diff --git a/examples/aceff_examples/alanine-dipeptide-explicit.pdb b/examples/aceff_examples/alanine-dipeptide-explicit.pdb new file mode 100644 index 000000000..250044dea --- /dev/null +++ b/examples/aceff_examples/alanine-dipeptide-explicit.pdb @@ -0,0 +1,3023 @@ +REMARK 1 CREATED WITH OPENMM 5.2, 2013-10-01 +REMARK 1 CRYST1 ADDED MANUALLY BY JDC 2016-06-02 +CRYST1 32.853 32.862 31.855 90.00 90.00 90.00 P 1 1 +ATOM 1 H1 ACE A 1 15.908 11.969 16.089 1.00 0.00 H +ATOM 2 CH3 ACE A 1 15.377 12.899 15.886 1.00 0.00 C +ATOM 3 H2 ACE A 1 14.471 12.940 16.490 1.00 0.00 H +ATOM 4 H3 ACE A 1 15.112 12.945 14.830 1.00 0.00 H +ATOM 5 C ACE A 1 16.244 14.114 16.225 1.00 0.00 C +ATOM 6 O ACE A 1 17.382 13.964 16.665 1.00 0.00 O +ATOM 7 N ALA A 2 15.699 15.314 16.018 1.00 0.00 N +ATOM 8 H ALA A 2 14.759 15.386 15.655 1.00 0.00 H +ATOM 9 CA ALA A 2 16.418 16.541 16.300 1.00 0.00 C +ATOM 10 HA ALA A 2 16.683 16.572 17.357 1.00 0.00 H +ATOM 11 CB ALA A 2 17.696 16.630 15.473 1.00 0.00 C +ATOM 12 HB1 ALA A 2 17.446 16.609 14.413 1.00 0.00 H +ATOM 13 HB2 ALA A 2 18.215 17.560 15.705 1.00 0.00 H +ATOM 14 HB3 ALA A 2 18.343 15.785 15.711 1.00 0.00 H +ATOM 15 C ALA A 2 15.568 17.761 15.975 1.00 0.00 C +ATOM 16 O ALA A 2 14.428 17.628 15.534 1.00 0.00 O +ATOM 17 N NME A 3 16.126 18.953 16.194 1.00 0.00 N +ATOM 18 H NME A 3 17.066 19.012 16.558 1.00 0.00 H +ATOM 19 C NME A 3 15.420 20.190 15.926 1.00 0.00 C +ATOM 20 H1 NME A 3 14.425 19.965 15.540 1.00 0.00 H +ATOM 21 H2 NME A 3 15.330 20.766 16.847 1.00 0.00 H +ATOM 22 H3 NME A 3 15.972 20.771 15.187 1.00 0.00 H +TER 23 NME A 3 +ATOM 24 O HOH B 1 28.414 24.909 23.615 1.00 0.00 O +ATOM 25 H1 HOH B 1 28.334 23.995 23.344 1.00 0.00 H +ATOM 26 H2 HOH B 1 28.001 25.406 22.909 1.00 0.00 H +TER 27 HOH B 1 +ATOM 28 O HOH C 1 26.546 26.687 25.496 1.00 0.00 O +ATOM 29 H1 HOH C 1 25.770 26.207 25.786 1.00 0.00 H +ATOM 30 H2 HOH C 1 27.197 26.008 25.321 1.00 0.00 H +TER 31 HOH C 1 +ATOM 32 O HOH D 1 20.563 26.999 26.373 1.00 0.00 O +ATOM 33 H1 HOH D 1 19.731 26.744 26.773 1.00 0.00 H +ATOM 34 H2 HOH D 1 21.171 27.070 27.109 1.00 0.00 H +TER 35 HOH D 1 +ATOM 36 O HOH E 1 18.972 21.959 20.158 1.00 0.00 O +ATOM 37 H1 HOH E 1 18.083 22.301 20.056 1.00 0.00 H +ATOM 38 H2 HOH E 1 19.256 21.760 19.266 1.00 0.00 H +TER 39 HOH E 1 +ATOM 40 O HOH F 1 16.935 24.560 26.042 1.00 0.00 O +ATOM 41 H1 HOH F 1 17.507 23.792 26.042 1.00 0.00 H +ATOM 42 H2 HOH F 1 16.935 24.859 25.132 1.00 0.00 H +TER 43 HOH F 1 +ATOM 44 O HOH G 1 25.987 29.363 25.503 1.00 0.00 O +ATOM 45 H1 HOH G 1 25.918 28.422 25.342 1.00 0.00 H +ATOM 46 H2 HOH G 1 26.749 29.453 26.075 1.00 0.00 H +TER 47 HOH G 1 +ATOM 48 O HOH H 1 18.178 19.968 27.829 1.00 0.00 O +ATOM 49 H1 HOH H 1 17.998 19.071 28.109 1.00 0.00 H +ATOM 50 H2 HOH H 1 17.776 20.516 28.503 1.00 0.00 H +TER 51 HOH H 1 +ATOM 52 O HOH I 1 27.017 22.170 25.730 1.00 0.00 O +ATOM 53 H1 HOH I 1 27.394 21.297 25.617 1.00 0.00 H +ATOM 54 H2 HOH I 1 26.919 22.506 24.839 1.00 0.00 H +TER 55 HOH I 1 +ATOM 56 O HOH J 1 21.148 20.543 21.191 1.00 0.00 O +ATOM 57 H1 HOH J 1 21.255 21.443 21.498 1.00 0.00 H +ATOM 58 H2 HOH J 1 20.237 20.494 20.901 1.00 0.00 H +TER 59 HOH J 1 +ATOM 60 O HOH K 1 18.796 22.465 26.437 1.00 0.00 O +ATOM 61 H1 HOH K 1 19.477 22.728 27.055 1.00 0.00 H +ATOM 62 H2 HOH K 1 18.481 21.625 26.771 1.00 0.00 H +TER 63 HOH K 1 +ATOM 64 O HOH L 1 22.989 23.511 25.524 1.00 0.00 O +ATOM 65 H1 HOH L 1 23.496 24.009 26.165 1.00 0.00 H +ATOM 66 H2 HOH L 1 23.520 22.735 25.348 1.00 0.00 H +TER 67 HOH L 1 +ATOM 68 O HOH M 1 21.272 18.151 29.790 1.00 0.00 O +ATOM 69 H1 HOH M 1 21.274 18.668 28.985 1.00 0.00 H +ATOM 70 H2 HOH M 1 20.443 17.674 29.767 1.00 0.00 H +TER 71 HOH M 1 +ATOM 72 O HOH N 1 27.659 28.263 21.289 1.00 0.00 O +ATOM 73 H1 HOH N 1 27.041 28.728 20.726 1.00 0.00 H +ATOM 74 H2 HOH N 1 28.172 28.956 21.706 1.00 0.00 H +TER 75 HOH N 1 +ATOM 76 O HOH O 1 22.523 27.791 27.968 1.00 0.00 O +ATOM 77 H1 HOH O 1 22.189 28.418 28.610 1.00 0.00 H +ATOM 78 H2 HOH O 1 22.699 28.317 27.188 1.00 0.00 H +TER 79 HOH O 1 +ATOM 80 O HOH P 1 20.954 19.862 27.797 1.00 0.00 O +ATOM 81 H1 HOH P 1 21.295 20.706 27.503 1.00 0.00 H +ATOM 82 H2 HOH P 1 20.015 20.011 27.914 1.00 0.00 H +TER 83 HOH P 1 +ATOM 84 O HOH Q 1 21.734 29.759 29.783 1.00 0.00 O +ATOM 85 H1 HOH Q 1 22.352 30.434 29.501 1.00 0.00 H +ATOM 86 H2 HOH Q 1 20.874 30.168 29.691 1.00 0.00 H +TER 87 HOH Q 1 +ATOM 88 O HOH R 1 17.028 28.949 18.663 1.00 0.00 O +ATOM 89 H1 HOH R 1 16.650 29.437 17.932 1.00 0.00 H +ATOM 90 H2 HOH R 1 17.285 29.621 19.294 1.00 0.00 H +TER 91 HOH R 1 +ATOM 92 O HOH S 1 24.637 17.350 24.122 1.00 0.00 O +ATOM 93 H1 HOH S 1 24.944 16.795 23.405 1.00 0.00 H +ATOM 94 H2 HOH S 1 23.707 17.485 23.939 1.00 0.00 H +TER 95 HOH S 1 +ATOM 96 O HOH T 1 29.587 27.970 27.741 1.00 0.00 O +ATOM 97 H1 HOH T 1 30.003 27.756 26.906 1.00 0.00 H +ATOM 98 H2 HOH T 1 30.311 28.227 28.312 1.00 0.00 H +TER 99 HOH T 1 +ATOM 100 O HOH U 1 27.025 25.415 20.858 1.00 0.00 O +ATOM 101 H1 HOH U 1 26.098 25.349 21.087 1.00 0.00 H +ATOM 102 H2 HOH U 1 27.177 26.353 20.743 1.00 0.00 H +TER 103 HOH U 1 +ATOM 104 O HOH V 1 27.012 21.687 17.855 1.00 0.00 O +ATOM 105 H1 HOH V 1 26.072 21.848 17.940 1.00 0.00 H +ATOM 106 H2 HOH V 1 27.330 22.406 17.308 1.00 0.00 H +TER 107 HOH V 1 +ATOM 108 O HOH W 1 31.054 26.977 21.361 1.00 0.00 O +ATOM 109 H1 HOH W 1 30.436 26.639 20.714 1.00 0.00 H +ATOM 110 H2 HOH W 1 31.037 26.333 22.069 1.00 0.00 H +TER 111 HOH W 1 +ATOM 112 O HOH X 1 30.497 23.156 28.778 1.00 0.00 O +ATOM 113 H1 HOH X 1 30.084 23.981 29.032 1.00 0.00 H +ATOM 114 H2 HOH X 1 29.765 22.570 28.586 1.00 0.00 H +TER 115 HOH X 1 +ATOM 116 O HOH Y 1 22.630 25.942 23.640 1.00 0.00 O +ATOM 117 H1 HOH Y 1 22.226 25.229 23.144 1.00 0.00 H +ATOM 118 H2 HOH Y 1 22.717 25.597 24.529 1.00 0.00 H +TER 119 HOH Y 1 +ATOM 120 O HOH Z 1 23.098 29.628 25.804 1.00 0.00 O +ATOM 121 H1 HOH Z 1 22.801 29.023 25.125 1.00 0.00 H +ATOM 122 H2 HOH Z 1 24.048 29.666 25.693 1.00 0.00 H +TER 123 HOH Z 1 +ATOM 124 O HOH A 1 21.343 22.716 27.420 1.00 0.00 O +ATOM 125 H1 HOH A 1 21.895 22.826 26.645 1.00 0.00 H +ATOM 126 H2 HOH A 1 21.858 23.090 28.135 1.00 0.00 H +TER 127 HOH A 1 +ATOM 128 O HOH B 1 29.231 26.216 18.369 1.00 0.00 O +ATOM 129 H1 HOH B 1 29.670 25.378 18.222 1.00 0.00 H +ATOM 130 H2 HOH B 1 29.944 26.849 18.455 1.00 0.00 H +TER 131 HOH B 1 +ATOM 132 O HOH C 1 19.331 24.836 21.140 1.00 0.00 O +ATOM 133 H1 HOH C 1 19.211 25.562 20.529 1.00 0.00 H +ATOM 134 H2 HOH C 1 19.021 24.067 20.663 1.00 0.00 H +TER 135 HOH C 1 +ATOM 136 O HOH D 1 16.969 28.008 26.947 1.00 0.00 O +ATOM 137 H1 HOH D 1 17.047 28.143 26.003 1.00 0.00 H +ATOM 138 H2 HOH D 1 17.583 27.299 27.140 1.00 0.00 H +TER 139 HOH D 1 +ATOM 140 O HOH E 1 18.214 29.708 23.358 1.00 0.00 O +ATOM 141 H1 HOH E 1 17.807 29.849 22.503 1.00 0.00 H +ATOM 142 H2 HOH E 1 19.105 29.424 23.155 1.00 0.00 H +TER 143 HOH E 1 +ATOM 144 O HOH F 1 17.025 29.049 29.487 1.00 0.00 O +ATOM 145 H1 HOH F 1 17.188 28.580 28.669 1.00 0.00 H +ATOM 146 H2 HOH F 1 17.490 28.542 30.152 1.00 0.00 H +TER 147 HOH F 1 +ATOM 148 O HOH G 1 21.797 18.180 24.523 1.00 0.00 O +ATOM 149 H1 HOH G 1 21.354 18.961 24.191 1.00 0.00 H +ATOM 150 H2 HOH G 1 22.356 18.503 25.230 1.00 0.00 H +TER 151 HOH G 1 +ATOM 152 O HOH H 1 24.913 17.801 19.403 1.00 0.00 O +ATOM 153 H1 HOH H 1 24.288 17.797 20.129 1.00 0.00 H +ATOM 154 H2 HOH H 1 24.826 16.934 19.007 1.00 0.00 H +TER 155 HOH H 1 +ATOM 156 O HOH I 1 23.835 18.724 26.382 1.00 0.00 O +ATOM 157 H1 HOH I 1 24.132 19.631 26.301 1.00 0.00 H +ATOM 158 H2 HOH I 1 24.383 18.236 25.768 1.00 0.00 H +TER 159 HOH I 1 +ATOM 160 O HOH J 1 21.589 23.303 22.251 1.00 0.00 O +ATOM 161 H1 HOH J 1 21.363 23.087 23.156 1.00 0.00 H +ATOM 162 H2 HOH J 1 20.808 23.736 21.906 1.00 0.00 H +TER 163 HOH J 1 +ATOM 164 O HOH K 1 28.818 23.309 20.850 1.00 0.00 O +ATOM 165 H1 HOH K 1 28.219 24.033 20.666 1.00 0.00 H +ATOM 166 H2 HOH K 1 29.366 23.247 20.068 1.00 0.00 H +TER 167 HOH K 1 +ATOM 168 O HOH L 1 27.425 21.946 22.880 1.00 0.00 O +ATOM 169 H1 HOH L 1 27.818 22.263 22.067 1.00 0.00 H +ATOM 170 H2 HOH L 1 27.787 21.067 22.995 1.00 0.00 H +TER 171 HOH L 1 +ATOM 172 O HOH M 1 16.461 18.536 25.103 1.00 0.00 O +ATOM 173 H1 HOH M 1 16.173 19.106 25.816 1.00 0.00 H +ATOM 174 H2 HOH M 1 17.206 18.056 25.467 1.00 0.00 H +TER 175 HOH M 1 +ATOM 176 O HOH N 1 28.010 24.536 26.975 1.00 0.00 O +ATOM 177 H1 HOH N 1 27.278 25.045 27.324 1.00 0.00 H +ATOM 178 H2 HOH N 1 27.613 23.719 26.674 1.00 0.00 H +TER 179 HOH N 1 +ATOM 180 O HOH O 1 24.448 21.212 25.381 1.00 0.00 O +ATOM 181 H1 HOH O 1 24.452 20.771 24.531 1.00 0.00 H +ATOM 182 H2 HOH O 1 25.343 21.534 25.488 1.00 0.00 H +TER 183 HOH O 1 +ATOM 184 O HOH P 1 20.298 21.094 24.340 1.00 0.00 O +ATOM 185 H1 HOH P 1 19.958 21.572 25.097 1.00 0.00 H +ATOM 186 H2 HOH P 1 19.536 20.641 23.980 1.00 0.00 H +TER 187 HOH P 1 +ATOM 188 O HOH Q 1 24.510 22.213 18.371 1.00 0.00 O +ATOM 189 H1 HOH Q 1 24.631 22.172 19.320 1.00 0.00 H +ATOM 190 H2 HOH Q 1 24.125 23.075 18.216 1.00 0.00 H +TER 191 HOH Q 1 +ATOM 192 O HOH R 1 28.473 19.990 26.388 1.00 0.00 O +ATOM 193 H1 HOH R 1 28.490 20.441 27.232 1.00 0.00 H +ATOM 194 H2 HOH R 1 28.224 19.090 26.601 1.00 0.00 H +TER 195 HOH R 1 +ATOM 196 O HOH S 1 23.522 24.523 17.770 1.00 0.00 O +ATOM 197 H1 HOH S 1 22.954 24.075 17.143 1.00 0.00 H +ATOM 198 H2 HOH S 1 24.231 24.882 17.236 1.00 0.00 H +TER 199 HOH S 1 +ATOM 200 O HOH T 1 24.749 25.272 27.127 1.00 0.00 O +ATOM 201 H1 HOH T 1 25.116 24.798 27.873 1.00 0.00 H +ATOM 202 H2 HOH T 1 24.559 26.146 27.468 1.00 0.00 H +TER 203 HOH T 1 +ATOM 204 O HOH U 1 17.613 20.016 23.257 1.00 0.00 O +ATOM 205 H1 HOH U 1 17.328 19.652 24.094 1.00 0.00 H +ATOM 206 H2 HOH U 1 17.551 19.284 22.643 1.00 0.00 H +TER 207 HOH U 1 +ATOM 208 O HOH V 1 22.539 24.313 29.446 1.00 0.00 O +ATOM 209 H1 HOH V 1 22.235 25.192 29.671 1.00 0.00 H +ATOM 210 H2 HOH V 1 23.493 24.373 29.481 1.00 0.00 H +TER 211 HOH V 1 +ATOM 212 O HOH W 1 21.067 28.519 20.042 1.00 0.00 O +ATOM 213 H1 HOH W 1 20.293 27.979 19.882 1.00 0.00 H +ATOM 214 H2 HOH W 1 21.796 28.000 19.704 1.00 0.00 H +TER 215 HOH W 1 +ATOM 216 O HOH X 1 27.287 18.909 19.978 1.00 0.00 O +ATOM 217 H1 HOH X 1 26.473 18.411 19.902 1.00 0.00 H +ATOM 218 H2 HOH X 1 27.093 19.749 19.562 1.00 0.00 H +TER 219 HOH X 1 +ATOM 220 O HOH Y 1 30.002 23.281 18.274 1.00 0.00 O +ATOM 221 H1 HOH Y 1 30.890 23.593 18.099 1.00 0.00 H +ATOM 222 H2 HOH Y 1 29.972 22.408 17.882 1.00 0.00 H +TER 223 HOH Y 1 +ATOM 224 O HOH Z 1 21.111 28.187 23.680 1.00 0.00 O +ATOM 225 H1 HOH Z 1 21.629 27.384 23.626 1.00 0.00 H +ATOM 226 H2 HOH Z 1 20.659 28.125 24.522 1.00 0.00 H +TER 227 HOH Z 1 +ATOM 228 O HOH A 1 25.998 29.454 18.953 1.00 0.00 O +ATOM 229 H1 HOH A 1 26.339 30.198 18.457 1.00 0.00 H +ATOM 230 H2 HOH A 1 25.169 29.767 19.315 1.00 0.00 H +TER 231 HOH A 1 +ATOM 232 O HOH B 1 28.880 28.775 24.318 1.00 0.00 O +ATOM 233 H1 HOH B 1 29.233 28.178 23.658 1.00 0.00 H +ATOM 234 H2 HOH B 1 27.997 28.450 24.488 1.00 0.00 H +TER 235 HOH B 1 +ATOM 236 O HOH C 1 24.967 29.535 21.725 1.00 0.00 O +ATOM 237 H1 HOH C 1 25.654 30.082 22.105 1.00 0.00 H +ATOM 238 H2 HOH C 1 24.180 30.079 21.760 1.00 0.00 H +TER 239 HOH C 1 +ATOM 240 O HOH D 1 17.106 25.152 17.216 1.00 0.00 O +ATOM 241 H1 HOH D 1 17.975 25.435 17.500 1.00 0.00 H +ATOM 242 H2 HOH D 1 16.615 25.966 17.101 1.00 0.00 H +TER 243 HOH D 1 +ATOM 244 O HOH E 1 24.269 26.540 21.337 1.00 0.00 O +ATOM 245 H1 HOH E 1 24.726 27.350 21.563 1.00 0.00 H +ATOM 246 H2 HOH E 1 23.918 26.222 22.169 1.00 0.00 H +TER 247 HOH E 1 +ATOM 248 O HOH F 1 20.171 16.883 21.809 1.00 0.00 O +ATOM 249 H1 HOH F 1 20.042 16.875 22.758 1.00 0.00 H +ATOM 250 H2 HOH F 1 19.347 17.222 21.458 1.00 0.00 H +TER 251 HOH F 1 +ATOM 252 O HOH G 1 27.846 30.053 27.284 1.00 0.00 O +ATOM 253 H1 HOH G 1 28.488 29.353 27.397 1.00 0.00 H +ATOM 254 H2 HOH G 1 28.371 30.833 27.104 1.00 0.00 H +TER 255 HOH G 1 +ATOM 256 O HOH H 1 19.091 26.970 19.344 1.00 0.00 O +ATOM 257 H1 HOH H 1 18.483 27.709 19.354 1.00 0.00 H +ATOM 258 H2 HOH H 1 19.566 27.059 18.518 1.00 0.00 H +TER 259 HOH H 1 +ATOM 260 O HOH I 1 28.664 21.135 29.020 1.00 0.00 O +ATOM 261 H1 HOH I 1 29.032 20.314 29.348 1.00 0.00 H +ATOM 262 H2 HOH I 1 27.804 21.195 29.436 1.00 0.00 H +TER 263 HOH I 1 +ATOM 264 O HOH J 1 23.999 22.369 21.245 1.00 0.00 O +ATOM 265 H1 HOH J 1 23.290 22.838 21.686 1.00 0.00 H +ATOM 266 H2 HOH J 1 24.283 21.711 21.879 1.00 0.00 H +TER 267 HOH J 1 +ATOM 268 O HOH K 1 25.624 23.789 29.244 1.00 0.00 O +ATOM 269 H1 HOH K 1 26.123 24.263 29.909 1.00 0.00 H +ATOM 270 H2 HOH K 1 25.766 22.865 29.451 1.00 0.00 H +TER 271 HOH K 1 +ATOM 272 O HOH L 1 28.030 19.094 22.684 1.00 0.00 O +ATOM 273 H1 HOH L 1 27.907 19.113 21.735 1.00 0.00 H +ATOM 274 H2 HOH L 1 28.979 19.142 22.804 1.00 0.00 H +TER 275 HOH L 1 +ATOM 276 O HOH M 1 22.202 20.677 18.620 1.00 0.00 O +ATOM 277 H1 HOH M 1 23.051 21.114 18.554 1.00 0.00 H +ATOM 278 H2 HOH M 1 21.835 20.989 19.447 1.00 0.00 H +TER 279 HOH M 1 +ATOM 280 O HOH N 1 21.101 26.931 17.093 1.00 0.00 O +ATOM 281 H1 HOH N 1 21.867 26.819 17.656 1.00 0.00 H +ATOM 282 H2 HOH N 1 21.179 26.234 16.441 1.00 0.00 H +TER 283 HOH N 1 +ATOM 284 O HOH O 1 19.796 24.363 17.777 1.00 0.00 O +ATOM 285 H1 HOH O 1 19.876 23.416 17.888 1.00 0.00 H +ATOM 286 H2 HOH O 1 20.688 24.694 17.883 1.00 0.00 H +TER 287 HOH O 1 +ATOM 288 O HOH P 1 24.225 28.906 16.567 1.00 0.00 O +ATOM 289 H1 HOH P 1 24.120 28.291 17.293 1.00 0.00 H +ATOM 290 H2 HOH P 1 24.058 28.383 15.783 1.00 0.00 H +TER 291 HOH P 1 +ATOM 292 O HOH Q 1 27.466 27.968 17.171 1.00 0.00 O +ATOM 293 H1 HOH Q 1 26.917 28.415 17.815 1.00 0.00 H +ATOM 294 H2 HOH Q 1 28.087 27.463 17.695 1.00 0.00 H +TER 295 HOH Q 1 +ATOM 296 O HOH R 1 23.133 26.927 19.068 1.00 0.00 O +ATOM 297 H1 HOH R 1 23.555 26.761 19.911 1.00 0.00 H +ATOM 298 H2 HOH R 1 23.258 26.117 18.573 1.00 0.00 H +TER 299 HOH R 1 +ATOM 300 O HOH S 1 25.646 25.951 16.315 1.00 0.00 O +ATOM 301 H1 HOH S 1 26.166 25.236 15.949 1.00 0.00 H +ATOM 302 H2 HOH S 1 26.293 26.590 16.615 1.00 0.00 H +TER 303 HOH S 1 +ATOM 304 O HOH T 1 24.549 18.430 28.987 1.00 0.00 O +ATOM 305 H1 HOH T 1 24.101 18.453 28.142 1.00 0.00 H +ATOM 306 H2 HOH T 1 23.916 18.032 29.584 1.00 0.00 H +TER 307 HOH T 1 +ATOM 308 O HOH U 1 24.955 27.326 29.608 1.00 0.00 O +ATOM 309 H1 HOH U 1 25.374 28.169 29.436 1.00 0.00 H +ATOM 310 H2 HOH U 1 24.036 27.463 29.379 1.00 0.00 H +TER 311 HOH U 1 +ATOM 312 O HOH V 1 29.630 25.611 29.568 1.00 0.00 O +ATOM 313 H1 HOH V 1 29.104 26.135 28.965 1.00 0.00 H +ATOM 314 H2 HOH V 1 29.973 26.244 30.199 1.00 0.00 H +TER 315 HOH V 1 +ATOM 316 O HOH W 1 22.029 23.001 16.013 1.00 0.00 O +ATOM 317 H1 HOH W 1 21.828 22.137 16.375 1.00 0.00 H +ATOM 318 H2 HOH W 1 21.858 22.914 15.076 1.00 0.00 H +TER 319 HOH W 1 +ATOM 320 O HOH X 1 29.508 17.811 18.542 1.00 0.00 O +ATOM 321 H1 HOH X 1 29.788 16.968 18.898 1.00 0.00 H +ATOM 322 H2 HOH X 1 28.734 18.044 19.056 1.00 0.00 H +TER 323 HOH X 1 +ATOM 324 O HOH Y 1 20.827 20.101 16.001 1.00 0.00 O +ATOM 325 H1 HOH Y 1 21.130 20.107 15.093 1.00 0.00 H +ATOM 326 H2 HOH Y 1 21.567 19.750 16.498 1.00 0.00 H +TER 327 HOH Y 1 +ATOM 328 O HOH Z 1 24.046 19.044 16.987 1.00 0.00 O +ATOM 329 H1 HOH Z 1 23.698 18.366 16.407 1.00 0.00 H +ATOM 330 H2 HOH Z 1 24.247 18.583 17.801 1.00 0.00 H +TER 331 HOH Z 1 +ATOM 332 O HOH A 1 19.850 29.405 16.834 1.00 0.00 O +ATOM 333 H1 HOH A 1 20.288 29.948 17.490 1.00 0.00 H +ATOM 334 H2 HOH A 1 20.335 28.580 16.844 1.00 0.00 H +TER 335 HOH A 1 +ATOM 336 O HOH B 1 21.661 30.525 21.946 1.00 0.00 O +ATOM 337 H1 HOH B 1 21.361 30.401 22.847 1.00 0.00 H +ATOM 338 H2 HOH B 1 21.555 29.665 21.538 1.00 0.00 H +TER 339 HOH B 1 +ATOM 340 O HOH C 1 17.386 25.573 23.383 1.00 0.00 O +ATOM 341 H1 HOH C 1 16.731 25.304 22.739 1.00 0.00 H +ATOM 342 H2 HOH C 1 18.224 25.463 22.933 1.00 0.00 H +TER 343 HOH C 1 +ATOM 344 O HOH D 1 30.335 20.367 17.605 1.00 0.00 O +ATOM 345 H1 HOH D 1 30.754 20.180 16.765 1.00 0.00 H +ATOM 346 H2 HOH D 1 30.029 19.515 17.915 1.00 0.00 H +TER 347 HOH D 1 +ATOM 348 O HOH E 1 18.424 25.958 27.924 1.00 0.00 O +ATOM 349 H1 HOH E 1 18.791 25.871 28.803 1.00 0.00 H +ATOM 350 H2 HOH E 1 17.855 25.195 27.824 1.00 0.00 H +TER 351 HOH E 1 +ATOM 352 O HOH F 1 16.600 22.783 19.326 1.00 0.00 O +ATOM 353 H1 HOH F 1 15.697 23.046 19.151 1.00 0.00 H +ATOM 354 H2 HOH F 1 17.084 23.054 18.546 1.00 0.00 H +TER 355 HOH F 1 +ATOM 356 O HOH G 1 19.143 21.839 17.235 1.00 0.00 O +ATOM 357 H1 HOH G 1 19.852 21.418 16.750 1.00 0.00 H +ATOM 358 H2 HOH G 1 18.427 21.907 16.604 1.00 0.00 H +TER 359 HOH G 1 +ATOM 360 O HOH H 1 18.479 17.144 26.178 1.00 0.00 O +ATOM 361 H1 HOH H 1 19.127 16.594 25.737 1.00 0.00 H +ATOM 362 H2 HOH H 1 18.900 17.398 26.999 1.00 0.00 H +TER 363 HOH H 1 +ATOM 364 O HOH I 1 18.233 17.299 28.920 1.00 0.00 O +ATOM 365 H1 HOH I 1 17.884 17.756 29.686 1.00 0.00 H +ATOM 366 H2 HOH I 1 17.901 16.405 29.003 1.00 0.00 H +TER 367 HOH I 1 +ATOM 368 O HOH J 1 29.123 16.711 28.408 1.00 0.00 O +ATOM 369 H1 HOH J 1 28.249 17.044 28.206 1.00 0.00 H +ATOM 370 H2 HOH J 1 29.014 16.238 29.234 1.00 0.00 H +TER 371 HOH J 1 +ATOM 372 O HOH K 1 30.031 18.918 29.793 1.00 0.00 O +ATOM 373 H1 HOH K 1 29.702 18.103 29.413 1.00 0.00 H +ATOM 374 H2 HOH K 1 30.979 18.875 29.669 1.00 0.00 H +TER 375 HOH K 1 +ATOM 376 O HOH L 1 26.871 17.628 27.348 1.00 0.00 O +ATOM 377 H1 HOH L 1 26.088 18.102 27.627 1.00 0.00 H +ATOM 378 H2 HOH L 1 26.577 16.723 27.239 1.00 0.00 H +TER 379 HOH L 1 +ATOM 380 O HOH M 1 18.215 17.933 19.869 1.00 0.00 O +ATOM 381 H1 HOH M 1 18.973 18.045 19.295 1.00 0.00 H +ATOM 382 H2 HOH M 1 17.753 18.769 19.823 1.00 0.00 H +TER 383 HOH M 1 +ATOM 384 O HOH N 1 24.756 20.046 22.859 1.00 0.00 O +ATOM 385 H1 HOH N 1 23.944 19.672 22.519 1.00 0.00 H +ATOM 386 H2 HOH N 1 25.260 19.291 23.161 1.00 0.00 H +TER 387 HOH N 1 +ATOM 388 O HOH O 1 29.259 16.711 24.098 1.00 0.00 O +ATOM 389 H1 HOH O 1 29.862 17.283 24.572 1.00 0.00 H +ATOM 390 H2 HOH O 1 28.518 17.275 23.875 1.00 0.00 H +TER 391 HOH O 1 +ATOM 392 O HOH P 1 20.587 18.459 18.409 1.00 0.00 O +ATOM 393 H1 HOH P 1 21.117 17.672 18.280 1.00 0.00 H +ATOM 394 H2 HOH P 1 21.220 19.138 18.643 1.00 0.00 H +TER 395 HOH P 1 +ATOM 396 O HOH Q 1 22.781 18.196 21.464 1.00 0.00 O +ATOM 397 H1 HOH Q 1 22.151 17.495 21.631 1.00 0.00 H +ATOM 398 H2 HOH Q 1 22.242 18.957 21.247 1.00 0.00 H +TER 399 HOH Q 1 +ATOM 400 O HOH R 1 28.414 24.909 4.841 1.00 0.00 O +ATOM 401 H1 HOH R 1 28.334 23.995 4.570 1.00 0.00 H +ATOM 402 H2 HOH R 1 28.001 25.406 4.135 1.00 0.00 H +TER 403 HOH R 1 +ATOM 404 O HOH S 1 26.546 26.687 6.721 1.00 0.00 O +ATOM 405 H1 HOH S 1 25.770 26.207 7.011 1.00 0.00 H +ATOM 406 H2 HOH S 1 27.197 26.008 6.547 1.00 0.00 H +TER 407 HOH S 1 +ATOM 408 O HOH T 1 20.563 26.999 7.599 1.00 0.00 O +ATOM 409 H1 HOH T 1 19.731 26.744 7.999 1.00 0.00 H +ATOM 410 H2 HOH T 1 21.171 27.070 8.335 1.00 0.00 H +TER 411 HOH T 1 +ATOM 412 O HOH U 1 16.935 24.560 7.267 1.00 0.00 O +ATOM 413 H1 HOH U 1 17.507 23.792 7.268 1.00 0.00 H +ATOM 414 H2 HOH U 1 16.935 24.859 6.358 1.00 0.00 H +TER 415 HOH U 1 +ATOM 416 O HOH V 1 25.987 29.363 6.728 1.00 0.00 O +ATOM 417 H1 HOH V 1 25.918 28.422 6.567 1.00 0.00 H +ATOM 418 H2 HOH V 1 26.749 29.453 7.301 1.00 0.00 H +TER 419 HOH V 1 +ATOM 420 O HOH W 1 18.178 19.968 9.054 1.00 0.00 O +ATOM 421 H1 HOH W 1 17.998 19.071 9.334 1.00 0.00 H +ATOM 422 H2 HOH W 1 17.776 20.516 9.729 1.00 0.00 H +TER 423 HOH W 1 +ATOM 424 O HOH X 1 27.017 22.170 6.955 1.00 0.00 O +ATOM 425 H1 HOH X 1 27.394 21.297 6.843 1.00 0.00 H +ATOM 426 H2 HOH X 1 26.919 22.506 6.064 1.00 0.00 H +TER 427 HOH X 1 +ATOM 428 O HOH Y 1 21.148 20.543 2.417 1.00 