UNK 0 0.544 -0.872 0.569 1.00 0.00 HETA +ATOM 8 H5 UNK 0 0.546 0.906 0.529 1.00 0.00 HETA +ATOM 9 H6 UNK 0 2.338 -0.639 -0.118 1.00 0.00 HETA +ATOM 10 OH2 TIP3 1 -7.363 -1.149 1.814 1.00 0.00 SOLV +ATOM 11 H1 TIP3 1 -7.052 -1.812 2.469 1.00 0.00 SOLV +ATOM 12 H2 TIP3 1 -6.522 -0.920 1.382 1.00 0.00 SOLV +ATOM 13 OH2 TIP3 2 4.356 2.432 -1.350 1.00 0.00 SOLV +ATOM 14 H1 TIP3 2 3.540 2.018 -1.037 1.00 0.00 SOLV +ATOM 15 H2 TIP3 2 4.621 2.983 -0.590 1.00 0.00 SOLV +ATOM 16 OH2 TIP3 3 -5.841 3.140 -0.044 1.00 0.00 SOLV +ATOM 17 H1 TIP3 3 -6.084 2.260 -0.401 1.00 0.00 SOLV +ATOM 18 H2 TIP3 3 -4.869 3.044 0.020 1.00 0.00 SOLV +ATOM 19 OH2 TIP3 4 -8.965 -2.942 -4.279 1.00 0.00 SOLV +ATOM 20 H1 TIP3 4 -9.142 -2.131 -3.782 1.00 0.00 SOLV +ATOM 21 H2 TIP3 4 -9.506 -3.598 -3.804 1.00 0.00 SOLV +ATOM 22 OH2 TIP3 5 -8.717 -0.939 -1.866 1.00 0.00 SOLV +ATOM 23 H1 TIP3 5 -8.248 -1.772 -1.646 1.00 0.00 SOLV +ATOM 24 H2 TIP3 5 -7.992 -0.296 -1.793 1.00 0.00 SOLV +ATOM 25 OH2 TIP3 6 1.948 7.097 -0.849 1.00 0.00 SOLV +ATOM 26 H1 TIP3 6 2.019 6.205 -1.219 1.00 0.00 SOLV +ATOM 27 H2 TIP3 6 1.316 6.975 -0.126 1.00 0.00 SOLV +ATOM 28 OH2 TIP3 7 8.164 -6.854 1.487 1.00 0.00 SOLV +ATOM 29 H1 TIP3 7 8.240 -6.228 2.239 1.00 0.00 SOLV +ATOM 30 H2 TIP3 7 8.425 -6.281 0.751 1.00 0.00 SOLV +ATOM 31 OH2 TIP3 8 2.287 -3.820 0.748 1.00 0.00 SOLV +ATOM 32 H1 TIP3 8 2.661 -4.709 0.912 1.00 0.00 SOLV +ATOM 33 H2 TIP3 8 1.971 -3.920 -0.172 1.00 0.00 SOLV +ATOM 34 OH2 TIP3 9 -3.946 -5.742 -1.817 1.00 0.00 SOLV +ATOM 35 H1 TIP3 9 -3.889 -4.899 -2.312 1.00 0.00 SOLV +ATOM 36 H2 TIP3 9 -4.407 -6.281 -2.492 1.00 0.00 SOLV +ATOM 37 OH2 TIP3 10 3.359 -5.492 -3.440 1.00 0.00 SOLV +ATOM 38 H1 TIP3 10 3.924 -5.680 -2.649 1.00 0.00 SOLV +ATOM 39 H2 TIP3 10 4.001 -5.002 -3.989 1.00 0.00 SOLV +ATOM 40 OH2 TIP3 11 -7.392 -3.264 -1.231 1.00 0.00 SOLV +ATOM 41 H1 TIP3 11 -6.751 -3.840 -0.768 1.00 0.00 SOLV +ATOM 42 H2 TIP3 11 -7.414 -3.712 -2.100 1.00 0.00 SOLV +ATOM 43 OH2 TIP3 12 -3.493 -2.226 -1.205 1.00 0.00 SOLV +ATOM 44 H1 TIP3 12 -2.615 -2.638 -1.021 1.00 0.00 SOLV +ATOM 45 H2 TIP3 12 -3.740 -2.748 -1.999 1.00 0.00 SOLV +ATOM 46 OH2 TIP3 13 8.134 -5.115 3.598 1.00 0.00 SOLV +ATOM 47 H1 TIP3 13 7.532 -4.389 3.343 1.00 0.00 SOLV +ATOM 48 H2 TIP3 13 7.603 -5.500 4.316 1.00 0.00 SOLV +ATOM 49 OH2 TIP3 14 -5.337 -6.905 2.164 1.00 0.00 SOLV +ATOM 50 H1 TIP3 14 -5.616 -6.431 1.355 1.00 0.00 SOLV +ATOM 51 H2 TIP3 14 -6.093 -6.697 2.756 1.00 0.00 SOLV +ATOM 52 OH2 TIP3 15 2.175 2.698 -4.400 1.00 0.00 SOLV +ATOM 53 H1 TIP3 15 1.784 2.684 -5.296 1.00 0.00 SOLV +ATOM 54 H2 TIP3 15 1.501 3.234 -3.936 1.00 0.00 SOLV +ATOM 55 OH2 TIP3 16 -3.067 1.052 2.500 1.00 0.00 SOLV +ATOM 56 H1 TIP3 16 -3.821 1.658 2.671 1.00 0.00 SOLV +ATOM 57 H2 TIP3 16 -2.330 1.636 2.722 1.00 0.00 SOLV +ATOM 58 OH2 TIP3 17 4.907 -5.855 -1.306 1.00 0.00 SOLV +ATOM 59 H1 TIP3 17 4.984 -6.684 -0.798 1.00 0.00 SOLV +ATOM 60 H2 TIP3 17 5.180 -5.203 -0.626 1.00 0.00 SOLV +ATOM 61 OH2 TIP3 18 -5.731 -4.993 0.146 1.00 0.00 SOLV +ATOM 62 H1 TIP3 18 -5.171 -4.410 0.700 1.00 0.00 SOLV +ATOM 63 H2 TIP3 18 -5.074 -5.343 -0.498 1.00 0.00 SOLV +ATOM 64 OH2 TIP3 19 -4.692 3.173 3.083 1.00 0.00 SOLV +ATOM 65 H1 TIP3 19 -4.683 4.146 2.978 1.00 0.00 SOLV +ATOM 66 H2 TIP3 19 -5.631 3.057 3.336 1.00 0.00 SOLV +ATOM 67 OH2 TIP3 20 -8.853 2.590 -5.915 1.00 0.00 SOLV +ATOM 68 H1 TIP3 20 -9.084 2.977 -6.781 1.00 0.00 SOLV +ATOM 69 H2 TIP3 20 -8.646 3.380 -5.378 1.00 0.00 SOLV +ATOM 70 OH2 TIP3 21 4.953 4.094 0.816 1.00 0.00 SOLV +ATOM 71 H1 TIP3 21 3.978 4.176 0.958 1.00 0.00 SOLV +ATOM 72 H2 TIP3 21 5.191 5.015 0.581 1.00 0.00 SOLV +ATOM 73 OH2 TIP3 22 5.538 -7.685 2.421 1.00 0.00 SOLV +ATOM 74 H1 TIP3 22 4.740 -7.402 1.942 1.00 0.00 SOLV +ATOM 75 H2 TIP3 22 6.241 -7.438 1.792 1.00 0.00 SOLV +ATOM 76 OH2 TIP3 23 -1.896 -8.659 -0.694 1.00 0.00 SOLV +ATOM 77 H1 TIP3 23 -1.772 -9.622 -0.591 1.00 0.00 SOLV +ATOM 78 H2 TIP3 23 -2.657 -8.526 -0.102 1.00 0.00 SOLV +ATOM 79 OH2 TIP3 24 3.136 5.692 -3.325 1.00 0.00 SOLV +ATOM 80 H1 TIP3 24 3.625 4.857 -3.465 1.00 0.00 SOLV +ATOM 81 H2 TIP3 24 3.895 6.312 -3.307 1.00 0.00 SOLV +ATOM 82 OH2 TIP3 25 4.726 3.465 -3.900 1.00 0.00 SOLV +ATOM 83 H1 TIP3 25 3.875 3.073 -4.186 1.00 0.00 SOLV +ATOM 84 H2 TIP3 25 4.787 3.059 -3.009 1.00 0.00 SOLV +ATOM 85 OH2 TIP3 26 6.145 2.317 4.506 1.00 0.00 SOLV +ATOM 86 H1 TIP3 26 6.090 1.753 3.706 1.00 0.00 SOLV +ATOM 87 H2 TIP3 26 6.241 3.201 4.088 1.00 0.00 SOLV +ATOM 88 OH2 TIP3 27 0.286 -0.969 -5.706 1.00 0.00 SOLV +ATOM 89 H1 TIP3 27 -0.239 -0.156 -5.832 1.00 0.00 SOLV +ATOM 90 H2 TIP3 27 0.928 -0.920 -6.429 1.00 0.00 SOLV +ATOM 91 OH2 TIP3 28 0.902 -2.553 -8.907 1.00 0.00 SOLV +ATOM 92 H1 TIP3 28 1.591 -2.293 -8.271 1.00 0.00 SOLV +ATOM 93 H2 TIP3 28 1.418 -2.781 -9.700 1.00 0.00 SOLV +ATOM 94 OH2 TIP3 29 7.493 -1.157 2.162 1.00 0.00 SOLV +ATOM 95 H1 TIP3 29 6.891 -0.392 2.043 1.00 0.00 SOLV +ATOM 96 H2 TIP3 29 7.949 -1.189 1.307 1.00 0.00 SOLV +ATOM 97 OH2 TIP3 30 3.828 -0.127 -4.911 1.00 0.00 SOLV +ATOM 98 H1 TIP3 30 3.317 0.392 -4.268 1.00 0.00 SOLV +ATOM 99 H2 TIP3 30 4.428 -0.645 -4.334 1.00 0.00 SOLV +ATOM 100 OH2 TIP3 31 3.773 -2.600 4.434 1.00 0.00 SOLV +ATOM 101 H1 TIP3 31 3.794 -1.785 4.990 1.00 0.00 SOLV +ATOM 102 H2 TIP3 31 3.055 -2.349 3.806 1.00 0.00 SOLV +ATOM 103 OH2 TIP3 32 -4.330 -0.115 -2.914 1.00 0.00 SOLV +ATOM 104 H1 TIP3 32 -4.662 -0.531 -3.744 1.00 0.00 SOLV +ATOM 105 H2 TIP3 32 -3.924 -0.877 -2.458 1.00 0.00 SOLV +ATOM 106 OH2 TIP3 33 -3.083 3.336 -0.594 1.00 0.00 SOLV +ATOM 107 H1 TIP3 33 -3.324 3.629 -1.504 1.00 0.00 SOLV +ATOM 108 H2 TIP3 33 -2.334 2.753 -0.778 1.00 0.00 SOLV +ATOM 109 OH2 TIP3 34 -4.673 -0.804 0.844 1.00 0.00 SOLV +ATOM 110 H1 TIP3 34 -4.127 -1.249 0.150 1.00 0.00 SOLV +ATOM 111 H2 TIP3 34 -4.010 -0.269 1.329 1.00 0.00 SOLV +ATOM 112 OH2 TIP3 35 2.331 4.222 1.337 1.00 0.00 SOLV +ATOM 113 H1 TIP3 35 2.146 4.924 1.990 1.00 0.00 SOLV +ATOM 114 H2 TIP3 35 1.954 3.422 1.767 1.00 0.00 SOLV +ATOM 115 OH2 TIP3 36 -2.874 3.418 5.117 1.00 0.00 SOLV +ATOM 116 H1 TIP3 36 -3.535 3.940 5.620 1.00 0.00 SOLV +ATOM 117 H2 TIP3 36 -3.439 3.168 4.355 1.00 0.00 SOLV +ATOM 118 OH2 TIP3 37 2.736 -1.694 -6.934 1.00 0.00 SOLV +ATOM 119 H1 TIP3 37 3.059 -1.165 -6.172 1.00 0.00 SOLV +ATOM 120 H2 TIP3 37 3.383 -1.376 -7.611 1.00 0.00 SOLV +ATOM 121 OH2 TIP3 38 -5.598 -0.331 4.605 1.00 0.00 SOLV +ATOM 122 H1 TIP3 38 -5.795 0.482 5.108 1.00 0.00 SOLV +ATOM 123 H2 TIP3 38 -6.478 -0.753 4.626 1.00 0.00 SOLV +ATOM 124 OH2 TIP3 39 0.444 4.766 -3.660 1.00 0.00 SOLV +ATOM 125 H1 TIP3 39 1.228 5.331 -3.526 1.00 0.00 SOLV +ATOM 126 H2 TIP3 39 0.118 5.051 -4.541 1.00 0.00 SOLV +ATOM 127 OH2 TIP3 40 -4.924 4.992 5.982 1.00 0.00 SOLV +ATOM 128 H1 TIP3 40 -4.996 5.363 5.078 1.00 0.00 SOLV +ATOM 129 H2 TIP3 40 -5.876 4.893 6.217 1.00 0.00 SOLV +ATOM 130 OH2 TIP3 41 6.650 -9.088 -7.199 1.00 0.00 SOLV +ATOM 131 H1 TIP3 41 5.830 -8.644 -6.910 1.00 0.00 SOLV +ATOM 132 H2 TIP3 41 7.067 -8.449 -7.807 1.00 0.00 SOLV +ATOM 133 OH2 TIP3 42 -5.480 -1.016 -5.258 1.00 0.00 SOLV +ATOM 134 H1 TIP3 42 -5.970 -0.311 -5.741 1.00 0.00 SOLV +ATOM 135 H2 TIP3 42 -6.095 -1.752 -5.340 1.00 0.00 SOLV +ATOM 136 OH2 TIP3 43 8.434 4.292 -9.102 1.00 0.00 SOLV +ATOM 137 H1 TIP3 43 8.514 5.246 -8.894 1.00 0.00 SOLV +ATOM 138 H2 TIP3 43 9.288 3.957 -8.770 1.00 0.00 SOLV +ATOM 139 OH2 TIP3 44 -8.232 1.127 3.080 1.00 0.00 SOLV +ATOM 140 H1 TIP3 44 -9.193 1.089 3.229 1.00 0.00 SOLV +ATOM 141 H2 TIP3 44 -8.016 0.247 2.713 1.00 0.00 SOLV +ATOM 142 OH2 TIP3 45 -8.429 4.123 0.481 1.00 0.00 SOLV +ATOM 143 H1 TIP3 45 -7.578 3.654 0.376 1.00 0.00 SOLV +ATOM 144 H2 TIP3 45 -8.305 4.535 1.361 1.00 0.00 SOLV +ATOM 145 OH2 TIP3 46 8.973 5.241 6.359 1.00 0.00 SOLV +ATOM 146 H1 TIP3 46 8.893 4.272 6.415 1.00 0.00 SOLV +ATOM 147 H2 TIP3 46 8.092 5.521 6.676 1.00 0.00 SOLV +ATOM 148 OH2 TIP3 47 -0.453 4.632 4.840 1.00 0.00 SOLV +ATOM 149 H1 TIP3 47 -0.488 5.490 5.315 1.00 0.00 SOLV +ATOM 150 H2 TIP3 47 -1.352 4.272 5.014 1.00 0.00 SOLV +ATOM 151 OH2 TIP3 48 0.310 8.379 -5.128 1.00 0.00 SOLV +ATOM 152 H1 TIP3 48 0.128 8.603 -6.064 1.00 0.00 SOLV +ATOM 153 H2 TIP3 48 -0.398 8.826 -4.659 1.00 0.00 SOLV +ATOM 154 OH2 TIP3 49 -6.259 6.457 -3.328 1.00 0.00 SOLV +ATOM 155 H1 TIP3 49 -6.182 6.183 -2.390 1.00 0.00 SOLV +ATOM 156 H2 TIP3 49 -6.903 5.808 -3.696 1.00 0.00 SOLV +ATOM 157 OH2 TIP3 50 2.984 7.676 -8.183 1.00 0.00 SOLV +ATOM 158 H1 TIP3 50 3.589 7.002 -8.565 1.00 0.00 SOLV +ATOM 159 H2 TIP3 50 2.692 7.173 -7.385 1.00 0.00 SOLV +ATOM 160 OH2 TIP3 51 2.415 6.775 -5.729 1.00 0.00 SOLV +ATOM 161 H1 TIP3 51 1.635 7.298 -5.425 1.00 0.00 SOLV +ATOM 162 H2 TIP3 51 2.644 6.293 -4.917 1.00 0.00 SOLV +ATOM 163 OH2 TIP3 52 5.586 -3.586 6.388 1.00 0.00 SOLV +ATOM 164 H1 TIP3 52 4.963 -3.284 5.705 1.00 0.00 SOLV +ATOM 165 H2 TIP3 52 5.761 -4.505 6.086 1.00 0.00 SOLV +ATOM 166 OH2 TIP3 53 -7.223 3.347 4.123 1.00 0.00 SOLV +ATOM 167 H1 TIP3 53 -6.945 2.905 4.954 1.00 0.00 SOLV +ATOM 168 H2 TIP3 53 -7.666 2.577 3.693 1.00 0.00 SOLV +ATOM 169 OH2 TIP3 54 -4.290 -9.168 0.841 1.00 0.00 SOLV +ATOM 170 H1 TIP3 54 -4.974 -9.094 0.151 1.00 0.00 SOLV +ATOM 171 H2 TIP3 54 -4.543 -8.399 1.394 1.00 0.00 SOLV +ATOM 172 OH2 TIP3 55 -0.147 -8.291 4.455 1.00 0.00 SOLV +ATOM 173 H1 TIP3 55 0.190 -9.200 4.319 1.00 0.00 SOLV +ATOM 174 H2 TIP3 55 -1.107 -8.446 4.413 1.00 0.00 SOLV +ATOM 175 OH2 TIP3 56 3.306 -5.324 4.796 1.00 0.00 SOLV +ATOM 176 H1 TIP3 56 2.779 -5.307 5.626 1.00 0.00 SOLV +ATOM 177 H2 TIP3 56 3.400 -4.370 4.602 1.00 0.00 SOLV +ATOM 178 OH2 TIP3 57 4.470 -0.677 -8.628 1.00 0.00 SOLV +ATOM 179 H1 TIP3 57 4.552 -0.473 -9.577 1.00 0.00 SOLV +ATOM 180 H2 TIP3 57 4.847 0.119 -8.210 1.00 0.00 SOLV +ATOM 181 OH2 TIP3 58 0.053 -6.869 -8.753 1.00 0.00 SOLV +ATOM 182 H1 TIP3 58 -0.483 -6.928 -7.936 1.00 0.00 SOLV +ATOM 183 H2 TIP3 58 -0.636 -6.983 -9.416 1.00 0.00 SOLV +ATOM 184 OH2 TIP3 59 -4.495 -3.351 1.958 1.00 0.00 SOLV +ATOM 185 H1 TIP3 59 -5.236 -3.413 2.604 1.00 0.00 SOLV +ATOM 186 H2 TIP3 59 -4.576 -2.422 1.675 1.00 0.00 SOLV +ATOM 187 OH2 TIP3 60 -4.140 -3.589 -3.441 1.00 0.00 SOLV +ATOM 188 H1 TIP3 60 -5.097 -3.785 -3.550 1.00 0.00 SOLV +ATOM 189 H2 TIP3 60 -3.844 -3.794 -4.358 1.00 0.00 SOLV +ATOM 190 OH2 TIP3 61 1.090 -3.247 -4.528 1.00 0.00 SOLV +ATOM 191 H1 TIP3 61 0.774 -2.361 -4.833 1.00 0.00 SOLV +ATOM 192 H2 TIP3 61 1.729 -3.466 -5.222 1.00 0.00 SOLV +ATOM 193 OH2 TIP3 62 0.134 -2.805 7.368 1.00 0.00 SOLV +ATOM 194 H1 TIP3 62 -0.218 -3.720 7.330 1.00 0.00 SOLV +ATOM 195 H2 TIP3 62 1.004 -2.963 7.796 1.00 0.00 SOLV +ATOM 196 OH2 TIP3 63 1.657 -3.896 -1.906 