diff --git a/examples/latte_interface/bomd/coords_100.pdb b/examples/latte_interface/bomd/coords_100.pdb new file mode 100644 index 00000000..63234eda --- /dev/null +++ b/examples/latte_interface/bomd/coords_100.pdb @@ -0,0 +1,306 @@ +REMARK Generated by PROGRESS library +TITLE coords_100.pdb +CRYST1 15.459 15.459 15.459 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H MOL 1 0.024 -0.035 0.000 0.00 0.00 H +ATOM 2 O MOL 1 0.965 0.020 0.000 0.00 0.00 O +ATOM 3 H MOL 1 1.141 -0.907 0.000 0.00 0.00 H +ATOM 4 H MOL 1 1.462 1.513 1.709 0.00 0.00 H +ATOM 5 O MOL 1 2.404 1.568 1.709 0.00 0.00 O +ATOM 6 H MOL 1 2.579 0.641 1.709 0.00 0.00 H +ATOM 7 H MOL 1 2.820 2.865 3.165 0.00 0.00 H +ATOM 8 O MOL 1 3.761 2.919 3.165 0.00 0.00 O +ATOM 9 H MOL 1 3.937 1.993 3.165 0.00 0.00 H +ATOM 10 H MOL 1 4.153 4.495 4.880 0.00 0.00 H +ATOM 11 O MOL 1 5.095 4.549 4.880 0.00 0.00 O +ATOM 12 H MOL 1 5.270 3.623 4.880 0.00 0.00 H +ATOM 13 H MOL 1 6.507 6.886 7.361 0.00 0.00 H +ATOM 14 O MOL 1 7.449 6.940 7.361 0.00 0.00 O +ATOM 15 H MOL 1 7.624 6.013 7.361 0.00 0.00 H +ATOM 16 H MOL 1 8.157 8.371 9.279 0.00 0.00 H +ATOM 17 O MOL 1 9.098 8.425 9.279 0.00 0.00 O +ATOM 18 H MOL 1 9.273 7.498 9.279 0.00 0.00 H +ATOM 19 H MOL 1 9.844 10.492 11.575 0.00 0.00 H +ATOM 20 O MOL 1 10.786 10.546 11.575 0.00 0.00 O +ATOM 21 H MOL 1 10.961 9.619 11.575 0.00 0.00 H +ATOM 22 H MOL 1 13.862 1.975 4.386 0.00 0.00 H +ATOM 23 O MOL 1 14.804 2.029 4.386 0.00 0.00 O +ATOM 24 H MOL 1 14.979 1.102 4.386 0.00 0.00 H +ATOM 25 H MOL 1 6.255 9.846 11.439 0.00 0.00 H +ATOM 26 O MOL 1 7.196 9.900 11.439 0.00 0.00 O +ATOM 27 H MOL 1 7.371 8.973 11.439 0.00 0.00 H +ATOM 28 H MOL 1 0.905 3.897 6.882 0.00 0.00 H +ATOM 29 O MOL 1 1.846 3.951 6.882 0.00 0.00 O +ATOM 30 H MOL 1 2.021 3.024 6.882 0.00 0.00 H +ATOM 31 H MOL 1 11.955 14.153 5.458 0.00 0.00 H +ATOM 32 O MOL 1 12.896 14.207 5.458 0.00 0.00 O +ATOM 33 H MOL 1 13.072 13.281 5.458 0.00 0.00 H +ATOM 34 H MOL 1 9.388 13.982 6.497 0.00 0.00 H +ATOM 35 O MOL 1 10.330 14.036 6.497 0.00 0.00 O +ATOM 36 H MOL 1 10.505 13.110 6.497 0.00 0.00 H +ATOM 37 H MOL 1 9.916 3.729 8.798 0.00 0.00 H +ATOM 38 O MOL 1 10.857 3.783 8.798 0.00 0.00 O +ATOM 39 H MOL 1 11.033 2.857 8.798 0.00 0.00 H +ATOM 40 H MOL 1 1.645 10.849 1.718 0.00 0.00 H +ATOM 41 O MOL 1 2.586 10.904 1.718 0.00 0.00 O +ATOM 42 H MOL 1 2.761 9.977 1.718 0.00 0.00 H +ATOM 43 H MOL 1 13.668 5.798 2.502 0.00 0.00 H +ATOM 44 O MOL 1 14.610 5.852 2.502 0.00 0.00 O +ATOM 45 H MOL 1 14.785 4.925 2.502 0.00 0.00 H +ATOM 46 H MOL 1 0.434 8.566 11.170 0.00 0.00 H +ATOM 47 O MOL 1 1.376 8.620 11.170 0.00 0.00 O +ATOM 48 H MOL 1 1.551 7.693 11.170 0.00 0.00 H +ATOM 49 H MOL 1 8.236 3.228 1.102 0.00 0.00 H +ATOM 50 O MOL 1 9.177 3.283 1.102 0.00 0.00 O +ATOM 51 H MOL 1 9.352 2.356 1.102 0.00 0.00 H +ATOM 52 H MOL 1 14.171 2.786 10.963 0.00 0.00 H +ATOM 53 O MOL 1 15.112 2.840 10.963 0.00 0.00 O +ATOM 54 H MOL 1 15.287 1.913 10.963 0.00 0.00 H +ATOM 55 H MOL 1 10.024 12.300 0.152 0.00 0.00 H +ATOM 56 O MOL 1 10.966 12.354 0.152 0.00 0.00 O +ATOM 57 H MOL 1 11.141 11.428 0.152 0.00 0.00 H +ATOM 58 H MOL 1 11.444 7.694 1.210 0.00 0.00 H +ATOM 59 O MOL 1 12.386 7.748 1.210 0.00 0.00 O +ATOM 60 H MOL 1 12.561 6.822 1.210 0.00 0.00 H +ATOM 61 H MOL 1 5.914 9.892 5.228 0.00 0.00 H +ATOM 62 O MOL 1 6.855 9.947 5.228 0.00 0.00 O +ATOM 63 H MOL 1 7.030 9.020 5.228 0.00 0.00 H +ATOM 64 H MOL 1 11.015 2.278 3.209 0.00 0.00 H +ATOM 65 O MOL 1 11.957 2.332 3.209 0.00 0.00 O +ATOM 66 H MOL 1 12.132 1.406 3.209 0.00 0.00 H +ATOM 67 H MOL 1 5.157 14.137 9.690 0.00 0.00 H +ATOM 68 O MOL 1 6.099 14.192 9.690 0.00 0.00 O +ATOM 69 H MOL 1 6.274 13.265 9.690 0.00 0.00 H +ATOM 70 H MOL 1 13.014 10.851 2.149 0.00 0.00 H +ATOM 71 O MOL 1 13.956 10.906 2.149 0.00 0.00 O +ATOM 72 H MOL 1 14.131 9.979 2.149 0.00 0.00 H +ATOM 73 H MOL 1 6.432 7.342 4.083 0.00 0.00 H +ATOM 74 O MOL 1 7.373 7.396 4.083 0.00 0.00 O +ATOM 75 H MOL 1 7.548 6.469 4.083 0.00 0.00 H +ATOM 76 H MOL 1 13.237 7.650 6.098 0.00 0.00 H +ATOM 77 O MOL 1 14.178 7.704 6.098 0.00 0.00 O +ATOM 78 H MOL 1 14.353 6.777 6.098 0.00 0.00 H +ATOM 79 H MOL 1 8.056 0.377 3.941 0.00 0.00 H +ATOM 80 O MOL 1 8.997 0.431 3.941 0.00 0.00 O +ATOM 81 H MOL 1 9.172 -0.495 3.941 0.00 0.00 H +ATOM 82 H MOL 1 4.396 9.364 7.094 0.00 0.00 H +ATOM 83 O MOL 1 5.337 9.418 7.094 0.00 0.00 O +ATOM 84 H MOL 1 5.512 8.491 7.094 0.00 0.00 H +ATOM 85 H MOL 1 5.060 0.593 11.823 0.00 0.00 H +ATOM 86 O MOL 1 6.002 0.647 11.823 0.00 0.00 O +ATOM 87 H MOL 1 6.177 -0.280 11.823 0.00 0.00 H +ATOM 88 H MOL 1 10.805 13.676 1.929 0.00 0.00 H +ATOM 89 O MOL 1 11.747 13.730 1.929 0.00 0.00 O +ATOM 90 H MOL 1 11.922 12.804 1.929 0.00 0.00 H +ATOM 91 H MOL 1 10.422 5.195 5.779 0.00 0.00 H +ATOM 92 O MOL 1 11.364 5.250 5.779 0.00 0.00 O +ATOM 93 H MOL 1 11.539 4.323 5.779 0.00 0.00 H +ATOM 94 H MOL 1 2.609 5.311 0.365 0.00 0.00 H +ATOM 95 O MOL 1 3.551 5.365 0.365 0.00 0.00 O +ATOM 96 H MOL 1 3.726 4.438 0.365 0.00 0.00 H +ATOM 97 H MOL 1 0.247 12.838 7.622 0.00 0.00 H +ATOM 98 O MOL 1 1.189 12.892 7.622 0.00 0.00 O +ATOM 99 H MOL 1 1.364 11.966 7.622 0.00 0.00 H +ATOM 100 H MOL 1 0.400 4.030 12.734 0.00 0.00 H +ATOM 101 O MOL 1 1.342 4.084 12.734 0.00 0.00 O +ATOM 102 H MOL 1 1.517 3.158 12.734 0.00 0.00 H +ATOM 103 H MOL 1 6.344 11.570 0.306 0.00 0.00 H +ATOM 104 O MOL 1 7.286 11.624 0.306 0.00 0.00 O +ATOM 105 H MOL 1 7.461 10.698 0.306 0.00 0.00 H +ATOM 106 H MOL 1 1.457 8.882 5.810 0.00 0.00 H +ATOM 107 O MOL 1 2.399 8.937 5.810 0.00 0.00 O +ATOM 108 H MOL 1 2.574 8.010 5.810 0.00 0.00 H +ATOM 109 H MOL 1 1.246 12.939 10.266 0.00 0.00 H +ATOM 110 O MOL 1 2.187 12.993 10.266 0.00 0.00 O +ATOM 111 H MOL 1 2.362 12.067 10.266 0.00 0.00 H +ATOM 112 H MOL 1 5.844 10.735 2.510 0.00 0.00 H +ATOM 113 O MOL 1 6.786 10.789 2.510 0.00 0.00 O +ATOM 114 H MOL 1 6.961 9.862 2.510 0.00 0.00 H +ATOM 115 H MOL 1 9.752 5.415 11.518 0.00 0.00 H +ATOM 116 O MOL 1 10.694 5.470 11.518 0.00 0.00 O +ATOM 117 H MOL 1 10.869 4.543 11.518 0.00 0.00 H +ATOM 118 H MOL 1 10.062 11.535 7.714 0.00 0.00 H +ATOM 119 O MOL 1 11.004 11.590 7.714 0.00 0.00 O +ATOM 120 H MOL 1 11.179 10.663 7.714 0.00 0.00 H +ATOM 121 H MOL 1 11.140 0.576 13.274 0.00 0.00 H +ATOM 122 O MOL 1 12.081 0.630 13.274 0.00 0.00 O +ATOM 123 H MOL 1 12.256 -0.297 13.274 0.00 0.00 H +ATOM 124 H MOL 1 8.664 2.794 6.440 0.00 0.00 H +ATOM 125 O MOL 1 9.606 2.848 6.440 0.00 0.00 O +ATOM 126 H MOL 1 9.781 1.921 6.440 0.00 0.00 H +ATOM 127 H MOL 1 1.908 5.146 9.029 0.00 0.00 H +ATOM 128 O MOL 1 2.849 5.201 9.029 0.00 0.00 O +ATOM 129 H MOL 1 3.024 4.274 9.029 0.00 0.00 H +ATOM 130 H MOL 1 12.294 7.322 11.253 0.00 0.00 H +ATOM 131 O MOL 1 13.235 7.377 11.253 0.00 0.00 O +ATOM 132 H MOL 1 13.410 6.450 11.253 0.00 0.00 H +ATOM 133 H MOL 1 11.098 6.253 8.089 0.00 0.00 H +ATOM 134 O MOL 1 12.039 6.307 8.089 0.00 0.00 O +ATOM 135 H MOL 1 12.214 5.381 8.089 0.00 0.00 H +ATOM 136 H MOL 1 4.497 3.412 10.233 0.00 0.00 H +ATOM 137 O MOL 1 5.438 3.466 10.233 0.00 0.00 O +ATOM 138 H MOL 1 5.613 2.539 10.233 0.00 0.00 H +ATOM 139 H MOL 1 12.642 9.031 8.163 0.00 0.00 H +ATOM 140 O MOL 1 13.584 9.085 8.163 0.00 0.00 O +ATOM 141 H MOL 1 13.759 8.159 8.163 0.00 0.00 H +ATOM 142 H MOL 1 1.618 12.178 5.523 0.00 0.00 H +ATOM 143 O MOL 1 2.560 12.233 5.523 0.00 0.00 O +ATOM 144 H MOL 1 2.735 11.306 5.523 0.00 0.00 H +ATOM 145 H MOL 1 11.030 2.396 11.405 0.00 0.00 H +ATOM 146 O MOL 1 11.971 2.450 11.405 0.00 0.00 O +ATOM 147 H MOL 1 12.146 1.524 11.405 0.00 0.00 H +ATOM 148 H MOL 1 13.962 8.475 13.187 0.00 0.00 H +ATOM 149 O MOL 1 14.903 8.529 13.187 0.00 0.00 O +ATOM 150 H MOL 1 15.078 7.602 13.187 0.00 0.00 H +ATOM 151 H MOL 1 9.462 8.027 5.394 0.00 0.00 H +ATOM 152 O MOL 1 10.404 8.081 5.394 0.00 0.00 O +ATOM 153 H MOL 1 10.579 7.155 5.394 0.00 0.00 H +ATOM 154 H MOL 1 8.529 8.120 2.400 0.00 0.00 H +ATOM 155 O MOL 1 9.471 8.175 2.400 0.00 0.00 O +ATOM 156 H MOL 1 9.646 7.248 2.400 0.00 0.00 H +ATOM 157 H MOL 1 8.139 0.978 12.304 0.00 0.00 H +ATOM 158 O MOL 1 9.081 1.033 12.304 0.00 0.00 O +ATOM 159 H MOL 1 9.256 0.106 12.304 0.00 0.00 H +ATOM 160 H MOL 1 1.628 12.028 12.490 0.00 0.00 H +ATOM 161 O MOL 1 2.569 12.082 12.490 0.00 0.00 O +ATOM 162 H MOL 1 2.744 11.155 12.490 0.00 0.00 H +ATOM 163 H MOL 1 6.188 3.476 7.931 0.00 0.00 H +ATOM 164 O MOL 1 7.129 3.530 7.931 0.00 0.00 O +ATOM 165 H MOL 1 7.305 2.604 7.931 0.00 0.00 H +ATOM 166 H MOL 1 11.865 12.623 9.604 0.00 0.00 H +ATOM 167 O MOL 1 12.807 12.677 9.604 0.00 0.00 O +ATOM 168 H MOL 1 12.982 11.750 9.604 0.00 0.00 H +ATOM 169 H MOL 1 9.083 5.793 0.741 0.00 0.00 H +ATOM 170 O MOL 1 10.025 5.847 0.741 0.00 0.00 O +ATOM 171 H MOL 1 10.200 4.921 0.741 0.00 0.00 H +ATOM 172 H MOL 1 13.001 1.894 6.496 0.00 0.00 H +ATOM 173 O MOL 1 13.942 1.949 6.496 0.00 0.00 O +ATOM 174 H MOL 1 14.117 1.022 6.496 0.00 0.00 H +ATOM 175 H MOL 1 1.513 8.921 9.234 0.00 0.00 H +ATOM 176 O MOL 1 2.454 8.975 9.234 0.00 0.00 O +ATOM 177 H MOL 1 2.629 8.049 9.234 0.00 0.00 H +ATOM 178 H MOL 1 5.013 8.716 0.609 0.00 0.00 H +ATOM 179 O MOL 1 5.954 8.770 0.609 0.00 0.00 O +ATOM 180 H MOL 1 6.129 7.843 0.609 0.00 0.00 H +ATOM 181 H MOL 1 6.661 3.635 13.318 0.00 0.00 H +ATOM 182 O MOL 1 7.602 3.690 13.318 0.00 0.00 O +ATOM 183 H MOL 1 7.777 2.763 13.318 0.00 0.00 H +ATOM 184 H MOL 1 5.109 3.641 1.722 0.00 0.00 H +ATOM 185 O MOL 1 6.050 3.696 1.722 0.00 0.00 O +ATOM 186 H MOL 1 6.225 2.769 1.722 0.00 0.00 H +ATOM 187 H MOL 1 6.461 0.702 0.842 0.00 0.00 H +ATOM 188 O MOL 1 7.402 0.757 0.842 0.00 0.00 O +ATOM 189 H MOL 1 7.577 -0.170 0.842 0.00 0.00 H +ATOM 190 H MOL 1 3.083 7.592 2.472 0.00 0.00 H +ATOM 191 O MOL 1 4.025 7.646 2.472 0.00 0.00 O +ATOM 192 H MOL 1 4.200 6.720 2.472 0.00 0.00 H +ATOM 193 H MOL 1 8.638 14.297 9.461 0.00 0.00 H +ATOM 194 O MOL 1 9.579 14.352 9.461 0.00 0.00 O +ATOM 195 H MOL 1 9.754 13.425 9.461 0.00 0.00 H +ATOM 196 H MOL 1 4.773 13.629 6.292 0.00 0.00 H +ATOM 197 O MOL 1 5.714 13.684 6.292 0.00 0.00 O +ATOM 198 H MOL 1 5.889 12.757 6.292 0.00 0.00 H +ATOM 199 H MOL 1 7.047 3.198 3.702 0.00 0.00 H +ATOM 200 O MOL 1 7.989 3.252 3.702 0.00 0.00 O +ATOM 201 H MOL 1 8.164 2.326 3.702 0.00 0.00 H +ATOM 202 H MOL 1 2.094 0.204 8.780 0.00 0.00 H +ATOM 203 O MOL 1 3.035 0.258 8.780 0.00 0.00 O +ATOM 204 H MOL 1 3.210 -0.669 8.780 0.00 0.00 H +ATOM 205 H MOL 1 6.427 6.710 13.409 0.00 0.00 H +ATOM 206 O MOL 1 7.368 6.765 13.409 0.00 0.00 O +ATOM 207 H MOL 1 7.543 5.838 13.409 0.00 0.00 H +ATOM 208 H MOL 1 4.534 6.437 9.463 0.00 0.00 H +ATOM 209 O MOL 1 5.476 6.491 9.463 0.00 0.00 O +ATOM 210 H MOL 1 5.651 5.565 9.463 0.00 0.00 H +ATOM 211 H MOL 1 2.755 13.902 4.044 0.00 0.00 H +ATOM 212 O MOL 1 3.697 13.957 4.044 0.00 0.00 O +ATOM 213 H MOL 1 3.872 13.030 4.044 0.00 0.00 H +ATOM 214 H MOL 1 3.647 9.025 13.044 0.00 0.00 H +ATOM 215 O MOL 1 4.589 9.080 13.044 0.00 0.00 O +ATOM 216 H MOL 1 4.764 8.153 13.044 0.00 0.00 H +ATOM 217 H MOL 1 2.475 1.170 14.119 0.00 0.00 H +ATOM 218 O MOL 1 3.416 1.224 14.119 0.00 0.00 O +ATOM 219 H MOL 1 3.592 0.298 14.119 0.00 0.00 H +ATOM 220 H MOL 1 9.573 10.933 2.915 0.00 0.00 H +ATOM 221 O MOL 1 10.514 10.988 2.915 0.00 0.00 O +ATOM 222 H MOL 1 10.689 10.061 2.915 0.00 0.00 H +ATOM 223 H MOL 1 6.960 10.953 7.307 0.00 0.00 H +ATOM 224 O MOL 1 7.901 11.007 7.307 0.00 0.00 O +ATOM 225 H MOL 1 8.076 10.080 7.307 0.00 0.00 H +ATOM 226 H MOL 1 12.713 4.501 0.595 0.00 0.00 H +ATOM 227 O MOL 1 13.655 4.555 0.595 0.00 0.00 O +ATOM 228 H MOL 1 13.830 3.628 0.595 0.00 0.00 H +ATOM 229 H MOL 1 13.212 11.633 13.218 0.00 0.00 H +ATOM 230 O MOL 1 14.154 11.687 13.218 0.00 0.00 O +ATOM 231 H MOL 1 14.329 10.761 13.218 0.00 0.00 H +ATOM 232 H MOL 1 11.861 13.431 11.502 0.00 0.00 H +ATOM 233 O MOL 1 12.803 13.485 11.502 0.00 0.00 O +ATOM 234 H MOL 1 12.978 12.558 11.502 0.00 0.00 H +ATOM 235 H MOL 1 9.400 8.430 13.259 0.00 0.00 H +ATOM 236 O MOL 1 10.342 8.485 13.259 0.00 0.00 O +ATOM 237 H MOL 1 10.517 7.558 13.259 0.00 0.00 H +ATOM 238 H MOL 1 2.820 1.799 5.389 0.00 0.00 H +ATOM 239 O MOL 1 3.762 1.854 5.389 0.00 0.00 O +ATOM 240 H MOL 1 3.937 0.927 5.389 0.00 0.00 H +ATOM 241 H MOL 1 9.302 11.302 5.371 0.00 0.00 H +ATOM 242 O MOL 1 10.244 11.357 5.371 0.00 0.00 O +ATOM 243 H MOL 1 10.419 10.430 5.371 0.00 0.00 H +ATOM 244 H MOL 1 7.076 12.436 12.400 0.00 0.00 H +ATOM 245 O MOL 1 8.017 12.491 12.400 0.00 0.00 O +ATOM 246 H MOL 1 8.192 11.564 12.400 0.00 0.00 H +ATOM 247 H MOL 1 0.564 8.190 0.846 0.00 0.00 H +ATOM 248 O MOL 1 1.505 8.245 0.846 0.00 0.00 O +ATOM 249 H MOL 1 1.680 7.318 0.846 0.00 0.00 H +ATOM 250 H MOL 1 7.010 11.136 9.638 0.00 0.00 H +ATOM 251 O MOL 1 7.952 11.191 9.638 0.00 0.00 O +ATOM 252 H MOL 1 8.127 10.264 9.638 0.00 0.00 H +ATOM 253 H MOL 1 9.268 5.723 3.606 0.00 0.00 H +ATOM 254 O MOL 1 10.209 5.777 3.606 0.00 0.00 O +ATOM 255 H MOL 1 10.384 4.850 3.606 0.00 0.00 H +ATOM 256 H MOL 1 13.390 10.203 4.472 0.00 0.00 H +ATOM 257 O MOL 1 14.332 10.257 4.472 0.00 0.00 O +ATOM 258 H MOL 1 14.507 9.330 4.472 0.00 0.00 H +ATOM 259 H MOL 1 3.876 5.191 11.945 0.00 0.00 H +ATOM 260 O MOL 1 4.818 5.246 11.945 0.00 0.00 O +ATOM 261 H MOL 1 4.993 4.319 11.945 0.00 0.00 H +ATOM 262 H MOL 1 6.226 6.828 11.264 0.00 0.00 H +ATOM 263 O MOL 1 7.167 6.882 11.264 0.00 0.00 O +ATOM 264 H MOL 1 7.342 5.955 11.264 0.00 0.00 H +ATOM 265 H MOL 1 3.202 9.766 3.900 0.00 0.00 H +ATOM 266 O MOL 1 4.143 9.821 3.900 0.00 0.00 O +ATOM 267 H MOL 1 4.318 8.894 3.900 0.00 0.00 H +ATOM 268 H MOL 1 12.942 5.592 4.532 0.00 0.00 H +ATOM 269 O MOL 1 13.884 5.646 4.532 0.00 0.00 O +ATOM 270 H MOL 1 14.059 4.719 4.532 0.00 0.00 H +ATOM 271 H MOL 1 4.341 9.628 9.004 0.00 0.00 H +ATOM 272 O MOL 1 5.282 9.682 9.004 0.00 0.00 O +ATOM 273 H MOL 1 5.458 8.755 9.004 0.00 0.00 H +ATOM 274 H MOL 1 13.274 13.142 3.549 0.00 0.00 H +ATOM 275 O MOL 1 14.216 13.197 3.549 0.00 0.00 O +ATOM 276 H MOL 1 14.391 12.270 3.549 0.00 0.00 H +ATOM 277 H MOL 1 3.276 6.152 7.287 0.00 0.00 H +ATOM 278 O MOL 1 4.217 6.206 7.287 0.00 0.00 O +ATOM 279 H MOL 1 4.392 5.279 7.287 0.00 0.00 H +ATOM 280 H MOL 1 6.608 12.279 4.127 0.00 0.00 H +ATOM 281 O MOL 1 7.550 12.333 4.127 0.00 0.00 O +ATOM 282 H MOL 1 7.725 11.406 4.127 0.00 0.00 H +ATOM 283 H MOL 1 14.089 2.765 8.432 0.00 0.00 H +ATOM 284 O MOL 1 15.031 2.819 8.432 0.00 0.00 O +ATOM 285 H MOL 1 15.206 1.892 8.432 0.00 0.00 H +ATOM 286 H MOL 1 12.247 0.859 8.664 0.00 0.00 H +ATOM 287 O MOL 1 13.188 0.913 8.664 0.00 0.00 O +ATOM 288 H MOL 1 13.363 -0.014 8.664 0.00 0.00 H +ATOM 289 H MOL 1 4.467 13.517 1.951 0.00 0.00 H +ATOM 290 O MOL 1 5.409 13.571 1.951 0.00 0.00 O +ATOM 291 H MOL 1 5.584 12.645 1.951 0.00 0.00 H +ATOM 292 H MOL 1 14.342 0.329 12.432 0.00 0.00 H +ATOM 293 O MOL 1 15.283 0.384 12.432 0.00 0.00 O +ATOM 294 H MOL 1 15.459 -0.543 12.432 0.00 0.00 H +ATOM 295 H MOL 1 11.322 2.305 0.943 0.00 0.00 H +ATOM 296 O MOL 1 12.263 2.360 0.943 0.00 0.00 O +ATOM 297 H MOL 1 12.438 1.433 0.943 0.00 0.00 H +ATOM 298 H MOL 1 7.319 4.026 10.612 0.00 0.00 H +ATOM 299 O MOL 1 8.261 4.081 10.612 0.00 0.00 O +ATOM 300 H MOL 1 8.436 3.154 10.612 0.00 0.00 H +TER +END diff --git a/examples/latte_interface/bomd/coords_1299.pdb b/examples/latte_interface/bomd/coords_1299.pdb new file mode 100644 index 00000000..55d5d1ad --- /dev/null +++ b/examples/latte_interface/bomd/coords_1299.pdb @@ -0,0 +1,1305 @@ +TITLE Built with Packmol +REMARK Packmol generated pdb file +CRYST1 40.230 40.230 40.230 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H HOH 0 24.812 22.184 19.109 1.00 0.00 H +ATOM 2 O HOH 1 24.014 22.044 19.696 1.00 0.00 O +ATOM 3 H HOH 0 23.492 21.337 19.219 1.00 0.00 H +ATOM 4 OW SOL 1 17.915 12.852 12.888 1.00 0.00 O +ATOM 5 HW1 SOL 1 18.247 13.543 12.247 1.00 0.00 H +ATOM 6 HW2 SOL 1 17.565 12.128 12.294 1.00 0.00 H +ATOM 7 OW SOL 2 17.524 28.252 22.152 1.00 0.00 O +ATOM 8 HW1 SOL 2 17.842 29.134 21.806 1.00 0.00 H +ATOM 9 HW2 SOL 2 16.749 28.493 22.736 1.00 0.00 H +ATOM 10 OW SOL 3 18.272 22.452 8.081 1.00 0.00 O +ATOM 11 HW1 SOL 3 18.633 21.922 8.848 1.00 0.00 H +ATOM 12 HW2 SOL 3 17.651 21.814 7.625 1.00 0.00 H +ATOM 13 OW SOL 4 22.430 24.527 31.340 1.00 0.00 O +ATOM 14 HW1 SOL 4 22.675 23.743 31.910 1.00 0.00 H +ATOM 15 HW2 SOL 4 22.090 25.200 31.998 1.00 0.00 H +ATOM 16 OW SOL 5 25.090 23.960 22.405 1.00 0.00 O +ATOM 17 HW1 SOL 5 24.836 23.682 21.479 1.00 0.00 H +ATOM 18 HW2 SOL 5 26.000 23.563 22.529 1.00 0.00 H +ATOM 19 OW SOL 6 24.774 20.640 26.519 1.00 0.00 O +ATOM 20 HW1 SOL 6 24.293 19.797 26.761 1.00 0.00 H +ATOM 21 HW2 SOL 6 24.915 21.092 27.400 1.00 0.00 H +ATOM 22 OW SOL 7 26.990 22.203 21.118 1.00 0.00 O +ATOM 23 HW1 SOL 7 26.249 21.867 21.698 1.00 0.00 H +ATOM 24 HW2 SOL 7 26.681 23.114 20.845 1.00 0.00 H +ATOM 25 OW SOL 8 6.883 20.799 22.990 1.00 0.00 O +ATOM 26 HW1 SOL 8 7.731 20.467 23.403 1.00 0.00 H +ATOM 27 HW2 SOL 8 6.530 21.448 23.664 1.00 0.00 H +ATOM 28 OW SOL 9 22.196 12.513 19.542 1.00 0.00 O +ATOM 29 HW1 SOL 9 21.895 11.768 20.137 1.00 0.00 H +ATOM 30 HW2 SOL 9 22.528 13.206 20.181 1.00 0.00 H +ATOM 31 OW SOL 10 24.367 14.196 27.807 1.00 0.00 O +ATOM 32 HW1 SOL 10 24.759 13.864 26.949 1.00 0.00 H +ATOM 33 HW2 SOL 10 25.039 14.862 28.132 1.00 0.00 H +ATOM 34 OW SOL 11 9.054 23.271 16.103 1.00 0.00 O +ATOM 35 HW1 SOL 11 9.000 23.179 15.109 1.00 0.00 H +ATOM 36 HW2 SOL 11 10.012 23.068 16.307 1.00 0.00 H +ATOM 37 OW SOL 12 13.728 24.315 29.715 1.00 0.00 O +ATOM 38 HW1 SOL 12 14.398 24.828 29.178 1.00 0.00 H +ATOM 39 HW2 SOL 12 13.236 23.780 29.028 1.00 0.00 H +ATOM 40 OW SOL 13 14.471 25.164 21.554 1.00 0.00 O +ATOM 41 HW1 SOL 13 14.885 25.186 22.464 1.00 0.00 H +ATOM 42 HW2 SOL 13 13.759 25.864 21.602 1.00 0.00 H +ATOM 43 OW SOL 14 26.294 31.275 22.228 1.00 0.00 O +ATOM 44 HW1 SOL 14 26.728 31.339 23.126 1.00 0.00 H +ATOM 45 HW2 SOL 14 26.431 30.319 21.968 1.00 0.00 H +ATOM 46 OW SOL 15 26.994 11.521 25.850 1.00 0.00 O +ATOM 47 HW1 SOL 15 26.171 11.436 25.288 1.00 0.00 H +ATOM 48 HW2 SOL 15 27.117 12.509 25.940 1.00 0.00 H +ATOM 49 OW SOL 16 16.539 28.602 27.834 1.00 0.00 O +ATOM 50 HW1 SOL 16 15.693 28.079 27.733 1.00 0.00 H +ATOM 51 HW2 SOL 16 16.972 28.525 26.936 1.00 0.00 H +ATOM 52 OW SOL 17 22.819 23.562 21.747 1.00 0.00 O +ATOM 53 HW1 SOL 17 23.183 24.097 22.509 1.00 0.00 H +ATOM 54 HW2 SOL 17 22.769 22.633 22.114 1.00 0.00 H +ATOM 55 OW SOL 18 19.599 24.838 14.635 1.00 0.00 O +ATOM 56 HW1 SOL 18 20.294 25.205 14.016 1.00 0.00 H +ATOM 57 HW2 SOL 18 18.904 24.470 14.018 1.00 0.00 H +ATOM 58 OW SOL 19 11.460 21.896 29.300 1.00 0.00 O +ATOM 59 HW1 SOL 19 12.202 22.159 29.917 1.00 0.00 H +ATOM 60 HW2 SOL 19 10.878 21.312 29.867 1.00 0.00 H +ATOM 61 OW SOL 20 13.460 8.606 19.737 1.00 0.00 O +ATOM 62 HW1 SOL 20 13.490 8.653 20.735 1.00 0.00 H +ATOM 63 HW2 SOL 20 13.017 7.729 19.555 1.00 0.00 H +ATOM 64 OW SOL 21 26.689 19.633 27.144 1.00 0.00 O +ATOM 65 HW1 SOL 21 25.881 19.410 27.689 1.00 0.00 H +ATOM 66 HW2 SOL 21 27.282 20.115 27.789 1.00 0.00 H +ATOM 67 OW SOL 22 12.680 24.355 15.838 1.00 0.00 O +ATOM 68 HW1 SOL 22 12.330 25.241 16.143 1.00 0.00 H +ATOM 69 HW2 SOL 22 13.173 24.574 14.996 1.00 0.00 H +ATOM 70 OW SOL 23 17.500 25.332 29.830 1.00 0.00 O +ATOM 71 HW1 SOL 23 18.055 26.125 29.579 1.00 0.00 H +ATOM 72 HW2 SOL 23 18.141 24.567 29.772 1.00 0.00 H +ATOM 73 OW SOL 24 24.609 7.817 20.898 1.00 0.00 O +ATOM 74 HW1 SOL 24 25.282 8.251 21.495 1.00 0.00 H +ATOM 75 HW2 SOL 24 23.751 7.908 21.404 1.00 0.00 H +ATOM 76 OW SOL 25 19.438 10.285 16.542 1.00 0.00 O +ATOM 77 HW1 SOL 25 18.832 10.543 15.790 1.00 0.00 H +ATOM 78 HW2 SOL 25 18.857 9.725 17.132 1.00 0.00 H +ATOM 79 OW SOL 26 11.378 19.670 24.247 1.00 0.00 O +ATOM 80 HW1 SOL 26 12.271 19.520 24.670 1.00 0.00 H +ATOM 81 HW2 SOL 26 11.565 20.341 23.530 1.00 0.00 H +ATOM 82 OW SOL 27 19.982 33.490 17.847 1.00 0.00 O +ATOM 83 HW1 SOL 27 20.767 33.113 18.339 1.00 0.00 H +ATOM 84 HW2 SOL 27 19.790 34.344 18.330 1.00 0.00 H +ATOM 85 OW SOL 28 16.937 23.412 19.668 1.00 0.00 O +ATOM 86 HW1 SOL 28 16.821 22.419 19.661 1.00 0.00 H +ATOM 87 HW2 SOL 28 17.719 23.554 20.275 1.00 0.00 H +ATOM 88 OW SOL 29 27.579 22.373 10.254 1.00 0.00 O +ATOM 89 HW1 SOL 29 28.063 21.629 9.795 1.00 0.00 H +ATOM 90 HW2 SOL 29 26.978 22.738 9.543 1.00 0.00 H +ATOM 91 OW SOL 30 12.743 19.748 16.777 1.00 0.00 O +ATOM 92 HW1 SOL 30 12.101 19.822 16.015 1.00 0.00 H +ATOM 93 HW2 SOL 30 13.630 19.635 16.329 1.00 0.00 H +ATOM 94 OW SOL 31 22.687 17.370 21.870 1.00 0.00 O +ATOM 95 HW1 SOL 31 23.080 16.659 22.453 1.00 0.00 H +ATOM 96 HW2 SOL 31 22.590 18.152 22.485 1.00 0.00 H +ATOM 97 OW SOL 32 22.513 10.240 16.651 1.00 0.00 O +ATOM 98 HW1 SOL 32 22.192 10.135 17.592 1.00 0.00 H +ATOM 99 HW2 SOL 32 22.854 11.179 16.622 1.00 0.00 H +ATOM 100 OW SOL 33 10.472 16.762 13.933 1.00 0.00 O +ATOM 101 HW1 SOL 33 9.659 16.888 14.501 1.00 0.00 H +ATOM 102 HW2 SOL 33 10.489 15.777 13.761 1.00 0.00 H +ATOM 103 OW SOL 34 24.723 25.943 21.674 1.00 0.00 O +ATOM 104 HW1 SOL 34 23.754 25.698 21.658 1.00 0.00 H +ATOM 105 HW2 SOL 34 24.933 26.139 20.717 1.00 0.00 H +ATOM 106 OW SOL 35 8.848 23.597 22.834 1.00 0.00 O +ATOM 107 HW1 SOL 35 8.137 23.529 23.534 1.00 0.00 H +ATOM 108 HW2 SOL 35 8.911 22.667 22.471 1.00 0.00 H +ATOM 109 OW SOL 36 25.003 14.221 21.630 1.00 0.00 O +ATOM 110 HW1 SOL 36 25.360 13.898 22.506 1.00 0.00 H +ATOM 111 HW2 SOL 36 25.075 15.216 21.699 1.00 0.00 H +ATOM 112 OW SOL 37 17.024 25.204 21.412 1.00 0.00 O +ATOM 113 HW1 SOL 37 17.045 26.028 20.846 1.00 0.00 H +ATOM 114 HW2 SOL 37 16.331 24.633 20.973 1.00 0.00 H +ATOM 115 OW SOL 38 21.145 21.407 11.963 1.00 0.00 O +ATOM 116 HW1 SOL 38 20.834 22.357 11.979 1.00 0.00 H +ATOM 117 HW2 SOL 38 21.433 21.237 12.905 1.00 0.00 H +ATOM 118 OW SOL 39 22.328 19.648 17.502 1.00 0.00 O +ATOM 119 HW1 SOL 39 21.950 18.759 17.242 1.00 0.00 H +ATOM 120 HW2 SOL 39 22.819 19.945 16.683 1.00 0.00 H +ATOM 121 OW SOL 40 31.232 18.191 16.282 1.00 0.00 O +ATOM 122 HW1 SOL 40 30.255 18.039 16.436 1.00 0.00 H +ATOM 123 HW2 SOL 40 31.500 17.427 15.695 1.00 0.00 H +ATOM 124 OW SOL 41 20.472 22.025 28.044 1.00 0.00 O +ATOM 125 HW1 SOL 41 19.910 21.201 28.114 1.00 0.00 H +ATOM 126 HW2 SOL 41 21.206 21.867 28.705 1.00 0.00 H +ATOM 127 OW SOL 42 29.525 27.024 26.006 1.00 0.00 O +ATOM 128 HW1 SOL 42 29.545 26.084 25.664 1.00 0.00 H +ATOM 129 HW2 SOL 42 30.425 27.384 25.760 1.00 0.00 H +ATOM 130 OW SOL 43 12.572 19.293 19.563 1.00 0.00 O +ATOM 131 HW1 SOL 43 12.235 19.147 18.633 1.00 0.00 H +ATOM 132 HW2 SOL 43 13.127 20.121 19.486 1.00 0.00 H +ATOM 133 OW SOL 44 28.904 25.278 27.929 1.00 0.00 O +ATOM 134 HW1 SOL 44 29.793 25.123 27.500 1.00 0.00 H +ATOM 135 HW2 SOL 44 28.261 25.227 27.165 1.00 0.00 H +ATOM 136 OW SOL 45 18.890 24.136 9.158 1.00 0.00 O +ATOM 137 HW1 SOL 45 18.386 24.659 9.845 1.00 0.00 H +ATOM 138 HW2 SOL 45 19.809 24.063 9.544 1.00 0.00 H +ATOM 139 OW SOL 46 22.411 19.995 11.347 1.00 0.00 O +ATOM 140 HW1 SOL 46 22.844 19.382 10.686 1.00 0.00 H +ATOM 141 HW2 SOL 46 22.765 20.897 11.099 1.00 0.00 H +ATOM 142 OW SOL 47 15.126 24.616 8.500 1.00 0.00 O +ATOM 143 HW1 SOL 47 14.587 24.550 9.339 1.00 0.00 H +ATOM 144 HW2 SOL 47 14.440 24.578 7.774 1.00 0.00 H +ATOM 145 OW SOL 48 19.778 11.195 20.586 1.00 0.00 O +ATOM 146 HW1 SOL 48 19.350 12.051 20.295 1.00 0.00 H +ATOM 147 HW2 SOL 48 20.122 11.403 21.502 1.00 0.00 H +ATOM 148 OW SOL 49 14.611 23.092 15.349 1.00 0.00 O +ATOM 149 HW1 SOL 49 14.685 22.211 14.880 1.00 0.00 H +ATOM 150 HW2 SOL 49 15.054 22.928 16.230 1.00 0.00 H +ATOM 151 OW SOL 50 16.022 14.205 14.111 1.00 0.00 O +ATOM 152 HW1 SOL 50 15.842 15.127 14.455 1.00 0.00 H +ATOM 153 HW2 SOL 50 16.550 14.364 13.276 1.00 0.00 H +ATOM 154 OW SOL 51 30.145 24.475 24.408 1.00 0.00 O +ATOM 155 HW1 SOL 51 30.977 24.710 24.911 1.00 0.00 H +ATOM 156 HW2 SOL 51 29.480 24.281 25.129 1.00 0.00 H +ATOM 157 OW SOL 52 19.974 12.135 30.934 1.00 0.00 O +ATOM 158 HW1 SOL 52 19.765 11.696 31.808 1.00 0.00 H +ATOM 159 HW2 SOL 52 20.496 12.947 31.197 1.00 0.00 H +ATOM 160 OW SOL 53 27.407 10.681 16.793 1.00 0.00 O +ATOM 161 HW1 SOL 53 28.348 10.992 16.659 1.00 0.00 H +ATOM 162 HW2 SOL 53 27.414 9.747 16.436 1.00 0.00 H +ATOM 163 OW SOL 54 20.295 15.208 16.437 1.00 0.00 O +ATOM 164 HW1 SOL 54 20.039 14.270 16.202 1.00 0.00 H +ATOM 165 HW2 SOL 54 20.500 15.626 15.552 1.00 0.00 H +ATOM 166 OW SOL 55 20.140 14.679 26.490 1.00 0.00 O +ATOM 167 HW1 SOL 55 19.541 14.035 26.967 1.00 0.00 H +ATOM 168 HW2 SOL 55 20.592 15.175 27.231 1.00 0.00 H +ATOM 169 OW SOL 56 18.049 18.312 23.379 1.00 0.00 O +ATOM 170 HW1 SOL 56 17.709 18.188 22.447 1.00 0.00 H +ATOM 171 HW2 SOL 56 17.257 18.669 23.874 1.00 0.00 H +ATOM 172 OW SOL 57 23.087 28.689 17.079 1.00 0.00 O +ATOM 173 HW1 SOL 57 22.894 29.416 16.421 1.00 0.00 H +ATOM 174 HW2 SOL 57 22.180 28.392 17.375 1.00 0.00 H +ATOM 175 OW SOL 58 17.652 16.214 32.063 1.00 0.00 O +ATOM 176 HW1 SOL 58 17.465 16.870 31.332 1.00 0.00 H +ATOM 177 HW2 SOL 58 17.266 15.359 31.717 1.00 0.00 H +ATOM 178 OW SOL 59 10.164 21.661 24.153 1.00 0.00 O +ATOM 179 HW1 SOL 59 9.226 21.407 23.917 1.00 0.00 H +ATOM 180 HW2 SOL 59 10.548 21.978 23.286 1.00 0.00 H +ATOM 181 OW SOL 60 20.915 17.894 29.118 1.00 0.00 O +ATOM 182 HW1 SOL 60 20.640 18.563 28.429 1.00 0.00 H +ATOM 183 HW2 SOL 60 21.002 17.043 28.600 1.00 0.00 H +ATOM 184 OW SOL 61 17.367 26.246 23.017 1.00 0.00 O +ATOM 185 HW1 SOL 61 16.659 26.364 23.712 1.00 0.00 H +ATOM 186 HW2 SOL 61 18.116 25.808 23.515 1.00 0.00 H +ATOM 187 OW SOL 62 21.776 22.893 24.986 1.00 0.00 O +ATOM 188 HW1 SOL 62 21.561 22.185 24.313 1.00 0.00 H +ATOM 189 HW2 SOL 62 21.893 23.717 24.431 1.00 0.00 H +ATOM 190 OW SOL 63 25.728 14.610 30.886 1.00 0.00 O +ATOM 191 HW1 SOL 63 26.527 14.773 30.307 1.00 0.00 H +ATOM 192 HW2 SOL 63 25.225 13.898 30.398 1.00 0.00 H +ATOM 193 OW SOL 64 25.135 11.052 12.970 1.00 0.00 O +ATOM 194 HW1 SOL 64 25.032 10.506 12.139 1.00 0.00 H +ATOM 195 HW2 SOL 64 25.610 10.438 13.599 1.00 0.00 H +ATOM 196 OW SOL 65 21.134 31.228 16.691 1.00 0.00 O +ATOM 197 HW1 SOL 65 21.641 31.978 17.115 1.00 0.00 H +ATOM 198 HW2 SOL 65 20.392 31.050 17.337 1.00 0.00 H +ATOM 199 OW SOL 66 15.661 24.773 31.063 1.00 0.00 O +ATOM 200 HW1 SOL 66 15.729 24.124 30.306 1.00 0.00 H +ATOM 201 HW2 SOL 66 15.321 25.607 30.629 1.00 0.00 H +ATOM 202 OW SOL 67 25.005 27.999 10.964 1.00 0.00 O +ATOM 203 HW1 SOL 67 25.289 28.514 10.155 1.00 0.00 H +ATOM 204 HW2 SOL 67 24.617 27.159 10.584 1.00 0.00 H +ATOM 205 OW SOL 68 23.912 25.698 23.933 1.00 0.00 O +ATOM 206 HW1 SOL 68 23.423 25.068 24.535 1.00 0.00 H +ATOM 207 HW2 SOL 68 24.848 25.346 23.932 1.00 0.00 H +ATOM 208 OW SOL 69 7.050 20.594 15.260 1.00 0.00 O +ATOM 209 HW1 SOL 69 6.133 20.372 15.590 1.00 0.00 H +ATOM 210 HW2 SOL 69 7.033 21.590 15.169 1.00 0.00 H +ATOM 211 OW SOL 70 10.707 29.314 23.961 1.00 0.00 O +ATOM 212 HW1 SOL 70 10.092 28.529 24.042 1.00 0.00 H +ATOM 213 HW2 SOL 70 10.103 30.057 23.672 1.00 0.00 H +ATOM 214 OW SOL 71 20.974 26.571 12.738 1.00 0.00 O +ATOM 215 HW1 SOL 71 21.250 26.511 11.779 1.00 0.00 H +ATOM 216 HW2 SOL 71 20.503 27.452 12.792 1.00 0.00 H +ATOM 217 OW SOL 72 19.050 11.882 24.746 1.00 0.00 O +ATOM 218 HW1 SOL 72 18.512 11.125 24.374 1.00 0.00 H +ATOM 219 HW2 SOL 72 19.945 11.769 24.315 1.00 0.00 H +ATOM 220 OW SOL 73 16.829 19.778 32.330 1.00 0.00 O +ATOM 221 HW1 SOL 73 16.123 20.115 32.953 1.00 0.00 H +ATOM 222 HW2 SOL 73 17.160 20.606 31.878 1.00 0.00 H +ATOM 223 OW SOL 74 27.194 11.819 10.655 1.00 0.00 O +ATOM 224 HW1 SOL 74 27.283 11.033 11.266 1.00 0.00 H +ATOM 225 HW2 SOL 74 26.907 12.560 11.262 1.00 0.00 H +ATOM 226 OW SOL 75 9.143 26.922 18.015 1.00 0.00 O +ATOM 227 HW1 SOL 75 9.732 26.265 18.486 1.00 0.00 H +ATOM 228 HW2 SOL 75 8.240 26.494 18.047 1.00 0.00 H +ATOM 229 OW SOL 76 24.798 18.634 30.721 1.00 0.00 O +ATOM 230 HW1 SOL 76 24.248 18.074 30.101 1.00 0.00 H +ATOM 231 HW2 SOL 76 25.641 18.795 30.208 1.00 0.00 H +ATOM 232 OW SOL 77 19.713 11.078 9.455 1.00 0.00 O +ATOM 233 HW1 SOL 77 19.886 10.367 10.137 1.00 0.00 H +ATOM 234 HW2 SOL 77 19.629 11.912 10.000 1.00 0.00 H +ATOM 235 OW SOL 78 19.949 16.434 18.234 1.00 0.00 O +ATOM 236 HW1 SOL 78 20.849 16.785 17.978 1.00 0.00 H +ATOM 237 HW2 SOL 78 19.360 16.720 17.479 1.00 0.00 H +ATOM 238 OW SOL 79 26.100 20.094 24.860 1.00 0.00 O +ATOM 239 HW1 SOL 79 25.929 20.125 23.875 1.00 0.00 H +ATOM 240 HW2 SOL 79 27.079 19.902 24.923 1.00 0.00 H +ATOM 241 OW SOL 80 28.245 23.176 16.401 1.00 0.00 O +ATOM 242 HW1 SOL 80 29.089 23.075 16.928 1.00 0.00 H +ATOM 243 HW2 SOL 80 27.898 22.241 16.330 1.00 0.00 H +ATOM 244 OW SOL 81 23.429 7.658 15.115 1.00 0.00 O +ATOM 245 HW1 SOL 81 23.809 7.098 14.379 1.00 0.00 H +ATOM 246 HW2 SOL 81 22.872 8.334 14.633 1.00 0.00 H +ATOM 247 OW SOL 82 10.552 26.955 16.715 1.00 0.00 O +ATOM 248 HW1 SOL 82 10.884 27.105 15.784 1.00 0.00 H +ATOM 249 HW2 SOL 82 10.537 27.873 17.111 1.00 0.00 H +ATOM 250 OW SOL 83 16.927 19.868 15.041 1.00 0.00 O +ATOM 251 HW1 SOL 83 17.297 20.069 14.134 1.00 0.00 H +ATOM 252 HW2 SOL 83 17.447 19.066 15.335 1.00 0.00 H +ATOM 253 OW SOL 84 13.998 26.748 24.005 1.00 0.00 O +ATOM 254 HW1 SOL 84 13.596 25.972 23.519 1.00 0.00 H +ATOM 255 HW2 SOL 84 13.297 27.458 23.937 1.00 0.00 H +ATOM 256 OW SOL 85 14.352 31.295 25.838 1.00 0.00 O +ATOM 257 HW1 SOL 85 13.403 31.109 25.586 1.00 0.00 H +ATOM 258 HW2 SOL 85 14.735 31.719 25.018 1.00 0.00 H +ATOM 259 OW SOL 86 25.245 18.847 22.053 1.00 0.00 O +ATOM 260 HW1 SOL 86 24.739 19.112 22.874 1.00 0.00 H +ATOM 261 HW2 SOL 86 24.714 18.083 21.686 1.00 0.00 H +ATOM 262 OW SOL 87 18.110 19.707 19.148 1.00 0.00 O +ATOM 263 HW1 SOL 87 18.008 20.702 19.124 1.00 0.00 H +ATOM 264 HW2 SOL 87 17.670 19.405 18.303 1.00 0.00 H +ATOM 265 OW SOL 88 18.407 29.100 15.428 1.00 0.00 O +ATOM 266 HW1 SOL 88 17.629 28.693 15.907 1.00 0.00 H +ATOM 267 HW2 SOL 88 18.057 29.264 14.506 1.00 0.00 H +ATOM 268 OW SOL 89 21.496 27.940 30.924 1.00 0.00 O +ATOM 269 HW1 SOL 89 22.219 28.126 31.589 1.00 0.00 H +ATOM 270 HW2 SOL 89 21.009 27.160 31.317 1.00 0.00 H +ATOM 271 OW SOL 90 21.396 23.151 19.398 1.00 0.00 O +ATOM 272 HW1 SOL 90 22.203 22.959 18.839 1.00 0.00 H +ATOM 273 HW2 SOL 90 21.351 24.150 19.414 1.00 0.00 H +ATOM 274 OW SOL 91 32.625 27.206 21.159 1.00 0.00 O +ATOM 275 HW1 SOL 91 32.437 26.355 21.649 1.00 0.00 H +ATOM 276 HW2 SOL 91 31.757 27.700 21.202 1.00 0.00 H +ATOM 277 OW SOL 92 28.432 18.158 21.287 1.00 0.00 O +ATOM 278 HW1 SOL 92 28.045 18.046 20.373 1.00 0.00 H +ATOM 279 HW2 SOL 92 27.657 17.989 21.895 1.00 0.00 H +ATOM 280 OW SOL 93 21.854 13.532 15.062 1.00 0.00 O +ATOM 281 HW1 SOL 93 22.622 14.072 15.406 1.00 0.00 H +ATOM 282 HW2 SOL 93 21.496 13.083 15.881 1.00 0.00 H +ATOM 283 OW SOL 