0.00 O +ATOM 429 H1 HOH Y 1 21.255 21.443 2.724 1.00 0.00 H +ATOM 430 H2 HOH Y 1 20.237 20.494 2.127 1.00 0.00 H +TER 431 HOH Y 1 +ATOM 432 O HOH Z 1 18.796 22.465 7.662 1.00 0.00 O +ATOM 433 H1 HOH Z 1 19.477 22.728 8.281 1.00 0.00 H +ATOM 434 H2 HOH Z 1 18.481 21.625 7.996 1.00 0.00 H +TER 435 HOH Z 1 +ATOM 436 O HOH A 1 22.989 23.511 6.750 1.00 0.00 O +ATOM 437 H1 HOH A 1 23.496 24.009 7.390 1.00 0.00 H +ATOM 438 H2 HOH A 1 23.520 22.735 6.574 1.00 0.00 H +TER 439 HOH A 1 +ATOM 440 O HOH B 1 21.272 18.151 11.016 1.00 0.00 O +ATOM 441 H1 HOH B 1 21.274 18.668 10.211 1.00 0.00 H +ATOM 442 H2 HOH B 1 20.443 17.674 10.993 1.00 0.00 H +TER 443 HOH B 1 +ATOM 444 O HOH C 1 27.659 28.263 2.515 1.00 0.00 O +ATOM 445 H1 HOH C 1 27.041 28.728 1.951 1.00 0.00 H +ATOM 446 H2 HOH C 1 28.172 28.956 2.932 1.00 0.00 H +TER 447 HOH C 1 +ATOM 448 O HOH D 1 22.523 27.791 9.193 1.00 0.00 O +ATOM 449 H1 HOH D 1 22.189 28.418 9.835 1.00 0.00 H +ATOM 450 H2 HOH D 1 22.699 28.317 8.414 1.00 0.00 H +TER 451 HOH D 1 +ATOM 452 O HOH E 1 20.954 19.862 9.023 1.00 0.00 O +ATOM 453 H1 HOH E 1 21.295 20.706 8.728 1.00 0.00 H +ATOM 454 H2 HOH E 1 20.015 20.011 9.140 1.00 0.00 H +TER 455 HOH E 1 +ATOM 456 O HOH F 1 21.734 29.759 11.008 1.00 0.00 O +ATOM 457 H1 HOH F 1 22.352 30.434 10.727 1.00 0.00 H +ATOM 458 H2 HOH F 1 20.874 30.168 10.917 1.00 0.00 H +TER 459 HOH F 1 +ATOM 460 O HOH G 1 24.637 17.350 5.347 1.00 0.00 O +ATOM 461 H1 HOH G 1 24.944 16.795 4.631 1.00 0.00 H +ATOM 462 H2 HOH G 1 23.707 17.485 5.165 1.00 0.00 H +TER 463 HOH G 1 +ATOM 464 O HOH H 1 29.587 27.970 8.967 1.00 0.00 O +ATOM 465 H1 HOH H 1 30.003 27.756 8.132 1.00 0.00 H +ATOM 466 H2 HOH H 1 30.311 28.227 9.537 1.00 0.00 H +TER 467 HOH H 1 +ATOM 468 O HOH I 1 27.025 25.415 2.084 1.00 0.00 O +ATOM 469 H1 HOH I 1 26.098 25.349 2.312 1.00 0.00 H +ATOM 470 H2 HOH I 1 27.177 26.353 1.969 1.00 0.00 H +TER 471 HOH I 1 +ATOM 472 O HOH J 1 31.054 26.977 2.587 1.00 0.00 O +ATOM 473 H1 HOH J 1 30.436 26.639 1.940 1.00 0.00 H +ATOM 474 H2 HOH J 1 31.037 26.333 3.295 1.00 0.00 H +TER 475 HOH J 1 +ATOM 476 O HOH K 1 30.497 23.156 10.004 1.00 0.00 O +ATOM 477 H1 HOH K 1 30.084 23.981 10.258 1.00 0.00 H +ATOM 478 H2 HOH K 1 29.765 22.570 9.811 1.00 0.00 H +TER 479 HOH K 1 +ATOM 480 O HOH L 1 22.630 25.942 4.865 1.00 0.00 O +ATOM 481 H1 HOH L 1 22.226 25.229 4.370 1.00 0.00 H +ATOM 482 H2 HOH L 1 22.717 25.597 5.754 1.00 0.00 H +TER 483 HOH L 1 +ATOM 484 O HOH M 1 23.098 29.628 7.029 1.00 0.00 O +ATOM 485 H1 HOH M 1 22.801 29.023 6.350 1.00 0.00 H +ATOM 486 H2 HOH M 1 24.048 29.666 6.918 1.00 0.00 H +TER 487 HOH M 1 +ATOM 488 O HOH N 1 21.343 22.716 8.645 1.00 0.00 O +ATOM 489 H1 HOH N 1 21.895 22.826 7.871 1.00 0.00 H +ATOM 490 H2 HOH N 1 21.858 23.090 9.361 1.00 0.00 H +TER 491 HOH N 1 +ATOM 492 O HOH O 1 22.190 29.367 13.680 1.00 0.00 O +ATOM 493 H1 HOH O 1 21.293 29.591 13.928 1.00 0.00 H +ATOM 494 H2 HOH O 1 22.216 29.490 12.731 1.00 0.00 H +TER 495 HOH O 1 +ATOM 496 O HOH P 1 21.017 26.238 12.256 1.00 0.00 O +ATOM 497 H1 HOH P 1 20.878 27.110 12.625 1.00 0.00 H +ATOM 498 H2 HOH P 1 20.136 25.895 12.111 1.00 0.00 H +TER 499 HOH P 1 +ATOM 500 O HOH Q 1 19.331 24.836 2.366 1.00 0.00 O +ATOM 501 H1 HOH Q 1 19.211 25.562 1.754 1.00 0.00 H +ATOM 502 H2 HOH Q 1 19.021 24.067 1.889 1.00 0.00 H +TER 503 HOH Q 1 +ATOM 504 O HOH R 1 16.969 28.008 8.173 1.00 0.00 O +ATOM 505 H1 HOH R 1 17.047 28.143 7.229 1.00 0.00 H +ATOM 506 H2 HOH R 1 17.583 27.299 8.366 1.00 0.00 H +TER 507 HOH R 1 +ATOM 508 O HOH S 1 18.214 29.708 4.584 1.00 0.00 O +ATOM 509 H1 HOH S 1 17.807 29.849 3.729 1.00 0.00 H +ATOM 510 H2 HOH S 1 19.105 29.424 4.381 1.00 0.00 H +TER 511 HOH S 1 +ATOM 512 O HOH T 1 17.025 29.049 10.712 1.00 0.00 O +ATOM 513 H1 HOH T 1 17.188 28.580 9.894 1.00 0.00 H +ATOM 514 H2 HOH T 1 17.490 28.542 11.377 1.00 0.00 H +TER 515 HOH T 1 +ATOM 516 O HOH U 1 21.797 18.180 5.749 1.00 0.00 O +ATOM 517 H1 HOH U 1 21.354 18.961 5.417 1.00 0.00 H +ATOM 518 H2 HOH U 1 22.356 18.503 6.456 1.00 0.00 H +TER 519 HOH U 1 +ATOM 520 O HOH V 1 26.084 21.047 11.352 1.00 0.00 O +ATOM 521 H1 HOH V 1 25.622 21.255 12.164 1.00 0.00 H +ATOM 522 H2 HOH V 1 25.682 20.233 11.049 1.00 0.00 H +TER 523 HOH V 1 +ATOM 524 O HOH W 1 31.085 22.267 12.482 1.00 0.00 O +ATOM 525 H1 HOH W 1 30.234 21.968 12.803 1.00 0.00 H +ATOM 526 H2 HOH W 1 30.925 22.512 11.570 1.00 0.00 H +TER 527 HOH W 1 +ATOM 528 O HOH X 1 28.180 23.768 14.582 1.00 0.00 O +ATOM 529 H1 HOH X 1 28.505 22.934 14.242 1.00 0.00 H +ATOM 530 H2 HOH X 1 28.968 24.291 14.729 1.00 0.00 H +TER 531 HOH X 1 +ATOM 532 O HOH Y 1 23.835 18.724 7.607 1.00 0.00 O +ATOM 533 H1 HOH Y 1 24.132 19.631 7.527 1.00 0.00 H +ATOM 534 H2 HOH Y 1 24.383 18.236 6.993 1.00 0.00 H +TER 535 HOH Y 1 +ATOM 536 O HOH Z 1 21.589 23.303 3.477 1.00 0.00 O +ATOM 537 H1 HOH Z 1 21.363 23.087 4.381 1.00 0.00 H +ATOM 538 H2 HOH Z 1 20.808 23.736 3.131 1.00 0.00 H +TER 539 HOH Z 1 +ATOM 540 O HOH A 1 28.818 23.309 2.076 1.00 0.00 O +ATOM 541 H1 HOH A 1 28.219 24.033 1.892 1.00 0.00 H +ATOM 542 H2 HOH A 1 29.366 23.247 1.293 1.00 0.00 H +TER 543 HOH A 1 +ATOM 544 O HOH B 1 24.028 24.202 14.143 1.00 0.00 O +ATOM 545 H1 HOH B 1 23.933 23.261 13.993 1.00 0.00 H +ATOM 546 H2 HOH B 1 24.872 24.423 13.747 1.00 0.00 H +TER 547 HOH B 1 +ATOM 548 O HOH C 1 27.425 21.946 4.106 1.00 0.00 O +ATOM 549 H1 HOH C 1 27.818 22.263 3.293 1.00 0.00 H +ATOM 550 H2 HOH C 1 27.787 21.067 4.220 1.00 0.00 H +TER 551 HOH C 1 +ATOM 552 O HOH D 1 19.160 20.613 12.296 1.00 0.00 O +ATOM 553 H1 HOH D 1 18.766 21.461 12.503 1.00 0.00 H +ATOM 554 H2 HOH D 1 18.471 19.976 12.487 1.00 0.00 H +TER 555 HOH D 1 +ATOM 556 O HOH E 1 25.734 20.697 15.366 1.00 0.00 O +ATOM 557 H1 HOH E 1 25.044 20.504 16.000 1.00 0.00 H +ATOM 558 H2 HOH E 1 26.477 20.980 15.898 1.00 0.00 H +TER 559 HOH E 1 +ATOM 560 O HOH F 1 16.461 18.536 6.329 1.00 0.00 O +ATOM 561 H1 HOH F 1 16.173 19.106 7.042 1.00 0.00 H +ATOM 562 H2 HOH F 1 17.206 18.056 6.692 1.00 0.00 H +TER 563 HOH F 1 +ATOM 564 O HOH G 1 28.010 24.536 8.201 1.00 0.00 O +ATOM 565 H1 HOH G 1 27.278 25.045 8.550 1.00 0.00 H +ATOM 566 H2 HOH G 1 27.613 23.719 7.900 1.00 0.00 H +TER 567 HOH G 1 +ATOM 568 O HOH H 1 24.448 21.212 6.606 1.00 0.00 O +ATOM 569 H1 HOH H 1 24.452 20.771 5.757 1.00 0.00 H +ATOM 570 H2 HOH H 1 25.343 21.534 6.714 1.00 0.00 H +TER 571 HOH H 1 +ATOM 572 O HOH I 1 20.298 21.094 5.566 1.00 0.00 O +ATOM 573 H1 HOH I 1 19.958 21.572 6.322 1.00 0.00 H +ATOM 574 H2 HOH I 1 19.536 20.641 5.206 1.00 0.00 H +TER 575 HOH I 1 +ATOM 576 O HOH J 1 28.473 19.990 7.613 1.00 0.00 O +ATOM 577 H1 HOH J 1 28.490 20.441 8.458 1.00 0.00 H +ATOM 578 H2 HOH J 1 28.224 19.090 7.827 1.00 0.00 H +TER 579 HOH J 1 +ATOM 580 O HOH K 1 18.599 28.424 12.872 1.00 0.00 O +ATOM 581 H1 HOH K 1 18.215 27.784 13.470 1.00 0.00 H +ATOM 582 H2 HOH K 1 18.910 29.128 13.442 1.00 0.00 H +TER 583 HOH K 1 +ATOM 584 O HOH L 1 24.749 25.272 8.353 1.00 0.00 O +ATOM 585 H1 HOH L 1 25.116 24.798 9.099 1.00 0.00 H +ATOM 586 H2 HOH L 1 24.559 26.146 8.694 1.00 0.00 H +TER 587 HOH L 1 +ATOM 588 O HOH M 1 17.613 20.016 4.482 1.00 0.00 O +ATOM 589 H1 HOH M 1 17.328 19.652 5.320 1.00 0.00 H +ATOM 590 H2 HOH M 1 17.551 19.284 3.869 1.00 0.00 H +TER 591 HOH M 1 +ATOM 592 O HOH N 1 22.539 24.313 10.671 1.00 0.00 O +ATOM 593 H1 HOH N 1 22.235 25.192 10.896 1.00 0.00 H +ATOM 594 H2 HOH N 1 23.493 24.373 10.707 1.00 0.00 H +TER 595 HOH N 1 +ATOM 596 O HOH O 1 27.208 27.586 12.948 1.00 0.00 O +ATOM 597 H1 HOH O 1 27.141 26.666 12.693 1.00 0.00 H +ATOM 598 H2 HOH O 1 26.578 27.684 13.662 1.00 0.00 H +TER 599 HOH O 1 +ATOM 600 O HOH P 1 21.111 28.187 4.906 1.00 0.00 O +ATOM 601 H1 HOH P 1 21.629 27.384 4.852 1.00 0.00 H +ATOM 602 H2 HOH P 1 20.659 28.125 5.748 1.00 0.00 H +TER 603 HOH P 1 +ATOM 604 O HOH Q 1 18.595 25.153 11.818 1.00 0.00 O +ATOM 605 H1 HOH Q 1 18.237 25.818 12.406 1.00 0.00 H +ATOM 606 H2 HOH Q 1 18.301 24.321 12.190 1.00 0.00 H +TER 607 HOH Q 1 +ATOM 608 O HOH R 1 21.796 25.612 14.702 1.00 0.00 O +ATOM 609 H1 HOH R 1 21.497 25.757 13.805 1.00 0.00 H +ATOM 610 H2 HOH R 1 22.568 25.052 14.610 1.00 0.00 H +TER 611 HOH R 1 +ATOM 612 O HOH S 1 27.139 30.408 12.698 1.00 0.00 O +ATOM 613 H1 HOH S 1 27.154 29.477 12.480 1.00 0.00 H +ATOM 614 H2 HOH S 1 26.432 30.494 13.337 1.00 0.00 H +TER 615 HOH S 1 +ATOM 616 O HOH T 1 28.880 28.775 5.543 1.00 0.00 O +ATOM 617 H1 HOH T 1 29.233 28.178 4.883 1.00 0.00 H +ATOM 618 H2 HOH T 1 27.997 28.450 5.714 1.00 0.00 H +TER 619 HOH T 1 +ATOM 620 O HOH U 1 24.967 29.535 2.950 1.00 0.00 O +ATOM 621 H1 HOH U 1 25.654 30.082 3.331 1.00 0.00 H +ATOM 622 H2 HOH U 1 24.180 30.079 2.985 1.00 0.00 H +TER 623 HOH U 1 +ATOM 624 O HOH V 1 24.269 26.540 2.563 1.00 0.00 O +ATOM 625 H1 HOH V 1 24.726 27.350 2.789 1.00 0.00 H +ATOM 626 H2 HOH V 1 23.918 26.222 3.395 1.00 0.00 H +TER 627 HOH V 1 +ATOM 628 O HOH W 1 20.171 16.883 3.035 1.00 0.00 O +ATOM 629 H1 HOH W 1 20.042 16.875 3.983 1.00 0.00 H +ATOM 630 H2 HOH W 1 19.347 17.222 2.684 1.00 0.00 H +TER 631 HOH W 1 +ATOM 632 O HOH X 1 27.846 30.053 8.510 1.00 0.00 O +ATOM 633 H1 HOH X 1 28.488 29.353 8.623 1.00 0.00 H +ATOM 634 H2 HOH X 1 28.371 30.833 8.329 1.00 0.00 H +TER 635 HOH X 1 +ATOM 636 O HOH Y 1 28.664 21.135 10.246 1.00 0.00 O +ATOM 637 H1 HOH Y 1 29.032 20.314 10.574 1.00 0.00 H +ATOM 638 H2 HOH Y 1 27.804 21.195 10.661 1.00 0.00 H +TER 639 HOH Y 1 +ATOM 640 O HOH Z 1 23.999 22.369 2.470 1.00 0.00 O +ATOM 641 H1 HOH Z 1 23.290 22.838 2.912 1.00 0.00 H +ATOM 642 H2 HOH Z 1 24.283 21.711 3.105 1.00 0.00 H +TER 643 HOH Z 1 +ATOM 644 O HOH A 1 25.624 23.789 10.470 1.00 0.00 O +ATOM 645 H1 HOH A 1 26.123 24.263 11.135 1.00 0.00 H +ATOM 646 H2 HOH A 1 25.766 22.865 10.677 1.00 0.00 H +TER 647 HOH A 1 +ATOM 648 O HOH B 1 28.030 19.094 3.910 1.00 0.00 O +ATOM 649 H1 HOH B 1 27.907 19.113 2.961 1.00 0.00 H +ATOM 650 H2 HOH B 1 28.979 19.142 4.030 1.00 0.00 H +TER 651 HOH B 1 +ATOM 652 O HOH C 1 28.440 29.805 15.242 1.00 0.00 O +ATOM 653 H1 HOH C 1 27.833 29.828 14.501 1.00 0.00 H +ATOM 654 H2 HOH C 1 28.135 29.074 15.779 1.00 0.00 H +TER 655 HOH C 1 +ATOM 656 O HOH D 1 17.323 26.185 14.238 1.00 0.00 O +ATOM 657 H1 HOH D 1 17.827 25.605 14.810 1.00 0.00 H +ATOM 658 H2 HOH D 1 16.584 26.469 14.776 1.00 0.00 H +TER 659 HOH D 1 +ATOM 660 O HOH E 1 24.377 27.592 13.771 1.00 0.00 O +ATOM 661 H1 HOH E 1 23.611 28.160 13.687 1.00 0.00 H +ATOM 662 H2 HOH E 1 24.558 27.299 12.878 1.00 0.00 H +TER 663 HOH E 1 +ATOM 664 O HOH F 1 19.355 24.328 15.133 1.00 0.00 O +ATOM 665 H1 HOH F 1 19.396 24.029 16.041 1.00 0.00 H +ATOM 666 H2 HOH F 1 20.210 24.728 14.974 1.00 0.00 H +TER 667 HOH F 1 +ATOM 668 O HOH G 1 21.296 22.907 13.100 1.00 0.00 O +ATOM 669 H1 HOH G 1 20.765 22.416 12.473 1.00 0.00 H +ATOM 670 H2 HOH G 1 21.965 23.335 12.566 1.00 0.00 H +TER 671 HOH G 1 +ATOM 672 O HOH H 1 30.194 27.374 12.864 1.00 0.00 O +ATOM 673 H1 HOH H 1 30.608 27.528 13.714 1.00 0.00 H +ATOM 674 H2 HOH H 1 29.259 27.499 13.027 1.00 0.00 H +TER 675 HOH H 1 +ATOM 676 O HOH I 1 21.783 19.873 13.180 1.00 0.00 O +ATOM 677 H1 HOH I 1 21.689 19.255 12.455 1.00 0.00 H +ATOM 678 H2 HOH I 1 21.203 20.600 12.953 1.00 0.00 H +TER 679 HOH I 1 +ATOM 680 O HOH J 1 24.549 18.430 10.213 1.00 0.00 O +ATOM 681 H1 HOH J 1 24.101 18.453 9.367 1.00 0.00 H +ATOM 682 H2 HOH J 1 23.916 18.032 10.810 1.00 0.00 H +TER 683 HOH J 1 +ATOM 684 O HOH K 1 24.955 27.326 10.834 1.00 0.00 O +ATOM 685 H1 HOH K 1 25.374 28.169 10.662 1.00 0.00 H +ATOM 686 H2 HOH K 1 24.036 27.463 10.605 1.00 0.00 H +TER 687 HOH K 1 +ATOM 688 O HOH L 1 27.292 25.057 12.218 1.00 0.00 O +ATOM 689 H1 HOH L 1 27.411 24.462 12.957 1.00 0.00 H +ATOM 690 H2 HOH L 1 28.151 25.094 11.798 1.00 0.00 H +TER 691 HOH L 1 +ATOM 692 O HOH M 1 29.630 25.611 10.794 1.00 0.00 O +ATOM 693 H1 HOH M 1 29.104 26.135 10.191 1.00 0.00 H +ATOM 694 H2 HOH M 1 29.973 26.244 11.425 1.00 0.00 H +TER 695 HOH M 1 +ATOM 696 O HOH N 1 24.058 21.600 13.475 1.00 0.00 O +ATOM 697 H1 HOH N 1 24.648 21.291 14.163 1.00 0.00 H +ATOM 698 H2 HOH N 1 23.240 21.128 13.631 1.00 0.00 H +TER 699 HOH N 1 +ATOM 700 O HOH O 1 28.878 21.216 13.709 1.00 0.00 O +ATOM 701 H1 HOH O 1 28.189 20.554 13.644 1.00 0.00 H +ATOM 702 H2 HOH O 1 29.598 20.770 14.154 1.00 0.00 H +TER 703 HOH O 1 +ATOM 704 O HOH P 1 21.661 30.525 3.172 1.00 0.00 O +ATOM 705 H1 HOH P 1 21.361 30.401 4.072 1.00 0.00 H +ATOM 706 H2 HOH P 1 21.555 29.665 2.764 1.00 0.00 H +TER 707 HOH P 1 +ATOM 708 O HOH Q 1 17.386 25.573 4.609 1.00 0.00 O +ATOM 709 H1 HOH Q 1 16.731 25.304 3.965 1.00 0.00 H +ATOM 710 H2 HOH Q 1 18.224 25.463 4.159 1.00 0.00 H +TER 711 HOH Q 1 +ATOM 712 O HOH R 1 18.424 25.958 9.149 1.00 0.00 O +ATOM 713 H1 HOH R 1 18.791 25.871 10.029 1.00 0.00 H +ATOM 714 H2 HOH R 1 17.855 25.195 9.050 1.00 0.00 H +TER 715 HOH R 1 +ATOM 716 O HOH S 1 17.975 22.869 13.055 1.00 0.00 O +ATOM 717 H1 HOH S 1 17.081 22.836 13.394 1.00 0.00 H +ATOM 718 H2 HOH S 1 18.515 23.068 13.820 1.00 0.00 H +TER 719 HOH S 1 +ATOM 720 O HOH T 1 18.479 17.144 7.403 1.00 0.00 O +ATOM 721 H1 HOH T 1 19.127 16.594 6.963 1.00 0.00 H +ATOM 722 H2 HOH T 1 18.900 17.398 8.225 1.00 0.00 H +TER 723 HOH T 1 +ATOM 724 O HOH U 1 18.233 17.299 10.146 1.00 0.00 O +ATOM 725 H1 HOH U 1 17.884 17.756 10.912 1.00 0.00 H +ATOM 726 H2 HOH U 1 17.901 16.405 10.228 1.00 0.00 H +TER 727 HOH U 1 +ATOM 728 O HOH V 1 25.745 18.491 13.668 1.00 0.00 O +ATOM 729 H1 HOH V 1 25.684 19.083 14.417 1.00 0.00 H +ATOM 730 H2 HOH V 1 26.685 18.383 13.523 1.00 0.00 H +TER 731 HOH V 1 +ATOM 732 O HOH W 1 28.383 18.148 13.307 1.00 0.00 O +ATOM 733 H1 HOH W 1 28.997 18.465 12.645 1.00 0.00 H +ATOM 734 H2 HOH W 1 28.928 17.662 13.927 1.00 0.00 H +TER 735 HOH W 1 +ATOM 736 O HOH X 1 29.123 16.711 9.634 1.00 0.00 O +ATOM 737 H1 HOH X 1 28.249 17.044 9.431 1.00 0.00 H +ATOM 738 H2 HOH X 1 29.014 16.238 10.459 1.00 0.00 H +TER 739 HOH X 1 +ATOM 740 O HOH Y 1 30.031 18.918 11.018 1.00 0.00 O +ATOM 741 H1 HOH Y 1 29.702 18.103 10.638 1.00 0.00 H +ATOM 742 H2 HOH Y 1 30.979 18.875 10.895 1.00 0.00 H +TER 743 HOH Y 1 +ATOM 744 O HOH Z 1 26.871 17.628 8.573 1.00 0.00 O +ATOM 745 H1 HOH Z 1 26.088 18.102 8.853 1.00 0.00 H +ATOM 746 H2 HOH Z 1 26.577 16.723 8.465 1.00 0.00 H +TER 747 HOH Z 1 +ATOM 748 O HOH A 1 24.756 20.046 4.085 1.00 0.00 O +ATOM 749 H1 HOH A 1 23.944 19.672 3.745 1.00 0.00 H +ATOM 750 H2 HOH A 1 25.260 19.291 4.387 1.00 0.00 H +TER 751 HOH A 1 +ATOM 752 O HOH B 1 29.259 16.711 5.323 1.00 0.00 O +ATOM 753 H1 HOH B 1 29.862 17.283 5.798 1.00 0.00 H +ATOM 754 H2 HOH B 1 28.518 17.275 5.101 1.00 0.00 H +TER 755 HOH B 1 +ATOM 756 O HOH C 1 22.781 18.196 2.689 1.00 0.00 O +ATOM 757 H1 HOH C 1 22.151 17.495 2.856 1.00 0.00 H +ATOM 758 H2 HOH C 1 22.242 18.957 2.473 1.00 0.00 H +TER 759 HOH C 1 +ATOM 760 O HOH D 1 22.907 17.475 15.125 1.00 0.00 O +ATOM 761 H1 HOH D 1 22.625 17.978 14.361 1.00 0.00 H +ATOM 762 H2 HOH D 1 23.289 16.677 14.759 1.00 0.00 H +TER 763 HOH D 1 +ATOM 764 O HOH E 1 29.508 16.890 15.703 1.00 0.00 O +ATOM 765 H1 HOH E 1 29.395 17.210 16.598 1.00 0.00 H +ATOM 766 H2 HOH E 1 30.325 17.291 15.406 1.00 0.00 H +TER 767 HOH E 1 +ATOM 768 O HOH F 1 28.414 6.135 23.615 1.00 0.00 O +ATOM 769 H1 HOH F 1 28.334 5.221 23.344 1.00 0.00 H +ATOM 770 H2 HOH F 1 28.001 6.632 22.909 1.00 0.00 H +TER 771 HOH F 1 +ATOM 772 O HOH G 1 26.546 7.913 25.496 1.00 0.00 O +ATOM 773 H1 HOH G 1 25.770 7.433 25.786 1.00 0.00 H +ATOM 774 H2 HOH G 1 27.197 7.234 25.321 1.00 0.00 H +TER 775 HOH G 1 +ATOM 776 O HOH H 1 20.563 8.225 26.373 1.00 0.00 O +ATOM 777 H1 HOH H 1 19.731 7.970 26.773 1.00 0.00 H +ATOM 778 H2 HOH H 1 21.171 8.296 27.109 1.00 0.00 H +TER 779 HOH H 1 +ATOM 780 O HOH I 1 20.543 12.259 26.569 1.00 0.00 O +ATOM 781 H1 HOH I 1 20.845 11.369 26.390 1.00 0.00 H +ATOM 782 H2 HOH I 1 21.287 12.816 26.341 1.00 0.00 H +TER 783 HOH I 1 +ATOM 784 O HOH J 1 18.972 3.185 20.158 1.00 0.00 O +ATOM 785 H1 HOH J 1 18.083 3.527 20.056 1.00 0.00 H +ATOM 786 H2 HOH J 1 19.256 2.985 19.266 1.00 0.00 H +TER 787 HOH J 1 +ATOM 788 O HOH K 1 16.935 5.786 26.042 1.00 0.00 O +ATOM 789 H1 HOH K 1 17.507 5.018 26.042 1.00 0.00 H +ATOM 790 H2 HOH K 1 16.935 6.085 25.132 1.00 0.00 H +TER 791 HOH K 1 +ATOM 792 O HOH L 1 26.793 14.605 23.896 1.00 0.00 O +ATOM 793 H1 HOH L 1 26.174 15.061 23.326 1.00 0.00 H +ATOM 794 H2 HOH L 1 27.648 14.760 23.495 1.00 0.00 H +TER 795 HOH L 1 +ATOM 796 O HOH M 1 25.987 10.589 25.503 1.00 0.00 O +ATOM 797 H1 HOH M 1 25.918 9.648 25.342 1.00 0.00 H +ATOM 798 H2 HOH M 1 26.749 10.679 26.075 1.00 0.00 H +TER 799 HOH M 1 +ATOM 800 O HOH N 1 27.017 3.396 25.730 1.00 0.00 O +ATOM 801 H1 HOH N 1 27.394 2.523 25.617 1.00 0.00 H +ATOM 802 H2 HOH N 1 26.919 3.732 24.839 1.00 0.00 H +TER 803 HOH N 1 +ATOM 804 O HOH O 1 21.148 1.768 21.191 1.00 0.00 O +ATOM 805 H1 HOH O 1 21.255 2.669 21.498 1.00 0.00 H +ATOM 806 H2 HOH O 1 20.237 1.720 20.901 1.00 0.00 H +TER 807 HOH O 1 +ATOM 808 O HOH P 1 18.796 3.690 26.437 1.00 0.00 O +ATOM 809 H1 HOH P 1 19.477 3.954 27.055 1.00 0.00 H +ATOM 810 H2 HOH P 1 18.481 2.850 26.771 1.00 0.00 H +TER 811 HOH P 1 +ATOM 812 O HOH Q 1 22.989 4.737 25.524 1.00 0.00 O +ATOM 813 H1 HOH Q 1 23.496 5.235 26.165 1.00 0.00 H +ATOM 814 H2 HOH Q 1 23.520 3.960 25.348 1.00 0.00 H +TER 815 HOH Q 1 +ATOM 816 O HOH R 1 27.659 9.489 21.289 1.00 0.00 O +ATOM 817 H1 HOH R 1 27.041 9.954 20.726 1.00 0.00 H +ATOM 818 H2 HOH R 1 28.172 10.181 21.706 1.00 0.00 H +TER 819 HOH R 1 +ATOM 820 O HOH S 1 22.523 9.016 27.968 1.00 0.00 O +ATOM 821 H1 HOH S 1 22.189 9.643 28.610 1.00 0.00 H +ATOM 822 H2 HOH S 1 22.699 9.542 27.188 1.00 0.00 H +TER 823 HOH S 1 +ATOM 824 O HOH T 1 21.734 10.984 29.783 1.00 0.00 O +ATOM 825 H1 HOH T 1 22.352 11.659 29.501 1.00 0.00 H +ATOM 826 H2 HOH T 1 20.874 11.393 29.691 1.00 0.00 H +TER 827 HOH T 1 +ATOM 828 O HOH U 1 30.188 14.293 26.413 1.00 0.00 O +ATOM 829 H1 HOH U 1 30.201 13.889 25.545 1.00 0.00 H +ATOM 830 H2 HOH U 1 29.636 15.067 26.309 1.00 0.00 H +TER 831 HOH U 1 +ATOM 832 O HOH V 1 29.587 9.196 27.741 1.00 0.00 O +ATOM 833 H1 HOH V 1 30.003 8.982 26.906 1.00 0.00 H +ATOM 834 H2 HOH V 1 30.311 9.453 28.312 1.00 0.00 H +TER 835 HOH V 1 +ATOM 836 O HOH W 1 27.025 6.641 20.858 1.00 0.00 O +ATOM 837 H1 HOH W 1 26.098 6.575 21.087 1.00 0.00 H +ATOM 838 H2 HOH W 1 27.177 7.579 20.743 1.00 0.00 H +TER 839 HOH W 1 +ATOM 840 O HOH X 1 27.012 2.913 17.855 1.00 0.00 O +ATOM 841 H1 HOH X 1 26.072 3.074 17.940 1.00 0.00 H +ATOM 842 H2 HOH X 1 27.330 3.631 17.308 1.00 0.00 H +TER 843 HOH X 1 +ATOM 844 O HOH Y 1 31.054 8.203 21.361 1.00 0.00 O +ATOM 845 H1 HOH Y 1 30.436 7.865 20.714 1.00 0.00 H +ATOM 846 H2 HOH Y 1 31.037 7.559 22.069 1.00 0.00 H +TER 847 HOH Y 1 +ATOM 848 O HOH Z 1 30.497 4.381 28.778 1.00 0.00 O +ATOM 849 H1 HOH Z 1 30.084 5.207 29.032 1.00 0.00 H +ATOM 850 H2 HOH Z 1 29.765 3.796 28.586 1.00 0.00 H +TER 851 HOH Z 1 +ATOM 852 O HOH A 1 22.630 7.167 23.640 1.00 0.00 O +ATOM 853 H1 HOH A 1 22.226 6.455 23.144 1.00 0.00 H +ATOM 854 H2 HOH A 1 22.717 6.823 24.529 1.00 0.00 H +TER 855 HOH A 1 +ATOM 856 O HOH B 1 23.098 10.854 25.804 1.00 0.00 O +ATOM 857 H1 HOH B 1 22.801 10.249 25.125 1.00 0.00 H +ATOM 858 H2 HOH B 1 24.048 10.892 25.693 1.00 0.00 H +TER 859 HOH B 1 +ATOM 860 O HOH C 1 21.343 3.942 27.420 1.00 0.00 O +ATOM 861 H1 HOH C 1 21.895 4.051 26.645 1.00 0.00 H +ATOM 862 H2 HOH C 1 21.858 4.315 28.135 1.00 0.00 H +TER 863 HOH C 1 +ATOM 864 O HOH D 1 29.231 7.442 18.369 1.00 0.00 O +ATOM 865 H1 HOH D 1 29.670 6.604 18.222 1.00 0.00 H +ATOM 866 H2 HOH D 1 29.944 8.075 18.455 1.00 0.00 H +TER 867 HOH D 1 +ATOM 868 O HOH E 1 27.340 12.381 22.337 1.00 0.00 O +ATOM 869 H1 HOH E 1 27.780 13.124 21.922 1.00 0.00 H +ATOM 870 H2 HOH E 1 27.279 12.624 23.261 1.00 0.00 H +TER 871 HOH