1.00 0.00 SOLV +ATOM 197 H1 TIP3 63 1.322 -3.440 -2.707 1.00 0.00 SOLV +ATOM 198 H2 TIP3 63 2.177 -4.591 -2.356 1.00 0.00 SOLV +ATOM 199 OH2 TIP3 64 -6.787 -3.421 3.412 1.00 0.00 SOLV +ATOM 200 H1 TIP3 64 -7.263 -2.931 4.119 1.00 0.00 SOLV +ATOM 201 H2 TIP3 64 -7.058 -4.343 3.582 1.00 0.00 SOLV +ATOM 202 OH2 TIP3 65 -3.168 -5.828 -9.431 1.00 0.00 SOLV +ATOM 203 H1 TIP3 65 -3.510 -6.235 -8.614 1.00 0.00 SOLV +ATOM 204 H2 TIP3 65 -3.542 -4.932 -9.353 1.00 0.00 SOLV +ATOM 205 OH2 TIP3 66 -9.499 -5.069 -2.475 1.00 0.00 SOLV +ATOM 206 H1 TIP3 66 -9.161 -5.429 -1.619 1.00 0.00 SOLV +ATOM 207 H2 TIP3 66 -9.100 -5.690 -3.120 1.00 0.00 SOLV +ATOM 208 OH2 TIP3 67 -9.099 -5.758 -7.231 1.00 0.00 SOLV +ATOM 209 H1 TIP3 67 -8.519 -5.185 -7.770 1.00 0.00 SOLV +ATOM 210 H2 TIP3 67 -9.827 -5.138 -7.048 1.00 0.00 SOLV +ATOM 211 OH2 TIP3 68 1.664 -2.125 2.773 1.00 0.00 SOLV +ATOM 212 H1 TIP3 68 1.895 -2.654 1.976 1.00 0.00 SOLV +ATOM 213 H2 TIP3 68 0.981 -2.699 3.175 1.00 0.00 SOLV +ATOM 214 OH2 TIP3 69 -1.210 -5.993 -2.556 1.00 0.00 SOLV +ATOM 215 H1 TIP3 69 -2.064 -5.836 -2.107 1.00 0.00 SOLV +ATOM 216 H2 TIP3 69 -0.604 -6.059 -1.790 1.00 0.00 SOLV +ATOM 217 OH2 TIP3 70 -6.696 -4.389 -3.758 1.00 0.00 SOLV +ATOM 218 H1 TIP3 70 -7.486 -3.999 -4.183 1.00 0.00 SOLV +ATOM 219 H2 TIP3 70 -6.567 -5.212 -4.258 1.00 0.00 SOLV +ATOM 220 OH2 TIP3 71 -3.782 -4.342 -6.046 1.00 0.00 SOLV +ATOM 221 H1 TIP3 71 -2.805 -4.350 -6.065 1.00 0.00 SOLV +ATOM 222 H2 TIP3 71 -4.014 -4.028 -6.939 1.00 0.00 SOLV +ATOM 223 OH2 TIP3 72 2.851 -6.533 1.133 1.00 0.00 SOLV +ATOM 224 H1 TIP3 72 2.255 -6.462 1.908 1.00 0.00 SOLV +ATOM 225 H2 TIP3 72 2.218 -6.832 0.458 1.00 0.00 SOLV +ATOM 226 OH2 TIP3 73 -4.274 -3.401 -8.595 1.00 0.00 SOLV +ATOM 227 H1 TIP3 73 -4.774 -3.086 -9.368 1.00 0.00 SOLV +ATOM 228 H2 TIP3 73 -3.453 -2.872 -8.637 1.00 0.00 SOLV +ATOM 229 OH2 TIP3 74 5.963 8.704 7.299 1.00 0.00 SOLV +ATOM 230 H1 TIP3 74 6.167 8.989 6.391 1.00 0.00 SOLV +ATOM 231 H2 TIP3 74 6.853 8.814 7.722 1.00 0.00 SOLV +ATOM 232 OH2 TIP3 75 -6.502 1.777 6.267 1.00 0.00 SOLV +ATOM 233 H1 TIP3 75 -5.873 1.800 7.023 1.00 0.00 SOLV +ATOM 234 H2 TIP3 75 -7.362 1.755 6.737 1.00 0.00 SOLV +ATOM 235 OH2 TIP3 76 -1.129 -3.520 -0.750 1.00 0.00 SOLV +ATOM 236 H1 TIP3 76 -0.198 -3.674 -0.974 1.00 0.00 SOLV +ATOM 237 H2 TIP3 76 -1.196 -3.880 0.159 1.00 0.00 SOLV +ATOM 238 OH2 TIP3 77 -5.059 -7.027 -4.000 1.00 0.00 SOLV +ATOM 239 H1 TIP3 77 -5.811 -7.637 -3.820 1.00 0.00 SOLV +ATOM 240 H2 TIP3 77 -4.302 -7.637 -3.886 1.00 0.00 SOLV +ATOM 241 OH2 TIP3 78 -1.844 -4.169 1.834 1.00 0.00 SOLV +ATOM 242 H1 TIP3 78 -2.685 -3.670 1.898 1.00 0.00 SOLV +ATOM 243 H2 TIP3 78 -1.313 -3.754 2.541 1.00 0.00 SOLV +ATOM 244 OH2 TIP3 79 -1.358 1.202 -6.204 1.00 0.00 SOLV +ATOM 245 H1 TIP3 79 -2.083 0.663 -6.587 1.00 0.00 SOLV +ATOM 246 H2 TIP3 79 -1.798 1.484 -5.368 1.00 0.00 SOLV +ATOM 247 OH2 TIP3 80 5.895 1.120 2.007 1.00 0.00 SOLV +ATOM 248 H1 TIP3 80 6.635 1.566 1.532 1.00 0.00 SOLV +ATOM 249 H2 TIP3 80 5.141 1.373 1.458 1.00 0.00 SOLV +ATOM 250 OH2 TIP3 81 2.710 -6.312 -8.678 1.00 0.00 SOLV +ATOM 251 H1 TIP3 81 1.741 -6.506 -8.654 1.00 0.00 SOLV +ATOM 252 H2 TIP3 81 2.772 -5.563 -8.053 1.00 0.00 SOLV +ATOM 253 OH2 TIP3 82 -0.195 1.749 4.722 1.00 0.00 SOLV +ATOM 254 H1 TIP3 82 0.081 1.378 5.570 1.00 0.00 SOLV +ATOM 255 H2 TIP3 82 -0.220 2.704 4.903 1.00 0.00 SOLV +ATOM 256 OH2 TIP3 83 2.942 -4.397 -6.606 1.00 0.00 SOLV +ATOM 257 H1 TIP3 83 3.838 -4.414 -6.213 1.00 0.00 SOLV +ATOM 258 H2 TIP3 83 2.888 -3.455 -6.877 1.00 0.00 SOLV +ATOM 259 OH2 TIP3 84 -6.199 0.588 -1.031 1.00 0.00 SOLV +ATOM 260 H1 TIP3 84 -5.597 0.434 -1.794 1.00 0.00 SOLV +ATOM 261 H2 TIP3 84 -5.718 0.100 -0.336 1.00 0.00 SOLV +ATOM 262 OH2 TIP3 85 0.730 2.822 -6.726 1.00 0.00 SOLV +ATOM 263 H1 TIP3 85 0.319 3.693 -6.543 1.00 0.00 SOLV +ATOM 264 H2 TIP3 85 -0.048 2.230 -6.606 1.00 0.00 SOLV +ATOM 265 OH2 TIP3 86 -8.057 -1.619 5.039 1.00 0.00 SOLV +ATOM 266 H1 TIP3 86 -8.179 -1.405 5.987 1.00 0.00 SOLV +ATOM 267 H2 TIP3 86 -8.961 -1.448 4.701 1.00 0.00 SOLV +ATOM 268 OH2 TIP3 87 -1.672 -1.024 6.297 1.00 0.00 SOLV +ATOM 269 H1 TIP3 87 -2.344 -1.551 5.818 1.00 0.00 SOLV +ATOM 270 H2 TIP3 87 -0.967 -1.684 6.452 1.00 0.00 SOLV +ATOM 271 OH2 TIP3 88 2.309 4.468 4.661 1.00 0.00 SOLV +ATOM 272 H1 TIP3 88 1.351 4.540 4.486 1.00 0.00 SOLV +ATOM 273 H2 TIP3 88 2.322 4.687 5.621 1.00 0.00 SOLV +ATOM 274 OH2 TIP3 89 9.136 -3.456 -7.401 1.00 0.00 SOLV +ATOM 275 H1 TIP3 89 8.219 -3.712 -7.668 1.00 0.00 SOLV +ATOM 276 H2 TIP3 89 9.074 -2.490 -7.579 1.00 0.00 SOLV +ATOM 277 OH2 TIP3 90 8.498 2.416 5.988 1.00 0.00 SOLV +ATOM 278 H1 TIP3 90 7.571 2.551 5.706 1.00 0.00 SOLV +ATOM 279 H2 TIP3 90 8.878 2.172 5.111 1.00 0.00 SOLV +ATOM 280 OH2 TIP3 91 6.529 4.806 -6.009 1.00 0.00 SOLV +ATOM 281 H1 TIP3 91 5.995 4.224 -5.443 1.00 0.00 SOLV +ATOM 282 H2 TIP3 91 6.128 4.699 -6.881 1.00 0.00 SOLV +ATOM 283 OH2 TIP3 92 -3.883 4.217 -3.045 1.00 0.00 SOLV +ATOM 284 H1 TIP3 92 -3.520 5.032 -3.455 1.00 0.00 SOLV +ATOM 285 H2 TIP3 92 -4.824 4.347 -3.219 1.00 0.00 SOLV +ATOM 286 OH2 TIP3 93 -8.375 -0.813 -8.321 1.00 0.00 SOLV +ATOM 287 H1 TIP3 93 -7.866 -0.217 -7.739 1.00 0.00 SOLV +ATOM 288 H2 TIP3 93 -9.299 -0.588 -8.109 1.00 0.00 SOLV +ATOM 289 OH2 TIP3 94 -2.896 1.908 -4.132 1.00 