94 24.782 18.353 11.187 1.00 0.00 O +ATOM 284 HW1 SOL 94 25.623 17.860 10.966 1.00 0.00 H +ATOM 285 HW2 SOL 94 24.721 19.048 10.471 1.00 0.00 H +ATOM 286 OW SOL 95 18.737 27.913 27.854 1.00 0.00 O +ATOM 287 HW1 SOL 95 19.078 27.134 28.380 1.00 0.00 H +ATOM 288 HW2 SOL 95 18.398 28.541 28.555 1.00 0.00 H +ATOM 289 OW SOL 96 18.869 14.640 29.839 1.00 0.00 O +ATOM 290 HW1 SOL 96 17.889 14.819 29.925 1.00 0.00 H +ATOM 291 HW2 SOL 96 19.162 14.476 30.781 1.00 0.00 H +ATOM 292 OW SOL 97 15.633 29.145 19.667 1.00 0.00 O +ATOM 293 HW1 SOL 97 16.374 28.912 20.297 1.00 0.00 H +ATOM 294 HW2 SOL 97 14.874 29.383 20.273 1.00 0.00 H +ATOM 295 OW SOL 98 17.231 13.661 27.274 1.00 0.00 O +ATOM 296 HW1 SOL 98 17.386 14.182 28.113 1.00 0.00 H +ATOM 297 HW2 SOL 98 17.027 12.739 27.603 1.00 0.00 H +ATOM 298 OW SOL 99 22.474 9.875 11.065 1.00 0.00 O +ATOM 299 HW1 SOL 99 22.471 10.847 10.828 1.00 0.00 H +ATOM 300 HW2 SOL 99 23.197 9.495 10.488 1.00 0.00 H +ATOM 301 OW SOL 100 9.546 17.626 27.369 1.00 0.00 O +ATOM 302 HW1 SOL 100 9.197 18.507 27.050 1.00 0.00 H +ATOM 303 HW2 SOL 100 9.858 17.179 26.530 1.00 0.00 H +ATOM 304 OW SOL 101 29.435 20.599 25.289 1.00 0.00 O +ATOM 305 HW1 SOL 101 29.100 21.122 24.506 1.00 0.00 H +ATOM 306 HW2 SOL 101 29.952 19.852 24.871 1.00 0.00 H +ATOM 307 OW SOL 102 16.859 24.623 17.953 1.00 0.00 O +ATOM 308 HW1 SOL 102 16.278 24.398 17.171 1.00 0.00 H +ATOM 309 HW2 SOL 102 17.749 24.814 17.538 1.00 0.00 H +ATOM 310 OW SOL 103 22.411 17.494 8.922 1.00 0.00 O +ATOM 311 HW1 SOL 103 22.525 17.755 7.964 1.00 0.00 H +ATOM 312 HW2 SOL 103 23.034 16.721 9.033 1.00 0.00 H +ATOM 313 OW SOL 104 27.718 17.918 18.028 1.00 0.00 O +ATOM 314 HW1 SOL 104 27.794 18.719 18.621 1.00 0.00 H +ATOM 315 HW2 SOL 104 26.973 17.390 18.437 1.00 0.00 H +ATOM 316 OW SOL 105 19.428 28.867 22.791 1.00 0.00 O +ATOM 317 HW1 SOL 105 20.268 29.090 23.285 1.00 0.00 H +ATOM 318 HW2 SOL 105 18.738 28.811 23.513 1.00 0.00 H +ATOM 319 OW SOL 106 10.198 24.333 21.376 1.00 0.00 O +ATOM 320 HW1 SOL 106 10.435 23.555 21.958 1.00 0.00 H +ATOM 321 HW2 SOL 106 10.262 25.117 21.992 1.00 0.00 H +ATOM 322 OW SOL 107 22.196 18.465 31.449 1.00 0.00 O +ATOM 323 HW1 SOL 107 22.006 17.752 30.774 1.00 0.00 H +ATOM 324 HW2 SOL 107 22.312 19.289 30.895 1.00 0.00 H +ATOM 325 OW SOL 108 19.177 16.695 28.844 1.00 0.00 O +ATOM 326 HW1 SOL 108 18.541 17.348 29.254 1.00 0.00 H +ATOM 327 HW2 SOL 108 18.616 16.205 28.178 1.00 0.00 H +ATOM 328 OW SOL 109 14.256 13.056 21.586 1.00 0.00 O +ATOM 329 HW1 SOL 109 14.417 12.261 21.002 1.00 0.00 H +ATOM 330 HW2 SOL 109 13.308 13.307 21.387 1.00 0.00 H +ATOM 331 OW SOL 110 19.769 17.841 19.874 1.00 0.00 O +ATOM 332 HW1 SOL 110 20.206 17.669 20.757 1.00 0.00 H +ATOM 333 HW2 SOL 110 18.942 18.349 20.116 1.00 0.00 H +ATOM 334 OW SOL 111 19.177 24.021 24.409 1.00 0.00 O +ATOM 335 HW1 SOL 111 18.930 24.860 24.895 1.00 0.00 H +ATOM 336 HW2 SOL 111 19.348 23.365 25.144 1.00 0.00 H +ATOM 337 OW SOL 112 13.128 19.682 21.718 1.00 0.00 O +ATOM 338 HW1 SOL 112 12.916 20.560 21.288 1.00 0.00 H +ATOM 339 HW2 SOL 112 13.991 19.413 21.292 1.00 0.00 H +ATOM 340 OW SOL 113 24.265 10.766 24.493 1.00 0.00 O +ATOM 341 HW1 SOL 113 24.149 11.305 25.328 1.00 0.00 H +ATOM 342 HW2 SOL 113 24.889 10.035 24.769 1.00 0.00 H +ATOM 343 OW SOL 114 15.224 12.544 26.191 1.00 0.00 O +ATOM 344 HW1 SOL 114 14.815 12.639 25.284 1.00 0.00 H +ATOM 345 HW2 SOL 114 15.905 11.822 26.067 1.00 0.00 H +ATOM 346 OW SOL 115 16.171 28.128 25.166 1.00 0.00 O +ATOM 347 HW1 SOL 115 15.398 28.548 25.641 1.00 0.00 H +ATOM 348 HW2 SOL 115 16.066 27.153 25.360 1.00 0.00 H +ATOM 349 OW SOL 116 16.179 7.973 18.838 1.00 0.00 O +ATOM 350 HW1 SOL 116 15.811 8.610 19.516 1.00 0.00 H +ATOM 351 HW2 SOL 116 17.002 7.611 19.277 1.00 0.00 H +ATOM 352 OW SOL 117 14.860 10.741 22.956 1.00 0.00 O +ATOM 353 HW1 SOL 117 14.672 10.505 22.002 1.00 0.00 H +ATOM 354 HW2 SOL 117 14.057 11.269 23.231 1.00 0.00 H +ATOM 355 OW SOL 118 20.264 22.364 7.812 1.00 0.00 O +ATOM 356 HW1 SOL 118 20.097 22.151 6.850 1.00 0.00 H +ATOM 357 HW2 SOL 118 21.123 21.893 8.013 1.00 0.00 H +ATOM 358 OW SOL 119 14.432 13.841 28.501 1.00 0.00 O +ATOM 359 HW1 SOL 119 14.895 13.802 27.616 1.00 0.00 H +ATOM 360 HW2 SOL 119 13.754 13.108 28.445 1.00 0.00 H +ATOM 361 OW SOL 120 23.949 28.612 28.421 1.00 0.00 O +ATOM 362 HW1 SOL 120 23.700 29.051 29.285 1.00 0.00 H +ATOM 363 HW2 SOL 120 23.114 28.673 27.876 1.00 0.00 H +ATOM 364 OW SOL 121 24.860 26.234 15.593 1.00 0.00 O +ATOM 365 HW1 SOL 121 24.021 26.709 15.327 1.00 0.00 H +ATOM 366 HW2 SOL 121 24.678 25.941 16.531 1.00 0.00 H +ATOM 367 OW SOL 122 13.994 20.898 31.066 1.00 0.00 O +ATOM 368 HW1 SOL 122 14.720 21.484 30.705 1.00 0.00 H +ATOM 369 HW2 SOL 122 14.403 20.493 31.884 1.00 0.00 H +ATOM 370 OW SOL 123 19.763 31.059 19.445 1.00 0.00 O +ATOM 371 HW1 SOL 123 18.818 31.118 19.767 1.00 0.00 H +ATOM 372 HW2 SOL 123 20.274 30.793 20.262 1.00 0.00 H +ATOM 373 OW SOL 124 15.319 22.439 27.337 1.00 0.00 O +ATOM 374 HW1 SOL 124 15.956 23.111 27.716 1.00 0.00 H +ATOM 375 HW2 SOL 124 14.687 22.262 28.091 1.00 0.00 H +ATOM 376 OW SOL 125 22.320 32.061 22.179 1.00 0.00 O +ATOM 377 HW1 SOL 125 22.491 31.137 21.839 1.00 0.00 H +ATOM 378 HW2 SOL 125 22.019 32.560 21.367 1.00 0.00 H +ATOM 379 OW SOL 126 27.110 12.879 27.942 1.00 0.00 O +ATOM 380 HW1 SOL 126 26.163 12.568 27.865 1.00 0.00 H +ATOM 381 HW2 SOL 126 27.090 13.507 28.719 1.00 0.00 H +ATOM 382 OW SOL 127 9.308 20.552 15.865 1.00 0.00 O +ATOM 383 HW1 SOL 127 8.830 21.419 15.729 1.00 0.00 H +ATOM 384 HW2 SOL 127 9.870 20.716 16.675 1.00 0.00 H +ATOM 385 OW SOL 128 8.347 18.938 14.159 1.00 0.00 O +ATOM 386 HW1 SOL 128 9.293 18.804 13.864 1.00 0.00 H +ATOM 387 HW2 SOL 128 8.389 18.811 15.149 1.00 0.00 H +ATOM 388 OW SOL 129 24.213 29.125 21.625 1.00 0.00 O +ATOM 389 HW1 SOL 129 23.525 29.555 21.040 1.00 0.00 H +ATOM 390 HW2 SOL 129 25.014 29.053 21.031 1.00 0.00 H +ATOM 391 OW SOL 130 15.833 23.752 32.917 1.00 0.00 O +ATOM 392 HW1 SOL 130 14.936 24.157 32.743 1.00 0.00 H +ATOM 393 HW2 SOL 130 15.904 23.030 32.229 1.00 0.00 H +ATOM 394 OW SOL 131 16.075 23.397 13.754 1.00 0.00 O +ATOM 395 HW1 SOL 131 16.295 24.212 14.289 1.00 0.00 H +ATOM 396 HW2 SOL 131 16.944 22.904 13.705 1.00 0.00 H +ATOM 397 OW SOL 132 20.326 20.875 18.699 1.00 0.00 O +ATOM 398 HW1 SOL 132 20.765 21.712 18.372 1.00 0.00 H +ATOM 399 HW2 SOL 132 20.345 20.271 17.903 1.00 0.00 H +ATOM 400 OW SOL 133 9.929 15.192 16.898 1.00 0.00 O +ATOM 401 HW1 SOL 133 10.630 15.898 16.998 1.00 0.00 H +ATOM 402 HW2 SOL 133 9.460 15.197 17.781 1.00 0.00 H +ATOM 403 OW SOL 134 16.787 20.325 25.209 1.00 0.00 O +ATOM 404 HW1 SOL 134 16.624 20.233 26.192 1.00 0.00 H +ATOM 405 HW2 SOL 134 17.637 20.849 25.159 1.00 0.00 H +ATOM 406 OW SOL 135 17.520 21.373 23.048 1.00 0.00 O +ATOM 407 HW1 SOL 135 16.601 21.519 23.412 1.00 0.00 H +ATOM 408 HW2 SOL 135 17.589 22.039 22.305 1.00 0.00 H +ATOM 409 OW SOL 136 23.555 18.200 32.700 1.00 0.00 O +ATOM 410 HW1 SOL 136 23.865 19.126 32.915 1.00 0.00 H +ATOM 411 HW2 SOL 136 23.912 17.651 33.456 1.00 0.00 H +ATOM 412 OW SOL 137 23.805 17.377 24.654 1.00 0.00 O +ATOM 413 HW1 SOL 137 22.966 16.841 24.563 1.00 0.00 H +ATOM 414 HW2 SOL 137 24.198 17.057 25.515 1.00 0.00 H +ATOM 415 OW SOL 138 26.351 32.443 20.268 1.00 0.00 O +ATOM 416 HW1 SOL 138 25.929 32.467 19.362 1.00 0.00 H +ATOM 417 HW2 SOL 138 26.686 31.505 20.348 1.00 0.00 H +ATOM 418 OW SOL 139 29.387 20.828 17.230 1.00 0.00 O +ATOM 419 HW1 SOL 139 28.756 20.608 17.974 1.00 0.00 H +ATOM 420 HW2 SOL 139 29.627 19.934 16.852 1.00 0.00 H +ATOM 421 OW SOL 140 14.191 23.512 23.343 1.00 0.00 O +ATOM 422 HW1 SOL 140 14.176 23.411 22.348 1.00 0.00 H +ATOM 423 HW2 SOL 140 14.034 22.582 23.676 1.00 0.00 H +ATOM 424 OW SOL 141 15.756 15.625 22.699 1.00 0.00 O +ATOM 425 HW1 SOL 141 15.667 16.593 22.933 1.00 0.00 H +ATOM 426 HW2 SOL 141 15.942 15.186 23.577 1.00 0.00 H +ATOM 427 OW SOL 142 20.510 13.333 11.927 1.00 0.00 O +ATOM 428 HW1 SOL 142 20.283 14.306 11.925 1.00 0.00 H +ATOM 429 HW2 SOL 142 20.679 13.131 12.892 1.00 0.00 H +ATOM 430 OW SOL 143 24.585 21.862 22.891 1.00 0.00 O +ATOM 431 HW1 SOL 143 24.215 21.242 23.583 1.00 0.00 H +ATOM 432 HW2 SOL 143 24.284 21.457 22.027 1.00 0.00 H +ATOM 433 OW SOL 144 19.090 26.889 31.259 1.00 0.00 O +ATOM 434 HW1 SOL 144 18.787 27.543 30.565 1.00 0.00 H +ATOM 435 HW2 SOL 144 19.301 27.464 32.049 1.00 0.00 H +ATOM 436 OW SOL 145 7.500 15.159 18.426 1.00 0.00 O +ATOM 437 HW1 SOL 145 8.026 14.423 18.852 1.00 0.00 H +ATOM 438 HW2 SOL 145 7.359 15.810 19.171 1.00 0.00 H +ATOM 439 OW SOL 146 27.618 20.029 10.797 1.00 0.00 O +ATOM 440 HW1 SOL 146 28.084 19.652 9.998 1.00 0.00 H +ATOM 441 HW2 SOL 146 26.728 19.574 10.788 1.00 0.00 H +ATOM 442 OW SOL 147 11.282 12.159 12.611 1.00 0.00 O +ATOM 443 HW1 SOL 147 11.736 11.951 13.478 1.00 0.00 H +ATOM 444 HW2 SOL 147 10.338 11.869 12.764 1.00 0.00 H +ATOM 445 OW SOL 148 15.008 16.634 8.329 1.00 0.00 O +ATOM 446 HW1 SOL 148 14.565 17.240 8.990 1.00 0.00 H +ATOM 447 HW2 SOL 148 14.744 17.017 7.444 1.00 0.00 H +ATOM 448 OW SOL 149 29.329 17.460 13.545 1.00 0.00 O +ATOM 449 HW1 SOL 149 29.799 16.662 13.921 1.00 0.00 H +ATOM 450 HW2 SOL 149 29.197 18.052 14.340 1.00 0.00 H +ATOM 451 OW SOL 150 11.143 29.847 21.994 1.00 0.00 O +ATOM 452 HW1 SOL 150 11.288 29.066 21.386 1.00 0.00 H +ATOM 453 HW2 SOL 150 11.125 30.629 21.372 1.00 0.00 H +ATOM 454 OW SOL 151 12.115 21.477 18.277 1.00 0.00 O +ATOM 455 HW1 SOL 151 13.049 21.751 18.052 1.00 0.00 H +ATOM 456 HW2 SOL 151 11.688 21.338 17.383 1.00 0.00 H +ATOM 457 OW SOL 152 22.610 13.864 17.470 1.00 0.00 O +ATOM 458 HW1 SOL 152 22.705 12.875 17.359 1.00 0.00 H +ATOM 459 HW2 SOL 152 22.548 13.985 18.461 1.00 0.00 H +ATOM 460 OW SOL 153 29.100 16.537 16.520 1.00 0.00 O +ATOM 461 HW1 SOL 153 28.138 16.665 16.280 1.00 0.00 H +ATOM 462 HW2 SOL 153 29.337 15.667 16.089 1.00 0.00 H +ATOM 463 OW SOL 154 12.381 21.642 14.486 1.00 0.00 O +ATOM 464 HW1 SOL 154 13.077 20.974 14.750 1.00 0.00 H +ATOM 465 HW2 SOL 154 11.884 21.814 15.337 1.00 0.00 H +ATOM 466 OW SOL 155 31.757 13.163 21.010 1.00 0.00 O +ATOM 467 HW1 SOL 155 31.139 13.597 21.665 1.00 0.00 H +ATOM 468 HW2 SOL 155 32.466 12.758 21.587 1.00 0.00 H +ATOM 469 OW SOL 156 21.536 18.257 25.616 1.00 0.00 O +ATOM 470 HW1 SOL 156 21.932 18.565 26.481 1.00 0.00 H +ATOM 471 HW2 SOL 156 22.086 18.726 24.925 1.00 0.00 H +ATOM 472 OW SOL 157 20.543 27.375 25.907 1.00 0.00 O +ATOM 473 HW1 SOL 157 19.895 26.941 26.533 1.00 0.00 H +ATOM 474 HW2 SOL 157 21.169 27.861 26.515 1.00 0.00 H +ATOM 475 OW SOL 158 13.721 27.318 16.382 1.00 0.00 O +ATOM 476 HW1 SOL 158 12.766 27.561 16.555 1.00 0.00 H +ATOM 477 HW2 SOL 158 14.081 27.115 17.292 1.00 0.00 H +ATOM 478 OW SOL 159 11.109 14.336 28.727 1.00 0.00 O +ATOM 479 HW1 SOL 159 10.922 15.263 29.051 1.00 0.00 H +ATOM 480 HW2 SOL 159 11.994 14.116 29.138 1.00 0.00 H +ATOM 481 OW SOL 160 7.998 25.909 14.509 1.00 0.00 O +ATOM 482 HW1 SOL 160 7.826 25.064 14.002 1.00 0.00 H +ATOM 483 HW2 SOL 160 8.506 26.475 13.860 1.00 0.00 H +ATOM 484 OW SOL 161 25.404 24.209 13.944 1.00 0.00 O +ATOM 485 HW1 SOL 161 25.354 23.381 14.502 1.00 0.00 H +ATOM 486 HW2 SOL 161 26.173 24.712 14.336 1.00 0.00 H +ATOM 487 OW SOL 162 24.844 25.891 26.881 1.00 0.00 O +ATOM 488 HW1 SOL 162 25.424 25.089 27.018 1.00 0.00 H +ATOM 489 HW2 SOL 162 24.491 25.772 25.953 1.00 0.00 H +ATOM 490 OW SOL 163 14.619 20.558 23.171 1.00 0.00 O +ATOM 491 HW1 SOL 163 15.041 20.548 24.077 1.00 0.00 H +ATOM 492 HW2 SOL 163 13.641 20.481 23.366 1.00 0.00 H +ATOM 493 OW SOL 164 27.083 10.805 27.618 1.00 0.00 O +ATOM 494 HW1 SOL 164 27.958 10.356 27.439 1.00 0.00 H +ATOM 495 HW2 SOL 164 26.964 10.702 28.606 1.00 0.00 H +ATOM 496 OW SOL 165 23.957 28.645 23.912 1.00 0.00 O +ATOM 497 HW1 SOL 165 23.636 27.724 23.693 1.00 0.00 H +ATOM 498 HW2 SOL 165 24.334 28.551 24.833 1.00 0.00 H +ATOM 499 OW SOL 166 21.857 28.095 24.745 1.00 0.00 O +ATOM 500 HW1 SOL 166 21.651 27.780 23.818 1.00 0.00 H +ATOM 501 HW2 SOL 166 22.393 27.346 25.134 1.00 0.00 H +ATOM 502 OW SOL 167 14.267 8.489 17.721 1.00 0.00 O +ATOM 503 HW1 SOL 167 14.806 9.323 17.839 1.00 0.00 H +ATOM 504 HW2 SOL 167 14.352 8.289 16.745 1.00 0.00 H +ATOM 505 OW SOL 168 15.230 32.590 23.368 1.00 0.00 O +ATOM 506 HW1 SOL 168 15.697 33.435 23.630 1.00 0.00 H +ATOM 507 HW2 SOL 168 15.330 32.564 22.374 1.00 0.00 H +ATOM 508 OW SOL 169 20.692 18.024 12.789 1.00 0.00 O +ATOM 509 HW1 SOL 169 20.383 17.682 13.676 1.00 0.00 H +ATOM 510 HW2 SOL 169 21.344 17.331 12.483 1.00 0.00 H +ATOM 511 OW SOL 170 20.941 14.283 32.482 1.00 0.00 O +ATOM 512 HW1 SOL 170 20.807 15.094 31.913 1.00 0.00 H +ATOM 513 HW2 SOL 170 21.798 13.896 32.144 1.00 0.00 H +ATOM 514 OW SOL 171 20.572 24.087 21.759 1.00 0.00 O +ATOM 515 HW1 SOL 171 20.177 24.703 21.078 1.00 0.00 H +ATOM 516 HW2 SOL 171 21.047 23.401 21.209 1.00 0.00 H +ATOM 517 OW SOL 172 27.011 21.983 12.689 1.00 0.00 O +ATOM 518 HW1 SOL 172 26.589 21.796 13.576 1.00 0.00 H +ATOM 519 HW2 SOL 172 27.502 21.138 12.478 1.00 0.00 H +ATOM 520 OW SOL 173 27.873 21.492 26.173 1.00 0.00 O +ATOM 521 HW1 SOL 173 28.092 21.918 27.051 1.00 0.00 H +ATOM 522 HW2 SOL 173 26.908 21.715 26.036 1.00 0.00 H +ATOM 523 OW SOL 174 18.801 23.348 22.703 1.00 0.00 O +ATOM 524 HW1 SOL 174 18.700 24.180 22.157 1.00 0.00 H +ATOM 525 HW2 SOL 174 19.279 22.720 22.089 1.00 0.00 H +ATOM 526 OW SOL 175 28.842 13.423 18.022 1.00 0.00 O +ATOM 527 HW1 SOL 175 28.740 12.648 18.646 1.00 0.00 H +ATOM 528 HW2 SOL 175 28.519 14.202 18.559 1.00 0.00 H +ATOM 529 OW SOL 176 25.404 27.238 13.894 1.00 0.00 O +ATOM 530 HW1 SOL 176 25.057 28.141 13.642 1.00 0.00 H +ATOM 531 HW2 SOL 176 25.068 26.644 13.164 1.00 0.00 H +ATOM 532 OW SOL 177 13.648 31.004 20.523 1.00 0.00 O +ATOM 533 HW1 SOL 177 14.154 31.859 20.403 1.00 0.00 H +ATOM 534 HW2 SOL 177 13.311 30.798 19.605 1.00 0.00 H +ATOM 535 OW SOL 178 14.229 17.416 17.143 1.00 0.00 O +ATOM 536 HW1 SOL 178 13.948 16.941 16.310 1.00 0.00 H +ATOM 537 HW2 SOL 178 15.227 17.369 17.117 1.00 0.00 H +ATOM 538 OW SOL 179 15.646 10.903 29.696 1.00 0.00 O +ATOM 539 HW1 SOL 179 16.138 11.535 29.097 1.00 0.00 H +ATOM 540 HW2 SOL 179 16.141 10.966 30.562 1.00 0.00 H +ATOM 541 OW SOL 180 19.621 22.063 14.117 1.00 0.00 O +ATOM 542 HW1 SOL 180 19.137 22.720 14.695 1.00 0.00 H +ATOM 543 HW2 SOL 180 19.979 21.395 14.768 1.00 0.00 H +ATOM 544 OW SOL 181 30.397 26.314 19.886 1.00 0.00 O +ATOM 545 HW1 SOL 181 30.779 26.155 20.796 1.00 0.00 H +ATOM 546 HW2 SOL 181 30.028 25.421 19.626 1.00 0.00 H +ATOM 547 OW SOL 182 19.674 13.424 22.478 1.00 0.00 O +ATOM 548 HW1 SOL 182 18.963 12.986 21.929 1.00 0.00 H +ATOM 549 HW2 SOL 182 20.211 13.934 21.806 1.00 0.00 H +ATOM 550 OW SOL 183 18.668 14.883 20.010 1.00 0.00 O +ATOM 551 HW1 SOL 183 18.273 14.187 20.610 1.00 0.00 H +ATOM 552 HW2 SOL 183 19.045 15.557 20.645 1.00 0.00 H +ATOM 553 OW SOL 184 17.034 29.023 9.488 1.00 0.00 O +ATOM 554 HW1 SOL 184 17.506 29.166 10.358 1.00 0.00 H +ATOM 555 HW2 SOL 184 17.634 28.392 8.995 1.00 0.00 H +ATOM 556 OW SOL 185 22.961 20.786 25.713 1.00 0.00 O +ATOM 557 HW1 SOL 185 22.731 20.546 24.770 1.00 0.00 H +ATOM 558 HW2 SOL 185 22.071 20.838 26.166 1.00 0.00 H +ATOM 559 OW SOL 186 26.286 17.329 31.213 1.00 0.00 O +ATOM 560 HW1 SOL 186 26.404 17.825 32.073 1.00 0.00 H +ATOM 561 HW2 SOL 186 