E 1 +ATOM 872 O HOH F 1 19.331 6.062 21.140 1.00 0.00 O +ATOM 873 H1 HOH F 1 19.211 6.788 20.529 1.00 0.00 H +ATOM 874 H2 HOH F 1 19.021 5.292 20.663 1.00 0.00 H +TER 875 HOH F 1 +ATOM 876 O HOH G 1 16.969 9.233 26.947 1.00 0.00 O +ATOM 877 H1 HOH G 1 17.047 9.368 26.003 1.00 0.00 H +ATOM 878 H2 HOH G 1 17.583 8.525 27.140 1.00 0.00 H +TER 879 HOH G 1 +ATOM 880 O HOH H 1 18.214 10.933 23.358 1.00 0.00 O +ATOM 881 H1 HOH H 1 17.807 11.075 22.503 1.00 0.00 H +ATOM 882 H2 HOH H 1 19.105 10.649 23.155 1.00 0.00 H +TER 883 HOH H 1 +ATOM 884 O HOH I 1 30.007 15.368 19.693 1.00 0.00 O +ATOM 885 H1 HOH I 1 29.848 15.078 20.591 1.00 0.00 H +ATOM 886 H2 HOH I 1 29.842 14.592 19.158 1.00 0.00 H +TER 887 HOH I 1 +ATOM 888 O HOH J 1 22.486 15.148 21.470 1.00 0.00 O +ATOM 889 H1 HOH J 1 22.310 14.232 21.257 1.00 0.00 H +ATOM 890 H2 HOH J 1 21.632 15.507 21.710 1.00 0.00 H +TER 891 HOH J 1 +ATOM 892 O HOH K 1 29.710 12.877 18.253 1.00 0.00 O +ATOM 893 H1 HOH K 1 29.017 12.875 17.593 1.00 0.00 H +ATOM 894 H2 HOH K 1 30.452 12.453 17.822 1.00 0.00 H +TER 895 HOH K 1 +ATOM 896 O HOH L 1 29.275 14.503 22.328 1.00 0.00 O +ATOM 897 H1 HOH L 1 29.731 13.722 22.642 1.00 0.00 H +ATOM 898 H2 HOH L 1 29.614 15.214 22.872 1.00 0.00 H +TER 899 HOH L 1 +ATOM 900 O HOH M 1 17.025 10.275 29.487 1.00 0.00 O +ATOM 901 H1 HOH M 1 17.188 9.805 28.669 1.00 0.00 H +ATOM 902 H2 HOH M 1 17.490 9.767 30.152 1.00 0.00 H +TER 903 HOH M 1 +ATOM 904 O HOH N 1 21.589 4.529 22.251 1.00 0.00 O +ATOM 905 H1 HOH N 1 21.363 4.312 23.156 1.00 0.00 H +ATOM 906 H2 HOH N 1 20.808 4.962 21.906 1.00 0.00 H +TER 907 HOH N 1 +ATOM 908 O HOH O 1 28.818 4.535 20.850 1.00 0.00 O +ATOM 909 H1 HOH O 1 28.219 5.259 20.666 1.00 0.00 H +ATOM 910 H2 HOH O 1 29.366 4.473 20.068 1.00 0.00 H +TER 911 HOH O 1 +ATOM 912 O HOH P 1 27.425 3.171 22.880 1.00 0.00 O +ATOM 913 H1 HOH P 1 27.818 3.489 22.067 1.00 0.00 H +ATOM 914 H2 HOH P 1 27.787 2.293 22.995 1.00 0.00 H +TER 915 HOH P 1 +ATOM 916 O HOH Q 1 16.648 3.704 16.314 1.00 0.00 O +ATOM 917 H1 HOH Q 1 16.566 4.647 16.455 1.00 0.00 H +ATOM 918 H2 HOH Q 1 16.297 3.561 15.435 1.00 0.00 H +TER 919 HOH Q 1 +ATOM 920 O HOH R 1 28.010 5.762 26.975 1.00 0.00 O +ATOM 921 H1 HOH R 1 27.278 6.271 27.324 1.00 0.00 H +ATOM 922 H2 HOH R 1 27.613 4.945 26.674 1.00 0.00 H +TER 923 HOH R 1 +ATOM 924 O HOH S 1 24.448 2.437 25.381 1.00 0.00 O +ATOM 925 H1 HOH S 1 24.452 1.996 24.531 1.00 0.00 H +ATOM 926 H2 HOH S 1 25.343 2.759 25.488 1.00 0.00 H +TER 927 HOH S 1 +ATOM 928 O HOH T 1 20.298 2.320 24.340 1.00 0.00 O +ATOM 929 H1 HOH T 1 19.958 2.798 25.097 1.00 0.00 H +ATOM 930 H2 HOH T 1 19.536 1.867 23.980 1.00 0.00 H +TER 931 HOH T 1 +ATOM 932 O HOH U 1 24.510 3.439 18.371 1.00 0.00 O +ATOM 933 H1 HOH U 1 24.631 3.397 19.320 1.00 0.00 H +ATOM 934 H2 HOH U 1 24.125 4.301 18.216 1.00 0.00 H +TER 935 HOH U 1 +ATOM 936 O HOH V 1 23.522 5.749 17.770 1.00 0.00 O +ATOM 937 H1 HOH V 1 22.954 5.301 17.143 1.00 0.00 H +ATOM 938 H2 HOH V 1 24.231 6.108 17.236 1.00 0.00 H +TER 939 HOH V 1 +ATOM 940 O HOH W 1 24.749 6.498 27.127 1.00 0.00 O +ATOM 941 H1 HOH W 1 25.116 6.023 27.873 1.00 0.00 H +ATOM 942 H2 HOH W 1 24.559 7.372 27.468 1.00 0.00 H +TER 943 HOH W 1 +ATOM 944 O HOH X 1 22.539 5.538 29.446 1.00 0.00 O +ATOM 945 H1 HOH X 1 22.235 6.418 29.671 1.00 0.00 H +ATOM 946 H2 HOH X 1 23.493 5.598 29.481 1.00 0.00 H +TER 947 HOH X 1 +ATOM 948 O HOH Y 1 21.067 9.745 20.042 1.00 0.00 O +ATOM 949 H1 HOH Y 1 20.293 9.204 19.882 1.00 0.00 H +ATOM 950 H2 HOH Y 1 21.796 9.225 19.704 1.00 0.00 H +TER 951 HOH Y 1 +ATOM 952 O HOH Z 1 30.002 4.507 18.274 1.00 0.00 O +ATOM 953 H1 HOH Z 1 30.890 4.819 18.099 1.00 0.00 H +ATOM 954 H2 HOH Z 1 29.972 3.634 17.882 1.00 0.00 H +TER 955 HOH Z 1 +ATOM 956 O HOH A 1 21.111 9.413 23.680 1.00 0.00 O +ATOM 957 H1 HOH A 1 21.629 8.609 23.626 1.00 0.00 H +ATOM 958 H2 HOH A 1 20.659 9.351 24.522 1.00 0.00 H +TER 959 HOH A 1 +ATOM 960 O HOH B 1 25.998 10.679 18.953 1.00 0.00 O +ATOM 961 H1 HOH B 1 26.339 11.423 18.457 1.00 0.00 H +ATOM 962 H2 HOH B 1 25.169 10.992 19.315 1.00 0.00 H +TER 963 HOH B 1 +ATOM 964 O HOH C 1 28.880 10.001 24.318 1.00 0.00 O +ATOM 965 H1 HOH C 1 29.233 9.404 23.658 1.00 0.00 H +ATOM 966 H2 HOH C 1 27.997 9.675 24.488 1.00 0.00 H +TER 967 HOH C 1 +ATOM 968 O HOH D 1 24.967 10.761 21.725 1.00 0.00 O +ATOM 969 H1 HOH D 1 25.654 11.308 22.105 1.00 0.00 H +ATOM 970 H2 HOH D 1 24.180 11.305 21.760 1.00 0.00 H +TER 971 HOH D 1 +ATOM 972 O HOH E 1 17.106 6.378 17.216 1.00 0.00 O +ATOM 973 H1 HOH E 1 17.975 6.660 17.500 1.00 0.00 H +ATOM 974 H2 HOH E 1 16.615 7.191 17.101 1.00 0.00 H +TER 975 HOH E 1 +ATOM 976 O HOH F 1 24.269 7.765 21.337 1.00 0.00 O +ATOM 977 H1 HOH F 1 24.726 8.576 21.563 1.00 0.00 H +ATOM 978 H2 HOH F 1 23.918 7.447 22.169 1.00 0.00 H +TER 979 HOH F 1 +ATOM 980 O HOH G 1 26.573 13.276 28.566 1.00 0.00 O +ATOM 981 H1 HOH G 1 27.217 13.482 29.244 1.00 0.00 H +ATOM 982 H2 HOH G 1 26.936 12.515 28.113 1.00 0.00 H +TER 983 HOH G 1 +ATOM 984 O HOH H 1 27.846 11.279 27.284 1.00 0.00 O +ATOM 985 H1 HOH H 1 28.488 10.578 27.397 1.00 0.00 H +ATOM 986 H2 HOH H 1 28.371 12.059 27.104 1.00 0.00 H +TER 987 HOH H 1 +ATOM 988 O HOH I 1 23.490 12.974 18.600 1.00 0.00 O +ATOM 989 H1 HOH I 1 23.481 13.707 17.984 1.00 0.00 H +ATOM 990 H2 HOH I 1 22.570 12.727 18.692 1.00 0.00 H +TER 991 HOH I 1 +ATOM 992 O HOH J 1 19.091 8.195 19.344 1.00 0.00 O +ATOM 993 H1 HOH J 1 18.483 8.935 19.354 1.00 0.00 H +ATOM 994 H2 HOH J 1 19.566 8.285 18.518 1.00 0.00 H +TER 995 HOH J 1 +ATOM 996 O HOH K 1 28.664 2.360 29.020 1.00 0.00 O +ATOM 997 H1 HOH K 1 29.032 1.540 29.348 1.00 0.00 H +ATOM 998 H2 HOH K 1 27.804 2.420 29.436 1.00 0.00 H +TER 999 HOH K 1 +ATOM 1000 O HOH L 1 26.476 13.037 17.262 1.00 0.00 O +ATOM 1001 H1 HOH L 1 26.577 12.833 16.333 1.00 0.00 H +ATOM 1002 H2 HOH L 1 25.576 12.782 17.467 1.00 0.00 H +TER 1003 HOH L 1 +ATOM 1004 O HOH M 1 23.999 3.595 21.245 1.00 0.00 O +ATOM 1005 H1 HOH M 1 23.290 4.063 21.686 1.00 0.00 H +ATOM 1006 H2 HOH M 1 24.283 2.937 21.879 1.00 0.00 H +TER 1007 HOH M 1 +ATOM 1008 O HOH N 1 25.624 5.014 29.244 1.00 0.00 O +ATOM 1009 H1 HOH N 1 26.123 5.489 29.909 1.00 0.00 H +ATOM 1010 H2 HOH N 1 25.766 4.091 29.451 1.00 0.00 H +TER 1011 HOH N 1 +ATOM 1012 O HOH O 1 25.118 15.555 21.957 1.00 0.00 O +ATOM 1013 H1 HOH O 1 25.372 15.517 21.035 1.00 0.00 H +ATOM 1014 H2 HOH O 1 24.169 15.429 21.950 1.00 0.00 H +TER 1015 HOH O 1 +ATOM 1016 O HOH P 1 22.202 1.903 18.620 1.00 0.00 O +ATOM 1017 H1 HOH P 1 23.051 2.340 18.554 1.00 0.00 H +ATOM 1018 H2 HOH P 1 21.835 2.215 19.447 1.00 0.00 H +TER 1019 HOH P 1 +ATOM 1020 O HOH Q 1 21.101 8.156 17.093 1.00 0.00 O +ATOM 1021 H1 HOH Q 1 21.867 8.044 17.656 1.00 0.00 H +ATOM 1022 H2 HOH Q 1 21.179 7.460 16.441 1.00 0.00 H +TER 1023 HOH Q 1 +ATOM 1024 O HOH R 1 19.796 5.589 17.777 1.00 0.00 O +ATOM 1025 H1 HOH R 1 19.876 4.642 17.888 1.00 0.00 H +ATOM 1026 H2 HOH R 1 20.688 5.920 17.883 1.00 0.00 H +TER 1027 HOH R 1 +ATOM 1028 O HOH S 1 20.597 15.738 24.880 1.00 0.00 O +ATOM 1029 H1 HOH S 1 21.334 15.190 25.151 1.00 0.00 H +ATOM 1030 H2 HOH S 1 20.981 16.604 24.741 1.00 0.00 H +TER 1031 HOH S 1 +ATOM 1032 O HOH T 1 17.482 11.806 20.754 1.00 0.00 O +ATOM 1033 H1 HOH T 1 16.556 12.048 20.745 1.00 0.00 H +ATOM 1034 H2 HOH T 1 17.947 12.633 20.633 1.00 0.00 H +TER 1035 HOH T 1 +ATOM 1036 O HOH U 1 23.708 14.911 16.703 1.00 0.00 O +ATOM 1037 H1 HOH U 1 24.500 15.200 16.251 1.00 0.00 H +ATOM 1038 H2 HOH U 1 23.188 14.481 16.024 1.00 0.00 H +TER 1039 HOH U 1 +ATOM 1040 O HOH V 1 24.225 10.132 16.567 1.00 0.00 O +ATOM 1041 H1 HOH V 1 24.120 9.517 17.293 1.00 0.00 H +ATOM 1042 H2 HOH V 1 24.058 9.608 15.783 1.00 0.00 H +TER 1043 HOH V 1 +ATOM 1044 O HOH W 1 27.466 9.194 17.171 1.00 0.00 O +ATOM 1045 H1 HOH W 1 26.917 9.641 17.815 1.00 0.00 H +ATOM 1046 H2 HOH W 1 28.087 8.689 17.695 1.00 0.00 H +TER 1047 HOH W 1 +ATOM 1048 O HOH X 1 23.133 8.153 19.068 1.00 0.00 O +ATOM 1049 H1 HOH X 1 23.555 7.987 19.911 1.00 0.00 H +ATOM 1050 H2 HOH X 1 23.258 7.343 18.573 1.00 0.00 H +TER 1051 HOH X 1 +ATOM 1052 O HOH Y 1 25.646 7.177 16.315 1.00 0.00 O +ATOM 1053 H1 HOH Y 1 26.166 6.462 15.949 1.00 0.00 H +ATOM 1054 H2 HOH Y 1 26.293 7.815 16.615 1.00 0.00 H +TER 1055 HOH Y 1 +ATOM 1056 O HOH Z 1 24.955 8.551 29.608 1.00 0.00 O +ATOM 1057 H1 HOH Z 1 25.374 9.395 29.436 1.00 0.00 H +ATOM 1058 H2 HOH Z 1 24.036 8.689 29.379 1.00 0.00 H +TER 1059 HOH Z 1 +ATOM 1060 O HOH A 1 29.630 6.837 29.568 1.00 0.00 O +ATOM 1061 H1 HOH A 1 29.104 7.361 28.965 1.00 0.00 H +ATOM 1062 H2 HOH A 1 29.973 7.470 30.199 1.00 0.00 H +TER 1063 HOH A 1 +ATOM 1064 O HOH B 1 22.029 4.226 16.013 1.00 0.00 O +ATOM 1065 H1 HOH B 1 21.828 3.363 16.375 1.00 0.00 H +ATOM 1066 H2 HOH B 1 21.858 4.139 15.076 1.00 0.00 H +TER 1067 HOH B 1 +ATOM 1068 O HOH C 1 26.211 15.258 18.605 1.00 0.00 O +ATOM 1069 H1 HOH C 1 27.106 15.596 18.627 1.00 0.00 H +ATOM 1070 H2 HOH C 1 26.242 14.536 17.978 1.00 0.00 H +TER 1071 HOH C 1 +ATOM 1072 O HOH D 1 19.850 10.630 16.834 1.00 0.00 O +ATOM 1073 H1 HOH D 1 20.288 11.173 17.490 1.00 0.00 H +ATOM 1074 H2 HOH D 1 20.335 9.805 16.844 1.00 0.00 H +TER 1075 HOH D 1 +ATOM 1076 O HOH E 1 17.065 13.419 24.286 1.00 0.00 O +ATOM 1077 H1 HOH E 1 17.395 12.551 24.054 1.00 0.00 H +ATOM 1078 H2 HOH E 1 17.494 13.625 25.117 1.00 0.00 H +TER 1079 HOH E 1 +ATOM 1080 O HOH F 1 21.661 11.750 21.946 1.00 0.00 O +ATOM 1081 H1 HOH F 1 21.361 11.627 22.847 1.00 0.00 H +ATOM 1082 H2 HOH F 1 21.555 10.891 21.538 1.00 0.00 H +TER 1083 HOH F 1 +ATOM 1084 O HOH G 1 17.554 14.286 27.024 1.00 0.00 O +ATOM 1085 H1 HOH G 1 17.117 14.467 27.857 1.00 0.00 H +ATOM 1086 H2 HOH G 1 18.122 15.044 26.883 1.00 0.00 H +TER 1087 HOH G 1 +ATOM 1088 O HOH H 1 17.386 6.798 23.383 1.00 0.00 O +ATOM 1089 H1 HOH H 1 16.731 6.530 22.739 1.00 0.00 H +ATOM 1090 H2 HOH H 1 18.224 6.689 22.933 1.00 0.00 H +TER 1091 HOH H 1 +ATOM 1092 O HOH I 1 18.424 7.184 27.924 1.00 0.00 O +ATOM 1093 H1 HOH I 1 18.791 7.096 28.803 1.00 0.00 H +ATOM 1094 H2 HOH I 1 17.855 6.420 27.824 1.00 0.00 H +TER 1095 HOH I 1 +ATOM 1096 O HOH J 1 16.600 4.008 19.326 1.00 0.00 O +ATOM 1097 H1 HOH J 1 15.697 4.271 19.151 1.00 0.00 H +ATOM 1098 H2 HOH J 1 17.084 4.279 18.546 1.00 0.00 H +TER 1099 HOH J 1 +ATOM 1100 O HOH K 1 19.143 3.065 17.235 1.00 0.00 O +ATOM 1101 H1 HOH K 1 19.852 2.643 16.750 1.00 0.00 H +ATOM 1102 H2 HOH K 1 18.427 3.132 16.604 1.00 0.00 H +TER 1103 HOH K 1 +ATOM 1104 O HOH L 1 23.540 13.253 28.687 1.00 0.00 O +ATOM 1105 H1 HOH L 1 23.299 13.520 27.800 1.00 0.00 H +ATOM 1106 H2 HOH L 1 24.480 13.424 28.742 1.00 0.00 H +TER 1107 HOH L 1 +ATOM 1108 O HOH M 1 19.309 12.009 29.156 1.00 0.00 O +ATOM 1109 H1 HOH M 1 18.583 11.390 29.089 1.00 0.00 H +ATOM 1110 H2 HOH M 1 19.370 12.403 28.286 1.00 0.00 H +TER 1111 HOH M 1 +ATOM 1112 O HOH N 1 22.914 14.224 25.941 1.00 0.00 O +ATOM 1113 H1 HOH N 1 23.430 13.612 25.416 1.00 0.00 H +ATOM 1114 H2 HOH N 1 23.563 14.726 26.432 1.00 0.00 H +TER 1115 HOH N 1 +ATOM 1116 O HOH O 1 25.653 15.114 26.768 1.00 0.00 O +ATOM 1117 H1 HOH O 1 25.941 14.860 25.891 1.00 0.00 H +ATOM 1118 H2 HOH O 1 26.166 14.562 27.359 1.00 0.00 H +TER 1119 HOH O 1 +ATOM 1120 O HOH P 1 17.592 15.326 22.366 1.00 0.00 O +ATOM 1121 H1 HOH P 1 17.424 14.694 23.064 1.00 0.00 H +ATOM 1122 H2 HOH P 1 16.726 15.532 22.015 1.00 0.00 H +TER 1123 HOH P 1 +ATOM 1124 O HOH Q 1 19.198 14.020 19.811 1.00 0.00 O +ATOM 1125 H1 HOH Q 1 18.673 14.401 19.107 1.00 0.00 H +ATOM 1126 H2 HOH Q 1 19.123 14.645 20.532 1.00 0.00 H +TER 1127 HOH Q 1 +ATOM 1128 O HOH R 1 21.798 15.968 18.686 1.00 0.00 O +ATOM 1129 H1 HOH R 1 22.530 15.684 18.138 1.00 0.00 H +ATOM 1130 H2 HOH R 1 22.057 15.729 19.576 1.00 0.00 H +TER 1131 HOH R 1 +ATOM 1132 O HOH S 1 20.959 12.085 18.690 1.00 0.00 O +ATOM 1133 H1 HOH S 1 20.330 12.553 19.239 1.00 0.00 H +ATOM 1134 H2 HOH S 1 21.074 11.239 19.125 1.00 0.00 H +TER 1135 HOH S 1 +ATOM 1136 O HOH T 1 28.414 6.135 4.841 1.00 0.00 O +ATOM 1137 H1 HOH T 1 28.334 5.221 4.570 1.00 0.00 H +ATOM 1138 H2 HOH T 1 28.001 6.632 4.135 1.00 0.00 H +TER 1139 HOH T 1 +ATOM 1140 O HOH U 1 26.546 7.913 6.721 1.00 0.00 O +ATOM 1141 H1 HOH U 1 25.770 7.433 7.011 1.00 0.00 H +ATOM 1142 H2 HOH U 1 27.197 7.234 6.547 1.00 0.00 H +TER 1143 HOH U 1 +ATOM 1144 O HOH V 1 20.563 8.225 7.599 1.00 0.00 O +ATOM 1145 H1 HOH V 1 19.731 7.970 7.999 1.00 0.00 H +ATOM 1146 H2 HOH V 1 21.171 8.296 8.335 1.00 0.00 H +TER 1147 HOH V 1 +ATOM 1148 O HOH W 1 20.543 12.259 7.795 1.00 0.00 O +ATOM 1149 H1 HOH W 1 20.845 11.369 7.616 1.00 0.00 H +ATOM 1150 H2 HOH W 1 21.287 12.816 7.567 1.00 0.00 H +TER 1151 HOH W 1 +ATOM 1152 O HOH X 1 16.935 5.786 7.267 1.00 0.00 O +ATOM 1153 H1 HOH X 1 17.507 5.018 7.268 1.00 0.00 H +ATOM 1154 H2 HOH X 1 16.935 6.085 6.358 1.00 0.00 H +TER 1155 HOH X 1 +ATOM 1156 O HOH Y 1 26.793 14.605 5.122 1.00 0.00 O +ATOM 1157 H1 HOH Y 1 26.174 15.061 4.551 1.00 0.00 H +ATOM 1158 H2 HOH Y 1 27.648 14.760 4.721 1.00 0.00 H +TER 1159 HOH Y 1 +ATOM 1160 O HOH Z 1 25.987 10.589 6.728 1.00 0.00 O +ATOM 1161 H1 HOH Z 1 25.918 9.648 6.567 1.00 0.00 H +ATOM 1162 H2 HOH Z 1 26.749 10.679 7.301 1.00 0.00 H +TER 1163 HOH Z 1 +ATOM 1164 O HOH A 1 27.017 3.396 6.955 1.00 0.00 O +ATOM 1165 H1 HOH A 1 27.394 2.523 6.843 1.00 0.00 H +ATOM 1166 H2 HOH A 1 26.919 3.732 6.064 1.00 0.00 H +TER 1167 HOH A 1 +ATOM 1168 O HOH B 1 21.148 1.768 2.417 1.00 0.00 O +ATOM 1169 H1 HOH B 1 21.255 2.669 2.724 1.00 0.00 H +ATOM 1170 H2 HOH B 1 20.237 1.720 2.127 1.00 0.00 H +TER 1171 HOH B 1 +ATOM 1172 O HOH C 1 18.796 3.690 7.662 1.00 0.00 O +ATOM 1173 H1 HOH C 1 19.477 3.954 8.281 1.00 0.00 H +ATOM 1174 H2 HOH C 1 18.481 2.850 7.996 1.00 0.00 H +TER 1175 HOH C 1 +ATOM 1176 O HOH D 1 22.989 4.737 6.750 1.00 0.00 O +ATOM 1177 H1 HOH D 1 23.496 5.235 7.390 1.00 0.00 H +ATOM 1178 H2 HOH D 1 23.520 3.960 6.574 1.00 0.00 H +TER 1179 HOH D 1 +ATOM 1180 O HOH E 1 27.659 9.489 2.515 1.00 0.00 O +ATOM 1181 H1 HOH E 1 27.041 9.954 1.951 1.00 0.00 H +ATOM 1182 H2 HOH E 1 28.172 10.181 2.932 1.00 0.00 H +TER 1183 HOH E 1 +ATOM 1184 O HOH F 1 22.523 9.016 9.193 1.00 0.00 O +ATOM 1185 H1 HOH F 1 22.189 9.643 9.835 1.00 0.00 H +ATOM 1186 H2 HOH F 1 22.699 9.542 8.414 1.00 0.00 H +TER 1187 HOH F 1 +ATOM 1188 O HOH G 1 21.734 10.984 11.008 1.00 0.00 O +ATOM 1189 H1 HOH G 1 22.352 11.659 10.727 1.00 0.00 H +ATOM 1190 H2 HOH G 1 20.874 11.393 10.917 1.00 0.00 H +TER 1191 HOH G 1 +ATOM 1192 O HOH H 1 30.188 14.293 7.638 1.00 0.00 O +ATOM 1193 H1 HOH H 1 30.201 13.889 6.770 1.00 0.00 H +ATOM 1194 H2 HOH H 1 29.636 15.067 7.534 1.00 0.00 H +TER 1195 HOH H 1 +ATOM 1196 O HOH I 1 29.587 9.196 8.967 1.00 0.00 O +ATOM 1197 H1 HOH I 1 30.003 8.982 8.132 1.00 0.00 H +ATOM 1198 H2 HOH I 1 30.311 9.453 9.537 1.00 0.00 H +TER 1199 HOH I 1 +ATOM 1200 O HOH J 1 27.025 6.641 2.084 1.00 0.00 O +ATOM 1201 H1 HOH J 1 26.098 6.575 2.312 1.00 0.00 H +ATOM 1202 H2 HOH J 1 27.177 7.579 1.969 1.00 0.00 H +TER 1203 HOH J 1 +ATOM 1204 O HOH K 1 31.054 8.203 2.587 1.00 0.00 O +ATOM 1205 H1 HOH K 1 30.436 7.865 1.940 1.00 0.00 H +ATOM 1206 H2 HOH K 1 31.037 7.559 3.295 1.00 0.00 H +TER 1207 HOH K 1 +ATOM 1208 O HOH L 1 30.497 4.381 10.004 1.00 0.00 O +ATOM 1209 H1 HOH L 1 30.084 5.207 10.258 1.00 0.00 H +ATOM 1210 H2 HOH L 1 29.765 3.796 9.811 1.00 0.00 H +TER 1211 HOH L 1 +ATOM 1212 O HOH M 1 22.630 7.167 4.865 1.00 0.00 O +ATOM 1213 H1 HOH M 1 22.226 6.455 4.370 1.00 0.00 H +ATOM 1214 H2 HOH M 1 22.717 6.823 5.754 1.00 0.00 H +TER 1215 HOH M 1 +ATOM 1216 O HOH N 1 23.098 10.854 7.029 1.00 0.00 O +ATOM 1217 H1 HOH N 1 22.801 10.249 6.350 1.00 0.00 H +ATOM 1218 H2 HOH N 1 24.048 10.892 6.918 1.00 0.00 H +TER 1219 HOH N 1 +ATOM 1220 O HOH O 1 21.343 3.942 8.645 1.00 0.00 O +ATOM 1221 H1 HOH O 1 21.895 4.051 7.871 1.00 0.00 H +ATOM 1222 H2 HOH O 1 21.858 4.315 9.361 1.00 0.00 H +TER 1223 HOH O 1 +ATOM 1224 O HOH P 1 22.190 10.592 13.680 1.00 0.00 O +ATOM 1225 H1 HOH P 1 21.293 10.816 13.928 1.00 0.00 H +ATOM 1226 H2 HOH P 1 22.216 10.716 12.731 1.00 0.00 H +TER 1227 HOH P 1 +ATOM 1228 O HOH Q 1 21.017 7.464 12.256 1.00 0.00 O +ATOM 1229 H1 HOH Q 1 20.878 8.336 12.625 1.00 0.00 H +ATOM 1230 H2 HOH Q 1 20.136 7.121 12.111 1.00 0.00 H +TER 1231 HOH Q 1 +ATOM 1232 O HOH R 1 27.340 12.381 3.562 1.00 0.00 O +ATOM 1233 H1 HOH R 1 27.780 13.124 3.148 1.00 0.00 H +ATOM 1234 H2 HOH R 1 27.279 12.624 4.486 1.00 0.00 H +TER 1235 HOH R 1 +ATOM 1236 O HOH S 1 22.815 13.406 14.464 1.00 0.00 O +ATOM 1237 H1 HOH S 1 22.787 13.810 13.597 1.00 0.00 H +ATOM 1238 H2 HOH S 1 22.652 12.477 14.302 1.00 0.00 H +TER 1239 HOH S 1 +ATOM 1240 O HOH T 1 19.331 6.062 2.366 1.00 0.00 O +ATOM 1241 H1 HOH T 1 19.211 6.788 1.754 1.00 0.00 H +ATOM 1242 H2 HOH T 1 19.021 5.292 1.889 1.00 0.00 H +TER 1243 HOH T 1 +ATOM 1244 O HOH U 1 16.969 9.233 8.173 1.00 0.00 O +ATOM 1245 H1 HOH U 1 17.047 9.368 7.229 1.00 0.00 H +ATOM 1246 H2 HOH U 1 17.583 8.525 8.366 1.00 0.00 H +TER 1247 HOH U 1 +ATOM 1248 O HOH V 1 18.214 10.933 4.584 1.00 0.00 O +ATOM 1249 H1 HOH V 1 17.807 11.075 3.729 1.00 0.00 H +ATOM 1250 H2 HOH V 1 19.105 10.649 4.381 1.00 0.00 H +TER 1251 HOH V 1 +ATOM 1252 O HOH W 1 28.032 15.083 11.490 1.00 0.00 O +ATOM 1253 H1 HOH W 1 28.546 14.993 12.293 1.00 0.00 H +ATOM 1254 H2 HOH W 1 27.189 15.429 11.783 1.00 0.00 H +TER 1255 HOH W 1 +ATOM 1256 O HOH X 1 22.486 15.148 2.696 1.00 0.00 O +ATOM 1257 H1 HOH X 1 22.310 14.232 2.483 1.00 0.00 H +ATOM 1258 H2 HOH X 1 21.632 15.507 2.936 1.00 0.00 H +TER 1259 HOH X 1 +ATOM 1260 O HOH Y 1 29.275 14.503 3.553 1.00 0.00 O +ATOM 1261 H1 HOH Y 1 29.731 13.722 3.867 1.00 0.00 H +ATOM 1262 H2 HOH Y 1 29.614 15.214 4.098 1.00 0.00 H +TER 1263 HOH Y 1 +ATOM 1264 O HOH Z 1 17.025 10.275 10.712 1.00 0.00 O +ATOM 1265 H1 HOH Z 1 17.188 9.805 9.894 1.00 0.00 H +ATOM 1266 H2 HOH Z 1 17.490 9.767 11.377 1.00 0.00 H +TER 1267 HOH Z 1 +ATOM 1268 O HOH A 1 31.085 3.493 12.482 1.00 0.00 O +ATOM 1269 H1 HOH A 1 30.234 3.194 12.803 1.00 0.00 H +ATOM 1270 H2 HOH A 1 30.925 3.737 11.570 1.00 0.00 H +TER 1271 HOH A 1 +ATOM 1272 O HOH B 1 28.180 4.993 14.582 1.00 0.00 O +ATOM 1273 H1 HOH B 1 28.505 4.160 14.242 1.00 0.00 H +ATOM 1274 H2 HOH B 1 28.968 5.516 14.729 1.00 0.00 H +TER 1275 HOH B 1 +ATOM 1276 O HOH C 1 21.589 4.529 3.477 1.00 0.00 O +ATOM 1277 H1 HOH C 1 21.363 4.312 4.381 1.00 0.00 H +ATOM 1278 H2 HOH C 1 20.808 4.962 3.131 1.00 0.00 H +TER 1279 HOH C 1 +ATOM 1280 O HOH D 1 28.818 4.535 2.076 1.00 0.00 O +ATOM 1281 H1 HOH D 1 28.219 5.259 1.892 1.00 0.00 H +ATOM 1282 H2 HOH D 1 29.366 4.473 1.293 1.00 0.00 H +TER 1283 HOH D 1 +ATOM 1284 O HOH E 1 24.028 5.427 14.143 1.00 0.00 O +ATOM 1285 H1 HOH E 1 23.933 4.487 13.993 1.00 0.00 H +ATOM 1286 H2 HOH E 1 24.872 5.649 13.747 1.00 0.00 H +TER 1287 HOH E 1 +ATOM 1288 O HOH F 1 27.425 3.171 4.106 1.00 0.00 O +ATOM 1289 H1 HOH F 1 27.818 3.489 3.293 1.00 0.00 H +ATOM 1290 H2 HOH F 1 27.787 2.293 4.220 1.00 0.00 H +TER 1291 HOH F 1 +ATOM 1292 O HOH G 1 25.734 1.922 15.366 1.00 0.00 O +ATOM 1293 H1 HOH G 1 25.044 1.729 16.000 1.00 0.00 H +ATOM 1294 H2 HOH G 1 26.477 2.206 15.898 1.00 0.00 H +TER 1295 HOH G 1 +ATOM 1296 O HOH H 1 28.010 5.762 8.201 1.00 0.00 O +ATOM 1297 H1 HOH H 1 27.278 6.271 8.550 1.00 0.00 H +ATOM 1298 H2 HOH H 1 27.613 4.945 7.900 1.00 0.00 H +TER 1299 HOH H 1 +ATOM 1300 O HOH I 1 24.448 2.437 6.606 1.00 0.00 O +ATOM 1301 H1 HOH I 1 24.452 1.996 5.757 1.00 0.00 H +ATOM 1302 H2 HOH I 1 25.343 2.759 6.714 1.00 0.00 H +TER 1303 HOH I 1 +ATOM 1304 O HOH J 1 20.298 2.320 5.566 1.00 0.00 O +ATOM 1305 H1 HOH J 1 19.958 2.798 6.322 1.00 0.00 H +ATOM 1306 H2 HOH J 1 19.536 1.867 5.206 1.00 0.00 H +TER 1307 HOH J 1 +ATOM 1308 O HOH K 1 18.599 9.650 12.872 1.00 0.00 O +ATOM 1309 H1 HOH K 1 18.215 9.009 13.470 