0.00 SOLV +ATOM 290 H1 TIP3 94 -3.195 2.722 -3.684 1.00 0.00 SOLV +ATOM 291 H2 TIP3 94 -3.400 1.216 -3.656 1.00 0.00 SOLV +ATOM 292 OH2 TIP3 95 -1.897 5.908 2.810 1.00 0.00 SOLV +ATOM 293 H1 TIP3 95 -1.597 6.825 2.958 1.00 0.00 SOLV +ATOM 294 H2 TIP3 95 -1.209 5.398 3.277 1.00 0.00 SOLV +ATOM 295 OH2 TIP3 96 -3.726 6.658 -4.322 1.00 0.00 SOLV +ATOM 296 H1 TIP3 96 -4.659 6.756 -4.033 1.00 0.00 SOLV +ATOM 297 H2 TIP3 96 -3.311 7.422 -3.851 1.00 0.00 SOLV +ATOM 298 OH2 TIP3 97 1.591 1.961 2.687 1.00 0.00 SOLV +ATOM 299 H1 TIP3 97 0.831 1.727 3.257 1.00 0.00 SOLV +ATOM 300 H2 TIP3 97 2.321 1.777 3.301 1.00 0.00 SOLV +ATOM 301 OH2 TIP3 98 4.365 3.150 -8.528 1.00 0.00 SOLV +ATOM 302 H1 TIP3 98 4.615 2.499 -7.829 1.00 0.00 SOLV +ATOM 303 H2 TIP3 98 3.479 2.812 -8.788 1.00 0.00 SOLV +ATOM 304 OH2 TIP3 99 4.333 6.348 4.512 1.00 0.00 SOLV +ATOM 305 H1 TIP3 99 3.517 5.828 4.327 1.00 0.00 SOLV +ATOM 306 H2 TIP3 99 4.229 7.088 3.883 1.00 0.00 SOLV +ATOM 307 OH2 TIP3 100 9.011 6.931 -8.481 1.00 0.00 SOLV +ATOM 308 H1 TIP3 100 9.256 7.499 -9.223 1.00 0.00 SOLV +ATOM 309 H2 TIP3 100 8.214 7.406 -8.135 1.00 0.00 SOLV +ATOM 310 OH2 TIP3 101 -7.409 -6.205 3.893 1.00 0.00 SOLV +ATOM 311 H1 TIP3 101 -8.370 -6.078 3.936 1.00 0.00 SOLV +ATOM 312 H2 TIP3 101 -7.291 -6.829 4.632 1.00 0.00 SOLV +ATOM 313 OH2 TIP3 102 5.242 1.278 -6.816 1.00 0.00 SOLV +ATOM 314 H1 TIP3 102 4.745 0.839 -6.092 1.00 0.00 SOLV +ATOM 315 H2 TIP3 102 6.167 1.139 -6.526 1.00 0.00 SOLV +ATOM 316 OH2 TIP3 103 -7.946 5.655 2.767 1.00 0.00 SOLV +ATOM 317 H1 TIP3 103 -7.703 4.905 3.357 1.00 0.00 SOLV +ATOM 318 H2 TIP3 103 -7.831 6.410 3.362 1.00 0.00 SOLV +ATOM 319 OH2 TIP3 104 -1.115 3.572 -9.238 1.00 0.00 SOLV +ATOM 320 H1 TIP3 104 -1.661 3.668 -10.047 1.00 0.00 SOLV +ATOM 321 H2 TIP3 104 -1.836 3.492 -8.577 1.00 0.00 SOLV +ATOM 322 OH2 TIP3 105 -3.205 3.659 -7.468 1.00 0.00 SOLV +ATOM 323 H1 TIP3 105 -3.132 3.371 -6.548 1.00 0.00 SOLV +ATOM 324 H2 TIP3 105 -3.075 4.632 -7.359 1.00 0.00 SOLV +ATOM 325 OH2 TIP3 106 -6.889 0.884 -6.656 1.00 0.00 SOLV +ATOM 326 H1 TIP3 106 -7.609 1.403 -6.230 1.00 0.00 SOLV +ATOM 327 H2 TIP3 106 -6.526 1.573 -7.245 1.00 0.00 SOLV +ATOM 328 OH2 TIP3 107 1.222 -6.269 3.299 1.00 0.00 SOLV +ATOM 329 H1 TIP3 107 2.001 -6.167 3.885 1.00 0.00 SOLV +ATOM 330 H2 TIP3 107 0.744 -7.024 3.717 1.00 0.00 SOLV +ATOM 331 OH2 TIP3 108 1.862 -6.733 -5.296 1.00 0.00 SOLV +ATOM 332 H1 TIP3 108 1.865 -6.016 -5.953 1.00 0.00 SOLV +ATOM 333 H2 TIP3 108 2.355 -6.283 -4.572 1.00 0.00 SOLV +ATOM 334 OH2 TIP3 109 -0.337 5.288 -6.247 1.00 0.00 SOLV +ATOM 335 H1 TIP3 109 -1.221 5.694 -6.347 1.00 0.00 SOLV +ATOM 336 H2 TIP3 109 0.122 5.707 -6.999 1.00 0.00 SOLV +ATOM 337 OH2 TIP3 110 -1.149 -4.763 -5.051 1.00 0.00 SOLV +ATOM 338 H1 TIP3 110 -0.392 -4.153 -4.941 1.00 0.00 SOLV +ATOM 339 H2 TIP3 110 -1.240 -5.079 -4.128 1.00 0.00 SOLV +ATOM 340 OH2 TIP3 111 -0.018 -3.925 3.954 1.00 0.00 SOLV +ATOM 341 H1 TIP3 111 0.004 -4.122 4.898 1.00 0.00 SOLV +ATOM 342 H2 TIP3 111 0.337 -4.762 3.572 1.00 0.00 SOLV +ATOM 343 OH2 TIP3 112 -0.411 -7.943 -4.282 1.00 0.00 SOLV +ATOM 344 H1 TIP3 112 -0.591 -7.209 -3.652 1.00 0.00 SOLV +ATOM 345 H2 TIP3 112 0.466 -7.677 -4.630 1.00 0.00 SOLV +ATOM 346 OH2 TIP3 113 -2.800 6.313 -6.856 1.00 0.00 SOLV +ATOM 347 H1 TIP3 113 -2.776 7.184 -7.312 1.00 0.00 SOLV +ATOM 348 H2 TIP3 113 -3.177 6.555 -5.980 1.00 0.00 SOLV +ATOM 349 OH2 TIP3 114 -4.247 -7.035 -7.194 1.00 0.00 SOLV +ATOM 350 H1 TIP3 114 -4.477 -6.483 -6.428 1.00 0.00 SOLV +ATOM 351 H2 TIP3 114 -3.316 -7.254 -6.965 1.00 0.00 SOLV +ATOM 352 OH2 TIP3 115 5.954 -5.985 5.059 1.00 0.00 SOLV +ATOM 353 H1 TIP3 115 5.007 -5.901 4.819 1.00 0.00 SOLV +ATOM 354 H2 TIP3 115 6.142 -6.891 4.763 1.00 0.00 SOLV +ATOM 355 OH2 TIP3 116 4.224 -2.515 -1.260 1.00 0.00 SOLV +ATOM 356 H1 TIP3 116 3.321 -2.868 -1.234 1.00 0.00 SOLV +ATOM 357 H2 TIP3 116 4.662 -3.019 -0.545 1.00 0.00 SOLV +ATOM 358 OH2 TIP3 117 -6.164 2.996 -8.370 1.00 0.00 SOLV +ATOM 359 H1 TIP3 117 -5.592 3.745 -8.151 1.00 0.00 SOLV +ATOM 360 H2 TIP3 117 -5.527 2.417 -8.834 1.00 0.00 SOLV +ATOM 361 OH2 TIP3 118 -8.535 -3.463 -8.732 1.00 0.00 SOLV +ATOM 362 H1 TIP3 118 -8.285 -2.519 -8.600 1.00 0.00 SOLV +ATOM 363 H2 TIP3 118 -9.374 -3.474 -8.226 1.00 0.00 SOLV +ATOM 364 OH2 TIP3 119 5.884 6.693 0.701 1.00 0.00 SOLV +ATOM 365 H1 TIP3 119 5.823 7.334 -0.047 1.00 0.00 SOLV +ATOM 366 H2 TIP3 119 6.852 6.693 0.854 1.00 0.00 SOLV +ATOM 367 OH2 TIP3 120 -6.610 -8.086 -0.578 1.00 0.00 SOLV +ATOM 368 H1 TIP3 120 -6.721 -8.016 -1.549 1.00 0.00 SOLV +ATOM 369 H2 TIP3 120 -6.722 -9.053 -0.491 1.00 0.00 SOLV +ATOM 370 OH2 TIP3 121 -8.243 4.871 -4.331 1.00 0.00 SOLV +ATOM 371 H1 TIP3 121 -8.748 5.114 -3.524 1.00 0.00 SOLV +ATOM 372 H2 TIP3 121 -8.698 5.396 -5.037 1.00 0.00 SOLV +ATOM 373 OH2 TIP3 122 -9.071 7.778 7.291 1.00 0.00 SOLV +ATOM 374 H1 TIP3 122 -8.251 7.616 7.813 1.00 0.00 SOLV +ATOM 375 H2 TIP3 122 -9.293 6.888 6.987 1.00 0.00 SOLV +ATOM 376 OH2 TIP3 123 -4.248 6.417 8.189 1.00 0.00 SOLV +ATOM 377 H1 TIP3 123 -3.424 6.044 8.522 1.00 0.00 SOLV +ATOM 378 H2 TIP3 123 -4.380 5.910 7.357 1.00 0.00 SOLV +ATOM 379 OH2 TIP3 124 0.119 5.949 -8.994 1.00 0.00 SOLV +ATOM 380 H1 TIP3 124 -0.200 5.014 -8.944 1.00 0.00 SOLV +ATOM 381 H2 TIP3 124 0.014 6.082 -9.951 1.00 0.00 SOLV +ATOM 382 OH2 TIP3 125 2.308 4.915 7.302 1.00 0.00 SOLV +ATOM 383 H1 TIP3 125 1.990 4.058 7.666 1.00 0.00 SOLV +ATOM 384 H2 TIP3 125 3.162 5.012 7.778 1.00 0.00 SOLV +ATOM 385 OH2 TIP3 126 4.773 5.802 -8.936 1.00 0.00 SOLV +ATOM 386 H1 TIP3 126 4.579 4.876 -8.676 1.00 0.00 SOLV +ATOM 387 H2 TIP3 126 4.797 5.693 -9.907 1.00 0.00 SOLV +ATOM 388 OH2 TIP3 127 -9.072 1.739 7.312 1.00 0.00 SOLV +ATOM 389 H1 TIP3 127 -9.067 0.769 7.384 1.00 0.00 SOLV +ATOM 390 H2 TIP3 127 -9.971 1.927 6.978 1.00 0.00 SOLV +ATOM 391 OH2 TIP3 128 -3.967 1.466 -9.071 1.00 0.00 SOLV +ATOM 392 H1 TIP3 128 -3.801 0.682 -8.501 1.00 0.00 SOLV +ATOM 393 H2 TIP3 128 -3.531 2.159 -8.547 1.00 0.00 SOLV +ATOM 394 OH2 TIP3 129 -2.185 1.503 7.017 1.00 0.00 SOLV +ATOM 395 H1 TIP3 129 -2.266 1.980 6.169 1.00 0.00 SOLV +ATOM 396 H2 TIP3 129 -1.938 0.597 6.711 1.00 0.00 SOLV +ATOM 397 OH2 TIP3 130 1.836 2.149 -9.120 1.00 0.00 SOLV +ATOM 398 H1 TIP3 130 1.413 2.424 -8.278 1.00 0.00 SOLV +ATOM 399 H2 TIP3 130 1.432 1.286 -9.252 1.00 0.00 SOLV +ATOM 400 OH2 TIP3 131 3.428 1.990 4.751 1.00 0.00 SOLV +ATOM 401 H1 TIP3 131 4.380 2.216 4.751 1.00 0.00 SOLV +ATOM 402 H2 TIP3 131 3.023 2.884 4.739 1.00 0.00 SOLV +ATOM 403 OH2 TIP3 132 -8.570 -1.132 7.758 1.00 0.00 SOLV +ATOM 404 H1 TIP3 132 -8.195 -2.008 7.997 1.00 0.00 SOLV +ATOM 405 H2 TIP3 132 -9.098 -0.961 8.545 1.00 0.00 SOLV +ATOM 406 OH2 TIP3 133 -3.386 -0.368 -7.065 1.00 0.00 SOLV +ATOM 407 H1 TIP3 133 -4.007 -0.768 -6.423 1.00 0.00 SOLV +ATOM 408 H2 TIP3 133 -2.881 -1.145 -7.401 1.00 0.00 SOLV +ATOM 409 OH2 TIP3 134 -3.650 -2.256 4.849 1.00 0.00 SOLV +ATOM 410 H1 TIP3 134 -4.336 -1.551 4.780 1.00 0.00 SOLV +ATOM 411 H2 TIP3 134 -3.097 -2.045 4.064 1.00 0.00 SOLV +ATOM 412 OH2 TIP3 135 -1.818 -2.180 -8.373 1.00 0.00 SOLV +ATOM 413 H1 TIP3 135 -1.825 -1.920 -9.330 1.00 0.00 SOLV +ATOM 414 H2 TIP3 135 -0.868 -2.424 -8.309 1.00 0.00 SOLV +ATOM 415 OH2 TIP3 136 1.318 0.181 8.290 1.00 0.00 SOLV +ATOM 416 H1 TIP3 136 2.259 0.118 8.571 1.00 0.00 SOLV +ATOM 417 H2 TIP3 136 1.136 -0.719 7.996 1.00 0.00 SOLV +ATOM 418 OH2 TIP3 137 -3.458 -4.762 5.849 1.00 0.00 SOLV +ATOM 419 H1 TIP3 137 -3.365 -5.275 5.016 1.00 0.00 SOLV +ATOM 420 H2 TIP3 137 -3.586 -3.857 5.476 1.00 0.00 SOLV +ATOM 421 OH2 TIP3 138 -3.049 -6.039 3.419 1.00 0.00 SOLV +ATOM 422 H1 TIP3 138 -2.502 -5.497 2.808 1.00 0.00 SOLV +ATOM 423 H2 TIP3 138 -3.849 -6.178 2.873 1.00 0.00 SOLV +ATOM 424 OH2 TIP3 139 -1.926 -1.406 2.972 1.00 0.00 SOLV +ATOM 425 H1 TIP3 139 -0.989 -1.228 3.119 1.00 0.00 SOLV +ATOM 426 H2 TIP3 139 -2.281 -0.505 2.823 1.00 0.00 SOLV +ATOM 427 OH2 TIP3 140 2.481 -3.263 8.767 1.00 0.00 SOLV +ATOM 428 H1 TIP3 140 2.507 -4.110 8.291 1.00 0.00 SOLV +ATOM 429 H2 TIP3 140 3.424 -3.068 8.890 1.00 0.00 SOLV +ATOM 430 OH2 TIP3 141 4.126 -0.367 5.934 1.00 0.00 SOLV +ATOM 431 H1 TIP3 141 3.756 0.448 5.526 1.00 0.00 SOLV +ATOM 432 H2 TIP3 141 5.065 -0.119 6.061 1.00 0.00 SOLV +ATOM 433 OH2 TIP3 142 -4.739 -4.250 8.350 1.00 0.00 SOLV +ATOM 434 H1 TIP3 142 -5.635 -4.602 8.257 1.00 0.00 SOLV +ATOM 435 H2 TIP3 142 -4.452 -4.154 7.430 1.00 0.00 SOLV +ATOM 436 OH2 TIP3 143 -2.872 -8.692 3.922 1.00 0.00 SOLV +ATOM 437 H1 TIP3 143 -2.774 -7.728 3.752 1.00 0.00 SOLV +ATOM 438 H2 TIP3 143 -3.829 -8.745 4.026 1.00 0.00 SOLV +ATOM 439 OH2 TIP3 144 -1.046 -5.262 7.116 1.00 0.00 SOLV +ATOM 440 H1 TIP3 144 -1.460 -5.927 7.694 1.00 0.00 SOLV +ATOM 441 H2 TIP3 144 -1.844 -5.017 6.602 1.00 0.00 SOLV +ATOM 442 OH2 TIP3 145 1.711 -5.374 6.992 1.00 0.00 SOLV +ATOM 443 H1 TIP3 145 0.751 -5.567 7.025 1.00 0.00 SOLV +ATOM 444 H2 TIP3 145 2.081 -6.107 7.536 1.00 0.00 SOLV +ATOM 445 OH2 TIP3 146 2.950 -7.072 8.710 1.00 0.00 SOLV +ATOM 446 H1 TIP3 146 2.746 -8.013 8.800 1.00 0.00 SOLV +ATOM 447 H2 TIP3 146 2.880 -6.758 9.641 1.00 0.00 SOLV +ATOM 448 OH2 TIP3 147 -6.915 -6.184 8.308 1.00 0.00 SOLV +ATOM 449 H1 TIP3 147 -6.696 -6.990 7.813 1.00 0.00 SOLV +ATOM 450 H2 TIP3 147 -6.682 -6.481 9.212 1.00 0.00 SOLV +ATOM 451 OH2 TIP3 148 -1.864 -9.240 8.572 1.00 0.00 SOLV +ATOM 452 H1 TIP3 148 -2.026 -9.805 7.799 1.00 0.00 SOLV +ATOM 453 H2 TIP3 148 -2.208 -8.375 8.293 1.00 0.00 SOLV +ATOM 454 OH2 TIP3 149 -2.500 8.746 -8.172 1.00 0.00 SOLV +ATOM 455 H1 TIP3 149 -1.523 8.796 -8.134 1.00 0.00 SOLV +ATOM 456 H2 TIP3 149 -2.697 9.388 -8.867 1.00 0.00 SOLV +ATOM 457 OH2 TIP3 150 -8.972 3.237 -8.654 1.00 0.00 SOLV +ATOM 458 H1 TIP3 150 -7.996 3.252 -8.561 1.00 0.00 SOLV +ATOM 459 H2 TIP3 150 -9.076 2.835 -9.524 1.00 0.00 SOLV +ATOM 460 OH2 TIP3 151 -8.940 5.774 -1.760 1.00 0.00 SOLV +ATOM 461 H1 TIP3 151 -8.828 5.026 -1.138 1.00 0.00 SOLV +ATOM 462 H2 TIP3 151 -8.681 6.500 -1.157 1.00 0.00 SOLV +ATOM 463 OH2 TIP3 152 8.578 6.828 1.343 1.00 0.00 SOLV +ATOM 464 H1 TIP3 152 8.519 6.790 2.322 1.00 0.00 SOLV +ATOM 465 H2 TIP3 152 9.165 7.585 1.212 1.00 0.00 SOLV +ATOM 466 OH2 TIP3 153 8.096 6.538 4.022 1.00 0.00 SOLV +ATOM 467 H1 TIP3 153 7.504 5.785 3.809 1.00 0.00 SOLV +ATOM 468 H2 TIP3 153 8.553 6.182 4.813 1.00 0.00 SOLV +ATOM 469 OH2 TIP3 154 6.368 3.133 9.589 1.00 0.00 SOLV +ATOM 470 H1 TIP3 154 5.722 3.071 10.324 1.00 0.00 SOLV +ATOM 471 H2 TIP3 154 7.124 3.575 10.044 1.00 0.00 SOLV +ATOM 472 OH2 TIP3 155 7.842 0.765 -6.010 1.00 0.00 SOLV +ATOM 473 H1 TIP3 155 8.364 1.529 -5.726 1.00 0.00 SOLV +ATOM 474 H2 