26.241 16.371 31.498 1.00 0.00 H +ATOM 562 OW SOL 187 27.580 14.914 14.672 1.00 0.00 O +ATOM 563 HW1 SOL 187 27.811 14.051 15.121 1.00 0.00 H +ATOM 564 HW2 SOL 187 27.719 14.720 13.701 1.00 0.00 H +ATOM 565 OW SOL 188 23.031 33.085 25.667 1.00 0.00 O +ATOM 566 HW1 SOL 188 23.825 32.541 25.398 1.00 0.00 H +ATOM 567 HW2 SOL 188 22.449 33.071 24.854 1.00 0.00 H +ATOM 568 OW SOL 189 15.597 15.370 30.674 1.00 0.00 O +ATOM 569 HW1 SOL 189 15.625 16.152 31.297 1.00 0.00 H +ATOM 570 HW2 SOL 189 15.518 14.583 31.286 1.00 0.00 H +ATOM 571 OW SOL 190 16.883 26.648 31.638 1.00 0.00 O +ATOM 572 HW1 SOL 190 16.297 26.276 32.357 1.00 0.00 H +ATOM 573 HW2 SOL 190 16.832 27.637 31.780 1.00 0.00 H +ATOM 574 OW SOL 191 19.861 24.244 32.586 1.00 0.00 O +ATOM 575 HW1 SOL 191 19.950 23.992 31.623 1.00 0.00 H +ATOM 576 HW2 SOL 191 20.144 25.202 32.606 1.00 0.00 H +ATOM 577 OW SOL 192 15.257 9.758 26.764 1.00 0.00 O +ATOM 578 HW1 SOL 192 14.827 10.581 27.136 1.00 0.00 H +ATOM 579 HW2 SOL 192 16.212 10.027 26.639 1.00 0.00 H +ATOM 580 OW SOL 193 21.738 19.826 33.281 1.00 0.00 O +ATOM 581 HW1 SOL 193 22.076 20.323 32.483 1.00 0.00 H +ATOM 582 HW2 SOL 193 20.856 20.258 33.472 1.00 0.00 H +ATOM 583 OW SOL 194 10.469 18.366 28.899 1.00 0.00 O +ATOM 584 HW1 SOL 194 11.297 18.486 28.352 1.00 0.00 H +ATOM 585 HW2 SOL 194 10.007 19.250 28.826 1.00 0.00 H +ATOM 586 OW SOL 195 19.058 31.288 28.229 1.00 0.00 O +ATOM 587 HW1 SOL 195 18.137 31.553 28.515 1.00 0.00 H +ATOM 588 HW2 SOL 195 19.157 31.712 27.329 1.00 0.00 H +ATOM 589 OW SOL 196 15.716 28.774 16.471 1.00 0.00 O +ATOM 590 HW1 SOL 196 15.871 28.372 17.373 1.00 0.00 H +ATOM 591 HW2 SOL 196 14.924 29.367 16.610 1.00 0.00 H +ATOM 592 OW SOL 197 15.165 21.070 10.861 1.00 0.00 O +ATOM 593 HW1 SOL 197 14.773 20.723 11.713 1.00 0.00 H +ATOM 594 HW2 SOL 197 14.363 21.299 10.309 1.00 0.00 H +ATOM 595 OW SOL 198 18.682 30.296 17.929 1.00 0.00 O +ATOM 596 HW1 SOL 198 18.616 30.245 16.933 1.00 0.00 H +ATOM 597 HW2 SOL 198 19.420 29.658 18.149 1.00 0.00 H +ATOM 598 OW SOL 199 25.446 15.251 13.605 1.00 0.00 O +ATOM 599 HW1 SOL 199 25.367 14.695 12.778 1.00 0.00 H +ATOM 600 HW2 SOL 199 25.061 14.668 14.320 1.00 0.00 H +ATOM 601 OW SOL 200 25.596 23.079 27.017 1.00 0.00 O +ATOM 602 HW1 SOL 200 24.713 23.143 27.480 1.00 0.00 H +ATOM 603 HW2 SOL 200 26.235 22.861 27.754 1.00 0.00 H +ATOM 604 OW SOL 201 23.494 11.771 21.543 1.00 0.00 O +ATOM 605 HW1 SOL 201 23.982 12.630 21.693 1.00 0.00 H +ATOM 606 HW2 SOL 201 24.210 11.143 21.237 1.00 0.00 H +ATOM 607 OW SOL 202 26.800 29.112 25.566 1.00 0.00 O +ATOM 608 HW1 SOL 202 26.671 30.102 25.515 1.00 0.00 H +ATOM 609 HW2 SOL 202 26.164 28.828 26.284 1.00 0.00 H +ATOM 610 OW SOL 203 26.261 24.860 10.711 1.00 0.00 O +ATOM 611 HW1 SOL 203 26.533 25.358 11.534 1.00 0.00 H +ATOM 612 HW2 SOL 203 27.110 24.432 10.402 1.00 0.00 H +ATOM 613 OW SOL 204 9.456 24.988 15.424 1.00 0.00 O +ATOM 614 HW1 SOL 204 10.300 24.942 15.958 1.00 0.00 H +ATOM 615 HW2 SOL 204 8.761 25.229 16.101 1.00 0.00 H +ATOM 616 OW SOL 205 21.383 27.255 22.046 1.00 0.00 O +ATOM 617 HW1 SOL 205 20.602 26.772 21.650 1.00 0.00 H +ATOM 618 HW2 SOL 205 22.099 26.558 22.080 1.00 0.00 H +ATOM 619 OW SOL 206 14.538 22.985 19.831 1.00 0.00 O +ATOM 620 HW1 SOL 206 13.872 23.579 20.283 1.00 0.00 H +ATOM 621 HW2 SOL 206 15.176 22.748 20.563 1.00 0.00 H +ATOM 622 OW SOL 207 12.256 23.724 21.874 1.00 0.00 O +ATOM 623 HW1 SOL 207 12.712 24.484 22.336 1.00 0.00 H +ATOM 624 HW2 SOL 207 12.160 23.034 22.592 1.00 0.00 H +ATOM 625 OW SOL 208 17.301 22.623 16.712 1.00 0.00 O +ATOM 626 HW1 SOL 208 16.786 22.266 15.933 1.00 0.00 H +ATOM 627 HW2 SOL 208 16.708 22.435 17.494 1.00 0.00 H +ATOM 628 OW SOL 209 27.289 17.023 25.562 1.00 0.00 O +ATOM 629 HW1 SOL 209 27.950 17.324 26.250 1.00 0.00 H +ATOM 630 HW2 SOL 209 26.475 16.802 26.098 1.00 0.00 H +ATOM 631 OW SOL 210 12.046 11.028 23.486 1.00 0.00 O +ATOM 632 HW1 SOL 210 12.209 11.923 23.901 1.00 0.00 H +ATOM 633 HW2 SOL 210 11.256 11.184 22.893 1.00 0.00 H +ATOM 634 OW SOL 211 12.971 23.755 12.904 1.00 0.00 O +ATOM 635 HW1 SOL 211 13.462 22.993 13.326 1.00 0.00 H +ATOM 636 HW2 SOL 211 12.946 23.511 11.935 1.00 0.00 H +ATOM 637 OW SOL 212 18.713 14.967 23.853 1.00 0.00 O +ATOM 638 HW1 SOL 212 18.097 15.333 23.155 1.00 0.00 H +ATOM 639 HW2 SOL 212 18.527 13.985 23.839 1.00 0.00 H +ATOM 640 OW SOL 213 17.844 16.429 18.517 1.00 0.00 O +ATOM 641 HW1 SOL 213 17.744 15.500 18.162 1.00 0.00 H +ATOM 642 HW2 SOL 213 16.981 16.870 18.271 1.00 0.00 H +ATOM 643 OW SOL 214 26.348 27.255 19.389 1.00 0.00 O +ATOM 644 HW1 SOL 214 26.764 27.895 18.744 1.00 0.00 H +ATOM 645 HW2 SOL 214 26.129 27.826 20.180 1.00 0.00 H +ATOM 646 OW SOL 215 19.468 25.203 11.319 1.00 0.00 O +ATOM 647 HW1 SOL 215 19.836 25.775 10.587 1.00 0.00 H +ATOM 648 HW2 SOL 215 20.233 24.606 11.560 1.00 0.00 H +ATOM 649 OW SOL 216 24.482 16.998 15.713 1.00 0.00 O +ATOM 650 HW1 SOL 216 23.782 16.352 15.411 1.00 0.00 H +ATOM 651 HW2 SOL 216 23.957 17.723 16.159 1.00 0.00 H +ATOM 652 OW SOL 217 22.863 24.643 26.438 1.00 0.00 O +ATOM 653 HW1 SOL 217 23.205 23.713 26.305 1.00 0.00 H +ATOM 654 HW2 SOL 217 23.295 24.934 27.291 1.00 0.00 H +ATOM 655 OW SOL 218 16.581 23.137 9.018 1.00 0.00 O +ATOM 656 HW1 SOL 218 15.746 22.632 9.233 1.00 0.00 H +ATOM 657 HW2 SOL 218 16.633 23.826 9.740 1.00 0.00 H +ATOM 658 OW SOL 219 12.098 27.383 14.371 1.00 0.00 O +ATOM 659 HW1 SOL 219 11.253 27.822 14.067 1.00 0.00 H +ATOM 660 HW2 SOL 219 12.162 26.569 13.793 1.00 0.00 H +ATOM 661 OW SOL 220 18.497 10.087 28.018 1.00 0.00 O +ATOM 662 HW1 SOL 220 19.198 10.734 28.318 1.00 0.00 H +ATOM 663 HW2 SOL 220 17.867 10.652 27.485 1.00 0.00 H +ATOM 664 OW SOL 221 23.758 24.161 29.453 1.00 0.00 O +ATOM 665 HW1 SOL 221 24.089 23.218 29.494 1.00 0.00 H +ATOM 666 HW2 SOL 221 24.587 24.695 29.288 1.00 0.00 H +ATOM 667 OW SOL 222 21.864 13.608 29.368 1.00 0.00 O +ATOM 668 HW1 SOL 222 21.386 12.750 29.559 1.00 0.00 H +ATOM 669 HW2 SOL 222 21.214 14.121 28.809 1.00 0.00 H +ATOM 670 OW SOL 223 29.881 27.987 21.278 1.00 0.00 O +ATOM 671 HW1 SOL 223 30.280 28.463 22.060 1.00 0.00 H +ATOM 672 HW2 SOL 223 28.896 28.064 21.433 1.00 0.00 H +ATOM 673 OW SOL 224 14.384 27.766 12.575 1.00 0.00 O +ATOM 674 HW1 SOL 224 13.656 27.745 13.259 1.00 0.00 H +ATOM 675 HW2 SOL 224 15.210 27.928 13.114 1.00 0.00 H +ATOM 676 OW SOL 225 17.381 25.415 12.307 1.00 0.00 O +ATOM 677 HW1 SOL 225 16.685 25.906 11.784 1.00 0.00 H +ATOM 678 HW2 SOL 225 17.361 24.493 11.919 1.00 0.00 H +ATOM 679 OW SOL 226 18.771 26.327 16.968 1.00 0.00 O +ATOM 680 HW1 SOL 226 19.165 26.197 17.878 1.00 0.00 H +ATOM 681 HW2 SOL 226 19.149 25.570 16.436 1.00 0.00 H +ATOM 682 OW SOL 227 26.894 25.793 22.690 1.00 0.00 O +ATOM 683 HW1 SOL 227 27.095 26.573 23.283 1.00 0.00 H +ATOM 684 HW2 SOL 227 26.892 25.014 23.317 1.00 0.00 H +ATOM 685 OW SOL 228 29.615 14.551 22.456 1.00 0.00 O +ATOM 686 HW1 SOL 228 29.405 13.573 22.445 1.00 0.00 H +ATOM 687 HW2 SOL 228 29.346 14.860 21.544 1.00 0.00 H +ATOM 688 OW SOL 229 14.566 25.605 27.425 1.00 0.00 O +ATOM 689 HW1 SOL 229 14.245 25.596 26.478 1.00 0.00 H +ATOM 690 HW2 SOL 229 15.214 24.844 27.462 1.00 0.00 H +ATOM 691 OW SOL 230 20.391 25.772 30.067 1.00 0.00 O +ATOM 692 HW1 SOL 230 21.375 25.748 29.888 1.00 0.00 H +ATOM 693 HW2 SOL 230 20.078 24.864 29.790 1.00 0.00 H +ATOM 694 OW SOL 231 23.233 14.897 21.299 1.00 0.00 O +ATOM 695 HW1 SOL 231 22.260 14.863 21.070 1.00 0.00 H +ATOM 696 HW2 SOL 231 23.269 14.533 22.230 1.00 0.00 H +ATOM 697 OW SOL 232 13.951 14.271 26.024 1.00 0.00 O +ATOM 698 HW1 SOL 232 13.866 15.163 26.468 1.00 0.00 H +ATOM 699 HW2 SOL 232 13.345 13.682 26.559 1.00 0.00 H +ATOM 700 OW SOL 233 28.373 27.959 24.651 1.00 0.00 O +ATOM 701 HW1 SOL 233 27.950 28.614 24.025 1.00 0.00 H +ATOM 702 HW2 SOL 233 28.738 27.253 24.044 1.00 0.00 H +ATOM 703 OW SOL 234 25.500 16.383 23.895 1.00 0.00 O +ATOM 704 HW1 SOL 234 25.500 17.138 23.239 1.00 0.00 H +ATOM 705 HW2 SOL 234 24.639 15.909 23.710 1.00 0.00 H +ATOM 706 OW SOL 235 28.002 12.440 13.022 1.00 0.00 O +ATOM 707 HW1 SOL 235 28.815 12.998 12.852 1.00 0.00 H +ATOM 708 HW2 SOL 235 28.343 11.502 12.958 1.00 0.00 H +ATOM 709 OW SOL 236 18.282 22.984 28.431 1.00 0.00 O +ATOM 710 HW1 SOL 236 17.839 22.956 27.535 1.00 0.00 H +ATOM 711 HW2 SOL 236 17.744 22.345 28.980 1.00 0.00 H +ATOM 712 OW SOL 237 15.334 10.807 19.052 1.00 0.00 O +ATOM 713 HW1 SOL 237 16.230 10.739 18.613 1.00 0.00 H +ATOM 714 HW2 SOL 237 15.543 10.729 20.027 1.00 0.00 H +ATOM 715 OW SOL 238 26.453 20.193 17.035 1.00 0.00 O +ATOM 716 HW1 SOL 238 27.285 19.738 16.718 1.00 0.00 H +ATOM 717 HW2 SOL 238 26.145 20.706 16.234 1.00 0.00 H +ATOM 718 OW SOL 239 10.845 27.204 26.439 1.00 0.00 O +ATOM 719 HW1 SOL 239 11.492 26.526 26.787 1.00 0.00 H +ATOM 720 HW2 SOL 239 10.226 27.356 27.209 1.00 0.00 H +ATOM 721 OW SOL 240 23.318 20.552 29.910 1.00 0.00 O +ATOM 722 HW1 SOL 240 23.322 19.973 29.095 1.00 0.00 H +ATOM 723 HW2 SOL 240 24.208 20.374 30.330 1.00 0.00 H +ATOM 724 OW SOL 241 12.360 11.799 19.506 1.00 0.00 O +ATOM 725 HW1 SOL 241 11.587 12.232 19.969 1.00 0.00 H +ATOM 726 HW2 SOL 241 12.913 11.439 20.258 1.00 0.00 H +ATOM 727 OW SOL 242 10.015 16.482 23.582 1.00 0.00 O +ATOM 728 HW1 SOL 242 9.278 17.021 23.174 1.00 0.00 H +ATOM 729 HW2 SOL 242 10.842 16.856 23.162 1.00 0.00 H +ATOM 730 OW SOL 243 24.378 12.205 18.326 1.00 0.00 O +ATOM 731 HW1 SOL 243 24.260 11.939 19.283 1.00 0.00 H +ATOM 732 HW2 SOL 243 24.465 11.331 17.848 1.00 0.00 H +ATOM 733 OW SOL 244 27.338 13.664 23.454 1.00 0.00 O +ATOM 734 HW1 SOL 244 28.230 13.837 23.870 1.00 0.00 H +ATOM 735 HW2 SOL 244 27.455 13.969 22.509 1.00 0.00 H +ATOM 736 OW SOL 245 16.940 13.384 31.601 1.00 0.00 O +ATOM 737 HW1 SOL 245 17.109 13.112 30.654 1.00 0.00 H +ATOM 738 HW2 SOL 245 17.669 12.928 32.111 1.00 0.00 H +ATOM 739 OW SOL 246 32.005 13.657 23.624 1.00 0.00 O +ATOM 740 HW1 SOL 246 32.257 13.911 24.558 1.00 0.00 H +ATOM 741 HW2 SOL 246 31.963 14.533 23.145 1.00 0.00 H +ATOM 742 OW SOL 247 28.888 16.640 31.052 1.00 0.00 O +ATOM 743 HW1 SOL 247 28.877 16.525 30.058 1.00 0.00 H +ATOM 744 HW2 SOL 247 28.475 17.540 31.190 1.00 0.00 H +ATOM 745 OW SOL 248 30.517 21.634 27.971 1.00 0.00 O +ATOM 746 HW1 SOL 248 30.413 20.686 27.671 1.00 0.00 H +ATOM 747 HW2 SOL 248 29.614 21.868 28.330 1.00 0.00 H +ATOM 748 OW SOL 249 29.278 25.405 14.874 1.00 0.00 O +ATOM 749 HW1 SOL 249 30.211 25.764 14.901 1.00 0.00 H +ATOM 750 HW2 SOL 249 28.781 25.992 15.513 1.00 0.00 H +ATOM 751 OW SOL 250 28.968 21.899 14.796 1.00 0.00 O +ATOM 752 HW1 SOL 250 28.346 22.644 14.559 1.00 0.00 H +ATOM 753 HW2 SOL 250 28.495 21.082 14.467 1.00 0.00 H +ATOM 754 OW SOL 251 14.191 11.981 16.094 1.00 0.00 O +ATOM 755 HW1 SOL 251 14.407 12.074 15.122 1.00 0.00 H +ATOM 756 HW2 SOL 251 14.275 10.999 16.261 1.00 0.00 H +ATOM 757 OW SOL 252 17.788 32.955 15.832 1.00 0.00 O +ATOM 758 HW1 SOL 252 17.315 32.902 14.953 1.00 0.00 H +ATOM 759 HW2 SOL 252 18.279 33.824 15.785 1.00 0.00 H +ATOM 760 OW SOL 253 14.053 32.614 18.037 1.00 0.00 O +ATOM 761 HW1 SOL 253 14.707 32.156 18.638 1.00 0.00 H +ATOM 762 HW2 SOL 253 13.297 32.849 18.647 1.00 0.00 H +ATOM 763 OW SOL 254 15.162 6.761 17.608 1.00 0.00 O +ATOM 764 HW1 SOL 254 16.124 6.787 17.336 1.00 0.00 H +ATOM 765 HW2 SOL 254 15.183 6.326 18.508 1.00 0.00 H +ATOM 766 OW SOL 255 23.403 24.435 19.289 1.00 0.00 O +ATOM 767 HW1 SOL 255 22.966 24.938 20.034 1.00 0.00 H +ATOM 768 HW2 SOL 255 24.203 24.019 19.721 1.00 0.00 H +ATOM 769 OW SOL 256 11.933 18.281 8.865 1.00 0.00 O +ATOM 770 HW1 SOL 256 12.169 18.288 7.894 1.00 0.00 H +ATOM 771 HW2 SOL 256 11.288 17.520 8.945 1.00 0.00 H +ATOM 772 OW SOL 257 17.352 17.223 12.875 1.00 0.00 O +ATOM 773 HW1 SOL 257 17.075 17.788 12.098 1.00 0.00 H +ATOM 774 HW2 SOL 257 16.594 16.579 12.980 1.00 0.00 H +ATOM 775 OW SOL 258 20.845 31.014 24.506 1.00 0.00 O +ATOM 776 HW1 SOL 258 21.494 30.971 23.747 1.00 0.00 H +ATOM 777 HW2 SOL 258 21.299 31.607 25.171 1.00 0.00 H +ATOM 778 OW SOL 259 16.173 30.639 14.579 1.00 0.00 O +ATOM 779 HW1 SOL 259 17.087 31.003 14.755 1.00 0.00 H +ATOM 780 HW2 SOL 259 15.597 31.456 14.545 1.00 0.00 H +ATOM 781 OW SOL 260 26.861 14.882 24.781 1.00 0.00 O +ATOM 782 HW1 SOL 260 27.331 15.619 24.295 1.00 0.00 H +ATOM 783 HW2 SOL 260 27.066 15.066 25.742 1.00 0.00 H +ATOM 784 OW SOL 261 20.147 18.767 8.642 1.00 0.00 O +ATOM 785 HW1 SOL 261 19.932 18.177 7.865 1.00 0.00 H +ATOM 786 HW2 SOL 261 19.754 18.282 9.423 1.00 0.00 H +ATOM 787 OW SOL 262 16.330 11.853 15.027 1.00 0.00 O +ATOM 788 HW1 SOL 262 16.561 11.180 15.729 1.00 0.00 H +ATOM 789 HW2 SOL 262 16.187 12.696 15.546 1.00 0.00 H +ATOM 790 OW SOL 263 19.998 14.127 14.342 1.00 0.00 O +ATOM 791 HW1 SOL 263 19.093 13.932 13.964 1.00 0.00 H +ATOM 792 HW2 SOL 263 20.377 14.802 13.709 1.00 0.00 H +ATOM 793 OW SOL 264 15.286 6.974 21.690 1.00 0.00 O +ATOM 794 HW1 SOL 264 14.490 6.733 21.134 1.00 0.00 H +ATOM 795 HW2 SOL 264 15.987 7.198 21.013 1.00 0.00 H +ATOM 796 OW SOL 265 22.572 20.878 22.776 1.00 0.00 O +ATOM 797 HW1 SOL 265 22.895 20.110 22.224 1.00 0.00 H +ATOM 798 HW2 SOL 265 21.659 21.062 22.413 1.00 0.00 H +ATOM 799 OW SOL 266 13.021 22.353 8.271 1.00 0.00 O +ATOM 800 HW1 SOL 266 13.103 21.539 7.695 1.00 0.00 H +ATOM 801 HW2 SOL 266 12.965 23.103 7.612 1.00 0.00 H +ATOM 802 OW SOL 267 29.306 12.539 20.816 1.00 0.00 O +ATOM 803 HW1 SOL 267 29.850 13.011 20.123 1.00 0.00 H +ATOM 804 HW2 SOL 267 29.587 11.583 20.726 1.00 0.00 H +ATOM 805 OW SOL 268 27.591 8.306 19.715 1.00 0.00 O +ATOM 806 HW1 SOL 268 26.981 8.960 20.162 1.00 0.00 H +ATOM 807 HW2 SOL 268 28.102 7.902 20.473 1.00 0.00 H +ATOM 808 OW SOL 269 14.625 19.150 27.877 1.00 0.00 O +ATOM 809 HW1 SOL 269 14.905 19.901 28.474 1.00 0.00 H +ATOM 810 HW2 SOL 269 14.485 18.387 28.507 1.00 0.00 H +ATOM 811 OW SOL 270 15.053 18.138 11.940 1.00 0.00 O +ATOM 812 HW1 SOL 270 14.083 18.294 12.126 1.00 0.00 H +ATOM 813 HW2 SOL 270 15.179 18.501 11.017 1.00 0.00 H +ATOM 814 OW SOL 271 20.480 10.066 25.281 1.00 0.00 O +ATOM 815 HW1 SOL 271 20.492 10.653 26.090 1.00 0.00 H +ATOM 816 HW2 SOL 271 20.115 9.200 25.622 1.00 0.00 H +ATOM 817 OW SOL 272 16.687 16.821 21.152 1.00 0.00 O +ATOM 818 HW1 SOL 272 17.392 17.113 20.506 1.00 0.00 H +ATOM 819 HW2 SOL 272 16.033 16.326 20.580 1.00 0.00 H +ATOM 820 OW SOL 273 20.496 9.997 18.857 1.00 0.00 O +ATOM 821 HW1 SOL 273 19.529 9.992 19.113 1.00 0.00 H +ATOM 822 HW2 SOL 273 20.580 10.799 18.267 1.00 0.00 H +ATOM 823 OW SOL 274 25.891 27.591 29.791 1.00 0.00 O +ATOM 824 HW1 SOL 274 25.008 27.972 30.067 1.00 0.00 H +ATOM 825 HW2 SOL 274 26.443 27.649 30.622 1.00 0.00 H +ATOM 826 OW SOL 275 10.510 26.690 23.469 1.00 0.00 O +ATOM 827 HW1 SOL 275 9.710 26.679 24.068 1.00 0.00 H +ATOM 828 HW2 SOL 275 11.238 27.046 24.054 1.00 0.00 H +ATOM 829 OW SOL 276 25.856 13.235 20.210 1.00 0.00 O +ATOM 830 HW1 SOL 276 26.425 12.798 19.514 1.00 0.00 H +ATOM 831 HW2 SOL 276 25.294 13.876 19.686 1.00 0.00 H +ATOM 832 OW SOL 277 10.188 21.626 13.254 1.00 0.00 O +ATOM 833 HW1 SOL 277 10.108 20.717 12.847 1.00 0.00 H +ATOM 834 HW2 SOL 277 10.441 21.439 14.203 1.00 0.00 H +ATOM 835 OW SOL 278 13.376 16.662 19.239 1.00 0.00 O +ATOM 836 HW1 SOL 278 12.555 16.358 18.757 1.00 0.00 H +ATOM 837 HW2 SOL 278 13.509 17.597 18.911 1.00 0.00 H +ATOM 838 OW SOL 279 19.716 33.214 25.227 1.00 0.00 O +ATOM 839 HW1 SOL 279 20.555 33.286 25.766 1.00 0.00 H +ATOM 840 HW2 SOL 279 18.992 33.211 25.917 1.00 0.00 H +ATOM 841 OW SOL 280 21.318 16.043 23.168 1.00 0.00 O +ATOM 842 HW1 SOL 280 20.740 15.644 22.456 1.00 0.00 H +ATOM 843 HW2 SOL 280 21.291 15.365 23.902 1.00 0.00 H +ATOM 844 OW SOL 281 29.072 25.241 18.007 1.00 0.00 O +ATOM 845 HW1 SOL 281 29.017 24.363 18.482 1.00 0.00 H +ATOM 846 HW2 SOL 281 28.392 25.159 17.279 1.00 0.00 H +ATOM 847 OW SOL 282 16.906 12.470 24.437 1.00 0.00 O +ATOM 848 HW1 SOL 282 16.760 13.426 24.688 1.00 0.00 H +ATOM 849 HW2 SOL 282 17.418 12.526 23.580 1.00 0.00 H +ATOM 850 OW SOL 283 11.005 16.545 20.975 1.00 0.00 O +ATOM 851 HW1 SOL 283 11.185 17.280 20.321 1.00 0.00 H +ATOM 852 HW2 SOL 283 11.645 15.826 20.704 1.00 0.00 H +ATOM 853 OW SOL 284 19.808 19.268 16.414 1.00 0.00 O +ATOM 854 HW1 SOL 284 18.955 18.964 16.838 1.00 0.00 H +ATOM 855 HW2 SOL 284 19.515 19.632 15.530 1.00 0.00 H +ATOM 856 OW SOL 285 19.928 17.083 32.305 1.00 0.00 O +ATOM 857 HW1 SOL 285 19.062 17.537 32.093 1.00 0.00 H +ATOM 858 HW2 SOL 285 20.282 16.821 31.407 1.00 0.00 H +ATOM 859 OW SOL 286 21.167 10.656 13.563 1.00 0.00 O +ATOM 860 HW1 SOL 286 22.068 10.422 13.199 1.00 0.00 H +ATOM 861 HW2 SOL 286 20.751 11.196 12.831 1.00 0.00 H +ATOM 862 OW SOL 287 25.467 23.335 16.932 1.00 0.00 O +ATOM 863 HW1 SOL 287 25.022 24.043 16.383 1.00 0.00 H +ATOM 864 HW2 SOL 287 25.864 22.722 16.249 1.00 0.00 H +ATOM 865 OW SOL 288 11.779 10.659 26.429 1.00 0.00 O +ATOM 866 HW1 SOL 288 11.727 9.775 25.964 1.00 0.00 H +ATOM 867 HW2 SOL 288 11.701 11.322 25.684 1.00 0.00 H +ATOM 868 OW SOL 289 20.631 25.552 23.948 1.00 0.00 O +ATOM 869 HW1 SOL 289 20.171 26.439 23.917 1.00 0.00 H +ATOM 870 HW2 SOL 289 21.576 25.768 23.702 1.00 0.00 H +ATOM 871 OW SOL 290 31.043 16.337 17.275 1.00 0.00 O +ATOM 872 HW1 SOL 290 31.810 15.800 17.627 1.00 0.00 H +ATOM 873 HW2 SOL 290 30.548 16.609 18.100 1.00 0.00 H +ATOM 874 OW SOL 291 12.491 25.394 18.555 1.00 0.00 O +ATOM 875 HW1 SOL 291 11.721 25.934 18.215 1.00 0.00 H +ATOM 876 HW2 SOL 291 12.354 24.497 18.136 1.00 0.00 H +ATOM 877 OW SOL 292 25.292 13.571 16.035 1.00 0.00 O +ATOM 878 HW1 SOL 292 25.055 12.601 16.090 1.00 0.00 H +ATOM 879 HW2 SOL 292 24.754 13.987 16.769 1.00 0.00 H +ATOM 880 OW SOL 293 9.792 18.248 17.146 1.00 0.00 O +ATOM 881 HW1 SOL 293 10.249 17.869 17.951 1.00 0.00 H +ATOM 882 HW2 SOL 293 9.494 17.438 16.641 1.00 0.00 H +ATOM 883 OW SOL 294 17.876 26.066 14.738 1.00 0.00 O +ATOM 884 HW1 SOL 294 18.251 26.859 15.218 1.00 0.00 H +ATOM 885 HW2 SOL 294 17.107 26.444 14.222 1.00 0.00 H +ATOM 886 OW SOL 295 13.351 26.592 29.897 1.00 0.00 O +ATOM 887 HW1 SOL 295 13.162 26.831 30.850 1.00 0.00 H +ATOM 888 HW2 SOL 295 12.534 26.092 29.613 1.00 0.00 H +ATOM 889 OW SOL 296 12.037 28.641 18.185 1.00 0.00 O +ATOM 890 HW1 SOL 296 12.138 29.311 18.919 1.00 0.00 H +ATOM 891 HW2 SOL 296 11.798 27.798 18.666 1.00 0.00 H +ATOM 892 OW SOL 297 13.949 14.903 14.018 1.00 0.00 O +ATOM 893 HW1 SOL 297 13.391 14.944 14.846 1.00 0.00 H +ATOM 894 HW2 SOL 297 13.286 15.029 13.280 1.00 0.00 H +ATOM 895 OW SOL 298 24.441 9.774 18.896 1.00 0.00 O +ATOM 896 HW1 SOL 298 24.484 8.795 18.698 1.00 0.00 H +ATOM 897 HW2 SOL 298 23.461 9.959 18.959 1.00 0.00 H +ATOM 898 OW SOL 299 24.825 20.625 13.710 1.00 0.00 O +ATOM 899 HW1 SOL 299 24.699 19.834 13.111 1.00 0.00 H +ATOM 900 HW2 SOL 299 24.759 21.405 13.087 1.00 0.00 H +ATOM 901 OW SOL 300 30.311 15.797 23.908 1.00 0.00 O +ATOM 902 HW1 SOL 300 30.013 16.347 23.128 1.00 0.00 H +ATOM 903 HW2 SOL 300 31.248 16.106 24.070 1.00 0.00 H +ATOM 904 OW SOL 301 14.689 25.210 19.062 1.00 0.00 O +ATOM 905 HW1 SOL 301 14.868 24.486 18.395 1.00 0.00 H +ATOM 906 HW2 SOL 301 15.310 25.943 18.787 1.00 0.00 H +ATOM 907 OW SOL 302 25.131 30.384 14.211 1.00 0.00 O +ATOM 908 HW1 SOL 302 25.229 30.043 15.146 1.00 0.00 H +ATOM 909 HW2 SOL 302 24.835 31.331 14.335 1.00 0.00 H +ATOM 910 OW SOL 303 26.817 28.630 15.931 1.00 0.00 O +ATOM 911 HW1 SOL 303 26.854 29.598 16.177 1.00 0.00 H +ATOM 912 HW2 SOL 303 27.762 28.323 16.039 1.00 0.00 H +ATOM 913 OW SOL 304 25.870 28.779 23.498 1.00 0.00 O +ATOM 914 HW1 SOL 304 26.007 28.035 24.152 1.00 0.00 H +ATOM 915 HW2 SOL 304 26.345 28.462 22.677 1.00 0.00 H +ATOM 916 OW SOL 305 21.224 20.028 20.919 1.00 0.00 O +ATOM 917 HW1 SOL 305 20.868 19.663 20.059 1.00 0.00 H +ATOM 918 HW2 SOL 305 21.455 19.210 21.445 1.00 0.00 H +ATOM 919 OW SOL 306 23.951 18.581 19.460 1.00 0.00 O +ATOM 920 HW1 SOL 306 24.755 18.081 19.139 1.00 0.00 H +ATOM 921 HW2 SOL 306 23.703 19.155 18.679 1.00 0.00 H +ATOM 922 OW SOL 307 14.745 23.638 10.984 1.00 0.00 O +ATOM 923 HW1 SOL 307 14.721 24.346 11.689 1.00 0.00 H +ATOM 924 HW2 SOL 307 14.730 22.785 11.506 1.00 0.00 H +ATOM 925 OW SOL 308 20.995 28.107 28.584 1.00 0.00 O +ATOM 926 HW1 SOL 308 21.030 29.030 28.201 1.00 0.00 H +ATOM 927 HW2 SOL 308 20.408 28.206 29.388 1.00 0.00 H +ATOM 928 OW SOL 309 21.468 30.225 29.577 1.00 0.00 O +ATOM 929 HW1 SOL 309 22.120 30.435 28.848 1.00 0.00 H +ATOM 930 HW2 SOL 309 20.824 30.989 29.546 1.00 0.00 H +ATOM 931 OW SOL 310 24.896 27.982 17.390 1.00 0.00 O +ATOM 932 HW1 SOL 310 25.409 28.790 17.677 1.00 0.00 H +ATOM 933 HW2 SOL 310 24.781 28.112 16.405 1.00 0.00 H +ATOM 934 OW SOL 311 10.694 13.902 19.257 1.00 0.00 O +ATOM 935 HW1 SOL 311 9.883 14.455 19.452 1.00 0.00 H +ATOM 936 HW2 SOL 311 11.300 14.094 20.029 1.00 0.00 H +ATOM 937 OW SOL 312 12.486 10.419 18.077 1.00 0.00 O +ATOM 938 HW1 SOL 312 11.824 11.058 17.686 1.00 0.00 H +ATOM 939 HW2 SOL 312 12.027 10.075 18.896 1.00 0.00 H +ATOM 940 OW SOL 313 21.726 12.250 26.675 1.00 0.00 O +ATOM 941 HW1 SOL 313 21.308 12.626 25.848 1.00 0.00 H +ATOM 942 HW2 SOL 313 21.836 13.048 27.268 1.00 0.00 H +ATOM 943 OW SOL 314 20.056 23.431 18.133 1.00 0.00 O +ATOM 944 HW1 SOL 314 19.555 24.081 17.561 1.00 0.00 H +ATOM 945 HW2 SOL 314 19.366 23.106 18.780 1.00 0.00 H +ATOM 946 OW SOL 315 8.353 22.549 12.108 1.00 0.00 O +ATOM 947 HW1 SOL 315 7.981 23.298 12.656 1.00 0.00 H +ATOM 948 HW2 SOL 315 8.381 21.780 12.747 1.00 0.00 H +ATOM 949 OW SOL 316 23.066 24.865 12.477 1.00 0.00 O +ATOM 950 HW1 SOL 316 23.923 24.801 11.966 1.00 0.00 H +ATOM 951 HW2 SOL 316 22.364 24.788 11.770 1.00 0.00 H +ATOM 952 OW SOL 317 21.609 21.802 31.335 1.00 0.00 O +ATOM 953 HW1 SOL 317 20.981 21.226 30.812 1.00 0.00 H +ATOM 954 HW2 SOL 317 22.229 22.167 30.639 1.00 0.00 H +ATOM 955 OW SOL 318 11.152 12.741 16.477 1.00 0.00 O +ATOM 956 HW1 SOL 318 10.489 13.482 16.374 1.00 0.00 H +ATOM 957 HW2 SOL 318 11.749 12.847 15.682 1.00 0.00 H +ATOM 958 OW SOL 319 16.479 19.355 30.032 1.00 0.00 O +ATOM 959 HW1 SOL 319 15.718 19.991 30.156 1.00 0.00 H +ATOM 960 HW2 SOL 319 17.195 19.922 29.624 1.00 0.00 H +ATOM 961 OW SOL 320 16.511 25.983 28.210 1.00 0.00 O +ATOM 962 HW1 SOL 320 15.788 26.358 28.790 1.00 0.00 H +ATOM 963 HW2 SOL 320 17.095 26.773 28.022 1.00 0.00 H +ATOM 964 OW SOL 321 11.555 9.180 21.060 1.00 0.00 O +ATOM 965 HW1 SOL 321 11.639 8.600 21.869 1.00 0.00 H +ATOM 966 HW2 SOL 321 12.093 9.990 21.293 1.00 0.00 H +ATOM 967 OW SOL 322 29.258 22.693 23.080 1.00 0.00 O +ATOM 968 HW1 SOL 322 28.713 23.180 23.763 1.00 0.00 H +ATOM 969 HW2 SOL 322 28.812 22.924 22.215 1.00 0.00 H +ATOM 970 OW SOL 323 15.293 7.604 25.247 1.00 0.00 O +ATOM 971 HW1 SOL 323 15.848 8.208 24.676 1.00 0.00 H +ATOM 972 HW2 SOL 323 14.580 7.280 24.626 1.00 0.00 H +ATOM 973 OW SOL 324 16.703 32.803 18.354 1.00 0.00 O +ATOM 974 HW1 SOL 324 16.126 33.380 18.931 1.00 0.00 H +ATOM 975 HW2 SOL 324 17.349 32.396 18.999 1.00 0.00 H +ATOM 976 OW SOL 325 13.842 12.645 18.127 1.00 0.00 O +ATOM 977 HW1 SOL 325 14.323 13.243 17.486 1.00 0.00 H +ATOM 978 HW2 SOL 325 12.897 12.662 17.801 1.00 0.00 H +ATOM 979 OW SOL 326 14.556 13.983 8.009 1.00 0.00 O +ATOM 980 HW1 SOL 326 14.206 14.169 8.926 1.00 0.00 H +ATOM 981 HW2 SOL 326 14.445 14.854 7.532 1.00 0.00 H +ATOM 982 OW SOL 327 27.488 22.281 18.419 1.00 0.00 O +ATOM 983 HW1 SOL 327 26.914 22.997 18.815 1.00 0.00 H +ATOM 984 HW2 SOL 327 27.033 21.434 18.693 1.00 0.00 H +ATOM 985 OW SOL 328 20.380 31.224 13.120 1.00 0.00 O +ATOM 986 HW1 SOL 328 20.139 30.588 13.853 1.00 0.00 H +ATOM 987 HW2 SOL 328 20.743 32.019 13.608 1.00 0.00 H +ATOM 988 OW SOL 329 28.233 19.659 23.418 1.00 0.00 O +ATOM 989 HW1 SOL 329 27.999 19.815 22.459 1.00 0.00 H +ATOM 990 HW2 SOL 329 28.599 18.729 23.424 1.00 0.00 H +ATOM 991 OW SOL 330 27.613 9.786 25.228 1.00 0.00 O +ATOM 992 HW1 SOL 330 28.516 9.582 25.605 1.00 0.00 H +ATOM 993 HW2 SOL 330 27.816 10.233 24.357 1.00 0.00 H +ATOM 994 OW SOL 331 26.953 11.666 23.287 1.00 0.00 O +ATOM 995 HW1 SOL 331 27.240 10.967 22.632 1.00 0.00 H +ATOM 996 HW2 SOL 331 26.091 12.004 22.908 1.00 0.00 H +ATOM 997 OW SOL 332 17.325 7.120 22.392 1.00 0.00 O +ATOM 998 HW1 SOL 332 17.426 8.040 22.770 1.00 0.00 H +ATOM 999 HW2 SOL 332 17.048 6.571 23.181 1.00 0.00 H +ATOM 1000 OW SOL 333 11.304 17.823 11.869 1.00 0.00 O +ATOM 1001 HW1 SOL 333 11.740 18.013 12.749 1.00 0.00 H +ATOM 1002 HW2 SOL 333 10.327 17.871 12.075 1.00 0.00 H +ATOM 1003 OW SOL 334 30.392 14.897 18.837 1.00 0.00 O +ATOM 1004 HW1 SOL 334 30.071 15.409 19.634 1.00 0.00 H +ATOM 1005 HW2 SOL 334 31.097 14.295 19.212 1.00 0.00 H +ATOM 1006 OW SOL 335 20.738 13.693 19.175 1.00 0.00 O +ATOM 1007 HW1 SOL 335 19.925 13.716 18.593 1.00 0.00 H +ATOM 1008 HW2 SOL 335 20.469 14.225 19.977 1.00 0.00 H +ATOM 1009 OW SOL 336 22.146 8.872 20.606 1.00 0.00 O +ATOM 1010 HW1 SOL 336 22.323 8.101 19.994 1.00 0.00 H +ATOM 1011 HW2 SOL 336 21.919 9.621 19.984 1.00 0.00 H +ATOM 1012 OW SOL 337 17.898 29.877 12.282 1.00 0.00 O +ATOM 1013 HW1 SOL 337 18.653 29.401 12.733 1.00 0.00 H +ATOM 1014 HW2 SOL 337 17.369 30.254 13.042 1.00 0.00 H +ATOM 1015 OW SOL 338 9.579 23.791 27.081 1.00 0.00 O +ATOM 1016 HW1 SOL 338 9.173 24.458 27.705 1.00 0.00 H +ATOM 1017 HW2 SOL 338 8.955 23.789 26.299 1.00 0.00 H +ATOM 1018 OW SOL 339 18.804 7.349 14.881 1.00 0.00 O +ATOM 1019 HW1 SOL 339 18.160 6.979 15.551 1.00 0.00 H +ATOM 1020 HW2 SOL 339 19.408 7.927 15.429 1.00 0.00 H +ATOM 1021 OW SOL 340 17.958 31.886 24.386 1.00 0.00 O +ATOM 1022 HW1 SOL 340 18.675 31.220 24.183 1.00 0.00 H +ATOM 1023 HW2 SOL 340 18.213 32.682 23.837 1.00 0.00 H +ATOM 1024 OW SOL 341 25.496 25.147 30.905 1.00 0.00 O +ATOM 1025 HW1 SOL 341 25.379 25.434 31.855 1.00 0.00 H +ATOM 1026 HW2 SOL 341 26.139 25.816 30.533 1.00 0.00 H +ATOM 1027 OW SOL 342 22.647 25.090 16.394 1.00 0.00 O +ATOM 1028 HW1 SOL 342 22.824 25.814 17.061 1.00 0.00 H +ATOM 1029 HW2 SOL 342 22.426 25.589 15.557 1.00 0.00 H +ATOM 1030 OW SOL 343 7.347 20.812 17.781 1.00 0.00 O +ATOM 1031 HW1 SOL 343 7.132 20.349 18.640 1.00 0.00 H +ATOM 1032 HW2 SOL 343 7.366 20.070 17.111 1.00 0.00 H +ATOM 1033 OW SOL 344 15.251 10.366 24.890 1.00 0.00 O +ATOM 1034 HW1 SOL 344 14.474 9.836 24.551 1.00 0.00 H +ATOM 1035 HW2 SOL 344 16.010 10.071 24.309 1.00 0.00 H +ATOM 1036 OW SOL 345 13.711 29.075 24.741 1.00 0.00 O +ATOM 1037 HW1 SOL 345 12.999 28.666 25.312 1.00 0.00 H +ATOM 1038 HW2 SOL 345 13.198 29.521 24.008 1.00 0.00 H +ATOM 1039 OW SOL 346 12.199 23.930 24.988 1.00 0.00 O +ATOM 1040 HW1 SOL 346 12.707 23.203 25.448 1.00 0.00 H +ATOM 1041 HW2 SOL 346 12.905 24.433 24.490 1.00 0.00 H +ATOM 1042 OW SOL 347 30.271 18.583 18.904 1.00 0.00 O +ATOM 1043 HW1 SOL 347 29.513 19.052 19.356 1.00 0.00 H +ATOM 1044 HW2 SOL 347 30.661 18.013 19.627 1.00 0.00 H +ATOM 1045 OW SOL 348 18.452 13.467 15.734 1.00 0.00 O +ATOM 1046 HW1 SOL 348 18.745 13.009 16.573 1.00 0.00 H +ATOM 1047 HW2 SOL 348 18.019 14.306 16.061 1.00 0.00 H +ATOM 1048 OW SOL 349 27.608 25.406 21.006 1.00 0.00 O +ATOM 1049 HW1 SOL 349 28.239 25.387 20.230 1.00 0.00 H +ATOM 1050 HW2 SOL 349 26.879 26.019 20.703 1.00 0.00 H +ATOM 1051 OW SOL 350 29.293 13.162 26.803 1.00 0.00 O +ATOM 1052 HW1 SOL 350 28.984 12.418 27.395 1.00 0.00 H +ATOM 1053 HW2 SOL 350 28.454 13.670 26.605 1.00 0.00 H +ATOM 1054 OW SOL 351 25.367 16.306 20.113 1.00 0.00 O +ATOM 1055 HW1 SOL 351 25.891 17.140 20.287 1.00 0.00 H +ATOM 1056 HW2 SOL 351 24.438 16.548 20.392 1.00 0.00 H +ATOM 1057 OW SOL 352 30.822 27.105 23.424 1.00 0.00 O +ATOM 1058 HW1 SOL 352 31.202 27.871 23.943 1.00 0.00 H +ATOM 1059 HW2 SOL 352 30.581 26.439 24.130 1.00 0.00 H +ATOM 1060 OW SOL 353 23.941 14.747 25.295 1.00 0.00 O +ATOM 1061 HW1 SOL 353 24.843 15.162 25.416 1.00 0.00 H +ATOM 1062 HW2 SOL 353 23.374 15.211 25.975 1.00 0.00 H +ATOM 1063 OW SOL 354 13.604 17.251 21.190 1.00 0.00 O +ATOM 1064 HW1 SOL 354 12.826 17.862 21.334 1.00 0.00 H +ATOM 1065 HW2 SOL 354 13.569 16.634 21.976 1.00 0.00 H +ATOM 1066 OW SOL 355 18.949 7.925 24.760 1.00 0.00 O +ATOM 1067 HW1 SOL 355 19.061 8.403 23.889 1.00 0.00 H +ATOM 1068 HW2 SOL 355 17.959 7.917 24.900 1.00 0.00 H +ATOM 1069 OW SOL 356 8.916 14.706 23.338 1.00 0.00 O +ATOM 1070 HW1 SOL 356 9.277 14.271 24.163 1.00 0.00 H +ATOM 1071 HW2 SOL 356 8.325 15.430 23.693 1.00 0.00 H +ATOM 1072 OW SOL 357 26.796 12.444 17.183 1.00 0.00 O +ATOM 1073 HW1 SOL 357 27.461 12.928 16.616 1.00 0.00 H +ATOM 1074 HW2 SOL 357 26.186 13.168 17.503 1.00 0.00 H +ATOM 1075 OW SOL 358 13.234 9.422 15.555 1.00 0.00 O +ATOM 1076 HW1 SOL 358 12.639 9.431 16.359 1.00 0.00 H +ATOM 1077 HW2 SOL 358 12.597 9.516 14.790 1.00 0.00 H +ATOM 1078 OW SOL 359 16.066 17.405 24.928 1.00 0.00 O +ATOM 1079 HW1 SOL 359 15.432 17.970 24.400 1.00 0.00 H +ATOM 1080 HW2 SOL 359 15.787 17.561 25.875 1.00 0.00 H +ATOM 1081 OW SOL 360 18.659 24.815 26.775 1.00 0.00 O +ATOM 1082 HW1 SOL 360 19.219 24.209 27.339 1.00 0.00 H +ATOM 1083 HW2 SOL 360 18.065 25.272 27.437 1.00 0.00 H +ATOM 1084 OW SOL 361 10.600 13.243 25.686 1.00 0.00 O +ATOM 1085 HW1 SOL 361 11.333 13.874 25.432 1.00 0.00 H +ATOM 1086 HW2 SOL 361 10.318 12.846 24.812 1.00 0.00 H +ATOM 1087 OW SOL 362 10.012 29.575 16.524 1.00 0.00 O +ATOM 1088 HW1 SOL 362 9.500 29.086 15.818 1.00 0.00 H +ATOM 1089 HW2 SOL 362 10.877 29.798 16.075 1.00 0.00 H +ATOM 1090 OW SOL 363 23.586 27.355 19.055 1.00 0.00 O +ATOM 1091 HW1 SOL 363 24.502 26.964 18.967 1.00 0.00 H +ATOM 1092 HW2 SOL 363 23.752 28.341 19.077 1.00 0.00 H +ATOM 1093 OW SOL 364 9.635 19.206 24.800 1.00 0.00 O +ATOM 1094 HW1 SOL 364 9.097 19.827 25.370 1.00 0.00 H +ATOM 1095 HW2 SOL 364 10.251 18.762 25.452 1.00 0.00 H +ATOM 1096 OW SOL 365 14.658 26.293 14.899 1.00 0.00 O +ATOM 1097 HW1 SOL 365 14.872 25.976 13.975 1.00 0.00 H +ATOM 1098 HW2 SOL 365 15.201 27.127 14.994 1.00 0.00 H +ATOM 1099 OW SOL 366 13.759 14.754 20.145 1.00 0.00 O +ATOM 1100 HW1 SOL 366 13.554 14.035 19.482 1.00 0.00 H +ATOM 1101 HW2 SOL 366 14.756 14.731 20.219 1.00 0.00 H +ATOM 1102 OW SOL 367 12.001 14.814 10.866 1.00 0.00 O +ATOM 1103 HW1 SOL 367 12.869 14.379 10.626 1.00 0.00 H +ATOM 1104 HW2 SOL 367 11.604 15.053 9.980 1.00 0.00 H +ATOM 1105 OW SOL 368 18.668 20.118 8.220 1.00 0.00 O +ATOM 1106 HW1 SOL 368 17.814 20.193 8.735 1.00 0.00 H +ATOM 1107 HW2 SOL 368 18.404 19.611 7.399 1.00 0.00 H +ATOM 1108 OW SOL 369 23.926 13.005 24.371 1.00 0.00 O +ATOM 1109 HW1 SOL 369 23.334 13.133 23.575 1.00 0.00 H +ATOM 1110 HW2 SOL 369 24.838 12.905 23.974 1.00 0.00 H +ATOM 1111 OW SOL 370 23.517 7.462 17.110 1.00 0.00 O +ATOM 1112 HW1 SOL 370 24.488 7.690 17.189 1.00 0.00 H +ATOM 1113 HW2 SOL 370 23.088 8.336 16.880 1.00 0.00 H +ATOM 1114 OW SOL 371 26.357 18.637 14.769 1.00 0.00 O +ATOM 