1.00 0.00 H +ATOM 1310 H2 HOH K 1 18.910 10.354 13.442 1.00 0.00 H +TER 1311 HOH K 1 +ATOM 1312 O HOH L 1 24.749 6.498 8.353 1.00 0.00 O +ATOM 1313 H1 HOH L 1 25.116 6.023 9.099 1.00 0.00 H +ATOM 1314 H2 HOH L 1 24.559 7.372 8.694 1.00 0.00 H +TER 1315 HOH L 1 +ATOM 1316 O HOH M 1 22.539 5.538 10.671 1.00 0.00 O +ATOM 1317 H1 HOH M 1 22.235 6.418 10.896 1.00 0.00 H +ATOM 1318 H2 HOH M 1 23.493 5.598 10.707 1.00 0.00 H +TER 1319 HOH M 1 +ATOM 1320 O HOH N 1 27.208 8.812 12.948 1.00 0.00 O +ATOM 1321 H1 HOH N 1 27.141 7.892 12.693 1.00 0.00 H +ATOM 1322 H2 HOH N 1 26.578 8.910 13.662 1.00 0.00 H +TER 1323 HOH N 1 +ATOM 1324 O HOH O 1 21.111 9.413 4.906 1.00 0.00 O +ATOM 1325 H1 HOH O 1 21.629 8.609 4.852 1.00 0.00 H +ATOM 1326 H2 HOH O 1 20.659 9.351 5.748 1.00 0.00 H +TER 1327 HOH O 1 +ATOM 1328 O HOH P 1 18.595 6.379 11.818 1.00 0.00 O +ATOM 1329 H1 HOH P 1 18.237 7.044 12.406 1.00 0.00 H +ATOM 1330 H2 HOH P 1 18.301 5.547 12.190 1.00 0.00 H +TER 1331 HOH P 1 +ATOM 1332 O HOH Q 1 21.796 6.837 14.702 1.00 0.00 O +ATOM 1333 H1 HOH Q 1 21.497 6.983 13.805 1.00 0.00 H +ATOM 1334 H2 HOH Q 1 22.568 6.278 14.610 1.00 0.00 H +TER 1335 HOH Q 1 +ATOM 1336 O HOH R 1 27.139 11.634 12.698 1.00 0.00 O +ATOM 1337 H1 HOH R 1 27.154 10.702 12.480 1.00 0.00 H +ATOM 1338 H2 HOH R 1 26.432 11.720 13.337 1.00 0.00 H +TER 1339 HOH R 1 +ATOM 1340 O HOH S 1 28.880 10.001 5.543 1.00 0.00 O +ATOM 1341 H1 HOH S 1 29.233 9.404 4.883 1.00 0.00 H +ATOM 1342 H2 HOH S 1 27.997 9.675 5.714 1.00 0.00 H +TER 1343 HOH S 1 +ATOM 1344 O HOH T 1 24.967 10.761 2.950 1.00 0.00 O +ATOM 1345 H1 HOH T 1 25.654 11.308 3.331 1.00 0.00 H +ATOM 1346 H2 HOH T 1 24.180 11.305 2.985 1.00 0.00 H +TER 1347 HOH T 1 +ATOM 1348 O HOH U 1 24.269 7.765 2.563 1.00 0.00 O +ATOM 1349 H1 HOH U 1 24.726 8.576 2.789 1.00 0.00 H +ATOM 1350 H2 HOH U 1 23.918 7.447 3.395 1.00 0.00 H +TER 1351 HOH U 1 +ATOM 1352 O HOH V 1 26.573 13.276 9.792 1.00 0.00 O +ATOM 1353 H1 HOH V 1 27.217 13.482 10.469 1.00 0.00 H +ATOM 1354 H2 HOH V 1 26.936 12.515 9.339 1.00 0.00 H +TER 1355 HOH V 1 +ATOM 1356 O HOH W 1 27.846 11.279 8.510 1.00 0.00 O +ATOM 1357 H1 HOH W 1 28.488 10.578 8.623 1.00 0.00 H +ATOM 1358 H2 HOH W 1 28.371 12.059 8.329 1.00 0.00 H +TER 1359 HOH W 1 +ATOM 1360 O HOH X 1 29.620 12.079 11.713 1.00 0.00 O +ATOM 1361 H1 HOH X 1 29.955 12.665 12.391 1.00 0.00 H +ATOM 1362 H2 HOH X 1 28.700 11.948 11.943 1.00 0.00 H +TER 1363 HOH X 1 +ATOM 1364 O HOH Y 1 25.449 12.128 14.882 1.00 0.00 O +ATOM 1365 H1 HOH Y 1 25.128 11.409 15.427 1.00 0.00 H +ATOM 1366 H2 HOH Y 1 24.774 12.803 14.956 1.00 0.00 H +TER 1367 HOH Y 1 +ATOM 1368 O HOH Z 1 28.664 2.360 10.246 1.00 0.00 O +ATOM 1369 H1 HOH Z 1 29.032 1.540 10.574 1.00 0.00 H +ATOM 1370 H2 HOH Z 1 27.804 2.420 10.661 1.00 0.00 H +TER 1371 HOH Z 1 +ATOM 1372 O HOH A 1 23.999 3.595 2.470 1.00 0.00 O +ATOM 1373 H1 HOH A 1 23.290 4.063 2.912 1.00 0.00 H +ATOM 1374 H2 HOH A 1 24.283 2.937 3.105 1.00 0.00 H +TER 1375 HOH A 1 +ATOM 1376 O HOH B 1 25.624 5.014 10.470 1.00 0.00 O +ATOM 1377 H1 HOH B 1 26.123 5.489 11.135 1.00 0.00 H +ATOM 1378 H2 HOH B 1 25.766 4.091 10.677 1.00 0.00 H +TER 1379 HOH B 1 +ATOM 1380 O HOH C 1 25.118 15.555 3.183 1.00 0.00 O +ATOM 1381 H1 HOH C 1 25.372 15.517 2.261 1.00 0.00 H +ATOM 1382 H2 HOH C 1 24.169 15.429 3.176 1.00 0.00 H +TER 1383 HOH C 1 +ATOM 1384 O HOH D 1 20.597 15.738 6.106 1.00 0.00 O +ATOM 1385 H1 HOH D 1 21.334 15.190 6.377 1.00 0.00 H +ATOM 1386 H2 HOH D 1 20.981 16.604 5.966 1.00 0.00 H +TER 1387 HOH D 1 +ATOM 1388 O HOH E 1 17.482 11.806 1.980 1.00 0.00 O +ATOM 1389 H1 HOH E 1 16.556 12.048 1.970 1.00 0.00 H +ATOM 1390 H2 HOH E 1 17.947 12.633 1.858 1.00 0.00 H +TER 1391 HOH E 1 +ATOM 1392 O HOH F 1 28.440 11.031 15.242 1.00 0.00 O +ATOM 1393 H1 HOH F 1 27.833 11.054 14.501 1.00 0.00 H +ATOM 1394 H2 HOH F 1 28.135 10.299 15.779 1.00 0.00 H +TER 1395 HOH F 1 +ATOM 1396 O HOH G 1 29.870 14.759 13.853 1.00 0.00 O +ATOM 1397 H1 HOH G 1 30.822 14.675 13.803 1.00 0.00 H +ATOM 1398 H2 HOH G 1 29.722 15.423 14.526 1.00 0.00 H +TER 1399 HOH G 1 +ATOM 1400 O HOH H 1 17.323 7.410 14.238 1.00 0.00 O +ATOM 1401 H1 HOH H 1 17.827 6.831 14.810 1.00 0.00 H +ATOM 1402 H2 HOH H 1 16.584 7.694 14.776 1.00 0.00 H +TER 1403 HOH H 1 +ATOM 1404 O HOH I 1 24.377 8.817 13.771 1.00 0.00 O +ATOM 1405 H1 HOH I 1 23.611 9.386 13.687 1.00 0.00 H +ATOM 1406 H2 HOH I 1 24.558 8.525 12.878 1.00 0.00 H +TER 1407 HOH I 1 +ATOM 1408 O HOH J 1 19.355 5.553 15.133 1.00 0.00 O +ATOM 1409 H1 HOH J 1 19.396 5.255 16.041 1.00 0.00 H +ATOM 1410 H2 HOH J 1 20.210 5.954 14.974 1.00 0.00 H +TER 1411 HOH J 1 +ATOM 1412 O HOH K 1 21.296 4.132 13.100 1.00 0.00 O +ATOM 1413 H1 HOH K 1 20.765 3.642 12.473 1.00 0.00 H +ATOM 1414 H2 HOH K 1 21.965 4.561 12.566 1.00 0.00 H +TER 1415 HOH K 1 +ATOM 1416 O HOH L 1 30.194 8.599 12.864 1.00 0.00 O +ATOM 1417 H1 HOH L 1 30.608 8.754 13.714 1.00 0.00 H +ATOM 1418 H2 HOH L 1 29.259 8.725 13.027 1.00 0.00 H +TER 1419 HOH L 1 +ATOM 1420 O HOH M 1 24.955 8.551 10.834 1.00 0.00 O +ATOM 1421 H1 HOH M 1 25.374 9.395 10.662 1.00 0.00 H +ATOM 1422 H2 HOH M 1 24.036 8.689 10.605 1.00 0.00 H +TER 1423 HOH M 1 +ATOM 1424 O HOH N 1 27.292 6.283 12.218 1.00 0.00 O +ATOM 1425 H1 HOH N 1 27.411 5.687 12.957 1.00 0.00 H +ATOM 1426 H2 HOH N 1 28.151 6.320 11.798 1.00 0.00 H +TER 1427 HOH N 1 +ATOM 1428 O HOH O 1 29.630 6.837 10.794 1.00 0.00 O +ATOM 1429 H1 HOH O 1 29.104 7.361 10.191 1.00 0.00 H +ATOM 1430 H2 HOH O 1 29.973 7.470 11.425 1.00 0.00 H +TER 1431 HOH O 1 +ATOM 1432 O HOH P 1 22.806 14.857 11.950 1.00 0.00 O +ATOM 1433 H1 HOH P 1 22.268 15.581 11.631 1.00 0.00 H +ATOM 1434 H2 HOH P 1 23.059 14.380 11.160 1.00 0.00 H +TER 1435 HOH P 1 +ATOM 1436 O HOH Q 1 24.058 2.825 13.475 1.00 0.00 O +ATOM 1437 H1 HOH Q 1 24.648 2.517 14.163 1.00 0.00 H +ATOM 1438 H2 HOH Q 1 23.240 2.353 13.631 1.00 0.00 H +TER 1439 HOH Q 1 +ATOM 1440 O HOH R 1 28.878 2.442 13.709 1.00 0.00 O +ATOM 1441 H1 HOH R 1 28.189 1.780 13.644 1.00 0.00 H +ATOM 1442 H2 HOH R 1 29.598 1.996 14.154 1.00 0.00 H +TER 1443 HOH R 1 +ATOM 1444 O HOH S 1 25.662 16.092 12.208 1.00 0.00 O +ATOM 1445 H1 HOH S 1 25.588 16.995 12.516 1.00 0.00 H +ATOM 1446 H2 HOH S 1 24.760 15.773 12.181 1.00 0.00 H +TER 1447 HOH S 1 +ATOM 1448 O HOH T 1 17.065 13.419 5.512 1.00 0.00 O +ATOM 1449 H1 HOH T 1 17.395 12.551 5.280 1.00 0.00 H +ATOM 1450 H2 HOH T 1 17.494 13.625 6.342 1.00 0.00 H +TER 1451 HOH T 1 +ATOM 1452 O HOH U 1 21.661 11.750 3.172 1.00 0.00 O +ATOM 1453 H1 HOH U 1 21.361 11.627 4.072 1.00 0.00 H +ATOM 1454 H2 HOH U 1 21.555 10.891 2.764 1.00 0.00 H +TER 1455 HOH U 1 +ATOM 1456 O HOH V 1 17.554 14.286 8.250 1.00 0.00 O +ATOM 1457 H1 HOH V 1 17.117 14.467 9.082 1.00 0.00 H +ATOM 1458 H2 HOH V 1 18.122 15.044 8.108 1.00 0.00 H +TER 1459 HOH V 1 +ATOM 1460 O HOH W 1 17.386 6.798 4.609 1.00 0.00 O +ATOM 1461 H1 HOH W 1 16.731 6.530 3.965 1.00 0.00 H +ATOM 1462 H2 HOH W 1 18.224 6.689 4.159 1.00 0.00 H +TER 1463 HOH W 1 +ATOM 1464 O HOH X 1 18.424 7.184 9.149 1.00 0.00 O +ATOM 1465 H1 HOH X 1 18.791 7.096 10.029 1.00 0.00 H +ATOM 1466 H2 HOH X 1 17.855 6.420 9.050 1.00 0.00 H +TER 1467 HOH X 1 +ATOM 1468 O HOH Y 1 17.975 4.095 13.055 1.00 0.00 O +ATOM 1469 H1 HOH Y 1 17.081 4.061 13.394 1.00 0.00 H +ATOM 1470 H2 HOH Y 1 18.515 4.293 13.820 1.00 0.00 H +TER 1471 HOH Y 1 +ATOM 1472 O HOH Z 1 19.839 11.697 14.311 1.00 0.00 O +ATOM 1473 H1 HOH Z 1 19.796 11.326 15.193 1.00 0.00 H +ATOM 1474 H2 HOH Z 1 19.970 12.635 14.451 1.00 0.00 H +TER 1475 HOH Z 1 +ATOM 1476 O HOH A 1 23.540 13.253 9.912 1.00 0.00 O +ATOM 1477 H1 HOH A 1 23.299 13.520 9.025 1.00 0.00 H +ATOM 1478 H2 HOH A 1 24.480 13.424 9.967 1.00 0.00 H +TER 1479 HOH A 1 +ATOM 1480 O HOH B 1 19.678 14.643 11.431 1.00 0.00 O +ATOM 1481 H1 HOH B 1 19.084 14.512 12.170 1.00 0.00 H +ATOM 1482 H2 HOH B 1 19.670 13.807 10.965 1.00 0.00 H +TER 1483 HOH B 1 +ATOM 1484 O HOH C 1 19.309 12.009 10.382 1.00 0.00 O +ATOM 1485 H1 HOH C 1 18.583 11.390 10.314 1.00 0.00 H +ATOM 1486 H2 HOH C 1 19.370 12.403 9.512 1.00 0.00 H +TER 1487 HOH C 1 +ATOM 1488 O HOH D 1 22.914 14.224 7.167 1.00 0.00 O +ATOM 1489 H1 HOH D 1 23.430 13.612 6.642 1.00 0.00 H +ATOM 1490 H2 HOH D 1 23.563 14.726 7.658 1.00 0.00 H +TER 1491 HOH D 1 +ATOM 1492 O HOH E 1 25.653 15.114 7.994 1.00 0.00 O +ATOM 1493 H1 HOH E 1 25.941 14.860 7.117 1.00 0.00 H +ATOM 1494 H2 HOH E 1 26.166 14.562 8.584 1.00 0.00 H +TER 1495 HOH E 1 +ATOM 1496 O HOH F 1 17.592 15.326 3.592 1.00 0.00 O +ATOM 1497 H1 HOH F 1 17.424 14.694 4.290 1.00 0.00 H +ATOM 1498 H2 HOH F 1 16.726 15.532 3.241 1.00 0.00 H +TER 1499 HOH F 1 +ATOM 1500 O HOH G 1 25.720 16.036 15.360 1.00 0.00 O +ATOM 1501 H1 HOH G 1 26.647 15.800 15.404 1.00 0.00 H +ATOM 1502 H2 HOH G 1 25.705 16.863 14.879 1.00 0.00 H +TER 1503 HOH G 1 +ATOM 1504 O HOH H 1 9.640 24.909 23.615 1.00 0.00 O +ATOM 1505 H1 HOH H 1 9.559 23.995 23.344 1.00 0.00 H +ATOM 1506 H2 HOH H 1 9.226 25.406 22.909 1.00 0.00 H +TER 1507 HOH H 1 +ATOM 1508 O HOH I 1 7.772 26.687 25.496 1.00 0.00 O +ATOM 1509 H1 HOH I 1 6.996 26.207 25.786 1.00 0.00 H +ATOM 1510 H2 HOH I 1 8.423 26.008 25.321 1.00 0.00 H +TER 1511 HOH I 1 +ATOM 1512 O HOH J 1 11.792 31.093 24.276 1.00 0.00 O +ATOM 1513 H1 HOH J 1 11.330 30.322 24.604 1.00 0.00 H +ATOM 1514 H2 HOH J 1 12.605 31.120 24.781 1.00 0.00 H +TER 1515 HOH J 1 +ATOM 1516 O HOH K 1 7.212 29.363 25.503 1.00 0.00 O +ATOM 1517 H1 HOH K 1 7.143 28.422 25.342 1.00 0.00 H +ATOM 1518 H2 HOH K 1 7.974 29.453 26.075 1.00 0.00 H +TER 1519 HOH K 1 +ATOM 1520 O HOH L 1 8.243 22.170 25.730 1.00 0.00 O +ATOM 1521 H1 HOH L 1 8.619 21.297 25.617 1.00 0.00 H +ATOM 1522 H2 HOH L 1 8.145 22.506 24.839 1.00 0.00 H +TER 1523 HOH L 1 +ATOM 1524 O HOH M 1 2.374 20.543 21.191 1.00 0.00 O +ATOM 1525 H1 HOH M 1 2.480 21.443 21.498 1.00 0.00 H +ATOM 1526 H2 HOH M 1 1.463 20.494 20.901 1.00 0.00 H +TER 1527 HOH M 1 +ATOM 1528 O HOH N 1 12.025 19.665 22.663 1.00 0.00 O +ATOM 1529 H1 HOH N 1 12.846 19.175 22.705 1.00 0.00 H +ATOM 1530 H2 HOH N 1 12.059 20.255 23.416 1.00 0.00 H +TER 1531 HOH N 1 +ATOM 1532 O HOH O 1 4.214 23.511 25.524 1.00 0.00 O +ATOM 1533 H1 HOH O 1 4.722 24.009 26.165 1.00 0.00 H +ATOM 1534 H2 HOH O 1 4.746 22.735 25.348 1.00 0.00 H +TER 1535 HOH O 1 +ATOM 1536 O HOH P 1 16.315 21.682 29.227 1.00 0.00 O +ATOM 1537 H1 HOH P 1 15.611 22.070 28.708 1.00 0.00 H +ATOM 1538 H2 HOH P 1 16.581 22.377 29.829 1.00 0.00 H +TER 1539 HOH P 1 +ATOM 1540 O HOH Q 1 2.498 18.151 29.790 1.00 0.00 O +ATOM 1541 H1 HOH Q 1 2.500 18.668 28.985 1.00 0.00 H +ATOM 1542 H2 HOH Q 1 1.668 17.674 29.767 1.00 0.00 H +TER 1543 HOH Q 1 +ATOM 1544 O HOH R 1 8.885 28.263 21.289 1.00 0.00 O +ATOM 1545 H1 HOH R 1 8.267 28.728 20.726 1.00 0.00 H +ATOM 1546 H2 HOH R 1 9.397 28.956 21.706 1.00 0.00 H +TER 1547 HOH R 1 +ATOM 1548 O HOH S 1 3.748 27.791 27.968 1.00 0.00 O +ATOM 1549 H1 HOH S 1 3.415 28.418 28.610 1.00 0.00 H +ATOM 1550 H2 HOH S 1 3.925 28.317 27.188 1.00 0.00 H +TER 1551 HOH S 1 +ATOM 1552 O HOH T 1 12.262 21.605 25.435 1.00 0.00 O +ATOM 1553 H1 HOH T 1 11.557 21.894 26.016 1.00 0.00 H +ATOM 1554 H2 HOH T 1 12.623 22.415 25.075 1.00 0.00 H +TER 1555 HOH T 1 +ATOM 1556 O HOH U 1 2.960 29.759 29.783 1.00 0.00 O +ATOM 1557 H1 HOH U 1 3.577 30.434 29.501 1.00 0.00 H +ATOM 1558 H2 HOH U 1 2.099 30.168 29.691 1.00 0.00 H +TER 1559 HOH U 1 +ATOM 1560 O HOH V 1 15.330 21.051 25.826 1.00 0.00 O +ATOM 1561 H1 HOH V 1 14.383 21.085 25.958 1.00 0.00 H +ATOM 1562 H2 HOH V 1 15.655 21.865 26.211 1.00 0.00 H +TER 1563 HOH V 1 +ATOM 1564 O HOH W 1 5.862 17.350 24.122 1.00 0.00 O +ATOM 1565 H1 HOH W 1 6.170 16.795 23.405 1.00 0.00 H +ATOM 1566 H2 HOH W 1 4.932 17.485 23.939 1.00 0.00 H +TER 1567 HOH W 1 +ATOM 1568 O HOH X 1 12.708 29.789 21.502 1.00 0.00 O +ATOM 1569 H1 HOH X 1 12.598 28.846 21.627 1.00 0.00 H +ATOM 1570 H2 HOH X 1 12.705 30.150 22.388 1.00 0.00 H +TER 1571 HOH X 1 +ATOM 1572 O HOH Y 1 10.812 27.970 27.741 1.00 0.00 O +ATOM 1573 H1 HOH Y 1 11.229 27.756 26.906 1.00 0.00 H +ATOM 1574 H2 HOH Y 1 11.536 28.227 28.312 1.00 0.00 H +TER 1575 HOH Y 1 +ATOM 1576 O HOH Z 1 8.250 25.415 20.858 1.00 0.00 O +ATOM 1577 H1 HOH Z 1 7.323 25.349 21.087 1.00 0.00 H +ATOM 1578 H2 HOH Z 1 8.403 26.353 20.743 1.00 0.00 H +TER 1579 HOH Z 1 +ATOM 1580 O HOH A 1 8.237 21.687 17.855 1.00 0.00 O +ATOM 1581 H1 HOH A 1 7.298 21.848 17.940 1.00 0.00 H +ATOM 1582 H2 HOH A 1 8.556 22.406 17.308 1.00 0.00 H +TER 1583 HOH A 1 +ATOM 1584 O HOH B 1 14.758 26.369 27.832 1.00 0.00 O +ATOM 1585 H1 HOH B 1 13.930 26.438 27.357 1.00 0.00 H +ATOM 1586 H2 HOH B 1 15.354 26.954 27.364 1.00 0.00 H +TER 1587 HOH B 1 +ATOM 1588 O HOH C 1 12.280 26.977 21.361 1.00 0.00 O +ATOM 1589 H1 HOH C 1 11.661 26.639 20.714 1.00 0.00 H +ATOM 1590 H2 HOH C 1 12.262 26.333 22.069 1.00 0.00 H +TER 1591 HOH C 1 +ATOM 1592 O HOH D 1 11.723 23.156 28.778 1.00 0.00 O +ATOM 1593 H1 HOH D 1 11.310 23.981 29.032 1.00 0.00 H +ATOM 1594 H2 HOH D 1 10.990 22.570 28.586 1.00 0.00 H +TER 1595 HOH D 1 +ATOM 1596 O HOH E 1 3.856 25.942 23.640 1.00 0.00 O +ATOM 1597 H1 HOH E 1 3.452 25.229 23.144 1.00 0.00 H +ATOM 1598 H2 HOH E 1 3.942 25.597 24.529 1.00 0.00 H +TER 1599 HOH E 1 +ATOM 1600 O HOH F 1 4.324 29.628 25.804 1.00 0.00 O +ATOM 1601 H1 HOH F 1 4.027 29.023 25.125 1.00 0.00 H +ATOM 1602 H2 HOH F 1 5.274 29.666 25.693 1.00 0.00 H +TER 1603 HOH F 1 +ATOM 1604 O HOH G 1 2.569 22.716 27.420 1.00 0.00 O +ATOM 1605 H1 HOH G 1 3.120 22.826 26.645 1.00 0.00 H +ATOM 1606 H2 HOH G 1 3.083 23.090 28.135 1.00 0.00 H +TER 1607 HOH G 1 +ATOM 1608 O HOH H 1 10.456 26.216 18.369 1.00 0.00 O +ATOM 1609 H1 HOH H 1 10.896 25.378 18.222 1.00 0.00 H +ATOM 1610 H2 HOH H 1 11.169 26.849 18.455 1.00 0.00 H +TER 1611 HOH H 1 +ATOM 1612 O HOH I 1 3.023 18.180 24.523 1.00 0.00 O +ATOM 1613 H1 HOH I 1 2.580 18.961 24.191 1.00 0.00 H +ATOM 1614 H2 HOH I 1 3.581 18.503 25.230 1.00 0.00 H +TER 1615 HOH I 1 +ATOM 1616 O HOH J 1 6.139 17.801 19.403 1.00 0.00 O +ATOM 1617 H1 HOH J 1 5.514 17.797 20.129 1.00 0.00 H +ATOM 1618 H2 HOH J 1 6.052 16.934 19.007 1.00 0.00 H +TER 1619 HOH J 1 +ATOM 1620 O HOH K 1 5.060 18.724 26.382 1.00 0.00 O +ATOM 1621 H1 HOH K 1 5.358 19.631 26.301 1.00 0.00 H +ATOM 1622 H2 HOH K 1 5.609 18.236 25.768 1.00 0.00 H +TER 1623 HOH K 1 +ATOM 1624 O HOH L 1 2.814 23.303 22.251 1.00 0.00 O +ATOM 1625 H1 HOH L 1 2.588 23.087 23.156 1.00 0.00 H +ATOM 1626 H2 HOH L 1 2.033 23.736 21.906 1.00 0.00 H +TER 1627 HOH L 1 +ATOM 1628 O HOH M 1 10.044 23.309 20.850 1.00 0.00 O +ATOM 1629 H1 HOH M 1 9.445 24.033 20.666 1.00 0.00 H +ATOM 1630 H2 HOH M 1 10.592 23.247 20.068 1.00 0.00 H +TER 1631 HOH M 1 +ATOM 1632 O HOH N 1 8.650 21.946 22.880 1.00 0.00 O +ATOM 1633 H1 HOH N 1 9.043 22.263 22.067 1.00 0.00 H +ATOM 1634 H2 HOH N 1 9.012 21.067 22.995 1.00 0.00 H +TER 1635 HOH N 1 +ATOM 1636 O HOH O 1 9.236 24.536 26.975 1.00 0.00 O +ATOM 1637 H1 HOH O 1 8.504 25.045 27.324 1.00 0.00 H +ATOM 1638 H2 HOH O 1 8.838 23.719 26.674 1.00 0.00 H +TER 1639 HOH O 1 +ATOM 1640 O HOH P 1 5.674 21.212 25.381 1.00 0.00 O +ATOM 1641 H1 HOH P 1 5.677 20.771 24.531 1.00 0.00 H +ATOM 1642 H2 HOH P 1 6.569 21.534 25.488 1.00 0.00 H +TER 1643 HOH P 1 +ATOM 1644 O HOH Q 1 5.736 22.213 18.371 1.00 0.00 O +ATOM 1645 H1 HOH Q 1 5.857 22.172 19.320 1.00 0.00 H +ATOM 1646 H2 HOH Q 1 5.351 23.075 18.216 1.00 0.00 H +TER 1647 HOH Q 1 +ATOM 1648 O HOH R 1 9.699 19.990 26.388 1.00 0.00 O +ATOM 1649 H1 HOH R 1 9.716 20.441 27.232 1.00 0.00 H +ATOM 1650 H2 HOH R 1 9.450 19.090 26.601 1.00 0.00 H +TER 1651 HOH R 1 +ATOM 1652 O HOH S 1 4.748 24.523 17.770 1.00 0.00 O +ATOM 1653 H1 HOH S 1 4.180 24.075 17.143 1.00 0.00 H +ATOM 1654 H2 HOH S 1 5.457 24.882 17.236 1.00 0.00 H +TER 1655 HOH S 1 +ATOM 1656 O HOH T 1 5.975 25.272 27.127 1.00 0.00 O +ATOM 1657 H1 HOH T 1 6.342 24.798 27.873 1.00 0.00 H +ATOM 1658 H2 HOH T 1 5.785 26.146 27.468 1.00 0.00 H +TER 1659 HOH T 1 +ATOM 1660 O HOH U 1 3.764 24.313 29.446 1.00 0.00 O +ATOM 1661 H1 HOH U 1 3.460 25.192 29.671 1.00 0.00 H +ATOM 1662 H2 HOH U 1 4.719 24.373 29.481 1.00 0.00 H +TER 1663 HOH U 1 +ATOM 1664 O HOH V 1 2.293 28.519 20.042 1.00 0.00 O +ATOM 1665 H1 HOH V 1 1.519 27.979 19.882 1.00 0.00 H +ATOM 1666 H2 HOH V 1 3.022 28.000 19.704 1.00 0.00 H +TER 1667 HOH V 1 +ATOM 1668 O HOH W 1 13.051 27.515 25.835 1.00 0.00 O +ATOM 1669 H1 HOH W 1 13.771 28.011 25.445 1.00 0.00 H +ATOM 1670 H2 HOH W 1 12.850 26.837 25.190 1.00 0.00 H +TER 1671 HOH W 1 +ATOM 1672 O HOH X 1 8.512 18.909 19.978 1.00 0.00 O +ATOM 1673 H1 HOH X 1 7.699 18.411 19.902 1.00 0.00 H +ATOM 1674 H2 HOH X 1 8.319 19.749 19.562 1.00 0.00 H +TER 1675 HOH X 1 +ATOM 1676 O HOH Y 1 11.227 23.281 18.274 1.00 0.00 O +ATOM 1677 H1 HOH Y 1 12.115 23.593 18.099 1.00 0.00 H +ATOM 1678 H2 HOH Y 1 11.198 22.408 17.882 1.00 0.00 H +TER 1679 HOH Y 1 +ATOM 1680 O HOH Z 1 2.336 28.187 23.680 1.00 0.00 O +ATOM 1681 H1 HOH Z 1 2.854 27.384 23.626 1.00 0.00 H +ATOM 1682 H2 HOH Z 1 1.885 28.125 24.522 1.00 0.00 H +TER 1683 HOH Z 1 +ATOM 1684 O HOH A 1 7.223 29.454 18.953 1.00 0.00 O +ATOM 1685 H1 HOH A 1 7.565 30.198 18.457 1.00 0.00 H +ATOM 1686 H2 HOH A 1 6.395 29.767 19.315 1.00 0.00 H +TER 1687 HOH A 1 +ATOM 1688 O HOH B 1 13.499 24.592 17.742 1.00 0.00 O +ATOM 1689 H1 HOH B 1 13.415 25.024 16.892 1.00 0.00 H +ATOM 1690 H2 HOH B 1 14.218 25.052 18.175 1.00 0.00 H +TER 1691 HOH B 1 +ATOM 1692 O HOH C 1 10.106 28.775 24.318 1.00 0.00 O +ATOM 1693 H1 HOH C 1 10.458 28.178 23.658 1.00 0.00 H +ATOM 1694 H2 HOH C 1 9.222 28.450 24.488 1.00 0.00 H +TER 1695 HOH C 1 +ATOM 1696 O HOH D 1 6.192 29.535 21.725 1.00 0.00 O +ATOM 1697 H1 HOH D 1 6.880 30.082 22.105 1.00 0.00 H +ATOM 1698 H2 HOH D 1 5.406 30.079 21.760 1.00 0.00 H +TER 1699 HOH D 1 +ATOM 1700 O HOH E 1 5.495 26.540 21.337 1.00 0.00 O +ATOM 1701 H1 HOH E 1 5.951 27.350 21.563 1.00 0.00 H +ATOM 1702 H2 HOH E 1 5.144 26.222 22.169 1.00 0.00 H +TER 1703 HOH E 1 +ATOM 1704 O HOH F 1 9.072 30.053 27.284 1.00 0.00 O +ATOM 1705 H1 HOH F 1 9.714 29.353 27.397 1.00 0.00 H +ATOM 1706 H2 HOH F 1 9.597 30.833 27.104 1.00 0.00 H +TER 1707 HOH F 1 +ATOM 1708 O HOH G 1 12.917 30.338 17.008 1.00 0.00 O +ATOM 1709 H1 HOH G 1 12.691 29.621 17.600 1.00 0.00 H +ATOM 1710 H2 HOH G 1 12.527 30.090 16.170 1.00 0.00 H +TER 1711 HOH G 1 +ATOM 1712 O HOH H 1 12.499 28.255 18.669 1.00 0.00 O +ATOM 1713 H1 HOH H 1 12.211 28.717 19.457 1.00 0.00 H +ATOM 1714 H2 HOH H 1 13.294 27.795 18.938 1.00 0.00 H +TER 1715 HOH H 1 +ATOM 1716 O HOH I 1 9.890 21.135 29.020 1.00 0.00 O +ATOM 1717 H1 HOH I 1 10.258 20.314 29.348 1.00 0.00 H +ATOM 1718 H2 HOH I 1 9.029 21.195 29.436 1.00 0.00 H +TER 1719 HOH I 1 +ATOM 1720 O HOH J 1 13.256 20.090 19.829 1.00 0.00 O +ATOM 1721 H1 HOH J 1 12.627 20.195 19.115 1.00 0.00 H +ATOM 1722 H2 HOH J 1 12.761 20.310 20.618 1.00 0.00 H +TER 1723 HOH J 1 +ATOM 1724 O HOH K 1 5.224 22.369 21.245 1.00 0.00 O +ATOM 1725 H1 HOH K 1 4.516 22.838 21.686 1.00 0.00 H +ATOM 1726 H2 HOH K 1 5.509 21.711 21.879 1.00 0.00 H +TER 1727 HOH K 1 +ATOM 1728 O HOH L 1 6.850 23.789 29.244 1.00 0.00 O +ATOM 1729 H1 HOH L 1 7.348 24.263 29.909 1.00 0.00 H +ATOM 1730 H2 HOH L 1 6.992 22.865 29.451 1.00 0.00 H +TER 1731 HOH L 1 +ATOM 1732 O HOH M 1 9.256 19.094 22.684 1.00 0.00 O +ATOM 1733 H1 HOH M 1 9.132 19.113 21.735 1.00 0.00 H +ATOM 1734 H2 HOH M 1 10.204 19.142 22.804 1.00 0.00 H +TER 1735 HOH M 1 +ATOM 1736 O HOH N 1 3.428 20.677 18.620 1.00 0.00 O +ATOM 1737 H1 HOH N 1 4.277 21.114 18.554 1.00 0.00 H +ATOM 1738 H2 HOH N 1 3.061 20.989 19.447 1.00 0.00 H +TER 1739 HOH N 1 +ATOM 1740 O HOH O 1 14.056 20.005 30.087 1.00 0.00 O +ATOM 1741 H1 HOH O 1 13.554 20.746 30.426 1.00 0.00 H +ATOM 1742 H2 HOH O 1 14.872 20.394 29.770 1.00 0.00 H +TER 1743 HOH O 1 +ATOM 1744 O HOH P 1 