TIP3 155 7.963 0.151 -5.251 1.00 0.00 SOLV +ATOM 475 OH2 TIP3 156 8.085 -0.939 -3.862 1.00 0.00 SOLV +ATOM 476 H1 TIP3 156 7.147 -1.153 -3.647 1.00 0.00 SOLV +ATOM 477 H2 TIP3 156 8.431 -0.651 -3.008 1.00 0.00 SOLV +ATOM 478 OH2 TIP3 157 8.211 1.951 0.983 1.00 0.00 SOLV +ATOM 479 H1 TIP3 157 8.917 1.350 0.641 1.00 0.00 SOLV +ATOM 480 H2 TIP3 157 8.395 2.779 0.488 1.00 0.00 SOLV +ATOM 481 OH2 TIP3 158 6.187 4.703 3.251 1.00 0.00 SOLV +ATOM 482 H1 TIP3 158 5.446 5.250 3.579 1.00 0.00 SOLV +ATOM 483 H2 TIP3 158 5.886 4.482 2.344 1.00 0.00 SOLV +ATOM 484 OH2 TIP3 159 8.811 -0.776 -8.097 1.00 0.00 SOLV +ATOM 485 H1 TIP3 159 8.211 -0.594 -8.838 1.00 0.00 SOLV +ATOM 486 H2 TIP3 159 8.425 -0.204 -7.400 1.00 0.00 SOLV +ATOM 487 OH2 TIP3 160 6.579 -3.856 -8.143 1.00 0.00 SOLV +ATOM 488 H1 TIP3 160 6.342 -3.367 -8.951 1.00 0.00 SOLV +ATOM 489 H2 TIP3 160 6.191 -4.720 -8.385 1.00 0.00 SOLV +ATOM 490 OH2 TIP3 161 5.516 -1.833 -3.516 1.00 0.00 SOLV +ATOM 491 H1 TIP3 161 5.436 -2.721 -3.905 1.00 0.00 SOLV +ATOM 492 H2 TIP3 161 5.059 -1.977 -2.652 1.00 0.00 SOLV +ATOM 493 OH2 TIP3 162 -9.935 0.141 0.340 1.00 0.00 SOLV +ATOM 494 H1 TIP3 162 -9.703 -0.236 -0.532 1.00 0.00 SOLV +ATOM 495 H2 TIP3 162 -9.115 -0.034 0.819 1.00 0.00 SOLV +ATOM 496 OH2 TIP3 163 6.778 0.070 6.704 1.00 0.00 SOLV +ATOM 497 H1 TIP3 163 7.290 -0.762 6.602 1.00 0.00 SOLV +ATOM 498 H2 TIP3 163 7.355 0.718 6.273 1.00 0.00 SOLV +ATOM 499 OH2 TIP3 164 8.020 -2.348 6.337 1.00 0.00 SOLV +ATOM 500 H1 TIP3 164 7.124 -2.754 6.311 1.00 0.00 SOLV +ATOM 501 H2 TIP3 164 8.484 -3.084 6.788 1.00 0.00 SOLV +ATOM 502 OH2 TIP3 165 5.593 -6.209 -9.067 1.00 0.00 SOLV +ATOM 503 H1 TIP3 165 6.316 -6.827 -8.871 1.00 0.00 SOLV +ATOM 504 H2 TIP3 165 4.803 -6.671 -8.741 1.00 0.00 SOLV +ATOM 505 OH2 TIP3 166 5.332 -4.379 -5.084 1.00 0.00 SOLV +ATOM 506 H1 TIP3 166 5.712 -5.266 -4.893 1.00 0.00 SOLV +ATOM 507 H2 TIP3 166 6.139 -3.952 -5.431 1.00 0.00 SOLV +ATOM 508 OH2 TIP3 167 5.764 -4.055 0.505 1.00 0.00 SOLV +ATOM 509 H1 TIP3 167 6.733 -4.079 0.333 1.00 0.00 SOLV +ATOM 510 H2 TIP3 167 5.766 -3.922 1.476 1.00 0.00 SOLV +ATOM 511 OH2 TIP3 168 6.112 -3.315 3.105 1.00 0.00 SOLV +ATOM 512 H1 TIP3 168 5.275 -3.020 3.512 1.00 0.00 SOLV +ATOM 513 H2 TIP3 168 6.534 -2.471 2.840 1.00 0.00 SOLV +ATOM 514 OH2 TIP3 169 -8.958 -5.672 6.280 1.00 0.00 SOLV +ATOM 515 H1 TIP3 169 -8.333 -4.980 6.525 1.00 0.00 SOLV +ATOM 516 H2 TIP3 169 -8.527 -6.454 6.651 1.00 0.00 SOLV +ATOM 517 OH2 TIP3 170 9.192 -8.580 9.109 1.00 0.00 SOLV +ATOM 518 H1 TIP3 170 10.112 -8.302 9.003 1.00 0.00 SOLV +ATOM 519 H2 TIP3 170 8.757 -8.133 8.354 1.00 0.00 SOLV +ATOM 520 OH2 TIP3 171 6.139 -6.944 -4.527 1.00 0.00 SOLV +ATOM 521 H1 TIP3 171 6.297 -7.596 -3.811 1.00 0.00 SOLV +ATOM 522 H2 TIP3 171 5.437 -7.401 -5.041 1.00 0.00 SOLV +ATOM 523 OH2 TIP3 172 -8.448 -6.103 -0.165 1.00 0.00 SOLV +ATOM 524 H1 TIP3 172 -7.884 -6.903 -0.190 1.00 0.00 SOLV +ATOM 525 H2 TIP3 172 -7.879 -5.511 0.342 1.00 0.00 SOLV +ATOM 526 OH2 TIP3 173 -9.210 -2.983 0.803 1.00 0.00 SOLV +ATOM 527 H1 TIP3 173 -8.593 -3.107 0.051 1.00 0.00 SOLV +ATOM 528 H2 TIP3 173 -8.683 -2.389 1.367 1.00 0.00 SOLV +ATOM 529 OH2 TIP3 174 7.869 -7.466 7.009 1.00 0.00 SOLV +ATOM 530 H1 TIP3 174 6.975 -7.186 7.322 1.00 0.00 SOLV +ATOM 531 H2 TIP3 174 7.653 -7.793 6.108 1.00 0.00 SOLV +ATOM 532 OH2 TIP3 175 8.127 -7.376 -8.640 1.00 0.00 SOLV +ATOM 533 H1 TIP3 175 8.526 -7.893 -9.378 1.00 0.00 SOLV +ATOM 534 H2 TIP3 175 8.872 -6.814 -8.379 1.00 0.00 SOLV +ATOM 535 OH2 TIP3 176 -8.898 -6.786 -4.641 1.00 0.00 SOLV +ATOM 536 H1 TIP3 176 -9.822 -7.106 -4.796 1.00 0.00 SOLV +ATOM 537 H2 TIP3 176 -8.739 -6.440 -5.542 1.00 0.00 SOLV +ATOM 538 OH2 TIP3 177 5.165 7.509 -3.535 1.00 0.00 SOLV +ATOM 539 H1 TIP3 177 5.942 7.388 -4.123 1.00 0.00 SOLV +ATOM 540 H2 TIP3 177 5.615 7.826 -2.727 1.00 0.00 SOLV +ATOM 541 OH2 TIP3 178 -7.587 4.872 6.710 1.00 0.00 SOLV +ATOM 542 H1 TIP3 178 -8.266 4.330 6.288 1.00 0.00 SOLV +ATOM 543 H2 TIP3 178 -7.826 4.821 7.639 1.00 0.00 SOLV +ATOM 544 OH2 TIP3 179 -4.561 5.908 3.401 1.00 0.00 SOLV +ATOM 545 H1 TIP3 179 -4.802 6.769 3.005 1.00 0.00 SOLV +ATOM 546 H2 TIP3 179 -3.590 5.919 3.262 1.00 0.00 SOLV +ATOM 547 OH2 TIP3 180 -0.336 7.140 6.076 1.00 0.00 SOLV +ATOM 548 H1 TIP3 180 -0.366 6.689 6.950 1.00 0.00 SOLV +ATOM 549 H2 TIP3 180 0.601 7.442 6.082 1.00 0.00 SOLV +ATOM 550 OH2 TIP3 181 2.248 8.038 5.949 1.00 0.00 SOLV +ATOM 551 H1 TIP3 181 2.971 7.409 5.815 1.00 0.00 SOLV +ATOM 552 H2 TIP3 181 2.560 8.489 6.771 1.00 0.00 SOLV +ATOM 553 OH2 TIP3 182 7.117 -8.523 4.470 1.00 0.00 SOLV +ATOM 554 H1 TIP3 182 6.571 -8.312 3.673 1.00 0.00 SOLV +ATOM 555 H2 TIP3 182 6.965 -9.488 4.556 1.00 0.00 SOLV +ATOM 556 OH2 TIP3 183 -7.583 8.611 3.499 1.00 0.00 SOLV +ATOM 557 H1 TIP3 183 -8.259 9.170 3.086 1.00 0.00 SOLV +ATOM 558 H2 TIP3 183 -7.836 8.646 4.429 1.00 0.00 SOLV +ATOM 559 OH2 TIP3 184 -4.981 8.496 2.451 1.00 0.00 SOLV +ATOM 560 H1 TIP3 184 -5.910 8.549 2.765 1.00 0.00 SOLV +ATOM 561 H2 TIP3 184 -4.960 9.208 1.784 1.00 0.00 SOLV +ATOM 562 OH2 TIP3 185 -0.010 7.931 1.496 1.00 0.00 SOLV +ATOM 563 H1 TIP3 185 -0.716 8.283 0.925 1.00 0.00 SOLV +ATOM 564 H2 TIP3 185 0.006 8.574 2.230 1.00 0.00 SOLV +ATOM 565 OH2 TIP3 186 2.175 6.717 2.593 1.00 0.00 SOLV +ATOM 566 H1 TIP3 186 1.346 7.091 