1115 HW1 SOL 371 26.316 19.578 14.433 1.00 0.00 H +ATOM 1116 HW2 SOL 371 27.258 18.319 14.472 1.00 0.00 H +ATOM 1117 OW SOL 372 21.116 28.517 20.056 1.00 0.00 O +ATOM 1118 HW1 SOL 372 20.534 27.824 19.631 1.00 0.00 H +ATOM 1119 HW2 SOL 372 21.533 28.985 19.277 1.00 0.00 H +ATOM 1120 OW SOL 373 27.604 11.145 20.199 1.00 0.00 O +ATOM 1121 HW1 SOL 373 27.072 11.634 20.889 1.00 0.00 H +ATOM 1122 HW2 SOL 373 28.093 10.450 20.726 1.00 0.00 H +ATOM 1123 OW SOL 374 11.692 16.705 31.095 1.00 0.00 O +ATOM 1124 HW1 SOL 374 10.808 16.892 30.666 1.00 0.00 H +ATOM 1125 HW2 SOL 374 12.254 16.366 30.340 1.00 0.00 H +ATOM 1126 OW SOL 375 17.350 29.821 30.443 1.00 0.00 O +ATOM 1127 HW1 SOL 375 17.988 29.961 29.686 1.00 0.00 H +ATOM 1128 HW2 SOL 375 17.740 29.048 30.941 1.00 0.00 H +ATOM 1129 OW SOL 376 16.689 13.349 21.122 1.00 0.00 O +ATOM 1130 HW1 SOL 376 16.772 12.656 21.838 1.00 0.00 H +ATOM 1131 HW2 SOL 376 16.237 14.113 21.584 1.00 0.00 H +ATOM 1132 OW SOL 377 15.870 18.012 32.581 1.00 0.00 O +ATOM 1133 HW1 SOL 377 15.987 18.011 31.588 1.00 0.00 H +ATOM 1134 HW2 SOL 377 16.784 17.796 32.926 1.00 0.00 H +ATOM 1135 OW SOL 378 18.304 16.070 15.111 1.00 0.00 O +ATOM 1136 HW1 SOL 378 18.299 17.006 14.760 1.00 0.00 H +ATOM 1137 HW2 SOL 378 17.907 15.536 14.364 1.00 0.00 H +ATOM 1138 OW SOL 379 18.903 20.198 10.486 1.00 0.00 O +ATOM 1139 HW1 SOL 379 19.030 19.297 10.901 1.00 0.00 H +ATOM 1140 HW2 SOL 379 19.667 20.733 10.846 1.00 0.00 H +ATOM 1141 OW SOL 380 22.502 15.710 17.837 1.00 0.00 O +ATOM 1142 HW1 SOL 380 22.313 15.970 18.784 1.00 0.00 H +ATOM 1143 HW2 SOL 380 22.606 16.588 17.368 1.00 0.00 H +ATOM 1144 OW SOL 381 29.683 30.062 19.831 1.00 0.00 O +ATOM 1145 HW1 SOL 381 29.674 29.784 20.792 1.00 0.00 H +ATOM 1146 HW2 SOL 381 28.829 30.570 19.724 1.00 0.00 H +ATOM 1147 OW SOL 382 26.170 27.205 27.204 1.00 0.00 O +ATOM 1148 HW1 SOL 382 26.836 26.494 27.429 1.00 0.00 H +ATOM 1149 HW2 SOL 382 25.555 27.210 27.993 1.00 0.00 H +ATOM 1150 OW SOL 383 16.106 13.386 18.542 1.00 0.00 O +ATOM 1151 HW1 SOL 383 16.962 13.868 18.728 1.00 0.00 H +ATOM 1152 HW2 SOL 383 15.997 12.785 19.334 1.00 0.00 H +ATOM 1153 OW SOL 384 18.518 21.201 17.289 1.00 0.00 O +ATOM 1154 HW1 SOL 384 18.236 20.768 16.433 1.00 0.00 H +ATOM 1155 HW2 SOL 384 19.194 21.879 17.000 1.00 0.00 H +ATOM 1156 OW SOL 385 27.338 17.916 28.534 1.00 0.00 O +ATOM 1157 HW1 SOL 385 27.345 17.201 29.232 1.00 0.00 H +ATOM 1158 HW2 SOL 385 27.179 18.754 29.056 1.00 0.00 H +ATOM 1159 OW SOL 386 22.872 26.440 9.393 1.00 0.00 O +ATOM 1160 HW1 SOL 386 22.770 25.847 10.192 1.00 0.00 H +ATOM 1161 HW2 SOL 386 22.487 27.312 9.696 1.00 0.00 H +ATOM 1162 OW SOL 387 26.300 16.482 16.316 1.00 0.00 O +ATOM 1163 HW1 SOL 387 25.677 16.528 17.097 1.00 0.00 H +ATOM 1164 HW2 SOL 387 25.909 15.761 15.744 1.00 0.00 H +ATOM 1165 OW SOL 388 25.715 22.803 30.761 1.00 0.00 O +ATOM 1166 HW1 SOL 388 26.272 21.975 30.708 1.00 0.00 H +ATOM 1167 HW2 SOL 388 26.349 23.531 30.501 1.00 0.00 H +ATOM 1168 OW SOL 389 24.335 9.089 13.169 1.00 0.00 O +ATOM 1169 HW1 SOL 389 24.710 8.808 14.052 1.00 0.00 H +ATOM 1170 HW2 SOL 389 24.584 8.337 12.558 1.00 0.00 H +ATOM 1171 OW SOL 390 19.492 13.050 28.693 1.00 0.00 O +ATOM 1172 HW1 SOL 390 18.690 12.532 28.990 1.00 0.00 H +ATOM 1173 HW2 SOL 390 19.954 12.428 28.062 1.00 0.00 H +ATOM 1174 OW SOL 391 15.319 18.192 20.811 1.00 0.00 O +ATOM 1175 HW1 SOL 391 15.078 18.658 19.960 1.00 0.00 H +ATOM 1176 HW2 SOL 391 16.106 18.708 21.148 1.00 0.00 H +ATOM 1177 OW SOL 392 10.011 10.867 21.045 1.00 0.00 O +ATOM 1178 HW1 SOL 392 10.224 10.284 20.261 1.00 0.00 H +ATOM 1179 HW2 SOL 392 9.590 11.674 20.630 1.00 0.00 H +ATOM 1180 OW SOL 393 29.350 11.459 25.227 1.00 0.00 O +ATOM 1181 HW1 SOL 393 30.300 11.760 25.311 1.00 0.00 H +ATOM 1182 HW2 SOL 393 29.123 11.659 24.275 1.00 0.00 H +ATOM 1183 OW SOL 394 12.469 18.947 30.412 1.00 0.00 O +ATOM 1184 HW1 SOL 394 11.739 19.586 30.172 1.00 0.00 H +ATOM 1185 HW2 SOL 394 12.924 18.769 29.540 1.00 0.00 H +ATOM 1186 OW SOL 395 27.922 15.175 20.298 1.00 0.00 O +ATOM 1187 HW1 SOL 395 27.229 15.856 20.059 1.00 0.00 H +ATOM 1188 HW2 SOL 395 27.389 14.420 20.680 1.00 0.00 H +ATOM 1189 OW SOL 396 16.812 9.336 28.303 1.00 0.00 O +ATOM 1190 HW1 SOL 396 16.960 9.171 29.278 1.00 0.00 H +ATOM 1191 HW2 SOL 396 16.286 8.540 28.006 1.00 0.00 H +ATOM 1192 OW SOL 397 15.418 29.692 28.828 1.00 0.00 O +ATOM 1193 HW1 SOL 397 16.073 30.447 28.800 1.00 0.00 H +ATOM 1194 HW2 SOL 397 15.156 29.643 29.792 1.00 0.00 H +ATOM 1195 OW SOL 398 27.811 30.191 14.603 1.00 0.00 O +ATOM 1196 HW1 SOL 398 27.420 31.110 14.628 1.00 0.00 H +ATOM 1197 HW2 SOL 398 27.684 29.906 13.653 1.00 0.00 H +ATOM 1198 OW SOL 399 11.736 20.569 9.793 1.00 0.00 O +ATOM 1199 HW1 SOL 399 11.736 20.456 8.800 1.00 0.00 H +ATOM 1200 HW2 SOL 399 10.834 20.237 10.069 1.00 0.00 H +ATOM 1201 OW SOL 400 15.485 14.225 11.483 1.00 0.00 O +ATOM 1202 HW1 SOL 400 15.008 14.268 10.605 1.00 0.00 H +ATOM 1203 HW2 SOL 400 16.443 14.371 11.237 1.00 0.00 H +ATOM 1204 OW SOL 401 12.709 30.471 13.919 1.00 0.00 O +ATOM 1205 HW1 SOL 401 11.788 30.503 14.307 1.00 0.00 H +ATOM 1206 HW2 SOL 401 13.084 29.615 14.272 1.00 0.00 H +ATOM 1207 OW SOL 402 31.111 20.994 19.932 1.00 0.00 O +ATOM 1208 HW1 SOL 402 31.576 21.475 20.675 1.00 0.00 H +ATOM 1209 HW2 SOL 402 30.467 20.394 20.407 1.00 0.00 H +ATOM 1210 OW SOL 403 24.062 30.747 23.377 1.00 0.00 O +ATOM 1211 HW1 SOL 403 24.332 31.552 23.905 1.00 0.00 H +ATOM 1212 HW2 SOL 403 24.483 30.900 22.483 1.00 0.00 H +ATOM 1213 OW SOL 404 18.431 11.951 18.140 1.00 0.00 O +ATOM 1214 HW1 SOL 404 17.742 11.640 17.485 1.00 0.00 H +ATOM 1215 HW2 SOL 404 17.895 12.194 18.948 1.00 0.00 H +ATOM 1216 OW SOL 405 16.283 31.157 26.623 1.00 0.00 O +ATOM 1217 HW1 SOL 405 16.910 31.868 26.305 1.00 0.00 H +ATOM 1218 HW2 SOL 405 16.305 30.478 25.890 1.00 0.00 H +ATOM 1219 OW SOL 406 18.803 21.710 12.232 1.00 0.00 O +ATOM 1220 HW1 SOL 406 18.994 22.675 12.415 1.00 0.00 H +ATOM 1221 HW2 SOL 406 17.880 21.581 12.593 1.00 0.00 H +ATOM 1222 OW SOL 407 11.286 24.629 11.978 1.00 0.00 O +ATOM 1223 HW1 SOL 407 10.390 25.020 12.189 1.00 0.00 H +ATOM 1224 HW2 SOL 407 11.927 25.339 12.271 1.00 0.00 H +ATOM 1225 OW SOL 408 25.149 18.535 17.370 1.00 0.00 O +ATOM 1226 HW1 SOL 408 25.862 18.381 16.686 1.00 0.00 H +ATOM 1227 HW2 SOL 408 24.761 19.420 17.110 1.00 0.00 H +ATOM 1228 OW SOL 409 19.328 20.068 13.042 1.00 0.00 O +ATOM 1229 HW1 SOL 409 18.576 19.495 12.717 1.00 0.00 H +ATOM 1230 HW2 SOL 409 19.812 19.477 13.687 1.00 0.00 H +ATOM 1231 OW SOL 410 21.237 25.471 27.521 1.00 0.00 O +ATOM 1232 HW1 SOL 410 21.435 24.646 28.050 1.00 0.00 H +ATOM 1233 HW2 SOL 410 20.625 25.992 28.116 1.00 0.00 H +ATOM 1234 OW SOL 411 12.074 20.398 27.067 1.00 0.00 O +ATOM 1235 HW1 SOL 411 12.603 19.796 27.664 1.00 0.00 H +ATOM 1236 HW2 SOL 411 11.489 20.905 27.700 1.00 0.00 H +ATOM 1237 OW SOL 412 13.812 21.589 25.906 1.00 0.00 O +ATOM 1238 HW1 SOL 412 12.974 21.098 25.669 1.00 0.00 H +ATOM 1239 HW2 SOL 412 14.451 20.860 26.151 1.00 0.00 H +ATOM 1240 OW SOL 413 25.688 30.704 27.010 1.00 0.00 O +ATOM 1241 HW1 SOL 413 25.097 30.864 26.221 1.00 0.00 H +ATOM 1242 HW2 SOL 413 25.225 31.186 27.754 1.00 0.00 H +ATOM 1243 OW SOL 414 13.208 18.032 32.434 1.00 0.00 O +ATOM 1244 HW1 SOL 414 14.078 18.249 31.993 1.00 0.00 H +ATOM 1245 HW2 SOL 414 12.655 18.852 32.282 1.00 0.00 H +ATOM 1246 OW SOL 415 7.108 16.434 22.080 1.00 0.00 O +ATOM 1247 HW1 SOL 415 7.484 17.358 22.011 1.00 0.00 H +ATOM 1248 HW2 SOL 415 7.761 15.875 21.567 1.00 0.00 H +ATOM 1249 OW SOL 416 14.774 20.761 17.474 1.00 0.00 O +ATOM 1250 HW1 SOL 416 14.703 19.946 18.048 1.00 0.00 H +ATOM 1251 HW2 SOL 416 15.365 20.469 16.722 1.00 0.00 H +ATOM 1252 OW SOL 417 25.788 20.505 20.425 1.00 0.00 O +ATOM 1253 HW1 SOL 417 24.806 20.348 20.318 1.00 0.00 H +ATOM 1254 HW2 SOL 417 26.199 19.650 20.108 1.00 0.00 H +ATOM 1255 OW SOL 418 9.167 20.054 18.678 1.00 0.00 O +ATOM 1256 HW1 SOL 418 8.771 19.152 18.849 1.00 0.00 H +ATOM 1257 HW2 SOL 418 10.121 19.854 18.456 1.00 0.00 H +ATOM 1258 OW SOL 419 9.447 26.979 21.497 1.00 0.00 O +ATOM 1259 HW1 SOL 419 9.976 26.656 20.713 1.00 0.00 H +ATOM 1260 HW2 SOL 419 8.504 26.750 21.255 1.00 0.00 H +ATOM 1261 OW SOL 420 18.650 8.256 26.647 1.00 0.00 O +ATOM 1262 HW1 SOL 420 19.333 8.559 27.311 1.00 0.00 H +ATOM 1263 HW2 SOL 420 18.178 9.099 26.392 1.00 0.00 H +ATOM 1264 OW SOL 421 15.908 15.453 17.743 1.00 0.00 O +ATOM 1265 HW1 SOL 421 15.775 14.632 17.188 1.00 0.00 H +ATOM 1266 HW2 SOL 421 15.282 15.322 18.512 1.00 0.00 H +ATOM 1267 OW SOL 422 11.188 23.471 19.185 1.00 0.00 O +ATOM 1268 HW1 SOL 422 11.046 23.246 18.221 1.00 0.00 H +ATOM 1269 HW2 SOL 422 10.980 22.615 19.659 1.00 0.00 H +ATOM 1270 OW SOL 423 29.510 25.440 22.026 1.00 0.00 O +ATOM 1271 HW1 SOL 423 28.759 25.853 22.540 1.00 0.00 H +ATOM 1272 HW2 SOL 423 29.659 24.566 22.487 1.00 0.00 H +ATOM 1273 OW SOL 424 15.725 17.515 14.579 1.00 0.00 O +ATOM 1274 HW1 SOL 424 15.688 18.487 14.813 1.00 0.00 H +ATOM 1275 HW2 SOL 424 16.285 17.119 15.307 1.00 0.00 H +ATOM 1276 OW SOL 425 18.623 29.156 26.325 1.00 0.00 O +ATOM 1277 HW1 SOL 425 18.714 29.852 25.612 1.00 0.00 H +ATOM 1278 HW2 SOL 425 18.470 28.311 25.812 1.00 0.00 H +ATOM 1279 OW SOL 426 21.211 9.001 15.334 1.00 0.00 O +ATOM 1280 HW1 SOL 426 20.960 8.753 14.399 1.00 0.00 H +ATOM 1281 HW2 SOL 426 21.147 9.998 15.339 1.00 0.00 H +ATOM 1282 OW SOL 427 19.904 17.241 23.554 1.00 0.00 O +ATOM 1283 HW1 SOL 427 19.290 16.757 22.932 1.00 0.00 H +ATOM 1284 HW2 SOL 427 19.962 16.637 24.348 1.00 0.00 H +ATOM 1285 OW SOL 428 21.748 11.771 22.640 1.00 0.00 O +ATOM 1286 HW1 SOL 428 21.852 12.618 22.120 1.00 0.00 H +ATOM 1287 HW2 SOL 428 21.788 12.072 23.593 1.00 0.00 H +ATOM 1288 OW SOL 429 24.392 10.424 15.644 1.00 0.00 O +ATOM 1289 HW1 SOL 429 25.310 10.820 15.617 1.00 0.00 H +ATOM 1290 HW2 SOL 429 23.962 10.771 14.811 1.00 0.00 H +ATOM 1291 OW SOL 430 10.495 24.796 24.754 1.00 0.00 O +ATOM 1292 HW1 SOL 430 9.585 25.143 24.981 1.00 0.00 H +ATOM 1293 HW2 SOL 430 11.113 25.458 25.178 1.00 0.00 H +ATOM 1294 OW SOL 431 25.149 15.809 11.203 1.00 0.00 O +ATOM 1295 HW1 SOL 431 24.365 15.298 10.851 1.00 0.00 H +ATOM 1296 HW2 SOL 431 24.776 16.298 11.992 1.00 0.00 H +ATOM 1297 OW SOL 432 22.707 30.090 25.598 1.00 0.00 O +ATOM 1298 HW1 SOL 432 22.038 29.827 26.292 1.00 0.00 H +ATOM 1299 HW2 SOL 432 23.157 30.890 25.995 1.00 0.00 H +TER +ENDMDL diff --git a/examples/latte_interface/bomd/coords_2955.pdb b/examples/latte_interface/bomd/coords_2955.pdb new file mode 100644 index 00000000..04974ee5 --- /dev/null +++ b/examples/latte_interface/bomd/coords_2955.pdb @@ -0,0 +1,2961 @@ +TITLE my_single_water.xyz +REMARK THIS IS A SIMULATION BOX +CRYST1 31.230 31.230 31.230 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H HOH 0 15.009 16.295 15.615 1.00 0.00 H +ATOM 2 O HOH 1 15.427 15.434 15.615 1.00 0.00 O +ATOM 3 H HOH 0 16.408 15.115 15.615 1.00 0.00 H +ATOM 4 OW SOL 1 5.690 12.751 11.651 1.00 0.00 O +ATOM 5 HW1 SOL 1 4.760 12.681 11.281 1.00 0.00 H +ATOM 6 HW2 SOL 1 5.800 13.641 12.091 1.00 0.00 H +ATOM 7 OW SOL 2 15.551 15.111 7.030 1.00 0.00 O +ATOM 8 HW1 SOL 2 14.981 14.951 7.840 1.00 0.00 H +ATOM 9 HW2 SOL 2 14.961 15.211 6.230 1.00 0.00 H +ATOM 10 OW SOL 3 17.431 6.180 8.560 1.00 0.00 O +ATOM 11 HW1 SOL 3 17.761 7.120 8.560 1.00 0.00 H +ATOM 12 HW2 SOL 3 17.941 5.640 9.220 1.00 0.00 H +ATOM 13 OW SOL 4 11.351 7.030 7.170 1.00 0.00 O +ATOM 14 HW1 SOL 4 11.921 7.810 6.920 1.00 0.00 H +ATOM 15 HW2 SOL 4 10.751 7.290 7.930 1.00 0.00 H +ATOM 16 OW SOL 5 17.551 6.070 2.310 1.00 0.00 O +ATOM 17 HW1 SOL 5 17.431 5.940 1.320 1.00 0.00 H +ATOM 18 HW2 SOL 5 17.251 5.260 2.800 1.00 0.00 H +ATOM 19 OW SOL 6 7.680 11.441 10.231 1.00 0.00 O +ATOM 20 HW1 SOL 6 6.900 11.611 10.831 1.00 0.00 H +ATOM 21 HW2 SOL 6 8.020 12.311 9.871 1.00 0.00 H +ATOM 22 OW SOL 7 8.500 7.980 18.231 1.00 0.00 O +ATOM 23 HW1 SOL 7 8.460 8.740 18.881 1.00 0.00 H +ATOM 24 HW2 SOL 7 8.720 8.340 17.321 1.00 0.00 H +ATOM 25 OW SOL 8 6.850 10.121 6.650 1.00 0.00 O +ATOM 26 HW1 SOL 8 7.540 9.961 7.350 1.00 0.00 H +ATOM 27 HW2 SOL 8 6.120 10.691 7.030 1.00 0.00 H +ATOM 28 OW SOL 9 6.860 11.611 18.031 1.00 0.00 O +ATOM 29 HW1 SOL 9 7.460 12.401 18.171 1.00 0.00 H +ATOM 30 HW2 SOL 9 6.000 11.921 17.621 1.00 0.00 H +ATOM 31 OW SOL 10 14.601 15.051 13.391 1.00 0.00 O +ATOM 32 HW1 SOL 10 14.841 15.991 13.651 1.00 0.00 H +ATOM 33 HW2 SOL 10 14.441 14.511 14.211 1.00 0.00 H +ATOM 34 OW SOL 11 4.380 3.920 14.991 1.00 0.00 O +ATOM 35 HW1 SOL 11 5.200 3.360 15.081 1.00 0.00 H +ATOM 36 HW2 SOL 11 3.570 3.340 15.031 1.00 0.00 H +ATOM 37 OW SOL 12 16.031 4.470 7.370 1.00 0.00 O +ATOM 38 HW1 SOL 12 15.291 4.930 6.870 1.00 0.00 H +ATOM 39 HW2 SOL 12 16.541 5.150 7.900 1.00 0.00 H +ATOM 40 OW SOL 13 11.271 13.411 16.901 1.00 0.00 O +ATOM 41 HW1 SOL 13 11.741 13.411 17.781 1.00 0.00 H +ATOM 42 HW2 SOL 13 10.791 12.541 16.791 1.00 0.00 H +ATOM 43 OW SOL 14 2.400 10.911 8.860 1.00 0.00 O +ATOM 44 HW1 SOL 14 2.540 10.071 9.380 1.00 0.00 H +ATOM 45 HW2 SOL 14 1.850 11.551 9.410 1.00 0.00 H +ATOM 46 OW SOL 15 6.200 17.861 14.391 1.00 0.00 O +ATOM 47 HW1 SOL 15 5.280 17.691 14.741 1.00 0.00 H +ATOM 48 HW2 SOL 15 6.480 18.781 14.651 1.00 0.00 H +ATOM 49 OW SOL 16 6.060 9.641 1.230 1.00 0.00 O +ATOM 50 HW1 SOL 16 6.130 10.481 0.690 1.00 0.00 H +ATOM 51 HW2 SOL 16 6.520 9.771 2.110 1.00 0.00 H +ATOM 52 OW SOL 17 15.941 1.140 14.801 1.00 0.00 O +ATOM 53 HW1 SOL 17 15.761 1.810 14.081 1.00 0.00 H +ATOM 54 HW2 SOL 17 15.911 1.600 15.691 1.00 0.00 H +ATOM 55 OW SOL 18 1.220 6.430 5.630 1.00 0.00 O +ATOM 56 HW1 SOL 18 0.770 5.550 5.800 1.00 0.00 H +ATOM 57 HW2 SOL 18 1.210 6.970 6.470 1.00 0.00 H +ATOM 58 OW SOL 19 18.421 17.671 3.590 1.00 0.00 O +ATOM 59 HW1 SOL 19 18.961 17.381 4.390 1.00 0.00 H +ATOM 60 HW2 SOL 19 18.721 18.571 3.300 1.00 0.00 H +ATOM 61 OW SOL 20 16.891 9.220 6.120 1.00 0.00 O +ATOM 62 HW1 SOL 20 17.841 8.930 6.200 1.00 0.00 H +ATOM 63 HW2 SOL 20 16.811 9.870 5.370 1.00 0.00 H +ATOM 64 OW SOL 21 16.411 11.081 4.320 1.00 0.00 O +ATOM 65 HW1 SOL 21 17.271 11.101 3.800 1.00 0.00 H +ATOM 66 HW2 SOL 21 16.551 11.551 5.200 1.00 0.00 H +ATOM 67 OW SOL 22 1.130 7.370 15.971 1.00 0.00 O +ATOM 68 HW1 SOL 22 2.010 7.240 16.421 1.00 0.00 H +ATOM 69 HW2 SOL 22 1.000 8.340 15.751 1.00 0.00 H +ATOM 70 OW SOL 23 6.130 13.651 7.260 1.00 0.00 O +ATOM 71 HW1 SOL 23 5.640 12.781 7.350 1.00 0.00 H +ATOM 72 HW2 SOL 23 5.900 14.081 6.390 1.00 0.00 H +ATOM 73 OW SOL 24 12.931 12.281 14.231 1.00 0.00 O +ATOM 74 HW1 SOL 24 13.301 11.551 13.651 1.00 0.00 H +ATOM 75 HW2 SOL 24 13.451 12.331 15.081 1.00 0.00 H +ATOM 76 OW SOL 25 8.090 0.040 5.020 1.00 0.00 O +ATOM 77 HW1 SOL 25 8.490 0.950 4.930 1.00 0.00 H +ATOM 78 HW2 SOL 25 7.090 0.120 5.080 1.00 0.00 H +ATOM 79 OW SOL 26 15.251 9.991 1.900 1.00 0.00 O +ATOM 80 HW1 SOL 26 14.621 9.231 2.030 1.00 0.00 H +ATOM 81 HW2 SOL 26 15.731 10.171 2.760 1.00 0.00 H +ATOM 82 OW SOL 27 11.871 17.921 16.161 1.00 0.00 O +ATOM 83 HW1 SOL 27 12.111 18.521 15.401 1.00 0.00 H +ATOM 84 HW2 SOL 27 11.941 16.971 15.861 1.00 0.00 H +ATOM 85 OW SOL 28 3.170 2.510 18.011 1.00 0.00 O +ATOM 86 HW1 SOL 28 3.880 3.220 18.071 1.00 0.00 H +ATOM 87 HW2 SOL 28 2.290 2.900 18.291 1.00 0.00 H +ATOM 88 OW SOL 29 14.661 14.171 9.531 1.00 0.00 O +ATOM 89 HW1 SOL 29 14.071 14.231 