12.349 25.249 23.533 1.00 0.00 O +ATOM 1745 H1 HOH P 1 11.408 25.264 23.708 1.00 0.00 H +ATOM 1746 H2 HOH P 1 12.663 24.462 23.979 1.00 0.00 H +TER 1747 HOH P 1 +ATOM 1748 O HOH Q 1 2.327 26.931 17.093 1.00 0.00 O +ATOM 1749 H1 HOH Q 1 3.093 26.819 17.656 1.00 0.00 H +ATOM 1750 H2 HOH Q 1 2.404 26.234 16.441 1.00 0.00 H +TER 1751 HOH Q 1 +ATOM 1752 O HOH R 1 5.451 28.906 16.567 1.00 0.00 O +ATOM 1753 H1 HOH R 1 5.346 28.291 17.293 1.00 0.00 H +ATOM 1754 H2 HOH R 1 5.283 28.383 15.783 1.00 0.00 H +TER 1755 HOH R 1 +ATOM 1756 O HOH S 1 8.691 27.968 17.171 1.00 0.00 O +ATOM 1757 H1 HOH S 1 8.142 28.415 17.815 1.00 0.00 H +ATOM 1758 H2 HOH S 1 9.313 27.463 17.695 1.00 0.00 H +TER 1759 HOH S 1 +ATOM 1760 O HOH T 1 4.359 26.927 19.068 1.00 0.00 O +ATOM 1761 H1 HOH T 1 4.780 26.761 19.911 1.00 0.00 H +ATOM 1762 H2 HOH T 1 4.484 26.117 18.573 1.00 0.00 H +TER 1763 HOH T 1 +ATOM 1764 O HOH U 1 6.871 25.951 16.315 1.00 0.00 O +ATOM 1765 H1 HOH U 1 7.392 25.236 15.949 1.00 0.00 H +ATOM 1766 H2 HOH U 1 7.518 26.590 16.615 1.00 0.00 H +TER 1767 HOH U 1 +ATOM 1768 O HOH V 1 5.775 18.430 28.987 1.00 0.00 O +ATOM 1769 H1 HOH V 1 5.327 18.453 28.142 1.00 0.00 H +ATOM 1770 H2 HOH V 1 5.141 18.032 29.584 1.00 0.00 H +TER 1771 HOH V 1 +ATOM 1772 O HOH W 1 6.181 27.326 29.608 1.00 0.00 O +ATOM 1773 H1 HOH W 1 6.600 28.169 29.436 1.00 0.00 H +ATOM 1774 H2 HOH W 1 5.262 27.463 29.379 1.00 0.00 H +TER 1775 HOH W 1 +ATOM 1776 O HOH X 1 10.856 25.611 29.568 1.00 0.00 O +ATOM 1777 H1 HOH X 1 10.329 26.135 28.965 1.00 0.00 H +ATOM 1778 H2 HOH X 1 11.199 26.244 30.199 1.00 0.00 H +TER 1779 HOH X 1 +ATOM 1780 O HOH Y 1 3.255 23.001 16.013 1.00 0.00 O +ATOM 1781 H1 HOH Y 1 3.054 22.137 16.375 1.00 0.00 H +ATOM 1782 H2 HOH Y 1 3.084 22.914 15.076 1.00 0.00 H +TER 1783 HOH Y 1 +ATOM 1784 O HOH Z 1 10.733 17.811 18.542 1.00 0.00 O +ATOM 1785 H1 HOH Z 1 11.014 16.968 18.898 1.00 0.00 H +ATOM 1786 H2 HOH Z 1 9.960 18.044 19.056 1.00 0.00 H +TER 1787 HOH Z 1 +ATOM 1788 O HOH A 1 2.053 20.101 16.001 1.00 0.00 O +ATOM 1789 H1 HOH A 1 2.355 20.107 15.093 1.00 0.00 H +ATOM 1790 H2 HOH A 1 2.792 19.750 16.498 1.00 0.00 H +TER 1791 HOH A 1 +ATOM 1792 O HOH B 1 5.271 19.044 16.987 1.00 0.00 O +ATOM 1793 H1 HOH B 1 4.924 18.366 16.407 1.00 0.00 H +ATOM 1794 H2 HOH B 1 5.473 18.583 17.801 1.00 0.00 H +TER 1795 HOH B 1 +ATOM 1796 O HOH C 1 2.887 30.525 21.946 1.00 0.00 O +ATOM 1797 H1 HOH C 1 2.586 30.401 22.847 1.00 0.00 H +ATOM 1798 H2 HOH C 1 2.780 29.665 21.538 1.00 0.00 H +TER 1799 HOH C 1 +ATOM 1800 O HOH D 1 15.112 27.049 19.152 1.00 0.00 O +ATOM 1801 H1 HOH D 1 15.873 27.619 19.258 1.00 0.00 H +ATOM 1802 H2 HOH D 1 15.127 26.482 19.923 1.00 0.00 H +TER 1803 HOH D 1 +ATOM 1804 O HOH E 1 16.118 27.904 23.997 1.00 0.00 O +ATOM 1805 H1 HOH E 1 16.488 27.121 23.590 1.00 0.00 H +ATOM 1806 H2 HOH E 1 16.758 28.593 23.818 1.00 0.00 H +TER 1807 HOH E 1 +ATOM 1808 O HOH F 1 13.101 29.288 29.410 1.00 0.00 O +ATOM 1809 H1 HOH F 1 12.287 29.717 29.672 1.00 0.00 H +ATOM 1810 H2 HOH F 1 13.508 29.900 28.797 1.00 0.00 H +TER 1811 HOH F 1 +ATOM 1812 O HOH G 1 15.163 27.342 16.310 1.00 0.00 O +ATOM 1813 H1 HOH G 1 15.438 28.250 16.182 1.00 0.00 H +ATOM 1814 H2 HOH G 1 14.974 27.279 17.246 1.00 0.00 H +TER 1815 HOH G 1 +ATOM 1816 O HOH H 1 11.561 20.367 17.605 1.00 0.00 O +ATOM 1817 H1 HOH H 1 11.979 20.180 16.765 1.00 0.00 H +ATOM 1818 H2 HOH H 1 11.255 19.515 17.915 1.00 0.00 H +TER 1819 HOH H 1 +ATOM 1820 O HOH I 1 15.060 25.279 21.303 1.00 0.00 O +ATOM 1821 H1 HOH I 1 14.684 24.512 20.871 1.00 0.00 H +ATOM 1822 H2 HOH I 1 14.330 25.662 21.790 1.00 0.00 H +TER 1823 HOH I 1 +ATOM 1824 O HOH J 1 14.335 23.505 24.603 1.00 0.00 O +ATOM 1825 H1 HOH J 1 14.859 23.011 23.972 1.00 0.00 H +ATOM 1826 H2 HOH J 1 14.921 23.640 25.348 1.00 0.00 H +TER 1827 HOH J 1 +ATOM 1828 O HOH K 1 14.514 23.589 28.125 1.00 0.00 O +ATOM 1829 H1 HOH K 1 13.564 23.555 28.240 1.00 0.00 H +ATOM 1830 H2 HOH K 1 14.695 24.499 27.890 1.00 0.00 H +TER 1831 HOH K 1 +ATOM 1832 O HOH L 1 13.825 22.762 20.543 1.00 0.00 O +ATOM 1833 H1 HOH L 1 14.321 22.530 21.328 1.00 0.00 H +ATOM 1834 H2 HOH L 1 13.627 21.924 20.126 1.00 0.00 H +TER 1835 HOH L 1 +ATOM 1836 O HOH M 1 15.254 21.399 23.076 1.00 0.00 O +ATOM 1837 H1 HOH M 1 15.144 21.244 24.015 1.00 0.00 H +ATOM 1838 H2 HOH M 1 16.015 20.871 22.834 1.00 0.00 H +TER 1839 HOH M 1 +ATOM 1840 O HOH N 1 13.600 17.338 29.535 1.00 0.00 O +ATOM 1841 H1 HOH N 1 14.238 17.951 29.901 1.00 0.00 H +ATOM 1842 H2 HOH N 1 13.748 17.374 28.590 1.00 0.00 H +TER 1843 HOH N 1 +ATOM 1844 O HOH O 1 10.349 16.711 28.408 1.00 0.00 O +ATOM 1845 H1 HOH O 1 9.475 17.044 28.206 1.00 0.00 H +ATOM 1846 H2 HOH O 1 10.240 16.238 29.234 1.00 0.00 H +TER 1847 HOH O 1 +ATOM 1848 O HOH P 1 11.256 18.918 29.793 1.00 0.00 O +ATOM 1849 H1 HOH P 1 10.928 18.103 29.413 1.00 0.00 H +ATOM 1850 H2 HOH P 1 12.204 18.875 29.669 1.00 0.00 H +TER 1851 HOH P 1 +ATOM 1852 O HOH Q 1 8.097 17.628 27.348 1.00 0.00 O +ATOM 1853 H1 HOH Q 1 7.314 18.102 27.627 1.00 0.00 H +ATOM 1854 H2 HOH Q 1 7.803 16.723 27.239 1.00 0.00 H +TER 1855 HOH Q 1 +ATOM 1856 O HOH R 1 12.649 18.330 25.393 1.00 0.00 O +ATOM 1857 H1 HOH R 1 13.089 18.275 24.545 1.00 0.00 H +ATOM 1858 H2 HOH R 1 12.379 19.246 25.464 1.00 0.00 H +TER 1859 HOH R 1 +ATOM 1860 O HOH S 1 14.512 17.962 23.403 1.00 0.00 O +ATOM 1861 H1 HOH S 1 14.451 17.018 23.257 1.00 0.00 H +ATOM 1862 H2 HOH S 1 15.292 18.070 23.949 1.00 0.00 H +TER 1863 HOH S 1 +ATOM 1864 O HOH T 1 5.982 20.046 22.859 1.00 0.00 O +ATOM 1865 H1 HOH T 1 5.169 19.672 22.519 1.00 0.00 H +ATOM 1866 H2 HOH T 1 6.486 19.291 23.161 1.00 0.00 H +TER 1867 HOH T 1 +ATOM 1868 O HOH U 1 10.484 16.711 24.098 1.00 0.00 O +ATOM 1869 H1 HOH U 1 11.087 17.283 24.572 1.00 0.00 H +ATOM 1870 H2 HOH U 1 9.744 17.275 23.875 1.00 0.00 H +TER 1871 HOH U 1 +ATOM 1872 O HOH V 1 13.628 17.113 19.372 1.00 0.00 O +ATOM 1873 H1 HOH V 1 13.823 18.011 19.638 1.00 0.00 H +ATOM 1874 H2 HOH V 1 12.841 16.882 19.865 1.00 0.00 H +TER 1875 HOH V 1 +ATOM 1876 O HOH W 1 1.813 18.459 18.409 1.00 0.00 O +ATOM 1877 H1 HOH W 1 2.342 17.672 18.280 1.00 0.00 H +ATOM 1878 H2 HOH W 1 2.446 19.138 18.643 1.00 0.00 H +TER 1879 HOH W 1 +ATOM 1880 O HOH X 1 4.007 18.196 21.464 1.00 0.00 O +ATOM 1881 H1 HOH X 1 3.377 17.495 21.631 1.00 0.00 H +ATOM 1882 H2 HOH X 1 3.467 18.957 21.247 1.00 0.00 H +TER 1883 HOH X 1 +ATOM 1884 O HOH Y 1 9.640 24.909 4.841 1.00 0.00 O +ATOM 1885 H1 HOH Y 1 9.559 23.995 4.570 1.00 0.00 H +ATOM 1886 H2 HOH Y 1 9.226 25.406 4.135 1.00 0.00 H +TER 1887 HOH Y 1 +ATOM 1888 O HOH Z 1 7.772 26.687 6.721 1.00 0.00 O +ATOM 1889 H1 HOH Z 1 6.996 26.207 7.011 1.00 0.00 H +ATOM 1890 H2 HOH Z 1 8.423 26.008 6.547 1.00 0.00 H +TER 1891 HOH Z 1 +ATOM 1892 O HOH A 1 11.792 31.093 5.501 1.00 0.00 O +ATOM 1893 H1 HOH A 1 11.330 30.322 5.830 1.00 0.00 H +ATOM 1894 H2 HOH A 1 12.605 31.120 6.007 1.00 0.00 H +TER 1895 HOH A 1 +ATOM 1896 O HOH B 1 7.212 29.363 6.728 1.00 0.00 O +ATOM 1897 H1 HOH B 1 7.143 28.422 6.567 1.00 0.00 H +ATOM 1898 H2 HOH B 1 7.974 29.453 7.301 1.00 0.00 H +TER 1899 HOH B 1 +ATOM 1900 O HOH C 1 8.243 22.170 6.955 1.00 0.00 O +ATOM 1901 H1 HOH C 1 8.619 21.297 6.843 1.00 0.00 H +ATOM 1902 H2 HOH C 1 8.145 22.506 6.064 1.00 0.00 H +TER 1903 HOH C 1 +ATOM 1904 O HOH D 1 2.374 20.543 2.417 1.00 0.00 O +ATOM 1905 H1 HOH D 1 2.480 21.443 2.724 1.00 0.00 H +ATOM 1906 H2 HOH D 1 1.463 20.494 2.127 1.00 0.00 H +TER 1907 HOH D 1 +ATOM 1908 O HOH E 1 12.025 19.665 3.888 1.00 0.00 O +ATOM 1909 H1 HOH E 1 12.846 19.175 3.931 1.00 0.00 H +ATOM 1910 H2 HOH E 1 12.059 20.255 4.641 1.00 0.00 H +TER 1911 HOH E 1 +ATOM 1912 O HOH F 1 4.214 23.511 6.750 1.00 0.00 O +ATOM 1913 H1 HOH F 1 4.722 24.009 7.390 1.00 0.00 H +ATOM 1914 H2 HOH F 1 4.746 22.735 6.574 1.00 0.00 H +TER 1915 HOH F 1 +ATOM 1916 O HOH G 1 16.315 21.682 10.453 1.00 0.00 O +ATOM 1917 H1 HOH G 1 15.611 22.070 9.934 1.00 0.00 H +ATOM 1918 H2 HOH G 1 16.581 22.377 11.055 1.00 0.00 H +TER 1919 HOH G 1 +ATOM 1920 O HOH H 1 2.498 18.151 11.016 1.00 0.00 O +ATOM 1921 H1 HOH H 1 2.500 18.668 10.211 1.00 0.00 H +ATOM 1922 H2 HOH H 1 1.668 17.674 10.993 1.00 0.00 H +TER 1923 HOH H 1 +ATOM 1924 O HOH I 1 8.885 28.263 2.515 1.00 0.00 O +ATOM 1925 H1 HOH I 1 8.267 28.728 1.951 1.00 0.00 H +ATOM 1926 H2 HOH I 1 9.397 28.956 2.932 1.00 0.00 H +TER 1927 HOH I 1 +ATOM 1928 O HOH J 1 3.748 27.791 9.193 1.00 0.00 O +ATOM 1929 H1 HOH J 1 3.415 28.418 9.835 1.00 0.00 H +ATOM 1930 H2 HOH J 1 3.925 28.317 8.414 1.00 0.00 H +TER 1931 HOH J 1 +ATOM 1932 O HOH K 1 12.262 21.605 6.661 1.00 0.00 O +ATOM 1933 H1 HOH K 1 11.557 21.894 7.241 1.00 0.00 H +ATOM 1934 H2 HOH K 1 12.623 22.415 6.301 1.00 0.00 H +TER 1935 HOH K 1 +ATOM 1936 O HOH L 1 2.960 29.759 11.008 1.00 0.00 O +ATOM 1937 H1 HOH L 1 3.577 30.434 10.727 1.00 0.00 H +ATOM 1938 H2 HOH L 1 2.099 30.168 10.917 1.00 0.00 H +TER 1939 HOH L 1 +ATOM 1940 O HOH M 1 15.330 21.051 7.052 1.00 0.00 O +ATOM 1941 H1 HOH M 1 14.383 21.085 7.183 1.00 0.00 H +ATOM 1942 H2 HOH M 1 15.655 21.865 7.437 1.00 0.00 H +TER 1943 HOH M 1 +ATOM 1944 O HOH N 1 5.862 17.350 5.347 1.00 0.00 O +ATOM 1945 H1 HOH N 1 6.170 16.795 4.631 1.00 0.00 H +ATOM 1946 H2 HOH N 1 4.932 17.485 5.165 1.00 0.00 H +TER 1947 HOH N 1 +ATOM 1948 O HOH O 1 12.708 29.789 2.727 1.00 0.00 O +ATOM 1949 H1 HOH O 1 12.598 28.846 2.852 1.00 0.00 H +ATOM 1950 H2 HOH O 1 12.705 30.150 3.614 1.00 0.00 H +TER 1951 HOH O 1 +ATOM 1952 O HOH P 1 10.812 27.970 8.967 1.00 0.00 O +ATOM 1953 H1 HOH P 1 11.229 27.756 8.132 1.00 0.00 H +ATOM 1954 H2 HOH P 1 11.536 28.227 9.537 1.00 0.00 H +TER 1955 HOH P 1 +ATOM 1956 O HOH Q 1 8.250 25.415 2.084 1.00 0.00 O +ATOM 1957 H1 HOH Q 1 7.323 25.349 2.312 1.00 0.00 H +ATOM 1958 H2 HOH Q 1 8.403 26.353 1.969 1.00 0.00 H +TER 1959 HOH Q 1 +ATOM 1960 O HOH R 1 14.758 26.369 9.058 1.00 0.00 O +ATOM 1961 H1 HOH R 1 13.930 26.438 8.583 1.00 0.00 H +ATOM 1962 H2 HOH R 1 15.354 26.954 8.590 1.00 0.00 H +TER 1963 HOH R 1 +ATOM 1964 O HOH S 1 12.280 26.977 2.587 1.00 0.00 O +ATOM 1965 H1 HOH S 1 11.661 26.639 1.940 1.00 0.00 H +ATOM 1966 H2 HOH S 1 12.262 26.333 3.295 1.00 0.00 H +TER 1967 HOH S 1 +ATOM 1968 O HOH T 1 11.723 23.156 10.004 1.00 0.00 O +ATOM 1969 H1 HOH T 1 11.310 23.981 10.258 1.00 0.00 H +ATOM 1970 H2 HOH T 1 10.990 22.570 9.811 1.00 0.00 H +TER 1971 HOH T 1 +ATOM 1972 O HOH U 1 3.856 25.942 4.865 1.00 0.00 O +ATOM 1973 H1 HOH U 1 3.452 25.229 4.370 1.00 0.00 H +ATOM 1974 H2 HOH U 1 3.942 25.597 5.754 1.00 0.00 H +TER 1975 HOH U 1 +ATOM 1976 O HOH V 1 4.324 29.628 7.029 1.00 0.00 O +ATOM 1977 H1 HOH V 1 4.027 29.023 6.350 1.00 0.00 H +ATOM 1978 H2 HOH V 1 5.274 29.666 6.918 1.00 0.00 H +TER 1979 HOH V 1 +ATOM 1980 O HOH W 1 2.569 22.716 8.645 1.00 0.00 O +ATOM 1981 H1 HOH W 1 3.120 22.826 7.871 1.00 0.00 H +ATOM 1982 H2 HOH W 1 3.083 23.090 9.361 1.00 0.00 H +TER 1983 HOH W 1 +ATOM 1984 O HOH X 1 3.416 29.367 13.680 1.00 0.00 O +ATOM 1985 H1 HOH X 1 2.519 29.591 13.928 1.00 0.00 H +ATOM 1986 H2 HOH X 1 3.441 29.490 12.731 1.00 0.00 H +TER 1987 HOH X 1 +ATOM 1988 O HOH Y 1 15.396 30.154 12.921 1.00 0.00 O +ATOM 1989 H1 HOH Y 1 15.522 29.915 12.003 1.00 0.00 H +ATOM 1990 H2 HOH Y 1 15.438 29.323 13.393 1.00 0.00 H +TER 1991 HOH Y 1 +ATOM 1992 O HOH Z 1 3.023 18.180 5.749 1.00 0.00 O +ATOM 1993 H1 HOH Z 1 2.580 18.961 5.417 1.00 0.00 H +ATOM 1994 H2 HOH Z 1 3.581 18.503 6.456 1.00 0.00 H +TER 1995 HOH Z 1 +ATOM 1996 O HOH A 1 7.310 21.047 11.352 1.00 0.00 O +ATOM 1997 H1 HOH A 1 6.848 21.255 12.164 1.00 0.00 H +ATOM 1998 H2 HOH A 1 6.908 20.233 11.049 1.00 0.00 H +TER 1999 HOH A 1 +ATOM 2000 O HOH B 1 12.310 22.267 12.482 1.00 0.00 O +ATOM 2001 H1 HOH B 1 11.460 21.968 12.803 1.00 0.00 H +ATOM 2002 H2 HOH B 1 12.150 22.512 11.570 1.00 0.00 H +TER 2003 HOH B 1 +ATOM 2004 O HOH C 1 9.405 23.768 14.582 1.00 0.00 O +ATOM 2005 H1 HOH C 1 9.731 22.934 14.242 1.00 0.00 H +ATOM 2006 H2 HOH C 1 10.193 24.291 14.729 1.00 0.00 H +TER 2007 HOH C 1 +ATOM 2008 O HOH D 1 5.060 18.724 7.607 1.00 0.00 O +ATOM 2009 H1 HOH D 1 5.358 19.631 7.527 1.00 0.00 H +ATOM 2010 H2 HOH D 1 5.609 18.236 6.993 1.00 0.00 H +TER 2011 HOH D 1 +ATOM 2012 O HOH E 1 2.814 23.303 3.477 1.00 0.00 O +ATOM 2013 H1 HOH E 1 2.588 23.087 4.381 1.00 0.00 H +ATOM 2014 H2 HOH E 1 2.033 23.736 3.131 1.00 0.00 H +TER 2015 HOH E 1 +ATOM 2016 O HOH F 1 10.044 23.309 2.076 1.00 0.00 O +ATOM 2017 H1 HOH F 1 9.445 24.033 1.892 1.00 0.00 H +ATOM 2018 H2 HOH F 1 10.592 23.247 1.293 1.00 0.00 H +TER 2019 HOH F 1 +ATOM 2020 O HOH G 1 5.254 24.202 14.143 1.00 0.00 O +ATOM 2021 H1 HOH G 1 5.158 23.261 13.993 1.00 0.00 H +ATOM 2022 H2 HOH G 1 6.097 24.423 13.747 1.00 0.00 H +TER 2023 HOH G 1 +ATOM 2024 O HOH H 1 8.650 21.946 4.106 1.00 0.00 O +ATOM 2025 H1 HOH H 1 9.043 22.263 3.293 1.00 0.00 H +ATOM 2026 H2 HOH H 1 9.012 21.067 4.220 1.00 0.00 H +TER 2027 HOH H 1 +ATOM 2028 O HOH I 1 6.960 20.697 15.366 1.00 0.00 O +ATOM 2029 H1 HOH I 1 6.270 20.504 16.000 1.00 0.00 H +ATOM 2030 H2 HOH I 1 7.703 20.980 15.898 1.00 0.00 H +TER 2031 HOH I 1 +ATOM 2032 O HOH J 1 9.236 24.536 8.201 1.00 0.00 O +ATOM 2033 H1 HOH J 1 8.504 25.045 8.550 1.00 0.00 H +ATOM 2034 H2 HOH J 1 8.838 23.719 7.900 1.00 0.00 H +TER 2035 HOH J 1 +ATOM 2036 O HOH K 1 5.674 21.212 6.606 1.00 0.00 O +ATOM 2037 H1 HOH K 1 5.677 20.771 5.757 1.00 0.00 H +ATOM 2038 H2 HOH K 1 6.569 21.534 6.714 1.00 0.00 H +TER 2039 HOH K 1 +ATOM 2040 O HOH L 1 9.699 19.990 7.613 1.00 0.00 O +ATOM 2041 H1 HOH L 1 9.716 20.441 8.458 1.00 0.00 H +ATOM 2042 H2 HOH L 1 9.450 19.090 7.827 1.00 0.00 H +TER 2043 HOH L 1 +ATOM 2044 O HOH M 1 5.975 25.272 8.353 1.00 0.00 O +ATOM 2045 H1 HOH M 1 6.342 24.798 9.099 1.00 0.00 H +ATOM 2046 H2 HOH M 1 5.785 26.146 8.694 1.00 0.00 H +TER 2047 HOH M 1 +ATOM 2048 O HOH N 1 3.764 24.313 10.671 1.00 0.00 O +ATOM 2049 H1 HOH N 1 3.460 25.192 10.896 1.00 0.00 H +ATOM 2050 H2 HOH N 1 4.719 24.373 10.707 1.00 0.00 H +TER 2051 HOH N 1 +ATOM 2052 O HOH O 1 13.051 27.515 7.061 1.00 0.00 O +ATOM 2053 H1 HOH O 1 13.771 28.011 6.670 1.00 0.00 H +ATOM 2054 H2 HOH O 1 12.850 26.837 6.416 1.00 0.00 H +TER 2055 HOH O 1 +ATOM 2056 O HOH P 1 8.433 27.586 12.948 1.00 0.00 O +ATOM 2057 H1 HOH P 1 8.367 26.666 12.693 1.00 0.00 H +ATOM 2058 H2 HOH P 1 7.804 27.684 13.662 1.00 0.00 H +TER 2059 HOH P 1 +ATOM 2060 O HOH Q 1 2.336 28.187 4.906 1.00 0.00 O +ATOM 2061 H1 HOH Q 1 2.854 27.384 4.852 1.00 0.00 H +ATOM 2062 H2 HOH Q 1 1.885 28.125 5.748 1.00 0.00 H +TER 2063 HOH Q 1 +ATOM 2064 O HOH R 1 3.022 25.612 14.702 1.00 0.00 O +ATOM 2065 H1 HOH R 1 2.722 25.757 13.805 1.00 0.00 H +ATOM 2066 H2 HOH R 1 3.793 25.052 14.610 1.00 0.00 H +TER 2067 HOH R 1 +ATOM 2068 O HOH S 1 8.365 30.408 12.698 1.00 0.00 O +ATOM 2069 H1 HOH S 1 8.379 29.477 12.480 1.00 0.00 H +ATOM 2070 H2 HOH S 1 7.657 30.494 13.337 1.00 0.00 H +TER 2071 HOH S 1 +ATOM 2072 O HOH T 1 14.576 27.049 12.045 1.00 0.00 O +ATOM 2073 H1 HOH T 1 13.851 27.642 11.848 1.00 0.00 H +ATOM 2074 H2 HOH T 1 15.104 27.041 11.246 1.00 0.00 H +TER 2075 HOH T 1 +ATOM 2076 O HOH U 1 10.106 28.775 5.543 1.00 0.00 O +ATOM 2077 H1 HOH U 1 10.458 28.178 4.883 1.00 0.00 H +ATOM 2078 H2 HOH U 1 9.222 28.450 5.714 1.00 0.00 H +TER 2079 HOH U 1 +ATOM 2080 O HOH V 1 6.192 29.535 2.950 1.00 0.00 O +ATOM 2081 H1 HOH V 1 6.880 30.082 3.331 1.00 0.00 H +ATOM 2082 H2 HOH V 1 5.406 30.079 2.985 1.00 0.00 H +TER 2083 HOH V 1 +ATOM 2084 O HOH W 1 5.495 26.540 2.563 1.00 0.00 O +ATOM 2085 H1 HOH W 1 5.951 27.350 2.789 1.00 0.00 H +ATOM 2086 H2 HOH W 1 5.144 26.222 3.395 1.00 0.00 H +TER 2087 HOH W 1 +ATOM 2088 O HOH X 1 9.072 30.053 8.510 1.00 0.00 O +ATOM 2089 H1 HOH X 1 9.714 29.353 8.623 1.00 0.00 H +ATOM 2090 H2 HOH X 1 9.597 30.833 8.329 1.00 0.00 H +TER 2091 HOH X 1 +ATOM 2092 O HOH Y 1 9.890 21.135 10.246 1.00 0.00 O +ATOM 2093 H1 HOH Y 1 10.258 20.314 10.574 1.00 0.00 H +ATOM 2094 H2 HOH Y 1 9.029 21.195 10.661 1.00 0.00 H +TER 2095 HOH Y 1 +ATOM 2096 O HOH Z 1 5.224 22.369 2.470 1.00 0.00 O +ATOM 2097 H1 HOH Z 1 4.516 22.838 2.912 1.00 0.00 H +ATOM 2098 H2 HOH Z 1 5.509 21.711 3.105 1.00 0.00 H +TER 2099 HOH Z 1 +ATOM 2100 O HOH A 1 6.850 23.789 10.470 1.00 0.00 O +ATOM 2101 H1 HOH A 1 7.348 24.263 11.135 1.00 0.00 H +ATOM 2102 H2 HOH A 1 6.992 22.865 10.677 1.00 0.00 H +TER 2103 HOH A 1 +ATOM 2104 O HOH B 1 9.256 19.094 3.910 1.00 0.00 O +ATOM 2105 H1 HOH B 1 9.132 19.113 2.961 1.00 0.00 H +ATOM 2106 H2 HOH B 1 10.204 19.142 4.030 1.00 0.00 H +TER 2107 HOH B 1 +ATOM 2108 O HOH C 1 14.056 20.005 11.312 1.00 0.00 O +ATOM 2109 H1 HOH C 1 13.554 20.746 11.652 1.00 0.00 H +ATOM 2110 H2 HOH C 1 14.872 20.394 10.996 1.00 0.00 H +TER 2111 HOH C 1 +ATOM 2112 O HOH D 1 12.349 25.249 4.759 1.00 0.00 O +ATOM 2113 H1 HOH D 1 11.408 25.264 4.933 1.00 0.00 H +ATOM 2114 H2 HOH D 1 12.663 24.462 5.205 1.00 0.00 H +TER 2115 HOH D 1 +ATOM 2116 O HOH E 1 9.665 29.805 15.242 1.00 0.00 O +ATOM 2117 H1 HOH E 1 9.059 29.828 14.501 1.00 0.00 H +ATOM 2118 H2 HOH E 1 9.361 29.074 15.779 1.00 0.00 H +TER 2119 HOH E 1 +ATOM 2120 O HOH F 1 5.602 27.592 13.771 1.00 0.00 O +ATOM 2121 H1 HOH F 1 4.837 28.160 13.687 1.00 0.00 H +ATOM 2122 H2 HOH F 1 5.784 27.299 12.878 1.00 0.00 H +TER 2123 HOH F 1 +ATOM 2124 O HOH G 1 12.745 29.322 14.329 1.00 0.00 O +ATOM 2125 H1 HOH G 1 13.486 29.660 13.826 1.00 0.00 H +ATOM 2126 H2 HOH G 1 11.982 29.492 13.776 1.00 0.00 H +TER 2127 HOH G 1 +ATOM 2128 O HOH H 1 2.521 22.907 13.100 1.00 0.00 O +ATOM 2129 H1 HOH H 1 1.991 22.416 12.473 1.00 0.00 H +ATOM 2130 H2 HOH H 1 3.190 23.335 12.566 1.00 0.00 H +TER 2131 HOH H 1 +ATOM 2132 O HOH I 1 11.419 27.374 12.864 1.00 0.00 O +ATOM 2133 H1 HOH I 1 11.833 27.528 13.714 1.00 0.00 H +ATOM 2134 H2 HOH I 1 10.484 27.499 13.027 1.00 0.00 H +TER 2135 HOH I 1 +ATOM 2136 O HOH J 1 11.891 24.713 14.868 1.00 0.00 O +ATOM 2137 H1 HOH J 1 12.474 23.959 14.780 1.00 0.00 H +ATOM 2138 H2 HOH J 1 12.068 25.244 14.092 1.00 0.00 H +TER 2139 HOH J 1 +ATOM 2140 O HOH K 1 3.009 19.873 13.180 1.00 0.00 O +ATOM 2141 H1 HOH K 1 2.914 19.255 12.455 1.00 0.00 H +ATOM 2142 H2 HOH K 1 2.428 20.600 12.953 1.00 0.00 H +TER 2143 HOH K 1 +ATOM 2144 O HOH L 1 5.775 18.430 10.213 1.00 0.00 O +ATOM 2145 H1 HOH L 1 5.327 18.453 9.367 1.00 0.00 H +ATOM 2146 H2 HOH L 1 5.141 18.032 10.810 1.00 0.00 H +TER 2147 HOH L 1 +ATOM 2148 O HOH M 1 6.181 27.326 10.834 1.00 0.00 O +ATOM 2149 H1 HOH M 1 6.600 28.169 10.662 1.00 0.00 H +ATOM 2150 H2 HOH M 1 5.262 27.463 10.605 1.00 0.00 H +TER 2151 HOH M 1 +ATOM 2152 O HOH N 1 8.517 25.057 12.218 1.00 0.00 O +ATOM 2153 H1 HOH N 1 8.637 24.462 12.957 1.00 0.00 H +ATOM 2154 H2 HOH N 1 9.377 25.094 11.798 1.00 0.00 H +TER 2155 HOH N 1 +ATOM 2156 O HOH O 1 10.856 25.611 10.794 1.00 0.00 O +ATOM 2157 H1 HOH O 1 10.329 26.135 10.191 1.00 0.00 H +ATOM 2158 H2 HOH O 1 11.199 26.244 11.425 1.00 0.00 H +TER 2159 HOH O 1 +ATOM 2160 O HOH P 1 5.284 21.600 13.475 1.00 0.00 O +ATOM 2161 H1 HOH P 1 5.874 21.291 14.163 1.00 0.00 H +ATOM 2162 H2 HOH P 1 4.466 21.128 13.631 1.00 0.00 H +TER 2163 HOH P 1 +ATOM 2164 O HOH Q 1 10.103 21.216 13.709 1.00 0.00 O +ATOM 2165 H1 HOH Q 1 9.415 20.554 13.644 1.00 0.00 H +ATOM 2166 H2 HOH Q 1 10.824 20.770 14.154 1.00 0.00 H +TER 2167 HOH Q 1 +ATOM 2168 O HOH R 1 2.887 30.525 3.172 1.00 0.00 O +ATOM 2169 H1 HOH R 1 2.586 30.401 4.072 1.00 0.00 H +ATOM 2170 H2 HOH R 1 2.780 29.665 2.764 1.00 0.00 H +TER 2171 HOH R 1 +ATOM 2172 O HOH S 1 16.118 27.904 5.222 1.00 0.00 O +ATOM 2173 H1 HOH S 1 16.488 27.121 4.816 1.00 0.00 H +ATOM 2174 H2 HOH S 1 16.758 28.593 5.044 1.00 0.00 H +TER 2175 HOH S 1 +ATOM 2176 O HOH T 1 13.101 29.288 10.635 1.00 0.00 O +ATOM 2177 H1 HOH T 1 12.287 29.717 10.898 1.00 0.00 H +ATOM 2178 H2 HOH T 1 13.508 29.900 10.022 1.00 0.00 H +TER 2179 HOH T 1 +ATOM 2180 O HOH