2.231 1.00 0.00 SOLV +ATOM 567 H2 TIP3 186 2.807 7.419 2.380 1.00 0.00 SOLV +ATOM 568 OH2 TIP3 187 4.611 8.310 2.533 1.00 0.00 SOLV +ATOM 569 H1 TIP3 187 4.585 9.169 2.082 1.00 0.00 SOLV +ATOM 570 H2 TIP3 187 5.022 7.744 1.844 1.00 0.00 SOLV +ATOM 571 OH2 TIP3 188 -7.761 7.138 0.407 1.00 0.00 SOLV +ATOM 572 H1 TIP3 188 -7.905 6.697 1.269 1.00 0.00 SOLV +ATOM 573 H2 TIP3 188 -6.967 6.656 0.085 1.00 0.00 SOLV +ATOM 574 OH2 TIP3 189 -5.651 5.793 -0.669 1.00 0.00 SOLV +ATOM 575 H1 TIP3 189 -5.724 4.842 -0.431 1.00 0.00 SOLV +ATOM 576 H2 TIP3 189 -4.743 5.990 -0.360 1.00 0.00 SOLV +ATOM 577 OH2 TIP3 190 -3.024 5.972 0.320 1.00 0.00 SOLV +ATOM 578 H1 TIP3 190 -2.890 5.049 0.022 1.00 0.00 SOLV +ATOM 579 H2 TIP3 190 -2.593 5.924 1.201 1.00 0.00 SOLV +ATOM 580 OH2 TIP3 191 0.508 -7.142 -0.599 1.00 0.00 SOLV +ATOM 581 H1 TIP3 191 -0.259 -7.744 -0.541 1.00 0.00 SOLV +ATOM 582 H2 TIP3 191 1.162 -7.668 -1.112 1.00 0.00 SOLV +ATOM 583 OH2 TIP3 192 5.017 -8.522 -0.626 1.00 0.00 SOLV +ATOM 584 H1 TIP3 192 5.616 -8.556 -1.400 1.00 0.00 SOLV +ATOM 585 H2 TIP3 192 4.132 -8.446 -1.034 1.00 0.00 SOLV +ATOM 586 OH2 TIP3 193 6.902 -8.843 -2.575 1.00 0.00 SOLV +ATOM 587 H1 TIP3 193 7.514 -9.551 -2.877 1.00 0.00 SOLV +ATOM 588 H2 TIP3 193 7.540 -8.113 -2.386 1.00 0.00 SOLV +ATOM 589 OH2 TIP3 194 -7.242 -8.491 -3.219 1.00 0.00 SOLV +ATOM 590 H1 TIP3 194 -7.934 -8.010 -3.723 1.00 0.00 SOLV +ATOM 591 H2 TIP3 194 -7.525 -9.428 -3.290 1.00 0.00 SOLV +ATOM 592 OH2 TIP3 195 -8.551 -8.315 -8.120 1.00 0.00 SOLV +ATOM 593 H1 TIP3 195 -7.716 -7.984 -8.512 1.00 0.00 SOLV +ATOM 594 H2 TIP3 195 -8.876 -7.497 -7.693 1.00 0.00 SOLV +ATOM 595 OH2 TIP3 196 -2.917 -8.556 -3.277 1.00 0.00 SOLV +ATOM 596 H1 TIP3 196 -2.091 -8.452 -3.798 1.00 0.00 SOLV +ATOM 597 H2 TIP3 196 -2.573 -8.322 -2.390 1.00 0.00 SOLV +ATOM 598 OH2 TIP3 197 2.545 -8.348 -1.974 1.00 0.00 SOLV +ATOM 599 H1 TIP3 197 2.679 -7.975 -2.851 1.00 0.00 SOLV +ATOM 600 H2 TIP3 197 2.650 -9.314 -2.146 1.00 0.00 SOLV +ATOM 601 OH2 TIP3 198 4.255 -8.094 -6.072 1.00 0.00 SOLV +ATOM 602 H1 TIP3 198 3.345 -7.759 -5.998 1.00 0.00 SOLV +ATOM 603 H2 TIP3 198 4.102 -9.076 -6.044 1.00 0.00 SOLV +ATOM 604 OH2 TIP3 199 -9.215 6.280 -6.469 1.00 0.00 SOLV +ATOM 605 H1 TIP3 199 -9.970 6.309 -7.095 1.00 0.00 SOLV +ATOM 606 H2 TIP3 199 -8.613 6.897 -6.909 1.00 0.00 SOLV +ATOM 607 OH2 TIP3 200 -6.238 -7.265 -9.117 1.00 0.00 SOLV +ATOM 608 H1 TIP3 200 -5.762 -7.842 -9.753 1.00 0.00 SOLV +ATOM 609 H2 TIP3 200 -5.568 -7.177 -8.402 1.00 0.00 SOLV +ATOM 610 OH2 TIP3 201 -1.588 -7.008 -6.547 1.00 0.00 SOLV +ATOM 611 H1 TIP3 201 -1.183 -7.569 -5.858 1.00 0.00 SOLV +ATOM 612 H2 TIP3 201 -1.460 -6.127 -6.131 1.00 0.00 SOLV +ATOM 613 OH2 TIP3 202 0.241 8.406 -7.923 1.00 0.00 SOLV +ATOM 614 H1 TIP3 202 1.181 8.533 -8.134 1.00 0.00 SOLV +ATOM 615 H2 TIP3 202 0.135 7.515 -8.323 1.00 0.00 SOLV +ATOM 616 OH2 TIP3 203 7.380 7.263 -5.177 1.00 0.00 SOLV +ATOM 617 H1 TIP3 203 7.275 6.307 -5.384 1.00 0.00 SOLV +ATOM 618 H2 TIP3 203 7.225 7.639 -6.068 1.00 0.00 SOLV +ATOM 619 OH2 TIP3 204 -7.291 -8.283 6.153 1.00 0.00 SOLV +ATOM 620 H1 TIP3 204 -8.064 -8.848 6.052 1.00 0.00 SOLV +ATOM 621 H2 TIP3 204 -6.618 -8.939 6.406 1.00 0.00 SOLV +ATOM 622 OH2 TIP3 205 -5.218 -8.507 8.713 1.00 0.00 SOLV +ATOM 623 H1 TIP3 205 -4.369 -8.105 8.447 1.00 0.00 SOLV +ATOM 624 H2 TIP3 205 -5.204 -9.352 8.215 1.00 0.00 SOLV +ATOM 625 OH2 TIP3 206 -6.475 7.563 -8.500 1.00 0.00 SOLV +ATOM 626 H1 TIP3 206 -7.155 8.166 -8.117 1.00 0.00 SOLV +ATOM 627 H2 TIP3 206 -5.749 7.634 -7.868 1.00 0.00 SOLV +ATOM 628 OH2 TIP3 207 6.263 6.095 6.488 1.00 0.00 SOLV +ATOM 629 H1 TIP3 207 5.621 6.122 5.746 1.00 0.00 SOLV +ATOM 630 H2 TIP3 207 6.192 7.017 6.814 1.00 0.00 SOLV +ATOM 631 OH2 TIP3 208 8.067 -3.586 -4.806 1.00 0.00 SOLV +ATOM 632 H1 TIP3 208 8.175 -2.657 -4.532 1.00 0.00 SOLV +ATOM 633 H2 TIP3 208 8.654 -3.626 -5.578 1.00 0.00 SOLV +ATOM 634 OH2 TIP3 209 9.080 1.464 3.548 1.00 0.00 SOLV +ATOM 635 H1 TIP3 209 8.696 1.639 2.663 1.00 0.00 SOLV +ATOM 636 H2 TIP3 209 8.982 0.494 3.646 1.00 0.00 SOLV +ATOM 637 OH2 TIP3 210 8.903 4.413 0.014 1.00 0.00 SOLV +ATOM 638 H1 TIP3 210 9.855 4.240 0.183 1.00 0.00 SOLV +ATOM 639 H2 TIP3 210 8.762 5.222 0.542 1.00 0.00 SOLV +ATOM 640 OH2 TIP3 211 8.180 -6.452 -2.462 1.00 0.00 SOLV +ATOM 641 H1 TIP3 211 9.000 -5.918 -2.505 1.00 0.00 SOLV +ATOM 642 H2 TIP3 211 7.528 -5.878 -2.890 1.00 0.00 SOLV +ATOM 643 OH2 TIP3 212 9.321 -1.203 4.233 1.00 0.00 SOLV +ATOM 644 H1 TIP3 212 8.907 -1.671 4.989 1.00 0.00 SOLV +ATOM 645 H2 TIP3 212 8.718 -1.467 3.506 1.00 0.00 SOLV +ATOM 646 OH2 TIP3 213 8.472 8.999 -3.363 1.00 0.00 SOLV +ATOM 647 H1 TIP3 213 8.151 8.535 -4.161 1.00 0.00 SOLV +ATOM 648 H2 TIP3 213 8.464 8.234 -2.744 1.00 0.00 SOLV +ATOM 649 OH2 TIP3 214 8.449 6.638 -1.960 1.00 0.00 SOLV +ATOM 650 H1 TIP3 214 7.990 5.936 -1.477 1.00 0.00 SOLV +ATOM 651 H2 TIP3 214 9.344 6.252 -2.025 1.00 0.00 SOLV +ATOM 652 OH2 TIP3 215 8.665 -4.806 7.441 1.00 0.00 SOLV +ATOM 653 H1 TIP3 215 9.535 -4.998 7.034 1.00 0.00 SOLV +ATOM 654 H2 TIP3 215 8.250 -5.681 7.320 1.00 0.00 SOLV +ATOM 655 OH2 TIP3 216 8.449 -4.105 0.016 1.00 0.00 SOLV +ATOM 656 H1 TIP3 216 8.788 -4.130 -0.889 1.00 0.00 SOLV +ATOM 657 H2 TIP3 216 9.242 -3.769 0.500 1.00 0.00 SOLV +ATOM 658 OH2 TIP3 217 8.660 -7.422 -5.594 1.00 0.00 SOLV +ATOM 659 H1 TIP3 217 7.829 -7.148 -5.164 1.00 0.00 SOLV +ATOM 660 H2 TIP3 217 8.332 -8.036 -6.267 1.00 0.00 SOLV +ATOM 661 OH2 TIP3 218 9.513 -9.002 2.877 1.00 0.00 SOLV +ATOM 662 H1 TIP3 218 8.829 -8.821 3.539 1.00 0.00 SOLV +ATOM 663 H2 TIP3 218 9.246 -8.371 2.183 1.00 0.00 SOLV +ATOM 664 OH2 TIP3 219 -2.337 8.660 -0.084 1.00 0.00 SOLV +ATOM 665 H1 TIP3 219 -2.596 7.709 -0.045 1.00 0.00 SOLV +ATOM 666 H2 TIP3 219 -3.130 9.090 0.284 1.00 0.00 SOLV +ATOM 667 OH2 TIP3 220 6.825 8.257 -7.634 1.00 0.00 SOLV +ATOM 668 H1 TIP3 220 5.935 8.013 -7.920 1.00 0.00 SOLV +ATOM 669 H2 TIP3 220 6.734 9.225 -7.466 1.00 0.00 SOLV +ATOM 670 OH2 TIP3 221 0.484 9.082 4.057 1.00 0.00 SOLV +ATOM 671 H1 TIP3 221 1.274 8.833 4.581 1.00 0.00 SOLV +ATOM 672 H2 TIP3 221 -0.192 8.546 4.505 1.00 0.00 SOLV +ATOM 673 OH2 TIP3 222 -6.471 9.263 -0.683 1.00 0.00 SOLV +ATOM 674 H1 TIP3 222 -6.796 9.115 -1.594 1.00 0.00 SOLV +ATOM 675 H2 TIP3 222 -6.972 8.571 -0.203 1.00 0.00 SOLV +ATOM 676 OH2 TIP3 223 -2.482 8.629 3.628 1.00 0.00 SOLV +ATOM 677 H1 TIP3 223 -2.436 9.610 3.627 1.00 0.00 SOLV +ATOM 678 H2 TIP3 223 -3.357 8.503 3.210 1.00 0.00 SOLV +ATOM 679 OH2 TIP3 224 -2.551 8.894 6.416 1.00 0.00 SOLV +ATOM 680 H1 TIP3 224 -1.845 8.249 6.593 1.00 0.00 SOLV +ATOM 681 H2 TIP3 224 -2.591 8.820 5.443 1.00 0.00 SOLV +ATOM 682 OH2 TIP3 225 8.520 8.886 8.202 1.00 0.00 SOLV +ATOM 683 H1 TIP3 225 9.379 8.536 7.902 1.00 0.00 SOLV +ATOM 684 H2 TIP3 225 8.778 9.739 8.610 1.00 0.00 SOLV +ATOM 685 OH2 TIP3 226 6.558 8.807 4.564 1.00 0.00 SOLV +ATOM 686 H1 TIP3 226 5.861 8.633 3.902 1.00 0.00 SOLV +ATOM 687 H2 TIP3 226 7.181 8.071 4.383 1.00 0.00 SOLV +ATOM 688 OH2 TIP3 227 5.636 8.707 -1.052 1.00 0.00 SOLV +ATOM 689 H1 TIP3 227 6.066 9.574 -0.985 1.00 0.00 SOLV +ATOM 690 H2 TIP3 227 4.728 8.983 -1.289 1.00 0.00 SOLV +ATOM 691 OH2 TIP3 228 -7.823 8.798 -3.097 1.00 0.00 SOLV +ATOM 692 H1 TIP3 228 -8.726 8.532 -3.307 1.00 0.00 SOLV +ATOM 693 H2 TIP3 228 -7.319 7.987 -3.319 1.00 0.00 SOLV +ATOM 694 OH2 TIP3 229 -8.382 9.083 -7.261 1.00 0.00 SOLV +ATOM 695 H1 TIP3 229 -8.398 9.999 -7.629 1.00 0.00 SOLV +ATOM 696 H2 TIP3 229 -9.114 9.129 -6.635 1.00 0.00 SOLV +ATOM 697 OH2 TIP3 230 -2.753 8.746 -2.954 1.00 0.00 SOLV +ATOM 698 H1 TIP3 230 -2.979 9.691 -3.062 1.00 0.00 SOLV +ATOM 699 H2 TIP3 230 -2.400 8.705 -2.044 1.00 0.00 SOLV +ATOM 700 OH2 TIP3 231 3.153 9.059 -2.288 1.00 0.00 SOLV +ATOM 701 H1 TIP3 231 3.586 8.528 -2.981 1.00 0.00 SOLV +ATOM 702 H2 TIP3 231 2.649 8.363 -1.802 1.00 0.00 SOLV +ATOM 703 OH2 TIP3 232 3.975 9.236 -6.152 1.00 0.00 SOLV +ATOM 704 H1 TIP3 232 3.556 8.797 -6.921 1.00 0.00 SOLV +ATOM 705 H2 TIP3 232 4.002 8.506 -5.522 1.00 0.00 SOLV +ATOM 706 OH2 TIP3 233 -5.241 9.337 7.089 1.00 0.00 SOLV +ATOM 707 H1 TIP3 233 -4.309 9.102 6.902 1.00 0.00 SOLV +ATOM 708 H2 TIP3 233 -5.544 8.536 7.551 1.00 0.00 SOLV +ATOM 709 OH2 TIP3 234 3.390 8.977 8.241 1.00 0.00 SOLV +ATOM 710 H1 TIP3 234 3.389 8.749 9.176 1.00 0.00 SOLV +ATOM 711 H2 TIP3 234 4.346 8.939 8.009 1.00 0.00 SOLV +ATOM 712 OH2 TIP3 235 4.025 -0.064 8.662 1.00 0.00 SOLV +ATOM 713 H1 TIP3 235 4.043 -0.305 7.715 1.00 0.00 SOLV +ATOM 714 H2 TIP3 235 4.943 0.225 8.802 1.00 0.00 SOLV +ATOM 715 OH2 TIP3 236 -3.144 -6.808 8.082 1.00 0.00 SOLV +ATOM 716 H1 TIP3 236 -3.166 -6.449 9.010 1.00 0.00 SOLV +ATOM 717 H2 TIP3 236 -3.592 -6.080 7.622 1.00 0.00 SOLV +ATOM 718 OH2 TIP3 237 -2.484 3.785 8.425 1.00 0.00 SOLV +ATOM 719 H1 TIP3 237 -2.105 2.954 8.058 1.00 0.00 SOLV +ATOM 720 H2 TIP3 237 -3.422 3.616 8.207 1.00 0.00 SOLV +ATOM 721 OH2 TIP3 238 -7.972 -3.699 8.587 1.00 0.00 SOLV +ATOM 722 H1 TIP3 238 -8.238 -3.628 9.527 1.00 0.00 SOLV +ATOM 723 H2 TIP3 238 -7.579 -4.592 8.572 1.00 0.00 SOLV +ATOM 724 OH2 TIP3 239 -0.333 5.579 8.263 1.00 0.00 SOLV +ATOM 725 H1 TIP3 239 -0.958 4.832 8.286 1.00 0.00 SOLV +ATOM 726 H2 TIP3 239 0.516 5.124 8.090 1.00 0.00 SOLV +ATOM 727 OH2 TIP3 240 4.785 5.004 8.449 1.00 0.00 SOLV +ATOM 728 H1 TIP3 240 5.330 4.232 8.724 1.00 0.00 SOLV +ATOM 729 H2 TIP3 240 5.366 5.390 7.763 1.00 0.00 SOLV +ATOM 730 OH2 TIP3 241 -4.606 1.815 8.262 1.00 0.00 SOLV +ATOM 731 H1 TIP3 241 -4.448 1.551 9.195 1.00 0.00 SOLV +ATOM 732 H2 TIP3 241 -3.784 1.494 7.840 1.00 0.00 SOLV +ATOM 733 OH2 TIP3 242 0.961 2.871 8.383 1.00 0.00 SOLV +ATOM 734 H1 TIP3 242 1.123 2.854 9.350 1.00 0.00 SOLV +ATOM 735 H2 TIP3 242 1.002 1.901 8.215 1.00 0.00 SOLV +ATOM 736 OH2 TIP3 243 -1.803 -1.743 8.984 1.00 0.00 SOLV +ATOM 737 H1 TIP3 243 -2.083 -1.176 8.253 1.00 0.00 SOLV +ATOM 738 H2 TIP3 243 -1.043 -2.190 8.569 1.00 0.00 SOLV +ATOM 739 OH2 TIP3 244 6.685 0.424 9.450 1.00 0.00 SOLV +ATOM 740 H1 TIP3 244 6.857 0.287 8.498 1.00 0.00 SOLV +ATOM 741 H2 TIP3 244 6.696 1.404 9.502 1.00 0.00 SOLV +ATOM 742 OH2 TIP3 245 6.362 -3.526 9.015 1.00 0.00 SOLV +ATOM 743 H1 TIP3 245 5.917 -3.528 8.142 1.00 0.00 SOLV +ATOM 744 H2 TIP3 245 7.216 -3.923 8.780 1.00 0.00 SOLV +ATOM 745 OH2 TIP3 246 5.621 -6.530 8.205 1.00 0.00 SOLV +ATOM 746 H1 TIP3 246 5.725 -6.189 9.115 1.00 0.00 SOLV +ATOM 747 H2 TIP3 246 4.660 -6.709 8.198 1.00 0.00 SOLV +ATOM 748 OH2 TIP3 247 -6.759 7.296 8.789 1.00 0.00 SOLV +ATOM 749 H1 TIP3 247 -6.731 7.392 9.768 1.00 0.00 SOLV +ATOM 750 H2 TIP3 247 -5.896 6.855 8.637 1.00 0.00 SOLV +TER 751 TIP3 247 +END