10.331 1.00 0.00 H +ATOM 90 HW2 SOL 29 14.511 13.291 9.071 1.00 0.00 H +ATOM 91 OW SOL 30 16.671 17.141 5.720 1.00 0.00 O +ATOM 92 HW1 SOL 30 16.261 16.911 4.840 1.00 0.00 H +ATOM 93 HW2 SOL 30 16.491 16.401 6.370 1.00 0.00 H +ATOM 94 OW SOL 31 5.980 7.290 2.700 1.00 0.00 O +ATOM 95 HW1 SOL 31 6.220 7.980 2.020 1.00 0.00 H +ATOM 96 HW2 SOL 31 5.200 7.620 3.240 1.00 0.00 H +ATOM 97 OW SOL 32 12.811 3.450 9.441 1.00 0.00 O +ATOM 98 HW1 SOL 32 11.951 2.950 9.311 1.00 0.00 H +ATOM 99 HW2 SOL 32 13.431 2.910 10.001 1.00 0.00 H +ATOM 100 OW SOL 33 15.761 16.621 3.070 1.00 0.00 O +ATOM 101 HW1 SOL 33 16.651 17.081 3.100 1.00 0.00 H +ATOM 102 HW2 SOL 33 15.551 16.381 2.120 1.00 0.00 H +ATOM 103 OW SOL 34 8.070 6.050 14.651 1.00 0.00 O +ATOM 104 HW1 SOL 34 7.600 6.020 15.541 1.00 0.00 H +ATOM 105 HW2 SOL 34 7.560 5.500 13.991 1.00 0.00 H +ATOM 106 OW SOL 35 13.941 4.690 16.741 1.00 0.00 O +ATOM 107 HW1 SOL 35 13.741 5.120 17.621 1.00 0.00 H +ATOM 108 HW2 SOL 35 14.721 4.070 16.831 1.00 0.00 H +ATOM 109 OW SOL 36 9.731 8.900 15.721 1.00 0.00 O +ATOM 110 HW1 SOL 36 10.191 8.060 15.431 1.00 0.00 H +ATOM 111 HW2 SOL 36 9.171 9.240 14.971 1.00 0.00 H +ATOM 112 OW SOL 37 9.911 4.100 12.421 1.00 0.00 O +ATOM 113 HW1 SOL 37 9.141 4.440 12.961 1.00 0.00 H +ATOM 114 HW2 SOL 37 9.571 3.590 11.631 1.00 0.00 H +ATOM 115 OW SOL 38 10.411 7.010 4.290 1.00 0.00 O +ATOM 116 HW1 SOL 38 10.671 6.970 5.250 1.00 0.00 H +ATOM 117 HW2 SOL 38 9.561 6.500 4.150 1.00 0.00 H +ATOM 118 OW SOL 39 8.650 3.480 1.950 1.00 0.00 O +ATOM 119 HW1 SOL 39 9.240 4.110 1.460 1.00 0.00 H +ATOM 120 HW2 SOL 39 8.840 2.540 1.660 1.00 0.00 H +ATOM 121 OW SOL 40 17.191 5.850 18.311 1.00 0.00 O +ATOM 122 HW1 SOL 40 16.931 6.740 17.951 1.00 0.00 H +ATOM 123 HW2 SOL 40 17.171 5.170 17.581 1.00 0.00 H +ATOM 124 OW SOL 41 13.621 11.441 5.450 1.00 0.00 O +ATOM 125 HW1 SOL 41 14.451 11.151 4.970 1.00 0.00 H +ATOM 126 HW2 SOL 41 13.131 12.111 4.890 1.00 0.00 H +ATOM 127 OW SOL 42 5.500 1.960 8.850 1.00 0.00 O +ATOM 128 HW1 SOL 42 5.450 1.910 9.850 1.00 0.00 H +ATOM 129 HW2 SOL 42 5.520 2.920 8.560 1.00 0.00 H +ATOM 130 OW SOL 43 10.081 14.561 4.770 1.00 0.00 O +ATOM 131 HW1 SOL 43 9.621 15.281 4.250 1.00 0.00 H +ATOM 132 HW2 SOL 43 10.041 14.761 5.750 1.00 0.00 H +ATOM 133 OW SOL 44 3.510 18.011 8.530 1.00 0.00 O +ATOM 134 HW1 SOL 44 4.010 17.151 8.590 1.00 0.00 H +ATOM 135 HW2 SOL 44 4.160 18.781 8.500 1.00 0.00 H +ATOM 136 OW SOL 45 17.951 10.661 8.730 1.00 0.00 O +ATOM 137 HW1 SOL 45 17.331 10.511 7.970 1.00 0.00 H +ATOM 138 HW2 SOL 45 17.431 10.771 9.580 1.00 0.00 H +ATOM 139 OW SOL 46 12.271 15.501 15.061 1.00 0.00 O +ATOM 140 HW1 SOL 46 12.331 14.731 15.701 1.00 0.00 H +ATOM 141 HW2 SOL 46 11.751 15.241 14.261 1.00 0.00 H +ATOM 142 OW SOL 47 3.210 9.431 2.420 1.00 0.00 O +ATOM 143 HW1 SOL 47 4.030 9.821 2.000 1.00 0.00 H +ATOM 144 HW2 SOL 47 2.940 8.611 1.930 1.00 0.00 H +ATOM 145 OW SOL 48 14.581 7.350 7.280 1.00 0.00 O +ATOM 146 HW1 SOL 48 14.531 6.700 8.030 1.00 0.00 H +ATOM 147 HW2 SOL 48 15.381 7.940 7.410 1.00 0.00 H +ATOM 148 OW SOL 49 4.610 12.661 17.271 1.00 0.00 O +ATOM 149 HW1 SOL 49 4.110 12.671 16.411 1.00 0.00 H +ATOM 150 HW2 SOL 49 3.980 12.481 18.031 1.00 0.00 H +ATOM 151 OW SOL 50 11.111 17.761 2.370 1.00 0.00 O +ATOM 152 HW1 SOL 50 10.511 17.141 2.870 1.00 0.00 H +ATOM 153 HW2 SOL 50 11.421 17.321 1.520 1.00 0.00 H +ATOM 154 OW SOL 51 2.020 2.850 14.981 1.00 0.00 O +ATOM 155 HW1 SOL 51 1.220 3.450 14.851 1.00 0.00 H +ATOM 156 HW2 SOL 51 1.920 2.360 15.841 1.00 0.00 H +ATOM 157 OW SOL 52 16.321 13.771 0.810 1.00 0.00 O +ATOM 158 HW1 SOL 52 16.001 14.711 0.710 1.00 0.00 H +ATOM 159 HW2 SOL 52 15.561 13.141 0.690 1.00 0.00 H +ATOM 160 OW SOL 53 4.640 17.431 3.230 1.00 0.00 O +ATOM 161 HW1 SOL 53 4.970 17.821 4.090 1.00 0.00 H +ATOM 162 HW2 SOL 53 5.400 17.361 2.580 1.00 0.00 H +ATOM 163 OW SOL 54 14.001 1.070 4.260 1.00 0.00 O +ATOM 164 HW1 SOL 54 13.761 0.700 3.360 1.00 0.00 H +ATOM 165 HW2 SOL 54 14.991 1.230 4.300 1.00 0.00 H +ATOM 166 OW SOL 55 2.490 17.851 12.411 1.00 0.00 O +ATOM 167 HW1 SOL 55 3.060 17.201 12.911 1.00 0.00 H +ATOM 168 HW2 SOL 55 2.330 17.521 11.481 1.00 0.00 H +ATOM 169 OW SOL 56 9.401 16.981 9.040 1.00 0.00 O +ATOM 170 HW1 SOL 56 10.201 16.411 9.250 1.00 0.00 H +ATOM 171 HW2 SOL 56 8.911 16.581 8.270 1.00 0.00 H +ATOM 172 OW SOL 57 3.820 7.000 4.800 1.00 0.00 O +ATOM 173 HW1 SOL 57 4.270 6.100 4.770 1.00 0.00 H +ATOM 174 HW2 SOL 57 2.880 6.890 5.130 1.00 0.00 H +ATOM 175 OW SOL 58 15.471 2.220 17.291 1.00 0.00 O +ATOM 176 HW1 SOL 58 15.421 2.590 18.211 1.00 0.00 H +ATOM 177 HW2 SOL 58 14.751 1.530 17.171 1.00 0.00 H +ATOM 178 OW SOL 59 6.140 1.220 1.170 1.00 0.00 O +ATOM 179 HW1 SOL 59 7.120 1.000 1.240 1.00 0.00 H +ATOM 180 HW2 SOL 59 5.830 1.050 0.240 1.00 0.00 H +ATOM 181 OW SOL 60 7.810 2.640 17.491 1.00 0.00 O +ATOM 182 HW1 SOL 60 8.480 2.030 17.921 1.00 0.00 H +ATOM 183 HW2 SOL 60 7.080 2.830 18.141 1.00 0.00 H +ATOM 184 OW SOL 61 8.880 15.141 11.951 1.00 0.00 O +ATOM 185 HW1 SOL 61 8.650 14.891 11.011 1.00 0.00 H +ATOM 186 HW2 SOL 61 9.490 14.451 12.341 1.00 0.00 H +ATOM 187 OW SOL 62 13.511 5.900 14.331 1.00 0.00 O +ATOM 188 HW1 SOL 62 13.791 5.470 15.181 1.00 0.00 H +ATOM 189 HW2 SOL 62 13.761 6.860 14.341 1.00 0.00 H +ATOM 190 OW SOL 63 8.030 14.021 9.240 1.00 0.00 O +ATOM 191 HW1 SOL 63 8.930 14.161 8.820 1.00 0.00 H +ATOM 192 HW2 SOL 63 7.320 14.041 8.530 1.00 0.00 H +ATOM 193 OW SOL 64 9.220 5.030 8.990 1.00 0.00 O +ATOM 194 HW1 SOL 64 8.970 4.940 8.030 1.00 0.00 H +ATOM 195 HW2 SOL 64 9.700 4.210 9.300 1.00 0.00 H +ATOM 196 OW SOL 65 5.390 0.640 5.120 1.00 0.00 O +ATOM 197 HW1 SOL 65 4.580 0.650 5.700 1.00 0.00 H +ATOM 198 HW2 SOL 65 5.420 1.470 4.570 1.00 0.00 H +ATOM 199 OW SOL 66 14.341 11.881 0.410 1.00 0.00 O +ATOM 200 HW1 SOL 66 14.661 11.121 0.980 1.00 0.00 H +ATOM 201 HW2 SOL 66 13.421 12.151 0.710 1.00 0.00 H +ATOM 202 OW SOL 67 2.970 0.350 1.710 1.00 0.00 O +ATOM 203 HW1 SOL 67 3.460 1.190 1.500 1.00 0.00 H +ATOM 204 HW2 SOL 67 3.590 -0.300 2.160 1.00 0.00 H +ATOM 205 OW SOL 68 9.351 2.360 4.800 1.00 0.00 O +ATOM 206 HW1 SOL 68 8.871 2.770 4.020 1.00 0.00 H +ATOM 207 HW2 SOL 68 10.341 2.340 4.610 1.00 0.00 H +ATOM 208 OW SOL 69 10.761 6.830 14.641 1.00 0.00 O +ATOM 209 HW1 SOL 69 9.961 6.220 14.671 1.00 0.00 H +ATOM 210 HW2 SOL 69 11.571 6.300 14.401 1.00 0.00 H +ATOM 211 OW SOL 70 12.271 15.701 7.930 1.00 0.00 O +ATOM 212 HW1 SOL 70 12.481 16.441 7.280 1.00 0.00 H +ATOM 213 HW2 SOL 70 12.951 15.701 8.660 1.00 0.00 H +ATOM 214 OW SOL 71 4.590 11.521 7.410 1.00 0.00 O +ATOM 215 HW1 SOL 71 3.880 11.251 8.060 1.00 0.00 H +ATOM 216 HW2 SOL 71 4.330 11.241 6.480 1.00 0.00 H +ATOM 217 OW SOL 72 12.711 17.971 5.910 1.00 0.00 O +ATOM 218 HW1 SOL 72 13.151 18.611 5.270 1.00 0.00 H +ATOM 219 HW2 SOL 72 12.211 18.491 6.610 1.00 0.00 H +ATOM 220 OW SOL 73 10.321 5.490 0.160 1.00 0.00 O +ATOM 221 HW1 SOL 73 9.911 6.310 -0.230 1.00 0.00 H +ATOM 222 HW2 SOL 73 10.961 5.750 0.890 1.00 0.00 H +ATOM 223 OW SOL 74 5.610 2.220 11.471 1.00 0.00 O +ATOM 224 HW1 SOL 74 5.990 1.380 11.841 1.00 0.00 H +ATOM 225 HW2 SOL 74 4.730 2.410 11.911 1.00 0.00 H +ATOM 226 OW SOL 75 8.660 4.540 6.420 1.00 0.00 O +ATOM 227 HW1 SOL 75 8.340 5.260 5.800 1.00 0.00 H +ATOM 228 HW2 SOL 75 8.900 3.730 5.890 1.00 0.00 H +ATOM 229 OW SOL 76 10.171 0.390 7.530 1.00 0.00 O +ATOM 230 HW1 SOL 76 9.451 0.440 6.840 1.00 0.00 H +ATOM 231 HW2 SOL 76 9.931 -0.300 8.220 1.00 0.00 H +ATOM 232 OW SOL 77 14.291 11.731 8.670 1.00 0.00 O +ATOM 233 HW1 SOL 77 13.741 10.891 8.600 1.00 0.00 H +ATOM 234 HW2 SOL 77 14.551 12.021 7.750 1.00 0.00 H +ATOM 235 OW SOL 78 14.661 5.900 9.921 1.00 0.00 O +ATOM 236 HW1 SOL 78 14.361 4.950 9.991 1.00 0.00 H +ATOM 237 HW2 SOL 78 15.391 6.060 10.581 1.00 0.00 H +ATOM 238 OW SOL 79 18.571 8.330 3.770 1.00 0.00 O +ATOM 239 HW1 SOL 79 18.991 7.690 4.410 1.00 0.00 H +ATOM 240 HW2 SOL 79 18.191 7.820 2.990 1.00 0.00 H +ATOM 241 OW SOL 80 4.880 13.851 1.740 1.00 0.00 O +ATOM 242 HW1 SOL 80 4.010 13.701 2.210 1.00 0.00 H +ATOM 243 HW2 SOL 80 4.710 14.111 0.790 1.00 0.00 H +ATOM 244 OW SOL 81 16.641 12.801 6.570 1.00 0.00 O +ATOM 245 HW1 SOL 81 17.631 12.881 6.710 1.00 0.00 H +ATOM 246 HW2 SOL 81 16.191 13.641 6.880 1.00 0.00 H +ATOM 247 OW SOL 82 13.901 5.750 0.780 1.00 0.00 O +ATOM 248 HW1 SOL 82 13.361 5.540 1.590 1.00 0.00 H +ATOM 249 HW2 SOL 82 14.811 5.340 0.870 1.00 0.00 H +ATOM 250 OW SOL 83 5.270 2.560 3.280 1.00 0.00 O +ATOM 251 HW1 SOL 83 5.540 1.970 2.530 1.00 0.00 H +ATOM 252 HW2 SOL 83 5.270 3.510 2.970 1.00 0.00 H +ATOM 253 OW SOL 84 17.541 12.231 15.881 1.00 0.00 O +ATOM 254 HW1 SOL 84 18.451 11.841 15.751 1.00 0.00 H +ATOM 255 HW2 SOL 84 17.621 13.191 16.121 1.00 0.00 H +ATOM 256 OW SOL 85 10.641 13.471 13.401 1.00 0.00 O +ATOM 257 HW1 SOL 85 9.841 13.241 13.951 1.00 0.00 H +ATOM 258 HW2 SOL 85 11.471 13.211 13.891 1.00 0.00 H +ATOM 259 OW SOL 86 11.111 11.951 11.001 1.00 0.00 O +ATOM 260 HW1 SOL 86 10.711 12.391 11.811 1.00 0.00 H +ATOM 261 HW2 SOL 86 10.701 12.321 10.171 1.00 0.00 H +ATOM 262 OW SOL 87 16.381 10.991 10.791 1.00 0.00 O +ATOM 263 HW1 SOL 87 16.431 11.801 11.381 1.00 0.00 H +ATOM 264 HW2 SOL 87 15.521 11.011 10.281 1.00 0.00 H +ATOM 265 OW SOL 88 9.150 0.890 14.021 1.00 0.00 O +ATOM 266 HW1 SOL 88 9.400 0.690 13.071 1.00 0.00 H +ATOM 267 HW2 SOL 88 9.870 1.450 14.441 1.00 0.00 H +ATOM 268 OW SOL 89 9.801 11.161 17.191 1.00 0.00 O +ATOM 269 HW1 SOL 89 8.811 11.221 17.291 1.00 0.00 H +ATOM 270 HW2 SOL 89 10.031 10.361 16.631 1.00 0.00 H +ATOM 271 OW SOL 90 7.050 10.501 3.680 1.00 0.00 O +ATOM 272 HW1 SOL 90 6.910 10.571 4.670 1.00 0.00 H +ATOM 273 HW2 SOL 90 7.890 9.991 3.500 1.00 0.00 H +ATOM 274 OW SOL 91 4.100 8.130 12.511 1.00 0.00 O +ATOM 275 HW1 SOL 91 4.960 8.250 13.011 1.00 0.00 H +ATOM 276 HW2 SOL 91 3.680 7.260 12.781 1.00 0.00 H +ATOM 277 OW SOL 92 12.741 3.860 12.621 1.00 0.00 O +ATOM 278 HW1 SOL 92 12.951 4.600 13.261 1.00 0.00 H +ATOM 279 HW2 SOL 92 11.851 4.030 12.191 1.00 0.00 H +ATOM 280 OW SOL 93 0.640 15.641 13.311 1.00 0.00 O +ATOM 281 HW1 SOL 93 0.180 16.461 12.971 1.00 0.00 H +ATOM 282 HW2 SOL 93 1.620 15.831 13.401 1.00 0.00 H +ATOM 283 OW SOL 94 3.670 11.001 5.010 1.00 0.00 O +ATOM 284 HW1 SOL 94 3.600 11.831 4.450 1.00 0.00 H +ATOM 285 HW2 SOL 94 3.710 10.201 4.410 1.00 0.00 H +ATOM 286 OW SOL 95 5.660 5.370 8.650 1.00 0.00 O +ATOM 287 HW1 SOL 95 5.780 6.030 7.910 1.00 0.00 H +ATOM 288 HW2 SOL 95 6.120 5.710 9.480 1.00 0.00 H +ATOM 289 OW SOL 96 12.521 13.481 3.880 1.00 0.00 O +ATOM 290 HW1 SOL 96 13.021 14.251 4.280 1.00 0.00 H +ATOM 291 HW2 SOL 96 11.571 13.501 4.200 1.00 0.00 H +ATOM 292 OW SOL 97 12.721 14.451 11.421 1.00 0.00 O +ATOM 293 HW1 SOL 97 13.191 14.581 12.291 1.00 0.00 H +ATOM 294 HW2 SOL 97 12.061 13.711 11.511 1.00 0.00 H +ATOM 295 OW SOL 98 15.821 6.390 4.720 1.00 0.00 O +ATOM 296 HW1 SOL 98 15.511 7.000 5.450 1.00 0.00 H +ATOM 297 HW2 SOL 98 16.321 6.910 4.030 1.00 0.00 H +ATOM 298 OW SOL 99 3.540 15.101 13.291 1.00 0.00 O +ATOM 299 HW1 SOL 99 3.330 14.661 12.421 1.00 0.00 H +ATOM 300 HW2 SOL 99 4.510 15.361 13.321 1.00 0.00 H +ATOM 301 OW SOL 100 4.020 7.510 15.981 1.00 0.00 O +ATOM 302 HW1 SOL 100 4.700 8.060 15.511 1.00 0.00 H +ATOM 303 HW2 SOL 100 4.420 6.630 16.251 1.00 0.00 H +ATOM 304 OW SOL 101 15.871 7.790 16.701 1.00 0.00 O +ATOM 305 HW1 SOL 101 14.951 8.170 16.651 1.00 0.00 H +ATOM 306 HW2 SOL 101 16.471 8.260 16.051 1.00 0.00 H +ATOM 307 OW SOL 102 10.131 1.050 17.701 1.00 0.00 O +ATOM 308 HW1 SOL 102 10.191 1.900 17.181 1.00 0.00 H +ATOM 309 HW2 SOL 102 10.451 0.290 17.131 1.00 0.00 H +ATOM 310 OW SOL 103 5.040 0.500 17.401 1.00 0.00 O +ATOM 311 HW1 SOL 103 4.620 -0.070 16.701 1.00 0.00 H +ATOM 312 HW2 SOL 103 4.380 1.190 17.721 1.00 0.00 H +ATOM 313 OW SOL 104 5.730 8.700 10.291 1.00 0.00 O +ATOM 314 HW1 SOL 104 6.170 9.590 10.201 1.00 0.00 H +ATOM 315 HW2 SOL 104 5.100 8.700 11.061 1.00 0.00 H +ATOM 316 OW SOL 105 13.601 8.620 10.451 1.00 0.00 O +ATOM 317 HW1 SOL 105 12.851 8.620 9.791 1.00 0.00 H +ATOM 318 HW2 SOL 105 13.971 7.700 10.541 1.00 0.00 H +ATOM 319 OW SOL 106 12.091 5.250 2.750 1.00 0.00 O +ATOM 320 HW1 SOL 106 12.221 4.410 3.290 1.00 0.00 H +ATOM 321 HW2 SOL 106 11.801 5.990 3.350 1.00 0.00 H +ATOM 322 OW SOL 107 0.370 13.101 12.821 1.00 0.00 O +ATOM 323 HW1 SOL 107 0.900 12.611 13.501 1.00 0.00 H +ATOM 324 HW2 SOL 107 0.590 14.081 12.871 1.00 0.00 H +ATOM 325 OW SOL 108 7.320 6.340 10.641 1.00 0.00 O +ATOM 326 HW1 SOL 108 7.910 6.080 9.881 1.00 0.00 H +ATOM 327 HW2 SOL 108 7.040 7.300 10.531 1.00 0.00 H +ATOM 328 OW SOL 109 17.281 9.351 18.541 1.00 0.00 O +ATOM 329 HW1 SOL 109 16.821 9.281 17.651 1.00 0.00 H +ATOM 330 HW2 SOL 109 16.661 9.791 19.201 1.00 0.00 H +ATOM 331 OW SOL 110 3.070 0.630 6.180 1.00 0.00 O +ATOM 332 HW1 SOL 110 2.960 1.570 6.510 1.00 0.00 H +ATOM 333 HW2 SOL 110 3.020 0.000 6.950 1.00 0.00 H +ATOM 334 OW SOL 111 16.221 3.670 3.740 1.00 0.00 O +ATOM 335 HW1 SOL 111 16.241 2.910 4.380 1.00 0.00 H +ATOM 336 HW2 SOL 111 15.741 4.440 4.140 1.00 0.00 H +ATOM 337 OW SOL 112 10.231 7.660 9.661 1.00 0.00 O +ATOM 338 HW1 SOL 112 10.381 7.870 10.621 1.00 0.00 H +ATOM 339 HW2 SOL 112 9.931 6.710 9.571 1.00 0.00 H +ATOM 340 OW SOL 113 9.801 15.731 17.001 1.00 0.00 O +ATOM 341 HW1 SOL 113 9.601 16.171 16.121 1.00 0.00 H +ATOM 342 HW2 SOL 113 10.191 14.821 16.841 1.00 0.00 H +ATOM 343 OW SOL 114 18.591 15.181 16.051 1.00 0.00 O +ATOM 344 HW1 SOL 114 18.731 15.451 15.101 1.00 0.00 H +ATOM 345 HW2 SOL 114 19.421 15.401 16.581 1.00 0.00 H +ATOM 346 OW SOL 115 3.500 8.980 18.041 1.00 0.00 O +ATOM 347 HW1 SOL 115 4.260 9.420 18.521 1.00 0.00 H +ATOM 348 HW2 SOL 115 3.850 8.510 17.221 1.00 0.00 H +ATOM 349 OW SOL 116 15.401 2.740 1.250 1.00 0.00 O +ATOM 350 HW1 SOL 116 14.791 1.990 1.480 1.00 0.00 H +ATOM 351 HW2 SOL 116 15.621 3.260 2.080 1.00 0.00 H +ATOM 352 OW SOL 117 13.031 8.380 0.420 1.00 0.00 O +ATOM 353 HW1 SOL 117 13.371 7.450 0.570 1.00 0.00 H +ATOM 354 HW2 SOL 117 13.211 8.650 -0.530 1.00 0.00 H +ATOM 355 OW SOL 118 10.681 13.331 8.490 1.00 0.00 O +ATOM 356 HW1 SOL 118 10.751 12.491 7.940 1.00 0.00 H +ATOM 357 HW2 SOL 118 11.301 14.021 8.130 1.00 0.00 H +ATOM 358 OW SOL 119 3.190 8.100 9.491 1.00 0.00 O +ATOM 359 HW1 SOL 119 4.120 8.460 9.541 1.00 0.00 H +ATOM 360 HW2 SOL 119 3.130 7.250 10.011 1.00 0.00 H +ATOM 361 OW SOL 120 3.390 5.090 10.061 1.00 0.00 O +ATOM 362 HW1 SOL 120 2.870 4.260 9.891 1.00 0.00 H +ATOM 363 HW2 SOL 120 4.160 5.140 9.421 1.00 0.00 H +ATOM 364 OW SOL 121 11.381 3.800 16.781 1.00 0.00 O +ATOM 365 HW1 SOL 121 10.931 4.430 17.421 1.00 0.00 H +ATOM 366 HW2 SOL 121 12.311 4.110 16.611 1.00 0.00 H +ATOM 367 OW SOL 122 11.601 2.070 14.771 1.00 0.00 O +ATOM 368 HW1 SOL 122 11.601 2.710 15.541 1.00 0.00 H +ATOM 369 HW2 SOL 122 11.881 2.550 13.941 1.00 0.00 H +ATOM 370 OW SOL 123 0.880 18.011 9.270 1.00 0.00 O +ATOM 371 HW1 SOL 123 0.460 17.151 9.000 1.00 0.00 H +ATOM 372 HW2 SOL 123 1.820 18.041 8.930 1.00 0.00 H +ATOM 373 OW SOL 124 5.040 15.681 9.100 1.00 0.00 O +ATOM 374 HW1 SOL 124 5.700 16.421 9.190 1.00 0.00 H +ATOM 375 HW2 SOL 124 5.480 14.891 8.680 1.00 0.00 H +ATOM 376 OW SOL 125 10.021 7.960 12.381 1.00 0.00 O +ATOM 377 HW1 SOL 125 10.431 7.640 13.241 1.00 0.00 H +ATOM 378 HW2 SOL 125 9.061 7.690 12.351 1.00 0.00 H +ATOM 379 OW SOL 126 0.400 