U 1 15.060 25.279 2.528 1.00 0.00 O +ATOM 2181 H1 HOH U 1 14.684 24.512 2.096 1.00 0.00 H +ATOM 2182 H2 HOH U 1 14.330 25.662 3.016 1.00 0.00 H +TER 2183 HOH U 1 +ATOM 2184 O HOH V 1 14.450 24.426 12.162 1.00 0.00 O +ATOM 2185 H1 HOH V 1 14.219 24.198 11.262 1.00 0.00 H +ATOM 2186 H2 HOH V 1 14.710 25.346 12.117 1.00 0.00 H +TER 2187 HOH V 1 +ATOM 2188 O HOH W 1 14.335 23.505 5.829 1.00 0.00 O +ATOM 2189 H1 HOH W 1 14.859 23.011 5.198 1.00 0.00 H +ATOM 2190 H2 HOH W 1 14.921 23.640 6.574 1.00 0.00 H +TER 2191 HOH W 1 +ATOM 2192 O HOH X 1 14.514 23.589 9.351 1.00 0.00 O +ATOM 2193 H1 HOH X 1 13.564 23.555 9.466 1.00 0.00 H +ATOM 2194 H2 HOH X 1 14.695 24.499 9.116 1.00 0.00 H +TER 2195 HOH X 1 +ATOM 2196 O HOH Y 1 13.825 22.762 1.768 1.00 0.00 O +ATOM 2197 H1 HOH Y 1 14.321 22.530 2.553 1.00 0.00 H +ATOM 2198 H2 HOH Y 1 13.627 21.924 1.352 1.00 0.00 H +TER 2199 HOH Y 1 +ATOM 2200 O HOH Z 1 15.254 21.399 4.302 1.00 0.00 O +ATOM 2201 H1 HOH Z 1 15.144 21.244 5.240 1.00 0.00 H +ATOM 2202 H2 HOH Z 1 16.015 20.871 4.060 1.00 0.00 H +TER 2203 HOH Z 1 +ATOM 2204 O HOH A 1 13.600 17.338 10.760 1.00 0.00 O +ATOM 2205 H1 HOH A 1 14.238 17.951 11.126 1.00 0.00 H +ATOM 2206 H2 HOH A 1 13.748 17.374 9.815 1.00 0.00 H +TER 2207 HOH A 1 +ATOM 2208 O HOH B 1 6.971 18.491 13.668 1.00 0.00 O +ATOM 2209 H1 HOH B 1 6.910 19.083 14.417 1.00 0.00 H +ATOM 2210 H2 HOH B 1 7.911 18.383 13.523 1.00 0.00 H +TER 2211 HOH B 1 +ATOM 2212 O HOH C 1 9.608 18.148 13.307 1.00 0.00 O +ATOM 2213 H1 HOH C 1 10.222 18.465 12.645 1.00 0.00 H +ATOM 2214 H2 HOH C 1 10.153 17.662 13.927 1.00 0.00 H +TER 2215 HOH C 1 +ATOM 2216 O HOH D 1 10.349 16.711 9.634 1.00 0.00 O +ATOM 2217 H1 HOH D 1 9.475 17.044 9.431 1.00 0.00 H +ATOM 2218 H2 HOH D 1 10.240 16.238 10.459 1.00 0.00 H +TER 2219 HOH D 1 +ATOM 2220 O HOH E 1 11.256 18.918 11.018 1.00 0.00 O +ATOM 2221 H1 HOH E 1 10.928 18.103 10.638 1.00 0.00 H +ATOM 2222 H2 HOH E 1 12.204 18.875 10.895 1.00 0.00 H +TER 2223 HOH E 1 +ATOM 2224 O HOH F 1 8.097 17.628 8.573 1.00 0.00 O +ATOM 2225 H1 HOH F 1 7.314 18.102 8.853 1.00 0.00 H +ATOM 2226 H2 HOH F 1 7.803 16.723 8.465 1.00 0.00 H +TER 2227 HOH F 1 +ATOM 2228 O HOH G 1 12.649 18.330 6.618 1.00 0.00 O +ATOM 2229 H1 HOH G 1 13.089 18.275 5.770 1.00 0.00 H +ATOM 2230 H2 HOH G 1 12.379 19.246 6.689 1.00 0.00 H +TER 2231 HOH G 1 +ATOM 2232 O HOH H 1 14.512 17.962 4.629 1.00 0.00 O +ATOM 2233 H1 HOH H 1 14.451 17.018 4.482 1.00 0.00 H +ATOM 2234 H2 HOH H 1 15.292 18.070 5.174 1.00 0.00 H +TER 2235 HOH H 1 +ATOM 2236 O HOH I 1 5.982 20.046 4.085 1.00 0.00 O +ATOM 2237 H1 HOH I 1 5.169 19.672 3.745 1.00 0.00 H +ATOM 2238 H2 HOH I 1 6.486 19.291 4.387 1.00 0.00 H +TER 2239 HOH I 1 +ATOM 2240 O HOH J 1 10.484 16.711 5.323 1.00 0.00 O +ATOM 2241 H1 HOH J 1 11.087 17.283 5.798 1.00 0.00 H +ATOM 2242 H2 HOH J 1 9.744 17.275 5.101 1.00 0.00 H +TER 2243 HOH J 1 +ATOM 2244 O HOH K 1 4.007 18.196 2.689 1.00 0.00 O +ATOM 2245 H1 HOH K 1 3.377 17.495 2.856 1.00 0.00 H +ATOM 2246 H2 HOH K 1 3.467 18.957 2.473 1.00 0.00 H +TER 2247 HOH K 1 +ATOM 2248 O HOH L 1 4.132 17.475 15.125 1.00 0.00 O +ATOM 2249 H1 HOH L 1 3.851 17.978 14.361 1.00 0.00 H +ATOM 2250 H2 HOH L 1 4.514 16.677 14.759 1.00 0.00 H +TER 2251 HOH L 1 +ATOM 2252 O HOH M 1 10.734 16.890 15.703 1.00 0.00 O +ATOM 2253 H1 HOH M 1 10.621 17.210 16.598 1.00 0.00 H +ATOM 2254 H2 HOH M 1 11.551 17.291 15.406 1.00 0.00 H +TER 2255 HOH M 1 +ATOM 2256 O HOH N 1 9.640 6.135 23.615 1.00 0.00 O +ATOM 2257 H1 HOH N 1 9.559 5.221 23.344 1.00 0.00 H +ATOM 2258 H2 HOH N 1 9.226 6.632 22.909 1.00 0.00 H +TER 2259 HOH N 1 +ATOM 2260 O HOH O 1 7.772 7.913 25.496 1.00 0.00 O +ATOM 2261 H1 HOH O 1 6.996 7.433 25.786 1.00 0.00 H +ATOM 2262 H2 HOH O 1 8.423 7.234 25.321 1.00 0.00 H +TER 2263 HOH O 1 +ATOM 2264 O HOH P 1 11.792 12.319 24.276 1.00 0.00 O +ATOM 2265 H1 HOH P 1 11.330 11.548 24.604 1.00 0.00 H +ATOM 2266 H2 HOH P 1 12.605 12.346 24.781 1.00 0.00 H +TER 2267 HOH P 1 +ATOM 2268 O HOH Q 1 1.768 12.259 26.569 1.00 0.00 O +ATOM 2269 H1 HOH Q 1 2.071 11.369 26.390 1.00 0.00 H +ATOM 2270 H2 HOH Q 1 2.513 12.816 26.341 1.00 0.00 H +TER 2271 HOH Q 1 +ATOM 2272 O HOH R 1 8.019 14.605 23.896 1.00 0.00 O +ATOM 2273 H1 HOH R 1 7.400 15.061 23.326 1.00 0.00 H +ATOM 2274 H2 HOH R 1 8.874 14.760 23.495 1.00 0.00 H +TER 2275 HOH R 1 +ATOM 2276 O HOH S 1 7.212 10.589 25.503 1.00 0.00 O +ATOM 2277 H1 HOH S 1 7.143 9.648 25.342 1.00 0.00 H +ATOM 2278 H2 HOH S 1 7.974 10.679 26.075 1.00 0.00 H +TER 2279 HOH S 1 +ATOM 2280 O HOH T 1 8.243 3.396 25.730 1.00 0.00 O +ATOM 2281 H1 HOH T 1 8.619 2.523 25.617 1.00 0.00 H +ATOM 2282 H2 HOH T 1 8.145 3.732 24.839 1.00 0.00 H +TER 2283 HOH T 1 +ATOM 2284 O HOH U 1 2.374 1.768 21.191 1.00 0.00 O +ATOM 2285 H1 HOH U 1 2.480 2.669 21.498 1.00 0.00 H +ATOM 2286 H2 HOH U 1 1.463 1.720 20.901 1.00 0.00 H +TER 2287 HOH U 1 +ATOM 2288 O HOH V 1 4.214 4.737 25.524 1.00 0.00 O +ATOM 2289 H1 HOH V 1 4.722 5.235 26.165 1.00 0.00 H +ATOM 2290 H2 HOH V 1 4.746 3.960 25.348 1.00 0.00 H +TER 2291 HOH V 1 +ATOM 2292 O HOH W 1 16.315 2.907 29.227 1.00 0.00 O +ATOM 2293 H1 HOH W 1 15.611 3.296 28.708 1.00 0.00 H +ATOM 2294 H2 HOH W 1 16.581 3.602 29.829 1.00 0.00 H +TER 2295 HOH W 1 +ATOM 2296 O HOH X 1 8.885 9.489 21.289 1.00 0.00 O +ATOM 2297 H1 HOH X 1 8.267 9.954 20.726 1.00 0.00 H +ATOM 2298 H2 HOH X 1 9.397 10.181 21.706 1.00 0.00 H +TER 2299 HOH X 1 +ATOM 2300 O HOH Y 1 3.748 9.016 27.968 1.00 0.00 O +ATOM 2301 H1 HOH Y 1 3.415 9.643 28.610 1.00 0.00 H +ATOM 2302 H2 HOH Y 1 3.925 9.542 27.188 1.00 0.00 H +TER 2303 HOH Y 1 +ATOM 2304 O HOH Z 1 12.262 2.831 25.435 1.00 0.00 O +ATOM 2305 H1 HOH Z 1 11.557 3.119 26.016 1.00 0.00 H +ATOM 2306 H2 HOH Z 1 12.623 3.641 25.075 1.00 0.00 H +TER 2307 HOH Z 1 +ATOM 2308 O HOH A 1 2.960 10.984 29.783 1.00 0.00 O +ATOM 2309 H1 HOH A 1 3.577 11.659 29.501 1.00 0.00 H +ATOM 2310 H2 HOH A 1 2.099 11.393 29.691 1.00 0.00 H +TER 2311 HOH A 1 +ATOM 2312 O HOH B 1 13.878 12.448 27.698 1.00 0.00 O +ATOM 2313 H1 HOH B 1 13.194 13.118 27.690 1.00 0.00 H +ATOM 2314 H2 HOH B 1 14.417 12.646 26.933 1.00 0.00 H +TER 2315 HOH B 1 +ATOM 2316 O HOH C 1 15.330 2.276 25.826 1.00 0.00 O +ATOM 2317 H1 HOH C 1 14.383 2.310 25.958 1.00 0.00 H +ATOM 2318 H2 HOH C 1 15.655 3.090 26.211 1.00 0.00 H +TER 2319 HOH C 1 +ATOM 2320 O HOH D 1 11.414 14.293 26.413 1.00 0.00 O +ATOM 2321 H1 HOH D 1 11.426 13.889 25.545 1.00 0.00 H +ATOM 2322 H2 HOH D 1 10.861 15.067 26.309 1.00 0.00 H +TER 2323 HOH D 1 +ATOM 2324 O HOH E 1 12.708 11.014 21.502 1.00 0.00 O +ATOM 2325 H1 HOH E 1 12.598 10.072 21.627 1.00 0.00 H +ATOM 2326 H2 HOH E 1 12.705 11.376 22.388 1.00 0.00 H +TER 2327 HOH E 1 +ATOM 2328 O HOH F 1 10.812 9.196 27.741 1.00 0.00 O +ATOM 2329 H1 HOH F 1 11.229 8.982 26.906 1.00 0.00 H +ATOM 2330 H2 HOH F 1 11.536 9.453 28.312 1.00 0.00 H +TER 2331 HOH F 1 +ATOM 2332 O HOH G 1 8.250 6.641 20.858 1.00 0.00 O +ATOM 2333 H1 HOH G 1 7.323 6.575 21.087 1.00 0.00 H +ATOM 2334 H2 HOH G 1 8.403 7.579 20.743 1.00 0.00 H +TER 2335 HOH G 1 +ATOM 2336 O HOH H 1 8.237 2.913 17.855 1.00 0.00 O +ATOM 2337 H1 HOH H 1 7.298 3.074 17.940 1.00 0.00 H +ATOM 2338 H2 HOH H 1 8.556 3.631 17.308 1.00 0.00 H +TER 2339 HOH H 1 +ATOM 2340 O HOH I 1 14.758 7.594 27.832 1.00 0.00 O +ATOM 2341 H1 HOH I 1 13.930 7.664 27.357 1.00 0.00 H +ATOM 2342 H2 HOH I 1 15.354 8.180 27.364 1.00 0.00 H +TER 2343 HOH I 1 +ATOM 2344 O HOH J 1 12.280 8.203 21.361 1.00 0.00 O +ATOM 2345 H1 HOH J 1 11.661 7.865 20.714 1.00 0.00 H +ATOM 2346 H2 HOH J 1 12.262 7.559 22.069 1.00 0.00 H +TER 2347 HOH J 1 +ATOM 2348 O HOH K 1 11.723 4.381 28.778 1.00 0.00 O +ATOM 2349 H1 HOH K 1 11.310 5.207 29.032 1.00 0.00 H +ATOM 2350 H2 HOH K 1 10.990 3.796 28.586 1.00 0.00 H +TER 2351 HOH K 1 +ATOM 2352 O HOH L 1 3.856 7.167 23.640 1.00 0.00 O +ATOM 2353 H1 HOH L 1 3.452 6.455 23.144 1.00 0.00 H +ATOM 2354 H2 HOH L 1 3.942 6.823 24.529 1.00 0.00 H +TER 2355 HOH L 1 +ATOM 2356 O HOH M 1 4.324 10.854 25.804 1.00 0.00 O +ATOM 2357 H1 HOH M 1 4.027 10.249 25.125 1.00 0.00 H +ATOM 2358 H2 HOH M 1 5.274 10.892 25.693 1.00 0.00 H +TER 2359 HOH M 1 +ATOM 2360 O HOH N 1 2.569 3.942 27.420 1.00 0.00 O +ATOM 2361 H1 HOH N 1 3.120 4.051 26.645 1.00 0.00 H +ATOM 2362 H2 HOH N 1 3.083 4.315 28.135 1.00 0.00 H +TER 2363 HOH N 1 +ATOM 2364 O HOH O 1 12.413 14.427 29.466 1.00 0.00 O +ATOM 2365 H1 HOH O 1 11.936 15.235 29.273 1.00 0.00 H +ATOM 2366 H2 HOH O 1 11.729 13.775 29.619 1.00 0.00 H +TER 2367 HOH O 1 +ATOM 2368 O HOH P 1 10.456 7.442 18.369 1.00 0.00 O +ATOM 2369 H1 HOH P 1 10.896 6.604 18.222 1.00 0.00 H +ATOM 2370 H2 HOH P 1 11.169 8.075 18.455 1.00 0.00 H +TER 2371 HOH P 1 +ATOM 2372 O HOH Q 1 8.566 12.381 22.337 1.00 0.00 O +ATOM 2373 H1 HOH Q 1 9.006 13.124 21.922 1.00 0.00 H +ATOM 2374 H2 HOH Q 1 8.505 12.624 23.261 1.00 0.00 H +TER 2375 HOH Q 1 +ATOM 2376 O HOH R 1 11.233 15.368 19.693 1.00 0.00 O +ATOM 2377 H1 HOH R 1 11.073 15.078 20.591 1.00 0.00 H +ATOM 2378 H2 HOH R 1 11.068 14.592 19.158 1.00 0.00 H +TER 2379 HOH R 1 +ATOM 2380 O HOH S 1 3.712 15.148 21.470 1.00 0.00 O +ATOM 2381 H1 HOH S 1 3.536 14.232 21.257 1.00 0.00 H +ATOM 2382 H2 HOH S 1 2.857 15.507 21.710 1.00 0.00 H +TER 2383 HOH S 1 +ATOM 2384 O HOH T 1 10.936 12.877 18.253 1.00 0.00 O +ATOM 2385 H1 HOH T 1 10.242 12.875 17.593 1.00 0.00 H +ATOM 2386 H2 HOH T 1 11.678 12.453 17.822 1.00 0.00 H +TER 2387 HOH T 1 +ATOM 2388 O HOH U 1 10.501 14.503 22.328 1.00 0.00 O +ATOM 2389 H1 HOH U 1 10.956 13.722 22.642 1.00 0.00 H +ATOM 2390 H2 HOH U 1 10.840 15.214 22.872 1.00 0.00 H +TER 2391 HOH U 1 +ATOM 2392 O HOH V 1 2.814 4.529 22.251 1.00 0.00 O +ATOM 2393 H1 HOH V 1 2.588 4.312 23.156 1.00 0.00 H +ATOM 2394 H2 HOH V 1 2.033 4.962 21.906 1.00 0.00 H +TER 2395 HOH V 1 +ATOM 2396 O HOH W 1 10.044 4.535 20.850 1.00 0.00 O +ATOM 2397 H1 HOH W 1 9.445 5.259 20.666 1.00 0.00 H +ATOM 2398 H2 HOH W 1 10.592 4.473 20.068 1.00 0.00 H +TER 2399 HOH W 1 +ATOM 2400 O HOH X 1 8.650 3.171 22.880 1.00 0.00 O +ATOM 2401 H1 HOH X 1 9.043 3.489 22.067 1.00 0.00 H +ATOM 2402 H2 HOH X 1 9.012 2.293 22.995 1.00 0.00 H +TER 2403 HOH X 1 +ATOM 2404 O HOH Y 1 9.236 5.762 26.975 1.00 0.00 O +ATOM 2405 H1 HOH Y 1 8.504 6.271 27.324 1.00 0.00 H +ATOM 2406 H2 HOH Y 1 8.838 4.945 26.674 1.00 0.00 H +TER 2407 HOH Y 1 +ATOM 2408 O HOH Z 1 5.674 2.437 25.381 1.00 0.00 O +ATOM 2409 H1 HOH Z 1 5.677 1.996 24.531 1.00 0.00 H +ATOM 2410 H2 HOH Z 1 6.569 2.759 25.488 1.00 0.00 H +TER 2411 HOH Z 1 +ATOM 2412 O HOH A 1 5.736 3.439 18.371 1.00 0.00 O +ATOM 2413 H1 HOH A 1 5.857 3.397 19.320 1.00 0.00 H +ATOM 2414 H2 HOH A 1 5.351 4.301 18.216 1.00 0.00 H +TER 2415 HOH A 1 +ATOM 2416 O HOH B 1 4.748 5.749 17.770 1.00 0.00 O +ATOM 2417 H1 HOH B 1 4.180 5.301 17.143 1.00 0.00 H +ATOM 2418 H2 HOH B 1 5.457 6.108 17.236 1.00 0.00 H +TER 2419 HOH B 1 +ATOM 2420 O HOH C 1 5.975 6.498 27.127 1.00 0.00 O +ATOM 2421 H1 HOH C 1 6.342 6.023 27.873 1.00 0.00 H +ATOM 2422 H2 HOH C 1 5.785 7.372 27.468 1.00 0.00 H +TER 2423 HOH C 1 +ATOM 2424 O HOH D 1 3.764 5.538 29.446 1.00 0.00 O +ATOM 2425 H1 HOH D 1 3.460 6.418 29.671 1.00 0.00 H +ATOM 2426 H2 HOH D 1 4.719 5.598 29.481 1.00 0.00 H +TER 2427 HOH D 1 +ATOM 2428 O HOH E 1 2.293 9.745 20.042 1.00 0.00 O +ATOM 2429 H1 HOH E 1 1.519 9.204 19.882 1.00 0.00 H +ATOM 2430 H2 HOH E 1 3.022 9.225 19.704 1.00 0.00 H +TER 2431 HOH E 1 +ATOM 2432 O HOH F 1 13.051 8.741 25.835 1.00 0.00 O +ATOM 2433 H1 HOH F 1 13.771 9.237 25.445 1.00 0.00 H +ATOM 2434 H2 HOH F 1 12.850 8.063 25.190 1.00 0.00 H +TER 2435 HOH F 1 +ATOM 2436 O HOH G 1 11.227 4.507 18.274 1.00 0.00 O +ATOM 2437 H1 HOH G 1 12.115 4.819 18.099 1.00 0.00 H +ATOM 2438 H2 HOH G 1 11.198 3.634 17.882 1.00 0.00 H +TER 2439 HOH G 1 +ATOM 2440 O HOH H 1 2.336 9.413 23.680 1.00 0.00 O +ATOM 2441 H1 HOH H 1 2.854 8.609 23.626 1.00 0.00 H +ATOM 2442 H2 HOH H 1 1.885 9.351 24.522 1.00 0.00 H +TER 2443 HOH H 1 +ATOM 2444 O HOH I 1 7.223 10.679 18.953 1.00 0.00 O +ATOM 2445 H1 HOH I 1 7.565 11.423 18.457 1.00 0.00 H +ATOM 2446 H2 HOH I 1 6.395 10.992 19.315 1.00 0.00 H +TER 2447 HOH I 1 +ATOM 2448 O HOH J 1 13.499 5.818 17.742 1.00 0.00 O +ATOM 2449 H1 HOH J 1 13.415 6.249 16.892 1.00 0.00 H +ATOM 2450 H2 HOH J 1 14.218 6.278 18.175 1.00 0.00 H +TER 2451 HOH J 1 +ATOM 2452 O HOH K 1 14.527 12.672 20.470 1.00 0.00 O +ATOM 2453 H1 HOH K 1 13.885 12.018 20.745 1.00 0.00 H +ATOM 2454 H2 HOH K 1 14.140 13.078 19.694 1.00 0.00 H +TER 2455 HOH K 1 +ATOM 2456 O HOH L 1 10.106 10.001 24.318 1.00 0.00 O +ATOM 2457 H1 HOH L 1 10.458 9.404 23.658 1.00 0.00 H +ATOM 2458 H2 HOH L 1 9.222 9.675 24.488 1.00 0.00 H +TER 2459 HOH L 1 +ATOM 2460 O HOH M 1 6.192 10.761 21.725 1.00 0.00 O +ATOM 2461 H1 HOH M 1 6.880 11.308 22.105 1.00 0.00 H +ATOM 2462 H2 HOH M 1 5.406 11.305 21.760 1.00 0.00 H +TER 2463 HOH M 1 +ATOM 2464 O HOH N 1 5.495 7.765 21.337 1.00 0.00 O +ATOM 2465 H1 HOH N 1 5.951 8.576 21.563 1.00 0.00 H +ATOM 2466 H2 HOH N 1 5.144 7.447 22.169 1.00 0.00 H +TER 2467 HOH N 1 +ATOM 2468 O HOH O 1 7.798 13.276 28.566 1.00 0.00 O +ATOM 2469 H1 HOH O 1 8.443 13.482 29.244 1.00 0.00 H +ATOM 2470 H2 HOH O 1 8.161 12.515 28.113 1.00 0.00 H +TER 2471 HOH O 1 +ATOM 2472 O HOH P 1 9.072 11.279 27.284 1.00 0.00 O +ATOM 2473 H1 HOH P 1 9.714 10.578 27.397 1.00 0.00 H +ATOM 2474 H2 HOH P 1 9.597 12.059 27.104 1.00 0.00 H +TER 2475 HOH P 1 +ATOM 2476 O HOH Q 1 12.499 9.481 18.669 1.00 0.00 O +ATOM 2477 H1 HOH Q 1 12.211 9.942 19.457 1.00 0.00 H +ATOM 2478 H2 HOH Q 1 13.294 9.021 18.938 1.00 0.00 H +TER 2479 HOH Q 1 +ATOM 2480 O HOH R 1 4.716 12.974 18.600 1.00 0.00 O +ATOM 2481 H1 HOH R 1 4.707 13.707 17.984 1.00 0.00 H +ATOM 2482 H2 HOH R 1 3.795 12.727 18.692 1.00 0.00 H +TER 2483 HOH R 1 +ATOM 2484 O HOH S 1 9.890 2.360 29.020 1.00 0.00 O +ATOM 2485 H1 HOH S 1 10.258 1.540 29.348 1.00 0.00 H +ATOM 2486 H2 HOH S 1 9.029 2.420 29.436 1.00 0.00 H +TER 2487 HOH S 1 +ATOM 2488 O HOH T 1 7.702 13.037 17.262 1.00 0.00 O +ATOM 2489 H1 HOH T 1 7.803 12.833 16.333 1.00 0.00 H +ATOM 2490 H2 HOH T 1 6.802 12.782 17.467 1.00 0.00 H +TER 2491 HOH T 1 +ATOM 2492 O HOH U 1 5.224 3.595 21.245 1.00 0.00 O +ATOM 2493 H1 HOH U 1 4.516 4.063 21.686 1.00 0.00 H +ATOM 2494 H2 HOH U 1 5.509 2.937 21.879 1.00 0.00 H +TER 2495 HOH U 1 +ATOM 2496 O HOH V 1 6.850 5.014 29.244 1.00 0.00 O +ATOM 2497 H1 HOH V 1 7.348 5.489 29.909 1.00 0.00 H +ATOM 2498 H2 HOH V 1 6.992 4.091 29.451 1.00 0.00 H +TER 2499 HOH V 1 +ATOM 2500 O HOH W 1 6.343 15.555 21.957 1.00 0.00 O +ATOM 2501 H1 HOH W 1 6.598 15.517 21.035 1.00 0.00 H +ATOM 2502 H2 HOH W 1 5.395 15.429 21.950 1.00 0.00 H +TER 2503 HOH W 1 +ATOM 2504 O HOH X 1 3.428 1.903 18.620 1.00 0.00 O +ATOM 2505 H1 HOH X 1 4.277 2.340 18.554 1.00 0.00 H +ATOM 2506 H2 HOH X 1 3.061 2.215 19.447 1.00 0.00 H +TER 2507 HOH X 1 +ATOM 2508 O HOH Y 1 12.349 6.474 23.533 1.00 0.00 O +ATOM 2509 H1 HOH Y 1 11.408 6.489 23.708 1.00 0.00 H +ATOM 2510 H2 HOH Y 1 12.663 5.688 23.979 1.00 0.00 H +TER 2511 HOH Y 1 +ATOM 2512 O HOH Z 1 2.327 8.156 17.093 1.00 0.00 O +ATOM 2513 H1 HOH Z 1 3.093 8.044 17.656 1.00 0.00 H +ATOM 2514 H2 HOH Z 1 2.404 7.460 16.441 1.00 0.00 H +TER 2515 HOH Z 1 +ATOM 2516 O HOH A 1 14.351 13.645 25.208 1.00 0.00 O +ATOM 2517 H1 HOH A 1 14.476 14.468 25.681 1.00 0.00 H +ATOM 2518 H2 HOH A 1 15.218 13.434 24.861 1.00 0.00 H +TER 2519 HOH A 1 +ATOM 2520 O HOH B 1 1.823 15.738 24.880 1.00 0.00 O +ATOM 2521 H1 HOH B 1 2.559 15.190 25.151 1.00 0.00 H +ATOM 2522 H2 HOH B 1 2.207 16.604 24.741 1.00 0.00 H +TER 2523 HOH B 1 +ATOM 2524 O HOH C 1 4.933 14.911 16.703 1.00 0.00 O +ATOM 2525 H1 HOH C 1 5.726 15.200 16.251 1.00 0.00 H +ATOM 2526 H2 HOH C 1 4.414 14.481 16.024 1.00 0.00 H +TER 2527 HOH C 1 +ATOM 2528 O HOH D 1 5.451 10.132 16.567 1.00 0.00 O +ATOM 2529 H1 HOH D 1 5.346 9.517 17.293 1.00 0.00 H +ATOM 2530 H2 HOH D 1 5.283 9.608 15.783 1.00 0.00 H +TER 2531 HOH D 1 +ATOM 2532 O HOH E 1 8.691 9.194 17.171 1.00 0.00 O +ATOM 2533 H1 HOH E 1 8.142 9.641 17.815 1.00 0.00 H +ATOM 2534 H2 HOH E 1 9.313 8.689 17.695 1.00 0.00 H +TER 2535 HOH E 1 +ATOM 2536 O HOH F 1 4.359 8.153 19.068 1.00 0.00 O +ATOM 2537 H1 HOH F 1 4.780 7.987 19.911 1.00 0.00 H +ATOM 2538 H2 HOH F 1 4.484 7.343 18.573 1.00 0.00 H +TER 2539 HOH F 1 +ATOM 2540 O HOH G 1 6.871 7.177 16.315 1.00 0.00 O +ATOM 2541 H1 HOH G 1 7.392 6.462 15.949 1.00 0.00 H +ATOM 2542 H2 HOH G 1 7.518 7.815 16.615 1.00 0.00 H +TER 2543 HOH G 1 +ATOM 2544 O HOH H 1 6.181 8.551 29.608 1.00 0.00 O +ATOM 2545 H1 HOH H 1 6.600 9.395 29.436 1.00 0.00 H +ATOM 2546 H2 HOH H 1 5.262 8.689 29.379 1.00 0.00 H +TER 2547 HOH H 1 +ATOM 2548 O HOH I 1 10.856 6.837 29.568 1.00 0.00 O +ATOM 2549 H1 HOH I 1 10.329 7.361 28.965 1.00 0.00 H +ATOM 2550 H2 HOH I 1 11.199 7.470 30.199 1.00 0.00 H +TER 2551 HOH I 1 +ATOM 2552 O HOH J 1 3.255 4.226 16.013 1.00 0.00 O +ATOM 2553 H1 HOH J 1 3.054 3.363 16.375 1.00 0.00 H +ATOM 2554 H2 HOH J 1 3.084 4.139 15.076 1.00 0.00 H +TER 2555 HOH J 1 +ATOM 2556 O HOH K 1 7.436 15.258 18.605 1.00 0.00 O +ATOM 2557 H1 HOH K 1 8.331 15.596 18.627 1.00 0.00 H +ATOM 2558 H2 HOH K 1 7.468 14.536 17.978 1.00 0.00 H +TER 2559 HOH K 1 +ATOM 2560 O HOH L 1 2.887 11.750 21.946 1.00 0.00 O +ATOM 2561 H1 HOH L 1 2.586 11.627 22.847 1.00 0.00 H +ATOM 2562 H2 HOH L 1 2.780 10.891 21.538 1.00 0.00 H +TER 2563 HOH L 1 +ATOM 2564 O HOH M 1 15.112 8.275 19.152 1.00 0.00 O +ATOM 2565 H1 HOH M 1 15.873 8.844 19.258 1.00 0.00 H +ATOM 2566 H2 HOH M 1 15.127 7.707 19.923 1.00 0.00 H +TER 2567 HOH M 1 +ATOM 2568 O HOH N 1 16.118 9.130 23.997 1.00 0.00 O +ATOM 2569 H1 HOH N 1 16.488 8.346 23.590 1.00 0.00 H +ATOM 2570 H2 HOH N 1 16.758 9.819 23.818 1.00 0.00 H +TER 2571 HOH N 1 +ATOM 2572 O HOH O 1 13.101 10.513 29.410 1.00 0.00 O +ATOM 2573 H1 HOH O 1 12.287 10.943 29.672 1.00 0.00 H +ATOM 2574 H2 HOH O 1 13.508 11.125 28.797 1.00 0.00 H +TER 2575 HOH O 1 +ATOM 2576 O HOH P 1 15.163 8.568 16.310 1.00 0.00 O +ATOM 2577 H1 HOH P 1 15.438 9.476 16.182 1.00 0.00 H +ATOM 2578 H2 HOH P 1 14.974 8.504 17.246 1.00 0.00 H +TER 2579 HOH P 1 +ATOM 2580 O HOH Q 1 15.060 6.505 21.303 1.00 0.00 O +ATOM 2581 H1 HOH Q 1 14.684 5.738 20.871 1.00 0.00 H +ATOM 2582 H2 HOH Q 1 14.330 6.887 21.790 1.00 0.00 H +TER 2583 HOH Q 1 +ATOM 2584 O HOH R 1 14.335 4.731 24.603 1.00 0.00 O +ATOM 2585 H1 HOH R 1 14.859 4.237 23.972 1.00 0.00 H +ATOM 2586 H2 HOH R 1 14.921 4.866 25.348 1.00 0.00 H +TER 2587 HOH R 1 +ATOM 2588 O HOH S 1 14.514 4.815 28.125 1.00 0.00 O +ATOM 2589 H1 HOH S 1 13.564 4.781 28.240 1.00 0.00 H +ATOM 2590 H2 HOH S 1 14.695 5.725 27.890 1.00 0.00 H +TER 2591 HOH S 1 +ATOM 2592 O HOH T 1 13.825 3.988 20.543 1.00 0.00 O +ATOM 2593 H1 HOH T 1 14.321 3.755 21.328 1.00 0.00 H +ATOM 2594 H2 HOH T 1 13.627 3.149 20.126 1.00 0.00 H +TER 2595 HOH T 1 +ATOM 2596 O HOH U 1 15.254 2.624 23.076 1.00 0.00 O +ATOM 2597 H1 HOH U 1 15.144 2.470 24.015 1.00 0.00 H +ATOM 2598 H2 HOH U 1 16.015 2.096 22.834 1.00 0.00 H +TER 2599 HOH U 1 +ATOM 2600 O HOH V 1 13.158 15.265 22.937 1.00 0.00 O +ATOM 2601 H1 HOH V 1 13.754 14.944 22.260 1.00 0.00 H +ATOM 2602 H2 HOH V 1 13.416 14.792 23.728 1.00 0.00 H +TER 2603 HOH V 1 +ATOM 2604 O HOH W 1 4.765 13.253 28.687 1.00 0.00 O +ATOM 2605 H1 HOH W 1 4.524 13.520 27.800 1.00 0.00 H +ATOM 2606 H2 HOH W 1 5.706 13.424 28.742 1.00 0.00 H +TER 2607 HOH W 1 +ATOM 2608 O HOH X 1 16.026 15.272 29.488 1.00 0.00 O +ATOM 2609 H1 HOH X 1 15.532 15.669 28.770 1.00 0.00 H +ATOM 2610 H2 HOH X 1 15.417 14.647 29.881 1.00 0.00 H +TER 2611 HOH X 1 +ATOM 2612 O HOH Y 1 13.710 15.915 26.766 1.00 0.00 O +ATOM 2613 H1 HOH Y 1 13.250 16.666 26.392 1.00 0.00 H +ATOM 2614 H2 HOH Y 1 13.081 15.195 26.708 1.00 0.00 H +TER 2615 HOH Y 1 +ATOM 2616 O HOH Z 1 4.139 14.224 25.941 1.00 0.00 O +ATOM 2617 H1 HOH Z 1 4.656 13.612 25.416 1.00 0.00 H +ATOM 2618 H2 HOH Z 1 4.789 14.726 26.432 1.00 0.00 H +TER 2619 HOH Z 1 +ATOM 2620 O HOH A 1 6.879 15.114 26.768 1.00 0.00 O +ATOM 2621 H1 HOH A 1 7.167 14.860 25.891 1.00 0.00 H +ATOM 2622 H2 HOH A 1 7.391 14.562 27.359 1.00 0.00 H +TER 2623 HOH A 1 +ATOM 2624 O HOH B 1 15.181 15.579 21.132 1.00 0.00 O +ATOM 2625 H1 HOH B 1 15.356 14.892 20.488 1.00 0.00 H +ATOM 2626 H2 HOH B 1 14.483 16.103 20.740 1.00 0.00 H +TER 2627 HOH B 1 +ATOM 2628 O HOH C 1 3.023 15.968 18.686 1.00 0.00 O +ATOM 2629 H1 HOH C 1 3.755 15.684 18.138 1.00 0.00 H +ATOM 2630 H2 HOH C 1 3.283 15.729 19.576 1.00 0.00 H +TER 2631 HOH C 1 +ATOM 2632 O HOH D 1 2.185 12.085 18.690 1.00 0.00 O +ATOM 2633 H1 HOH D 1 1.556 12.553 19.239 1.00 0.00 H +ATOM 2634 H2 HOH D 1 2.300 11.239 19.125 1.00 0.00 H +TER 2635 HOH D 1 +ATOM 2636 O HOH E 1 9.640 6.135 4.841 1.00 0.00 O +ATOM 2637 H1 HOH E 1 9.559 5.221 4.570 1.00 0.00 H +ATOM 2638 H2 HOH E 1 9.226 6.632 4.135 1.00 0.00 H +TER 2639 HOH E 1 +ATOM 2640 O HOH F 1 7.772 7.913 6.721 1.00 0.00 O +ATOM 2641 H1 HOH F 1 6.996 7.433 7.011 1.00 0.00 H +ATOM 2642 H2 HOH F 1 8.423 7.234 6.547 1.00 0.00 H +TER 2643 HOH F 1 +ATOM 2644 O HOH G 1 11.792 12.319 5.501 1.00 0.00 O +ATOM 2645 H1 HOH G 1 11.330 11.548 5.830 1.00 0.00 H +ATOM 2646 H2 HOH G 1 12.605 12.346 6.007 1.00 0.00 H +TER 2647 HOH G 1 +ATOM 2648 O HOH H 1 1.768 12.259 7.795 1.00 0.00 O +ATOM 2649 H1 HOH H 1 2.071 11.369 7.616 1.00 0.00 H +ATOM 2650 H2 HOH H 1 2.513 12.816 7.567 1.00 0.00 H +TER 2651 HOH H 1 +ATOM 2652 O HOH I 1 8.019 14.605 5.122 1.00 0.00 O +ATOM 2653 H1 HOH I 1 7.400 15.061 4.551 1.00 0.00 H +ATOM 2654 H2 HOH I 1 8.874 14.760 4.721 1.00 0.00 H +TER 2655 HOH I 1 +ATOM 2656 O HOH J 1 7.212 10.589 6.728 1.00 0.00 O +ATOM 2657 H1 HOH J 1 7.143 9.648 6.567 1.00 0.00 H +ATOM 2658 H2 HOH J 1 7.974 10.679 7.301 1.00 0.00 H +TER 2659 HOH J 1 +ATOM 2660 O HOH K 1 8.243 3.396 6.955 1.00 0.00 O +ATOM 2661 H1 HOH K 1 8.619 2.523 6.843 1.00 0.00 H +ATOM 2662 H2 HOH K 1 8.145 3.732 6.064 1.00 0.00 H +TER 2663 HOH K 1 +ATOM 2664 O HOH L 1 2.374 1.768 2.417 1.00 0.00 O +ATOM 2665 H1 HOH L 1 2.480 2.669 2.724 1.00 0.00 H +ATOM 2666 H2 HOH L 1 1.463 1.720 2.127 1.00 0.00 H +TER 2667 HOH L 1 +ATOM 2668 O HOH M 1 4.214 4.737 6.750 1.00 0.00 O +ATOM 2669 H1 HOH M 1 4.722 5.235 7.390 1.00 0.00 H +ATOM 2670 H2 HOH M 1 4.746 3.960 6.574 1.00 0.00 H +TER 2671 HOH M 1 +ATOM 2672 O HOH N 1 16.315 2.907 10.453 1.00 0.00 O +ATOM 2673 H1 HOH N 1 15.611 3.296 9.934 1.00 0.00 H +ATOM 2674 H2 HOH N 1 16.581 3.602 11.055 1.00 0.00 H +TER 2675 HOH N 1 +ATOM 2676 O HOH O 1 8.885 9.489 2.515 1.00 0.00 O +ATOM 2677 H1 HOH O 1 8.267 9.954 1.951 1.00 0.00 H +ATOM 2678 H2 HOH O 1 9.397 10.181 2.932 1.00 0.00 H +TER 2679 HOH O 1 +ATOM 2680 O HOH P 1 3.748 9.016 9.193 1.00 0.00 O +ATOM 2681 H1 HOH P 1 3.415 9.643 9.835 1.00 0.00 H +ATOM 2682 H2 HOH P 1 3.925 9.542 8.414 1.00 0.00 H +TER 2683 HOH P 1 +ATOM 2684 O HOH Q 1 12.262 2.831 6.661 1.00 0.00 O +ATOM 2685 H1 HOH Q 1 11.557 3.119 7.241 1.00 0.00 H +ATOM 2686 H2 HOH Q 1 12.623 3.641 6.301 1.00 0.00 H +TER 2687 HOH Q 1 +ATOM 2688 O HOH R 1 2.960 10.984 11.008 1.00 0.00 O +ATOM 2689 H1 HOH R 1 3.577 11.659 10.727 1.00 0.00 H +ATOM 2690 H2 HOH R 1 2.099 11.393 10.917 1.00 0.00 H +TER 2691 HOH R 1 +ATOM 2692 O HOH S 1 13.878 12.448 8.924 1.00 0.00 O +ATOM 2693 H1 HOH S 1 13.194 13.118 8.915 1.00 0.00 H +ATOM 2694 H2 HOH S 1 14.417 12.646 8.158 1.00 0.00 H +TER 2695 HOH S 1 +ATOM 2696 O HOH T 1 15.330 2.276 7.052 1.00 0.00 O +ATOM 2697 H1 HOH T 1 14.383 2.310 7.183 1.00 0.00 H +ATOM 2698 H2 HOH T 1 15.655 3.090 7.437 1.00 0.00 H +TER 2699 HOH T 1 +ATOM 2700 O HOH U 1 11.414 14.293 7.638 1.00 0.00 O +ATOM 2701 H1 HOH U 1 11.426 13.889 6.770 1.00 0.00 H +ATOM 2702 H2 HOH U 1 10.861 15.067 7.534 1.00 0.00 H +TER 2703 HOH U 1 +ATOM 2704 O HOH V 1 12.708 11.014 2.727 1.00 0.00 O +ATOM 2705 H1 HOH V 1 12.598 10.072 2.852 1.00 0.00 H +ATOM 2706 H2 HOH V 1 12.705 11.376 3.614 1.00 0.00 H +TER 2707 HOH V 1 +ATOM 2708 O HOH W 1 10.812 9.196 8.967 1.00 0.00 O +ATOM 2709 H1 HOH W 1 11.229 8.982 8.132 1.00 0.00 H +ATOM 2710 H2 HOH W 1 11.536 9.453 9.537 1.00 0.00 H +TER 2711 HOH W 1 +ATOM 2712 O HOH X 1 8.250 6.641 2.084 1.00 0.00 O +ATOM 2713 H1 HOH X 1 7.323 6.575 2.312 1.00 0.00 H +ATOM 2714 H2 HOH X 1 8.403 7.579 1.969 1.00 0.00 H +TER 2715 HOH X 1 +ATOM 2716 O HOH Y 1 14.758 7.594 9.058 1.00 0.00 O +ATOM 2717 H1 HOH Y 1 13.930 7.664 8.583 1.00 0.00 H +ATOM 2718 H2 HOH Y 1 15.354 8.180 8.590 1.00 0.00 H +TER 2719 HOH Y 1 +ATOM 2720 O HOH Z 1 12.280 8.203 2.587 1.00 0.00 O +ATOM 2721 H1 HOH Z 1 11.661 7.865 1.940 1.00 0.00 H +ATOM 2722 H2 HOH Z 1 12.262 7.559 3.295 1.00 0.00 H +TER 2723 HOH Z 1 +ATOM 2724 O HOH A 1 11.723 4.381 10.004 1.00 0.00 O +ATOM 2725 H1 HOH A 1 11.310 5.207 10.258 1.00 0.00 H +ATOM 2726 H2 HOH A 1 10.990 3.796 9.811 1.00 0.00 H +TER 2727 HOH A 1 +ATOM 2728 O HOH B 1 3.856 7.167 4.865 1.00 0.00 O +ATOM 2729 H1 HOH B 1 3.452 6.455 4.370 1.00 0.00 H +ATOM 2730 H2 HOH B 1 3.942 6.823 5.754 1.00 0.00 H +TER 2731 HOH B 1 +ATOM 2732 O HOH C 1 4.324 10.854 7.029 1.00 0.00 O +ATOM 2733 H1 HOH C 1 4.027 10.249 6.350 1.00 0.00 H +ATOM 2734 H2 HOH C 1 5.274 10.892 6.918 1.00 0.00 H +TER 2735 HOH C 1 +ATOM 2736 O HOH D 1 2.569 3.942 8.645 1.00 0.00 O +ATOM 2737 H1 HOH D 1 3.120 4.051 7.871 1.00 0.00 H +ATOM 2738 H2 HOH D 1 3.083 4.315 9.361 1.00 0.00 H +TER 2739 HOH D 1 +ATOM 2740 O HOH E 1 12.413 14.427 10.692 1.00 0.00 O +ATOM 2741 H1 HOH E 1 11.936 15.235 10.499 1.00 0.00 H +ATOM 2742 H2 HOH E 1 11.729 13.775 10.844 1.00 0.00 H +TER 2743 HOH E 1 +ATOM 2744 O HOH F 1 3.416 10.592 13.680 1.00 0.00 O +ATOM 2745 H1 HOH F 1 2.519 10.816 13.928 1.00 0.00 H +ATOM 2746 H2 HOH F 1 3.441 10.716 12.731 1.00 0.00 H +TER 2747 HOH F 1 +ATOM 2748 O HOH G 1 8.566 12.381 3.562 1.00 0.00 O +ATOM 2749 H1 HOH G 1 9.006 13.124 3.148 1.00 0.00 H +ATOM 2750 H2 HOH G 1 8.505 12.624 4.486 1.00 0.00 H +TER 2751 HOH G 1 +ATOM 2752 O HOH H 1 4.041 13.406 14.464 1.00 0.00 O +ATOM 2753 H1 HOH H 1 4.013 13.810 13.597 1.00 0.00 H +ATOM 2754 H2 HOH H 1 3.878 12.477 14.302 1.00 0.00 H +TER 2755 HOH H 1 +ATOM 2756 O HOH I 1 9.258 15.083 11.490 1.00 0.00 O +ATOM 2757 H1 HOH I 1 9.772 14.993 12.293 1.00 0.00 H +ATOM 2758 H2 HOH I 1 8.415 15.429 11.783 1.00 0.00 H +TER 2759 HOH I 1 +ATOM 2760 O HOH J 1 3.712 15.148 2.696 1.00 0.00 O +ATOM 2761 H1 HOH J 1 3.536 14.232 2.483 1.00 0.00 H +ATOM 2762 H2 HOH J 1 2.857 15.507 2.936 1.00 0.00 H +TER 2763 HOH J 1 +ATOM 2764 O HOH K 1 10.501 14.503 3.553 1.00 0.00 O +ATOM 2765 H1 HOH K 1 10.956 13.722 3.867 1.00 0.00 H +ATOM 2766 H2 HOH K 1 10.840 15.214 4.098 1.00 0.00 H +TER 2767 HOH K 1 +ATOM 2768 O HOH L 1 15.248 3.433 13.886 1.00 0.00 O +ATOM 2769 H1 HOH L 1 14.633 3.941 13.357 1.00 0.00 H +ATOM 2770 H2 HOH L 1 14.928 2.533 13.828 1.00 0.00 H +TER 2771 HOH L 1 +ATOM 2772 O HOH M 1 12.310 3.493 12.482 1.00 0.00 O +ATOM 2773 H1 HOH M 1 11.460 3.194 12.803 1.00 0.00 H +ATOM 2774 H2 HOH M 1 12.150 3.737 11.570 1.00 0.00 H +TER 2775 HOH M 1 +ATOM 2776 O HOH N 1 9.405 4.993 14.582 1.00 0.00 O +ATOM 2777 H1 HOH N 1 9.731 4.160 14.242 1.00 0.00 H +ATOM 2778 H2 HOH N 1 10.193 5.516 14.729 1.00 0.00 H +TER 2779 HOH N 1 +ATOM 2780 O HOH O 1 2.814 4.529 3.477 1.00 0.00 O +ATOM 2781 H1 HOH O 1 2.588 4.312 4.381 1.00 0.00 H +ATOM 2782 H2 HOH O 1 2.033 4.962 3.131 1.00 0.00 H +TER 2783 HOH O 1 +ATOM 2784 O HOH P 1 10.044 4.535 2.076 1.00 0.00 O +ATOM 2785 H1 HOH P 1 9.445 5.259 1.892 1.00 0.00 H +ATOM 2786 H2 HOH P 1 10.592 4.473 1.293 1.00 0.00 H +TER 2787 HOH P 1 +ATOM 2788 O HOH Q 1 5.254 5.427 14.143 1.00 0.00 O +ATOM 2789 H1 HOH Q 1 5.158 4.487 13.993 1.00 0.00 H +ATOM 2790 H2 HOH Q 1 6.097 5.649 13.747 1.00 0.00 H +TER 2791 HOH Q 1 +ATOM 2792 O HOH R 1 8.650 3.171 4.106 1.00 0.00 O +ATOM 2793 H1 HOH R 1 9.043 3.489 3.293 1.00 0.00 H +ATOM 2794 H2 HOH R 1 9.012 2.293 4.220 1.00 0.00 H +TER 2795 HOH R 1 +ATOM 2796 O HOH S 1 6.960 1.922 15.366 1.00 0.00 O +ATOM 2797 H1 HOH S 1 6.270 1.729 16.000 1.00 0.00 H +ATOM 2798 H2 HOH S 1 7.703 2.206 15.898 1.00 0.00 H +TER 2799 HOH S 1 +ATOM 2800 O HOH T 1 9.236 5.762 8.201 1.00 0.00 O +ATOM 2801 H1 HOH T 1 8.504 6.271 8.550 1.00 0.00 H +ATOM 2802 H2 HOH T 1 8.838 4.945 7.900 1.00 0.00 H +TER 2803 HOH T 1 +ATOM 2804 O HOH U 1 5.674 2.437 6.606 1.00 0.00 O +ATOM 2805 H1 HOH U 1 5.677 1.996 5.757 1.00 0.00 H +ATOM 2806 H2 HOH U 1 6.569 2.759 6.714 1.00 0.00 H +TER 2807 HOH U 1 +ATOM 2808 O HOH V 1 5.975 6.498 8.353 1.00 0.00 O +ATOM 2809 H1 HOH V 1 6.342 6.023 9.099 1.00 0.00 H +ATOM 2810 H2 HOH V 1 5.785 7.372 8.694 1.00 0.00 H +TER 2811 HOH V 1 +ATOM 2812 O HOH W 1 3.764 5.538 10.671 1.00 0.00 O +ATOM 2813 H1 HOH W 1 3.460 6.418 10.896 1.00 0.00 H +ATOM 2814 H2 HOH W 1 4.719 5.598 10.707 1.00 0.00 H +TER 2815 HOH W 1 +ATOM 2816 O HOH X 1 13.051 8.741 7.061 1.00 0.00 O +ATOM 2817 H1 HOH X 1 13.771 9.237 6.670 1.00 0.00 H +ATOM 2818 H2 HOH X 1 12.850 8.063 6.416 1.00 0.00 H +TER 2819 HOH X 1 +ATOM 2820 O HOH Y 1 8.433 8.812 12.948 1.00 0.00 O +ATOM 2821 H1 HOH Y 1 8.367 7.892 12.693 1.00 0.00 H +ATOM 2822 H2 HOH Y 1 7.804 8.910 13.662 1.00 0.00 H +TER 2823 HOH Y 1 +ATOM 2824 O HOH Z 1 2.336 9.413 4.906 1.00 0.00 O +ATOM 2825 H1 HOH Z 1 2.854 8.609 4.852 1.00 0.00 H +ATOM 2826 H2 HOH Z 1 1.885 9.351 5.748 1.00 0.00 H +TER 2827 HOH Z 1 +ATOM 2828 O HOH A 1 3.022 6.837 14.702 1.00 0.00 O +ATOM 2829 H1 HOH A 1 2.722 6.983 13.805 1.00 0.00 H +ATOM 2830 H2 HOH A 1 3.793 6.278 14.610 1.00 0.00 H +TER 2831 HOH A 1 +ATOM 2832 O HOH B 1 8.365 11.634 12.698 1.00 0.00 O +ATOM 2833 H1 HOH B 1 8.379 10.702 12.480 1.00 0.00 H +ATOM 2834 H2 HOH B 1 7.657 11.720 13.337 1.00 0.00 H +TER 2835 HOH B 1 +ATOM 2836 O HOH C 1 14.576 8.275 12.045 1.00 0.00 O +ATOM 2837 H1 HOH C 1 13.851 8.868 11.848 1.00 0.00 H +ATOM 2838 H2 HOH C 1 15.104 8.267 11.246 1.00 0.00 H +TER 2839 HOH C 1 +ATOM 2840 O HOH D 1 10.106 10.001 5.543 1.00 0.00 O +ATOM 2841 H1 HOH D 1 10.458 9.404 4.883 1.00 0.00 H +ATOM 2842 H2 HOH D 1 9.222 9.675 5.714 1.00 0.00 H +TER 2843 HOH D 1 +ATOM 2844 O HOH E 1 6.192 10.761 2.950 1.00 0.00 O +ATOM 2845 H1 HOH E 1 6.880 11.308 3.331 1.00 0.00 H +ATOM 2846 H2 HOH E 1 5.406 11.305 2.985 1.00 0.00 H +TER 2847 HOH E 1 +ATOM 2848 O HOH F 1 5.495 7.765 2.563 1.00 0.00 O +ATOM 2849 H1 HOH F 1 5.951 8.576 2.789 1.00 0.00 H +ATOM 2850 H2 HOH F 1 5.144 7.447 3.395 1.00 0.00 H +TER 2851 HOH F 1 +ATOM 2852 O HOH G 1 7.798 13.276 9.792 1.00 0.00 O +ATOM 2853 H1 HOH G 1 8.443 13.482 10.469 1.00 0.00 H +ATOM 2854 H2 HOH G 1 8.161 12.515 9.339 1.00 0.00 H +TER 2855 HOH G 1 +ATOM 2856 O HOH H 1 9.072 11.279 8.510 1.00 0.00 O +ATOM 2857 H1 HOH H 1 9.714 10.578 8.623 1.00 0.00 H +ATOM 2858 H2 HOH H 1 9.597 12.059 8.329 1.00 0.00 H +TER 2859 HOH H 1 +ATOM 2860 O HOH I 1 10.845 12.079 11.713 1.00 0.00 O +ATOM 2861 H1 HOH I 1 11.181 12.665 12.391 1.00 0.00 H +ATOM 2862 H2 HOH I 1 9.925 11.948 11.943 1.00 0.00 H +TER 2863 HOH I 1 +ATOM 2864 O HOH J 1 6.674 12.128 14.882 1.00 0.00 O +ATOM 2865 H1 HOH J 1 6.354 11.409 15.427 1.00 0.00 H +ATOM 2866 H2 HOH J 1 6.000 12.803 14.956 1.00 0.00 H +TER 2867 HOH J 1 +ATOM 2868 O HOH K 1 9.890 2.360 10.246 1.00 0.00 O +ATOM 2869 H1 HOH K 1 10.258 1.540 10.574 1.00 0.00 H +ATOM 2870 H2 HOH K 1 9.029 2.420 10.661 1.00 0.00 H +TER 2871 HOH K 1 +ATOM 2872 O HOH L 1 5.224 3.595 2.470 1.00 0.00 O +ATOM 2873 H1 HOH L 1 4.516 4.063 2.912 1.00 0.00 H +ATOM 2874 H2 HOH L 1 5.509 2.937 3.105 1.00 0.00 H +TER 2875 HOH L 1 +ATOM 2876 O HOH M 1 6.850 5.014 10.470 1.00 0.00 O +ATOM 2877 H1 HOH M 1 7.348 5.489 11.135 1.00 0.00 H +ATOM 2878 H2 HOH M 1 6.992 4.091 10.677 1.00 0.00 H +TER 2879 HOH M 1 +ATOM 2880 O HOH N 1 6.343 15.555 3.183 1.00 0.00 O +ATOM 2881 H1 HOH N 1 6.598 15.517 2.261 1.00 0.00 H +ATOM 2882 H2 HOH N 1 5.395 15.429 3.176 1.00 0.00 H +TER 2883 HOH N 1 +ATOM 2884 O HOH O 1 12.349 6.474 4.759 1.00 0.00 O +ATOM 2885 H1 HOH O 1 11.408 6.489 4.933 1.00 0.00 H +ATOM 2886 H2 HOH O 1 12.663 5.688 5.205 1.00 0.00 H +TER 2887 HOH O 1 +ATOM 2888 O HOH P 1 14.351 13.645 6.434 1.00 0.00 O +ATOM 2889 H1 HOH P 1 14.476 14.468 6.906 1.00 0.00 H +ATOM 2890 H2 HOH P 1 15.218 13.434 6.086 1.00 0.00 H +TER 2891 HOH P 1 +ATOM 2892 O HOH Q 1 1.823 15.738 6.106 1.00 0.00 O +ATOM 2893 H1 HOH Q 1 2.559 15.190 6.377 1.00 0.00 H +ATOM 2894 H2 HOH Q 1 2.207 16.604 5.966 1.00 0.00 H +TER 2895 HOH Q 1 +ATOM 2896 O HOH R 1 9.665 11.031 15.242 1.00 0.00 O +ATOM 2897 H1 HOH R 1 9.059 11.054 14.501 1.00 0.00 H +ATOM 2898 H2 HOH R 1 9.361 10.299 15.779 1.00 0.00 H +TER 2899 HOH R 1 +ATOM 2900 O HOH S 1 11.095 14.759 13.853 1.00 0.00 O +ATOM 2901 H1 HOH S 1 12.047 14.675 13.803 1.00 0.00 H +ATOM 2902 H2 HOH S 1 10.948 15.423 14.526 1.00 0.00 H +TER 2903 HOH S 1 +ATOM 2904 O HOH T 1 5.602 8.817 13.771 1.00 0.00 O +ATOM 2905 H1 HOH T 1 4.837 9.386 13.687 1.00 0.00 H +ATOM 2906 H2 HOH T 1 5.784 8.525 12.878 1.00 0.00 H +TER 2907 HOH T 1 +ATOM 2908 O HOH U 1 12.745 10.548 14.329 1.00 0.00 O +ATOM 2909 H1 HOH U 1 13.486 10.886 13.826 1.00 0.00 H +ATOM 2910 H2 HOH U 1 11.982 10.717 13.776 1.00 0.00 H +TER 2911 HOH U 1 +ATOM 2912 O HOH V 1 2.521 4.132 13.100 1.00 0.00 O +ATOM 2913 H1 HOH V 1 1.991 3.642 12.473 1.00 0.00 H +ATOM 2914 H2 HOH V 1 3.190 4.561 12.566 1.00 0.00 H +TER 2915 HOH V 1 +ATOM 2916 O HOH W 1 11.419 8.599 12.864 1.00 0.00 O +ATOM 2917 H1 HOH W 1 11.833 8.754 13.714 1.00 0.00 H +ATOM 2918 H2 HOH W 1 10.484 8.725 13.027 1.00 0.00 H +TER 2919 HOH W 1 +ATOM 2920 O HOH X 1 11.891 5.939 14.868 1.00 0.00 O +ATOM 2921 H1 HOH X 1 12.474 5.184 14.780 1.00 0.00 H +ATOM 2922 H2 HOH X 1 12.068 6.470 14.092 1.00 0.00 H +TER 2923 HOH X 1 +ATOM 2924 O HOH Y 1 6.181 8.551 10.834 1.00 0.00 O +ATOM 2925 H1 HOH Y 1 6.600 9.395 10.662 1.00 0.00 H +ATOM 2926 H2 HOH Y 1 5.262 8.689 10.605 1.00 0.00 H +TER 2927 HOH Y 1 +ATOM 2928 O HOH Z 1 8.517 6.283 12.218 1.00 0.00 O +ATOM 2929 H1 HOH Z 1 8.637 5.687 12.957 1.00 0.00 H +ATOM 2930 H2 HOH Z 1 9.377 6.320 11.798 1.00 0.00 H +TER 2931 HOH Z 1 +ATOM 2932 O HOH A 1 10.856 6.837 10.794 1.00 0.00 O +ATOM 2933 H1 HOH A 1 10.329 7.361 10.191 1.00 0.00 H +ATOM 2934 H2 HOH A 1 11.199 7.470 11.425 1.00 0.00 H +TER 2935 HOH A 1 +ATOM 2936 O HOH B 1 4.032 14.857 11.950 1.00 0.00 O +ATOM 2937 H1 HOH B 1 3.494 15.581 11.631 1.00 0.00 H +ATOM 2938 H2 HOH B 1 4.285 14.380 11.160 1.00 0.00 H +TER 2939 HOH B 1 +ATOM 2940 O HOH C 1 5.284 2.825 13.475 1.00 0.00 O +ATOM 2941 H1 HOH C 1 5.874 2.517 14.163 1.00 0.00 H +ATOM 2942 H2 HOH C 1 4.466 2.353 13.631 1.00 0.00 H +TER 2943 HOH C 1 +ATOM 2944 O HOH D 1 10.103 2.442 13.709 1.00 0.00 O +ATOM 2945 H1 HOH D 1 9.415 1.780 13.644 1.00 0.00 H +ATOM 2946 H2 HOH D 1 10.824 1.996 14.154 1.00 0.00 H +TER 2947 HOH D 1 +ATOM 2948 O HOH E 1 6.888 16.092 12.208 1.00 0.00 O +ATOM 2949 H1 HOH E 1 6.814 16.995 12.516 1.00 0.00 H +ATOM 2950 H2 HOH E 1 5.986 15.773 12.181 1.00 0.00 H +TER 2951 HOH E 1 +ATOM 2952 O HOH F 1 2.887 11.750 3.172 1.00 0.00 O +ATOM 2953 H1 HOH F 1 2.586 11.627 4.072 1.00 0.00 H +ATOM 2954 H2 HOH F 1 2.780 10.891 2.764 1.00 0.00 H +TER 2955 HOH F 1 +ATOM 2956 O HOH G 1 16.118 9.130 5.222 1.00 0.00 O +ATOM 2957 H1 HOH G 1 16.488 8.346 4.816 1.00 0.00 H +ATOM 2958 H2 HOH G 1 16.758 9.819 5.044 1.00 0.00 H +TER 2959 HOH G 1 +ATOM 2960 O HOH H 1 13.101 10.513 10.635 1.00 0.00 O +ATOM 2961 H1 HOH H 1 12.287 10.943 10.898 1.00 0.00 H +ATOM 2962 H2 HOH H 1 13.508 11.125 10.022 1.00 0.00 H +TER 2963 HOH H 1 +ATOM 2964 O HOH I 1 15.060 6.505 2.528 1.00 0.00 O +ATOM 2965 H1 HOH I 1 14.684 5.738 2.096 1.00 0.00 H +ATOM 2966 H2 HOH I 1 14.330 6.887 3.016 1.00 0.00 H +TER 2967 HOH I 1 +ATOM 2968 O HOH J 1 14.450 5.652 12.162 1.00 0.00 O +ATOM 2969 H1 HOH J 1 14.219 5.423 11.262 1.00 0.00 H +ATOM 2970 H2 HOH J 1 14.710 6.572 12.117 1.00 0.00 H +TER 2971 HOH J 1 +ATOM 2972 O HOH K 1 14.335 4.731 5.829 1.00 0.00 O +ATOM 2973 H1 HOH K 1 14.859 4.237 5.198 1.00 0.00 H +ATOM 2974 H2 HOH K 1 14.921 4.866 6.574 1.00 0.00 H +TER 2975 HOH K 1 +ATOM 2976 O HOH L 1 14.514 4.815 9.351 1.00 0.00 O +ATOM 2977 H1 HOH L 1 13.564 4.781 9.466 1.00 0.00 H +ATOM 2978 H2 HOH L 1 14.695 5.725 9.116 1.00 0.00 H +TER 2979 HOH L 1 +ATOM 2980 O HOH M 1 13.825 3.988 1.768 1.00 0.00 O +ATOM 2981 H1 HOH M 1 14.321 3.755 2.553 1.00 0.00 H +ATOM 2982 H2 HOH M 1 13.627 3.149 1.352 1.00 0.00 H +TER 2983 HOH M 1 +ATOM 2984 O HOH N 1 15.254 2.624 4.302 1.00 0.00 O +ATOM 2985 H1 HOH N 1 15.144 2.470 5.240 1.00 0.00 H +ATOM 2986 H2 HOH N 1 16.015 2.096 4.060 1.00 0.00 H +TER 2987 HOH N 1 +ATOM 2988 O HOH O 1 13.158 15.265 4.162 1.00 0.00 O +ATOM 2989 H1 HOH O 1 13.754 14.944 3.486 1.00 0.00 H +ATOM 2990 H2 HOH O 1 13.416 14.792 4.954 1.00 0.00 H +TER 2991 HOH O 1 +ATOM 2992 O HOH P 1 4.765 13.253 9.912 1.00 0.00 O +ATOM 2993 H1 HOH P 1 4.524 13.520 9.025 1.00 0.00 H +ATOM 2994 H2 HOH P 1 5.706 13.424 9.967 1.00 0.00 H +TER 2995 HOH P 1 +ATOM 2996 O HOH Q 1 16.026 15.272 10.713 1.00 0.00 O +ATOM 2997 H1 HOH Q 1 15.532 15.669 9.996 1.00 0.00 H +ATOM 2998 H2 HOH Q 1 15.417 14.647 11.107 1.00 0.00 H +TER 2999 HOH Q 1 +ATOM 3000 O HOH R 1 13.710 15.915 7.992 1.00 0.00 O +ATOM 3001 H1 HOH R 1 13.250 16.666 7.618 1.00 0.00 H +ATOM 3002 H2 HOH R 1 13.081 15.195 7.933 1.00 0.00 H +TER 3003 HOH R 1 +ATOM 3004 O HOH S 1 4.139 14.224 7.167 1.00 0.00 O +ATOM 3005 H1 HOH S 1 4.656 13.612 6.642 1.00 0.00 H +ATOM 3006 H2 HOH S 1 4.789 14.726 7.658 1.00 0.00 H +TER 3007 HOH S 1 +ATOM 3008 O HOH T 1 6.879 15.114 7.994 1.00 0.00 O +ATOM 3009 H1 HOH T 1 7.167 14.860 7.117 1.00 0.00 H +ATOM 3010 H2 HOH T 1 7.391 14.562 8.584 1.00 0.00 H +TER 3011 HOH T 1 +ATOM 3012 O HOH U 1 6.946 16.036 15.360 1.00 0.00 O +ATOM 3013 H1 HOH U 1 7.873 15.800 15.404 1.00 0.00 H +ATOM 3014 H2 HOH U 1 6.931 16.863 14.879 1.00 0.00 H +TER 3015 HOH U 1 +ATOM 3016 O HOH V 1 15.181 15.579 2.358 1.00 0.00 O +ATOM 3017 H1 HOH V 1 15.356 14.892 1.714 1.00 0.00 H +ATOM 3018 H2 HOH V 1 14.483 16.103 1.966 1.00 0.00 H +TER 3019 HOH V 1 +END diff --git a/examples/aceff_examples/ase_aceff_PBC.py b/examples/aceff_examples/ase_aceff_PBC.py new file mode 100644 index 000000000..af419b8cf --- /dev/null +++ b/examples/aceff_examples/ase_aceff_PBC.py @@ -0,0 +1,58 @@ +# This script shows how to use the Atomic Simulation Environment Calculator (ASE) +# inferface of TorchMD-Net with an AceFF model +import time +import sys +import ase +from ase.io import read +from torchmdnet.calculators import TMDNETCalculator + +# The AceFFs models are available from HuggingFace under an Apache2.0 license +from huggingface_hub import hf_hub_download + +model_file_path = hf_hub_download( + repo_id="Acellera/AceFF-2.0", filename="aceff_v2.0.ckpt" +) + +# We create the ASE calculator by supplying the path to the model and specifying the device and dtype +# we provided a cutoff for the coulomb term so we can use PBCs +calc = TMDNETCalculator(model_file_path, device="cuda", coulomb_cutoff=10.0) +atoms = read("alanine-dipeptide-explicit.pdb") + +print(atoms) + +atoms.calc = calc + +# The total molecular charge must be set +atoms.info["charge"] = 0 + +energy = atoms.get_potential_energy() +print(energy) +forces = atoms.get_forces() +print(forces) + + +# Molecular dynamics +from ase import units +from ase.md.langevin import Langevin +from ase.md import MDLogger + + +# setup MD +temperature_K: float = 300 +timestep: float = 1.0 * units.fs +friction: float = 0.01 / units.fs +traj_interval: int = 10 +log_interval: int = 10 +nsteps: int = 100 + +dyn = Langevin(atoms, timestep, temperature_K=temperature_K, friction=friction) +dyn.attach(lambda: ase.io.write("traj.xyz", atoms, append=True), interval=traj_interval) +dyn.attach(MDLogger(dyn, atoms, sys.stdout), interval=log_interval) + + +# Run the dynamics +t1 = time.perf_counter() +dyn.run(steps=nsteps) +t2 = time.perf_counter() + +print(f"Completed MD in {t2 - t1:.1f} s ({(t2 - t1)*1000 / nsteps:.3f} ms/step)") diff --git a/tests/test_calculator.py b/tests/test_calculator.py index dfa503a97..5f4c921b7 100644 --- a/tests/test_calculator.py +++ b/tests/test_calculator.py @@ -160,3 +160,149 @@ def test_ase_calculator(device): atoms.calc = calc # Run more dynamics dyn.run(steps=nsteps) + + +@pytest.mark.parametrize("device", ["cpu", "cuda"]) +def test_aceff2_coulomb_cutoff(device): + """Test AceFF-2 on caffeine (no PBC) with TMDNETCalculator. + + 1. Compute energy with no coulomb_cutoff (all-to-all N^2 Coulomb). + 2. Compute energy with very large cutoff + 3. Compute energy with decreasing large coulomb_cutoffs (200 → 20 Å). + Caffeine is ~10 Å across, so all pairs are within cutoff in every case. + The Reaction Field correction is small at large cutoffs, so energies + should be close to the no-cutoff reference. + """ + try: + from huggingface_hub import hf_hub_download + except ImportError: + pytest.skip("huggingface_hub not available") + + try: + model_file_path = hf_hub_download( + repo_id="Acellera/AceFF-2.0", filename="aceff_v2.0.ckpt" + ) + except Exception: + pytest.skip("Could not download AceFF-2.0 model from HuggingFace") + + from torchmdnet.calculators import TMDNETCalculator + from ase.io import read + import numpy as np + import os + + curr_dir = os.path.dirname(__file__) + caffeine_pdb = os.path.join(curr_dir, "caffeine.pdb") + + # --- reference: no coulomb_cutoff, all-to-all Coulomb, no PBC --- + atoms_ref = read(caffeine_pdb) + atoms_ref.info["charge"] = 0 + calc_ref = TMDNETCalculator(model_file_path, device=device) + atoms_ref.calc = calc_ref + energy_no_cutoff = atoms_ref.get_potential_energy() + + # in the limit of infinite cutoff the reaction field calculation should give the same energy + calc_inf = TMDNETCalculator( + model_file_path, device=device, coulomb_cutoff=1e6, coulomb_max_num_neighbors=20 + ) + atoms_inf = read(caffeine_pdb) + atoms_inf.info["charge"] = 0 + atoms_inf.calc = calc_inf + energy_inf = atoms_inf.get_potential_energy() + np.testing.assert_allclose( + energy_inf, + energy_no_cutoff, + rtol=1e-5, + atol=1e-5, + ) + + # try changing the cutoff + for cutoff in [2000.0, 200.0, 100.0, 50.0, 20.0]: + atoms_c = read(caffeine_pdb) + atoms_c.info["charge"] = 0 + calc_c = TMDNETCalculator( + model_file_path, + device=device, + coulomb_cutoff=cutoff, + coulomb_max_num_neighbors=64, + ) + atoms_c.calc = calc_c + energy_cutoff = atoms_c.get_potential_energy() + # energy should increase as cutoff decreases as we are adding the reaction field energy + assert energy_cutoff > energy_no_cutoff + + # the difference should be small + assert (energy_cutoff - energy_no_cutoff) / energy_no_cutoff < 0.01 + + +@pytest.mark.parametrize("device", ["cpu", "cuda"]) +def test_aceff2_pbc_vs_no_pbc(device): + """Test AceFF-2 on explicit-solvent alanine-dipeptide with TMDNETCalculator. + + The PDB has a CRYST1 record (cell ~32.8 x 32.9 x 31.9 Å, 2269 atoms). + + 1. Evaluate with PBC disabled – atoms see only intra-box neighbours. + 2. Evaluate with PBC enabled – atoms see periodic images via the box. + + The two energies must differ, which proves that PBC is actually applied + rather than silently ignored. + """ + try: + from huggingface_hub import hf_hub_download + except ImportError: + pytest.skip("huggingface_hub not available") + + try: + model_file_path = hf_hub_download( + repo_id="Acellera/AceFF-2.0", filename="aceff_v2.0.ckpt" + ) + except Exception: + pytest.skip("Could not download AceFF-2.0 model from HuggingFace") + + from torchmdnet.calculators import TMDNETCalculator + from ase.io import read + import numpy as np + import os + + pdb_path = os.path.join( + os.path.dirname(os.path.dirname(__file__)), + "examples", + "aceff_examples", + "alanine-dipeptide-explicit.pdb", + ) + coulomb_cutoff = 10.0 + + # --- no PBC: disable the periodic box read from CRYST1 --- + atoms_nopbc = read(pdb_path) + atoms_nopbc.info["charge"] = 0 + atoms_nopbc.pbc = False + calc_nopbc = TMDNETCalculator( + model_file_path, device=device, coulomb_cutoff=coulomb_cutoff + ) + atoms_nopbc.calc = calc_nopbc + energy_nopbc = atoms_nopbc.get_potential_energy() + print(f"No PBC: {energy_nopbc}") + + # --- with PBC: keep the cell and PBC flags from the CRYST1 record --- + atoms_pbc = read(pdb_path) + atoms_pbc.info["charge"] = 0 + assert atoms_pbc.pbc.all(), "Expected full PBC from CRYST1 record" + calc_pbc = TMDNETCalculator( + model_file_path, device=device, coulomb_cutoff=coulomb_cutoff + ) + atoms_pbc.calc = calc_pbc + energy_pbc = atoms_pbc.get_potential_energy() + print(f"PBC: {energy_pbc}") + + # PBC adds periodic-image contributions to both the NN and Coulomb terms, + # so the energies must be meaningfully different. + assert not np.isclose(energy_pbc, energy_nopbc, rtol=1e-3), ( + f"PBC energy ({energy_pbc:.4f}) is too close to no-PBC energy ({energy_nopbc:.4f}); " + "PBC may not be applied" + ) + + +if __name__ == "__main__": + test_aceff2_coulomb_cutoff("cpu") + test_aceff2_coulomb_cutoff("cuda") + test_aceff2_pbc_vs_no_pbc("cpu") + test_aceff2_pbc_vs_no_pbc("cuda") diff --git a/torchmdnet/calculators.py b/torchmdnet/calculators.py index c6ac02641..0eac3b7ab 100644 --- a/torchmdnet/calculators.py +++ b/torchmdnet/calculators.py @@ -210,12 +210,17 @@ def __init__( ase_calc.Calculator.__init__(self) self.device = device + self.remove_ref_energy = kwargs.pop("remove_ref_energy", True) + self.max_num_neighbors = kwargs.pop("max_num_neighbors", 64) + self.static_shapes = True if compile else False + self.model_file = model_file + self.model_kwargs = kwargs self.model = load_model( - model_file, + self.model_file, derivative=False, - remove_ref_energy=kwargs.get("remove_ref_energy", True), - max_num_neighbors=kwargs.get("max_num_neighbors", 64), - static_shapes=True if compile else False, + remove_ref_energy=self.remove_ref_energy, + max_num_neighbors=self.max_num_neighbors, + static_shapes=self.static_shapes, **kwargs, ) for parameter in self.model.parameters(): @@ -262,6 +267,11 @@ def calculate( positions = atoms.positions total_charge = atoms.info["charge"] batch = [0 for _ in range(len(numbers))] + if atoms.pbc.any(): + cell = atoms.cell.array + box = torch.tensor(cell, device=self.device, dtype=torch.float32) + else: + box = None batch = torch.tensor(batch, device=self.device, dtype=torch.long) numbers = torch.tensor(numbers, device=self.device, dtype=torch.long) @@ -282,7 +292,7 @@ def calculate( # This is needed because torch.compile doesn't support .item() calls self.model.to(self.device) with torch.no_grad(): - _ = self.model(numbers, positions, batch=batch, q=total_charge) + _ = self.model(numbers, positions, batch=batch, q=total_charge, box=box) self.compiled_model = torch.compile( self.model, @@ -295,10 +305,12 @@ def calculate( if self.compiled: energy, _ = self.compiled_model( - numbers, positions, batch=batch, q=total_charge + numbers, positions, batch=batch, q=total_charge, box=box ) else: - energy, _ = self.model(numbers, positions, batch=batch, q=total_charge) + energy, _ = self.model( + numbers, positions, batch=batch, q=total_charge, box=box + ) energy.backward() forces = -positions.grad diff --git a/torchmdnet/models/model.py b/torchmdnet/models/model.py index 54b7322bd..fa2693ff2 100644 --- a/torchmdnet/models/model.py +++ b/torchmdnet/models/model.py @@ -146,6 +146,9 @@ def create_model(args, prior_model=None, mean=None, std=None): ), # https://github.com/torchmd/torchmd-net/issues/343 q_dim=args.get("q_dim", 0), q_weights=args.get("q_weights", []), + coulomb_cutoff=args.get("coulomb_cutoff", None), + coulomb_max_num_neighbors=args.get("coulomb_max_num_neighbors", None), + coulomb_neighbor_strategy=args.get("coulomb_neighbor_strategy", "brute"), ) # combine representation and output network @@ -281,6 +284,14 @@ def load_model(filepath, args=None, device="cpu", return_std=False, **kwargs): (3, 3), device="cpu" ) + # same for this one: + if ( + "coulomb_cutoff" in args + and args["coulomb_cutoff"] is not None + and "output_model.distance.box" not in state_dict + ): + state_dict["output_model.distance.box"] = torch.zeros((3, 3), device="cpu") + model.load_state_dict(state_dict) return model.to(device) @@ -493,7 +504,7 @@ def forward( z, pos, batch, box=box, q=q, s=s ) # apply the output network - x = self.output_model.pre_reduce(x, v, z, pos, batch) + x = self.output_model.pre_reduce(x, v, z, pos, batch, box=box) # scale by data standard deviation if self.std is not None: diff --git a/torchmdnet/models/output_modules.py b/torchmdnet/models/output_modules.py index ed32db538..c7467306d 100644 --- a/torchmdnet/models/output_modules.py +++ b/torchmdnet/models/output_modules.py @@ -6,9 +6,15 @@ from typing import Optional import torch from torch import nn -from torchmdnet.models.utils import GatedEquivariantBlock, scatter, MLP +from torchmdnet.models.utils import ( + GatedEquivariantBlock, + scatter, + MLP, + OptimizedDistance, +) from torchmdnet.utils import atomic_masses from warnings import warn +import numpy as np __all__ = ["Scalar", "DipoleMoment", "ElectronicSpatialExtent"] @@ -31,7 +37,7 @@ def reset_parameters(self): pass @abstractmethod - def pre_reduce(self, x, v, z, pos, batch): + def pre_reduce(self, x, v, z, pos, batch, box: Optional[torch.Tensor] = None): return def reduce(self, x, batch): @@ -94,7 +100,15 @@ def __init__( def reset_parameters(self): self.output_network.reset_parameters() - def pre_reduce(self, x, v: Optional[torch.Tensor], z, pos, batch): + def pre_reduce( + self, + x, + v: Optional[torch.Tensor], + z, + pos, + batch, + box: Optional[torch.Tensor] = None, + ): return self.output_network(x) @@ -137,7 +151,7 @@ def reset_parameters(self): for layer in self.output_network: layer.reset_parameters() - def pre_reduce(self, x, v, z, pos, batch): + def pre_reduce(self, x, v, z, pos, batch, box: Optional[torch.Tensor] = None): for layer in self.output_network: x, v = layer(x, v) # include v in output to make sure all parameters have a gradient @@ -166,7 +180,15 @@ def __init__( atomic_mass = torch.from_numpy(atomic_masses).to(dtype) self.register_buffer("atomic_mass", atomic_mass) - def pre_reduce(self, x, v: Optional[torch.Tensor], z, pos, batch): + def pre_reduce( + self, + x, + v: Optional[torch.Tensor], + z, + pos, + batch, + box: Optional[torch.Tensor] = None, + ): x = self.output_network(x) # Get center of mass. @@ -201,7 +223,7 @@ def __init__( atomic_mass = torch.from_numpy(atomic_masses).to(dtype) self.register_buffer("atomic_mass", atomic_mass) - def pre_reduce(self, x, v, z, pos, batch): + def pre_reduce(self, x, v, z, pos, batch, box: Optional[torch.Tensor] = None): for layer in self.output_network: x, v = layer(x, v) @@ -244,7 +266,15 @@ def __init__( def reset_parameters(self): self.output_network.reset_parameters() - def pre_reduce(self, x, v: Optional[torch.Tensor], z, pos, batch): + def pre_reduce( + self, + x, + v: Optional[torch.Tensor], + z, + pos, + batch, + box: Optional[torch.Tensor] = None, + ): x = self.output_network(x) # Get center of mass. @@ -279,7 +309,7 @@ def __init__( **kwargs, ) - def pre_reduce(self, x, v, z, pos, batch): + def pre_reduce(self, x, v, z, pos, batch, box: Optional[torch.Tensor] = None): for layer in self.output_network: x, v = layer(x, v) return v.squeeze() @@ -325,8 +355,10 @@ def __init__( reduce_op="sum", dtype=torch.float, static_shapes=False, + cutoff: float | None = None, **kwargs, ): + self.static_shapes = static_shapes super(ScalarPlusWeightedCoulomb, self).__init__( allow_prior_model=allow_prior_model, reduce_op=reduce_op, @@ -345,6 +377,7 @@ def __init__( self.q_dim = kwargs["q_dim"] self.num_interaction_layers = kwargs["num_layers"] self.layer_weights = kwargs["q_weights"] + self.cutoff = kwargs["coulomb_cutoff"] assert len(self.layer_weights) == self.num_interaction_layers + 1 @@ -362,6 +395,41 @@ def __init__( _Bohr = 0.5291772105638411 self._factor = _half_Hartree * _Bohr + if self.cutoff is None: + # no cutoff we do N^2 all-to-all, e.g. small mol in vacuum + self.mode = "all_to_all" + self.distance = None + + else: + # we use a cutoff and Reaction Field method + # this will work with PBC if the box is larger than 2 * cutoff + self.mode = "cutoff" + + if ( + "coulomb_max_num_neighbors" in kwargs + and kwargs["coulomb_max_num_neighbors"] is not None + ): + max_num_neighbors = kwargs["coulomb_max_num_neighbors"] + else: + # if not provided we need to set max_num_pairs sensibly + # we assume uniform water like density + _density = 0.1 # atoms per cubic Angstrom + _volume = 4 / 3 * np.pi * self.cutoff**3 + max_num_neighbors = int(_density * _volume) + + self.distance = OptimizedDistance( + cutoff_lower=0.0, + cutoff_upper=self.cutoff, + max_num_pairs=-max_num_neighbors, + return_vecs=False, + resize_to_fit=not self.static_shapes, + include_transpose=False, + loop=False, + strategy=kwargs.get("coulomb_neighbor_strategy", "brute"), + ) + self.epsilon_solvent = kwargs.get("coulomb_epsilon_solvent", 78.3) + + # for torchscript self.edge_index = torch.empty(2, 0) self.reset_parameters() @@ -369,7 +437,20 @@ def __init__( def reset_parameters(self): self.output_network.reset_parameters() - def pre_reduce(self, x, v: Optional[torch.Tensor], z, pos, batch): + def pre_reduce( + self, + x, + v: Optional[torch.Tensor], + z, + pos, + batch, + box: Optional[torch.Tensor] = None, + ): + + if box is not None: + if self.mode == "all_to_all": + raise ValueError("PBC is not supported with coulomb_cutoff = None") + # we assume the charges have been added at the end of x! charges = x[:, self.hidden_channels :] @@ -379,61 +460,138 @@ def pre_reduce(self, x, v: Optional[torch.Tensor], z, pos, batch): x = x[:, : self.hidden_channels] x = self.output_network(x) # energy per atom from main MLPs - # torch.compile and torch.export don't support .item() calls during tracing - # The model should be warmed up before compilation to set the correct dim_size - if torch.compiler.is_compiling(): - assert self.edge_index.shape[1] > 0 + if self.mode == "all_to_all": + # N^2 code path + + # we have to some some warmup to lock in the batch size if we want to script or compile with fullgraph=True + + # torch.compile and torch.export don't support .item() calls during tracing + # The model should be warmed up before compilation to set the correct dim_size + if torch.compiler.is_compiling(): + assert self.edge_index.shape[1] > 0 + + elif torch.jit.is_scripting(): + # TorchScript doesn't support torch.cuda.is_current_stream_capturing() + # For CPU, always update dim_size (no CUDA graphs on CPU) + # For CUDA with static_shapes, only update once (first call sets dim_size for CUDA graph capture) + # For CUDA without static_shapes, always update (dynamic batch sizes) + if ( + not x.is_cuda + or not self.static_shapes + or self.edge_index.shape[1] == 0 + ): + self.edge_index = _triu_indices(x, batch) + else: + is_capturing = x.is_cuda and torch.cuda.is_current_stream_capturing() + if not x.is_cuda or not is_capturing: + self.edge_index = _triu_indices(x, batch) + + if is_capturing: + assert ( + self.edge_index is not None + ), "Warming up is needed before capturing the model into a CUDA graph" + warn( + "CUDA graph capture will lock the batch to the current number of samples ({}). Changing this will result in a crash".format( + self.dim_size + ) + ) - elif torch.jit.is_scripting(): - # TorchScript doesn't support torch.cuda.is_current_stream_capturing() - # For CPU, always update dim_size (no CUDA graphs on CPU) - # For CUDA with static_shapes, only update once (first call sets dim_size for CUDA graph capture) - # For CUDA without static_shapes, always update (dynamic batch sizes) - if not x.is_cuda or not self.static_shapes or self.edge_index.shape[1] == 0: - self.edge_index = _triu_indices(x, batch) - else: - is_capturing = x.is_cuda and torch.cuda.is_current_stream_capturing() - if not x.is_cuda or not is_capturing: - self.edge_index = _triu_indices(x, batch) + q_i = charges[self.edge_index[0]] + q_j = charges[self.edge_index[1]] - if is_capturing: - assert ( - self.edge_index is not None - ), "Warming up is needed before capturing the model into a CUDA graph" - warn( - "CUDA graph capture will lock the batch to the current number of samples ({}). Changing this will result in a crash".format( - self.dim_size - ) - ) + d_ij = torch.linalg.norm( + pos[self.edge_index[0]] - pos[self.edge_index[1]], dim=-1 + ) - q_i = charges[self.edge_index[0]] - q_j = charges[self.edge_index[1]] + # charge product + q_ij = q_i * q_j - d_ij = torch.linalg.norm( - pos[self.edge_index[0]] - pos[self.edge_index[1]], dim=-1 - ) + # short range damping, hyperparameter is from aimnet2 + fc = 1.0 - _exp_cutoff(d_ij, 4.6) - # charge product - q_ij = q_i * q_j + # per edge Coulomb energy with short range damping + e_ij = fc.unsqueeze(-1) * q_ij / d_ij.unsqueeze(-1) - # short range damping, hyperparameter is from aimnet2 - fc = 1.0 - _exp_cutoff(d_ij, 4.6) + # scale with Coulomb constant in eV and Angstrom unit system! + e_ij = self._factor * e_ij - # per edge Coulomb energy with short range damping - e_ij = fc.unsqueeze(-1) * q_ij / d_ij.unsqueeze(-1) + # now do the weighted mean over features + e_ij = torch.sum(e_ij * self.qweights.unsqueeze(0), dim=-1) / torch.sum( + self.qweights + ) - # scale with Coulomb constant in eV and Angstrom unit system! - e_ij = self._factor * e_ij + # sum into nodes + e_i = torch.zeros(x.shape[0], device=x.device, dtype=x.dtype) + e_i = e_i.index_add(0, self.edge_index[0], e_ij) + e_i = e_i.index_add(0, self.edge_index[1], e_ij) - # now do the weighted mean over features - e_ij = torch.sum(e_ij * self.qweights.unsqueeze(0), dim=-1) / torch.sum( - self.qweights - ) + else: + # cutoff code path + edge_index, edge_weight, _ = self.distance(pos, batch, box=box) + + if self.static_shapes: + # we need a dummy atom + charges = torch.cat( + [ + charges, + torch.zeros( + 1, + charges.shape[1], + device=charges.device, + dtype=charges.dtype, + ), + ], + dim=0, + ) - # sum into nodes - e_i = torch.zeros(x.shape[0], device=x.device, dtype=x.dtype) - e_i = e_i.index_add(0, self.edge_index[0], e_ij) - e_i = e_i.index_add(0, self.edge_index[1], e_ij) + q_i = charges[edge_index[0]] + q_j = charges[edge_index[1]] + + d_ij = edge_weight + + # charge product + q_ij = q_i * q_j + + # short range damping, hyperparameter is from aimnet2 + fc = 1.0 - _exp_cutoff(d_ij, 4.6) + + # reaction field implementation + # uses the OpenMM version + k_rf = ( + (1.0 / self.cutoff**3) + * (self.epsilon_solvent - 1.0) + / (2.0 * self.epsilon_solvent + 1.0) + ) + c_rf = ( + (1.0 / self.cutoff) + * (3.0 * self.epsilon_solvent) + / (2.0 * self.epsilon_solvent + 1.0) + ) + e_ij = ( + fc.unsqueeze(-1) + * q_ij + * (1.0 / d_ij + k_rf * d_ij**2 - c_rf).unsqueeze(-1) + ) + + # scale with Coulomb constant in eV and Angstrom unit system! + e_ij = self._factor * e_ij + + # now do the weighted mean over features + e_ij = torch.sum(e_ij * self.qweights.unsqueeze(0), dim=-1) / torch.sum( + self.qweights + ) + + # sum into nodes + e_i = torch.zeros( + x.shape[0] + 1 if self.static_shapes else x.shape[0], + device=x.device, + dtype=x.dtype, + ) + e_i = e_i.index_add(0, edge_index[0], e_ij) + e_i = e_i.index_add(0, edge_index[1], e_ij) + + if self.static_shapes: + e_i = e_i[:-1] # add to normal per atom output with correct shape x = x + e_i.unsqueeze(-1)