5.440 11.141 1.00 0.00 O +ATOM 380 HW1 SOL 126 1.250 5.110 10.731 1.00 0.00 H +ATOM 381 HW2 SOL 126 0.530 5.590 12.121 1.00 0.00 H +ATOM 382 OW SOL 127 1.890 5.200 17.221 1.00 0.00 O +ATOM 383 HW1 SOL 127 2.480 4.800 16.521 1.00 0.00 H +ATOM 384 HW2 SOL 127 1.310 5.910 16.811 1.00 0.00 H +ATOM 385 OW SOL 128 13.691 9.501 16.601 1.00 0.00 O +ATOM 386 HW1 SOL 128 14.081 10.391 16.801 1.00 0.00 H +ATOM 387 HW2 SOL 128 13.791 9.301 15.631 1.00 0.00 H +ATOM 388 OW SOL 129 8.150 5.720 3.250 1.00 0.00 O +ATOM 389 HW1 SOL 129 8.220 4.830 2.790 1.00 0.00 H +ATOM 390 HW2 SOL 129 7.210 6.060 3.170 1.00 0.00 H +ATOM 391 OW SOL 130 16.571 6.040 12.061 1.00 0.00 O +ATOM 392 HW1 SOL 130 16.191 5.350 12.681 1.00 0.00 H +ATOM 393 HW2 SOL 130 17.391 5.680 11.621 1.00 0.00 H +ATOM 394 OW SOL 131 2.520 15.641 17.441 1.00 0.00 O +ATOM 395 HW1 SOL 131 2.220 16.211 18.201 1.00 0.00 H +ATOM 396 HW2 SOL 131 2.450 14.671 17.701 1.00 0.00 H +ATOM 397 OW SOL 132 6.710 4.640 12.691 1.00 0.00 O +ATOM 398 HW1 SOL 132 6.370 3.750 12.391 1.00 0.00 H +ATOM 399 HW2 SOL 132 6.970 5.180 11.891 1.00 0.00 H +ATOM 400 OW SOL 133 9.300 16.781 14.651 1.00 0.00 O +ATOM 401 HW1 SOL 133 9.060 16.601 13.701 1.00 0.00 H +ATOM 402 HW2 SOL 133 9.600 17.721 14.751 1.00 0.00 H +ATOM 403 OW SOL 134 4.730 5.000 1.910 1.00 0.00 O +ATOM 404 HW1 SOL 134 5.340 5.800 1.950 1.00 0.00 H +ATOM 405 HW2 SOL 134 3.780 5.310 1.980 1.00 0.00 H +ATOM 406 OW SOL 135 1.590 11.371 14.661 1.00 0.00 O +ATOM 407 HW1 SOL 135 1.810 10.761 15.421 1.00 0.00 H +ATOM 408 HW2 SOL 135 1.690 10.881 13.801 1.00 0.00 H +ATOM 409 OW SOL 136 13.471 10.591 12.341 1.00 0.00 O +ATOM 410 HW1 SOL 136 13.711 9.961 11.601 1.00 0.00 H +ATOM 411 HW2 SOL 136 12.571 10.991 12.161 1.00 0.00 H +ATOM 412 OW SOL 137 13.021 8.550 3.090 1.00 0.00 O +ATOM 413 HW1 SOL 137 12.161 8.240 3.510 1.00 0.00 H +ATOM 414 HW2 SOL 137 12.981 8.410 2.100 1.00 0.00 H +ATOM 415 OW SOL 138 17.591 17.471 11.541 1.00 0.00 O +ATOM 416 HW1 SOL 138 18.201 17.771 10.811 1.00 0.00 H +ATOM 417 HW2 SOL 138 17.211 16.581 11.321 1.00 0.00 H +ATOM 418 OW SOL 139 12.521 17.311 11.281 1.00 0.00 O +ATOM 419 HW1 SOL 139 13.361 17.361 10.741 1.00 0.00 H +ATOM 420 HW2 SOL 139 12.291 16.351 11.461 1.00 0.00 H +ATOM 421 OW SOL 140 0.830 12.581 10.221 1.00 0.00 O +ATOM 422 HW1 SOL 140 0.780 12.571 11.221 1.00 0.00 H +ATOM 423 HW2 SOL 140 0.000 12.171 9.841 1.00 0.00 H +ATOM 424 OW SOL 141 6.880 16.621 17.161 1.00 0.00 O +ATOM 425 HW1 SOL 141 6.320 17.431 17.251 1.00 0.00 H +ATOM 426 HW2 SOL 141 7.400 16.661 16.301 1.00 0.00 H +ATOM 427 OW SOL 142 9.030 0.860 1.330 1.00 0.00 O +ATOM 428 HW1 SOL 142 9.540 0.870 0.470 1.00 0.00 H +ATOM 429 HW2 SOL 142 9.590 0.440 2.040 1.00 0.00 H +ATOM 430 OW SOL 143 17.261 1.350 5.230 1.00 0.00 O +ATOM 431 HW1 SOL 143 17.991 1.180 4.560 1.00 0.00 H +ATOM 432 HW2 SOL 143 16.951 0.480 5.610 1.00 0.00 H +ATOM 433 OW SOL 144 13.881 15.731 4.770 1.00 0.00 O +ATOM 434 HW1 SOL 144 14.551 15.851 4.030 1.00 0.00 H +ATOM 435 HW2 SOL 144 13.481 16.621 5.000 1.00 0.00 H +ATOM 436 OW SOL 145 12.801 9.270 6.720 1.00 0.00 O +ATOM 437 HW1 SOL 145 13.401 8.460 6.740 1.00 0.00 H +ATOM 438 HW2 SOL 145 13.201 9.960 6.120 1.00 0.00 H +ATOM 439 OW SOL 146 8.300 12.731 14.221 1.00 0.00 O +ATOM 440 HW1 SOL 146 8.250 13.061 15.171 1.00 0.00 H +ATOM 441 HW2 SOL 146 7.440 12.921 13.761 1.00 0.00 H +ATOM 442 OW SOL 147 6.720 16.161 1.540 1.00 0.00 O +ATOM 443 HW1 SOL 147 6.810 16.261 0.550 1.00 0.00 H +ATOM 444 HW2 SOL 147 6.320 15.271 1.750 1.00 0.00 H +ATOM 445 OW SOL 148 16.501 17.201 13.941 1.00 0.00 O +ATOM 446 HW1 SOL 148 17.031 17.301 13.101 1.00 0.00 H +ATOM 447 HW2 SOL 148 16.231 18.101 14.281 1.00 0.00 H +ATOM 448 OW SOL 149 2.630 3.260 7.200 1.00 0.00 O +ATOM 449 HW1 SOL 149 1.840 3.770 6.860 1.00 0.00 H +ATOM 450 HW2 SOL 149 2.540 3.110 8.180 1.00 0.00 H +ATOM 451 OW SOL 150 11.941 16.121 0.310 1.00 0.00 O +ATOM 452 HW1 SOL 150 12.001 15.191 0.680 1.00 0.00 H +ATOM 453 HW2 SOL 150 11.351 16.121 -0.490 1.00 0.00 H +ATOM 454 OW SOL 151 8.220 10.021 13.721 1.00 0.00 O +ATOM 455 HW1 SOL 151 8.620 10.011 12.801 1.00 0.00 H +ATOM 456 HW2 SOL 151 8.320 10.941 14.121 1.00 0.00 H +ATOM 457 OW SOL 152 9.160 9.100 2.910 1.00 0.00 O +ATOM 458 HW1 SOL 152 9.790 9.480 2.230 1.00 0.00 H +ATOM 459 HW2 SOL 152 9.560 8.270 3.300 1.00 0.00 H +ATOM 460 OW SOL 153 15.041 16.071 0.440 1.00 0.00 O +ATOM 461 HW1 SOL 153 14.121 16.441 0.510 1.00 0.00 H +ATOM 462 HW2 SOL 153 15.421 16.271 -0.460 1.00 0.00 H +ATOM 463 OW SOL 154 3.720 12.881 14.901 1.00 0.00 O +ATOM 464 HW1 SOL 154 3.590 13.811 14.561 1.00 0.00 H +ATOM 465 HW2 SOL 154 2.880 12.361 14.771 1.00 0.00 H +ATOM 466 OW SOL 155 16.141 12.921 12.891 1.00 0.00 O +ATOM 467 HW1 SOL 155 16.741 12.951 13.691 1.00 0.00 H +ATOM 468 HW2 SOL 155 15.391 13.561 13.021 1.00 0.00 H +ATOM 469 OW SOL 156 10.391 10.981 6.960 1.00 0.00 O +ATOM 470 HW1 SOL 156 9.691 10.511 7.500 1.00 0.00 H +ATOM 471 HW2 SOL 156 10.981 10.301 6.530 1.00 0.00 H +ATOM 472 OW SOL 157 10.141 2.360 9.711 1.00 0.00 O +ATOM 473 HW1 SOL 157 10.061 2.000 8.781 1.00 0.00 H +ATOM 474 HW2 SOL 157 10.121 1.600 10.361 1.00 0.00 H +ATOM 475 OW SOL 158 5.900 14.871 4.910 1.00 0.00 O +ATOM 476 HW1 SOL 158 6.320 14.291 4.210 1.00 0.00 H +ATOM 477 HW2 SOL 158 5.460 15.661 4.470 1.00 0.00 H +ATOM 478 OW SOL 159 17.091 3.850 13.811 1.00 0.00 O +ATOM 479 HW1 SOL 159 17.821 4.540 13.851 1.00 0.00 H +ATOM 480 HW2 SOL 159 17.371 3.100 13.221 1.00 0.00 H +ATOM 481 OW SOL 160 2.550 13.481 2.900 1.00 0.00 O +ATOM 482 HW1 SOL 160 1.590 13.491 2.630 1.00 0.00 H +ATOM 483 HW2 SOL 160 2.670 14.011 3.740 1.00 0.00 H +ATOM 484 OW SOL 161 6.720 2.030 14.891 1.00 0.00 O +ATOM 485 HW1 SOL 161 7.620 1.870 14.491 1.00 0.00 H +ATOM 486 HW2 SOL 161 6.800 2.080 15.881 1.00 0.00 H +ATOM 487 OW SOL 162 14.401 8.560 13.981 1.00 0.00 O +ATOM 488 HW1 SOL 162 13.831 9.080 13.351 1.00 0.00 H +ATOM 489 HW2 SOL 162 15.361 8.680 13.741 1.00 0.00 H +ATOM 490 OW SOL 163 11.831 13.351 1.190 1.00 0.00 O +ATOM 491 HW1 SOL 163 10.841 13.241 1.210 1.00 0.00 H +ATOM 492 HW2 SOL 163 12.171 13.501 2.120 1.00 0.00 H +ATOM 493 OW SOL 164 6.130 8.420 14.311 1.00 0.00 O +ATOM 494 HW1 SOL 164 6.690 9.230 14.141 1.00 0.00 H +ATOM 495 HW2 SOL 164 6.720 7.620 14.341 1.00 0.00 H +ATOM 496 OW SOL 165 14.931 17.671 9.591 1.00 0.00 O +ATOM 497 HW1 SOL 165 15.261 18.311 8.901 1.00 0.00 H +ATOM 498 HW2 SOL 165 15.591 17.611 10.341 1.00 0.00 H +ATOM 499 OW SOL 166 7.160 5.650 17.081 1.00 0.00 O +ATOM 500 HW1 SOL 166 7.350 6.300 17.821 1.00 0.00 H +ATOM 501 HW2 SOL 166 7.760 4.850 17.171 1.00 0.00 H +ATOM 502 OW SOL 167 14.501 12.201 16.331 1.00 0.00 O +ATOM 503 HW1 SOL 167 14.411 12.101 17.321 1.00 0.00 H +ATOM 504 HW2 SOL 167 15.461 12.131 16.071 1.00 0.00 H +ATOM 505 OW SOL 168 3.900 17.411 15.601 1.00 0.00 O +ATOM 506 HW1 SOL 168 2.990 17.821 15.581 1.00 0.00 H +ATOM 507 HW2 SOL 168 3.830 16.471 15.921 1.00 0.00 H +ATOM 508 OW SOL 169 16.741 8.830 12.541 1.00 0.00 O +ATOM 509 HW1 SOL 169 16.471 7.940 12.171 1.00 0.00 H +ATOM 510 HW2 SOL 169 16.751 9.510 11.811 1.00 0.00 H +ATOM 511 OW SOL 170 12.251 3.250 4.490 1.00 0.00 O +ATOM 512 HW1 SOL 170 12.901 2.510 4.380 1.00 0.00 H +ATOM 513 HW2 SOL 170 12.451 3.750 5.330 1.00 0.00 H +ATOM 514 OW SOL 171 5.940 7.450 6.520 1.00 0.00 O +ATOM 515 HW1 SOL 171 6.440 8.300 6.330 1.00 0.00 H +ATOM 516 HW2 SOL 171 5.060 7.470 6.040 1.00 0.00 H +ATOM 517 OW SOL 172 17.771 3.420 16.421 1.00 0.00 O +ATOM 518 HW1 SOL 172 17.601 3.730 15.481 1.00 0.00 H +ATOM 519 HW2 SOL 172 16.931 3.050 16.801 1.00 0.00 H +ATOM 520 OW SOL 173 17.301 9.341 15.171 1.00 0.00 O +ATOM 521 HW1 SOL 173 17.681 10.251 15.321 1.00 0.00 H +ATOM 522 HW2 SOL 173 17.221 9.171 14.181 1.00 0.00 H +ATOM 523 OW SOL 174 8.590 13.741 0.160 1.00 0.00 O +ATOM 524 HW1 SOL 174 8.130 13.891 1.040 1.00 0.00 H +ATOM 525 HW2 SOL 174 9.030 14.591 -0.140 1.00 0.00 H +ATOM 526 OW SOL 175 6.610 17.901 9.531 1.00 0.00 O +ATOM 527 HW1 SOL 175 6.150 18.781 9.401 1.00 0.00 H +ATOM 528 HW2 SOL 175 7.600 18.021 9.461 1.00 0.00 H +ATOM 529 OW SOL 176 14.081 18.511 17.201 1.00 0.00 O +ATOM 530 HW1 SOL 176 13.121 18.401 16.931 1.00 0.00 H +ATOM 531 HW2 SOL 176 14.641 17.841 16.721 1.00 0.00 H +ATOM 532 OW SOL 177 8.590 9.561 8.610 1.00 0.00 O +ATOM 533 HW1 SOL 177 9.130 8.871 9.090 1.00 0.00 H +ATOM 534 HW2 SOL 177 8.270 10.251 9.270 1.00 0.00 H +ATOM 535 OW SOL 178 10.831 9.841 0.870 1.00 0.00 O +ATOM 536 HW1 SOL 178 10.601 10.371 0.050 1.00 0.00 H +ATOM 537 HW2 SOL 178 11.641 9.281 0.680 1.00 0.00 H +ATOM 538 OW SOL 179 18.611 15.691 8.510 1.00 0.00 O +ATOM 539 HW1 SOL 179 17.901 15.571 7.810 1.00 0.00 H +ATOM 540 HW2 SOL 179 18.621 14.901 9.110 1.00 0.00 H +ATOM 541 OW SOL 180 0.790 12.401 6.530 1.00 0.00 O +ATOM 542 HW1 SOL 180 0.780 11.931 7.410 1.00 0.00 H +ATOM 543 HW2 SOL 180 1.610 12.121 6.020 1.00 0.00 H +ATOM 544 OW SOL 181 6.720 13.911 16.241 1.00 0.00 O +ATOM 545 HW1 SOL 181 5.940 13.411 16.621 1.00 0.00 H +ATOM 546 HW2 SOL 181 6.690 14.861 16.551 1.00 0.00 H +ATOM 547 OW SOL 182 4.280 4.240 5.200 1.00 0.00 O +ATOM 548 HW1 SOL 182 4.580 3.520 4.580 1.00 0.00 H +ATOM 549 HW2 SOL 182 3.890 3.840 6.030 1.00 0.00 H +ATOM 550 OW SOL 183 17.051 14.871 11.041 1.00 0.00 O +ATOM 551 HW1 SOL 183 16.121 14.621 10.771 1.00 0.00 H +ATOM 552 HW2 SOL 183 17.311 14.371 11.861 1.00 0.00 H +ATOM 553 OW SOL 184 3.170 5.470 12.801 1.00 0.00 O +ATOM 554 HW1 SOL 184 3.550 4.880 13.521 1.00 0.00 H +ATOM 555 HW2 SOL 184 3.570 5.210 11.921 1.00 0.00 H +ATOM 556 OW SOL 185 8.120 15.861 6.870 1.00 0.00 O +ATOM 557 HW1 SOL 185 8.440 15.961 5.930 1.00 0.00 H +ATOM 558 HW2 SOL 185 7.330 15.241 6.890 1.00 0.00 H +ATOM 559 OW SOL 186 14.241 2.140 11.121 1.00 0.00 O +ATOM 560 HW1 SOL 186 14.761 1.490 11.671 1.00 0.00 H +ATOM 561 HW2 SOL 186 13.751 2.770 11.731 1.00 0.00 H +ATOM 562 OW SOL 187 10.011 0.340 11.541 1.00 0.00 O +ATOM 563 HW1 SOL 187 9.381 -0.380 11.231 1.00 0.00 H +ATOM 564 HW2 SOL 187 10.941 -0.020 11.541 1.00 0.00 H +ATOM 565 OW SOL 188 7.700 13.301 3.010 1.00 0.00 O +ATOM 566 HW1 SOL 188 7.240 12.431 3.180 1.00 0.00 H +ATOM 567 HW2 SOL 188 8.610 13.271 3.420 1.00 0.00 H +ATOM 568 OW SOL 189 6.180 15.671 12.841 1.00 0.00 O +ATOM 569 HW1 SOL 189 6.130 16.491 13.411 1.00 0.00 H +ATOM 570 HW2 SOL 189 7.070 15.641 12.391 1.00 0.00 H +ATOM 571 OW SOL 190 13.521 0.520 1.680 1.00 0.00 O +ATOM 572 HW1 SOL 190 13.871 0.110 0.840 1.00 0.00 H +ATOM 573 HW2 SOL 190 12.621 0.140 1.880 1.00 0.00 H +ATOM 574 OW SOL 191 13.001 4.530 6.910 1.00 0.00 O +ATOM 575 HW1 SOL 191 12.411 5.330 6.950 1.00 0.00 H +ATOM 576 HW2 SOL 191 13.151 4.180 7.840 1.00 0.00 H +ATOM 577 OW SOL 192 15.931 2.210 8.820 1.00 0.00 O +ATOM 578 HW1 SOL 192 15.091 2.200 9.360 1.00 0.00 H +ATOM 579 HW2 SOL 192 15.951 3.040 8.260 1.00 0.00 H +ATOM 580 OW SOL 193 0.390 10.771 3.000 1.00 0.00 O +ATOM 581 HW1 SOL 193 1.380 10.661 2.910 1.00 0.00 H +ATOM 582 HW2 SOL 193 -0.010 9.911 3.320 1.00 0.00 H +ATOM 583 OW SOL 194 8.750 16.461 3.370 1.00 0.00 O +ATOM 584 HW1 SOL 194 7.980 16.111 2.830 1.00 0.00 H +ATOM 585 HW2 SOL 194 8.430 17.171 3.990 1.00 0.00 H +ATOM 586 OW SOL 195 5.690 12.751 30.271 1.00 0.00 O +ATOM 587 HW1 SOL 195 4.760 12.681 29.901 1.00 0.00 H +ATOM 588 HW2 SOL 195 5.800 13.641 30.711 1.00 0.00 H +ATOM 589 OW SOL 196 15.551 15.111 25.651 1.00 0.00 O +ATOM 590 HW1 SOL 196 14.981 14.951 26.461 1.00 0.00 H +ATOM 591 HW2 SOL 196 14.961 15.211 24.851 1.00 0.00 H +ATOM 592 OW SOL 197 17.431 6.180 27.181 1.00 0.00 O +ATOM 593 HW1 SOL 197 17.761 7.120 27.181 1.00 0.00 H +ATOM 594 HW2 SOL 197 17.941 5.640 27.841 1.00 0.00 H +ATOM 595 OW SOL 198 11.351 7.030 25.791 1.00 0.00 O +ATOM 596 HW1 SOL 198 11.921 7.810 25.541 1.00 0.00 H +ATOM 597 HW2 SOL 198 10.751 7.290 26.551 1.00 0.00 H +ATOM 598 OW SOL 199 17.551 6.070 20.931 1.00 0.00 O +ATOM 599 HW1 SOL 199 17.431 5.940 19.941 1.00 0.00 H +ATOM 600 HW2 SOL 199 17.251 5.260 21.421 1.00 0.00 H +ATOM 601 OW SOL 200 7.680 11.441 28.851 1.00 0.00 O +ATOM 602 HW1 SOL 200 6.900 11.611 29.451 1.00 0.00 H +ATOM 603 HW2 SOL 200 8.020 12.311 28.491 1.00 0.00 H +ATOM 604 OW SOL 201 6.850 10.121 25.271 1.00 0.00 O +ATOM 605 HW1 SOL 201 7.540 9.961 25.971 1.00 0.00 H +ATOM 606 HW2 SOL 201 6.120 10.691 25.651 1.00 0.00 H +ATOM 607 OW SOL 202 2.400 10.911 27.481 1.00 0.00 O +ATOM 608 HW1 SOL 202 2.540 10.071 28.001 1.00 0.00 H +ATOM 609 HW2 SOL 202 1.850 11.551 28.031 1.00 0.00 H +ATOM 610 OW SOL 203 6.060 9.641 19.851 1.00 0.00 O +ATOM 611 HW1 SOL 203 6.130 10.481 19.311 1.00 0.00 H +ATOM 612 HW2 SOL 203 6.520 9.771 20.731 1.00 0.00 H +ATOM 613 OW SOL 204 1.220 6.430 24.251 1.00 0.00 O +ATOM 614 HW1 SOL 204 0.770 5.550 24.421 1.00 0.00 H +ATOM 615 HW2 SOL 204 1.210 6.970 25.091 1.00 0.00 H +ATOM 616 OW SOL 205 18.421 17.671 22.211 1.00 0.00 O +ATOM 617 HW1 SOL 205 18.961 17.381 23.011 1.00 0.00 H +ATOM 618 HW2 SOL 205 18.721 18.571 21.921 1.00 0.00 H +ATOM 619 OW SOL 206 16.891 9.220 24.741 1.00 0.00 O +ATOM 620 HW1 SOL 206 17.841 8.930 24.821 1.00 0.00 H +ATOM 621 HW2 SOL 206 16.811 9.870 23.991 1.00 0.00 H +ATOM 622 OW SOL 207 16.411 11.081 22.941 1.00 0.00 O +ATOM 623 HW1 SOL 207 17.271 11.101 22.421 1.00 0.00 H +ATOM 624 HW2 SOL 207 16.551 11.551 23.821 1.00 0.00 H +ATOM 625 OW SOL 208 6.130 13.651 25.881 1.00 0.00 O +ATOM 626 HW1 SOL 208 5.640 12.781 25.971 1.00 0.00 H +ATOM 627 HW2 SOL 208 5.900 14.081 25.011 1.00 0.00 H +ATOM 628 OW SOL 209 8.090 0.040 23.641 1.00 0.00 O +ATOM 629 HW1 SOL 209 8.490 0.950 23.551 1.00 0.00 H +ATOM 630 HW2 SOL 209 7.090 0.120 23.701 1.00 0.00 H +ATOM 631 OW SOL 210 1.970 9.761 0.031 1.00 0.00 O +ATOM 632 HW1 SOL 210 2.860 9.311 -0.109 1.00 0.00 H +ATOM 633 HW2 SOL 210 1.240 9.111 -0.159 1.00 0.00 H +ATOM 634 OW SOL 211 15.251 9.991 20.521 1.00 0.00 O +ATOM 635 HW1 SOL 211 14.621 9.231 20.651 1.00 0.00 H +ATOM 636 HW2 SOL 211 15.731 10.171 21.381 1.00 0.00 H +ATOM 637 OW SOL 212 14.661 14.171 28.151 1.00 0.00 O +ATOM 638 HW1 SOL 212 14.071 14.231 28.951 1.00 0.00 H +ATOM 639 HW2 SOL 212 14.511 13.291 27.691 1.00 0.00 H +ATOM 640 OW SOL 213 16.671 17.141 24.341 1.00 0.00 O +ATOM 641 HW1 SOL 213 16.261 16.911 23.461 1.00 0.00 H +ATOM 642 HW2 SOL 213 16.491 16.401 24.991 1.00 0.00 H +ATOM 643 OW SOL 214 5.980 7.290 21.321 1.00 0.00 O +ATOM 644 HW1 SOL 214 6.220 7.980 20.641 1.00 0.00 H +ATOM 645 HW2 SOL 214 5.200 7.620 21.861 1.00 0.00 H +ATOM 646 OW SOL 215 12.811 3.450 28.061 1.00 0.00 O +ATOM 647 HW1 SOL 215 11.951 2.950 27.931 1.00 0.00 H +ATOM 648 HW2 SOL 215 13.431 2.910 28.621 1.00 0.00 H +ATOM 649 OW SOL 216 15.761 16.621 21.691 1.00 0.00 O +ATOM 650 HW1 SOL 216 16.651 17.081 21.721 1.00 0.00 H +ATOM 651 HW2 SOL 216 15.551 16.381 20.741 1.00 0.00 H +ATOM 652 OW SOL 217 10.411 7.010 22.911 1.00 0.00 O +ATOM 653 HW1 SOL 217 10.671 6.970 23.871 1.00 0.00 H +ATOM 654 HW2 SOL 217 9.561 6.500 22.771 1.00 0.00 H +ATOM 655 OW SOL 218 8.650 3.480 20.571 1.00 0.00 O +ATOM 656 HW1 SOL 218 9.240 4.110 20.081 1.00 0.00 H +ATOM 657 HW2 SOL 218 8.840 2.540 20.281 1.00 0.00 H +ATOM 658 OW SOL 219 13.621 11.441 24.071 1.00 0.00 O +ATOM 659 HW1 SOL 219 14.451 11.151 23.591 1.00 0.00 H +ATOM 660 HW2 SOL 219 13.131 12.111 23.511 1.00 0.00 H +ATOM 661 OW SOL 220 5.500 1.960 27.471 1.00 0.00 O +ATOM 662 HW1 SOL 220 5.450 1.910 28.471 1.00 0.00 H +ATOM 663 HW2 SOL 220 5.520 2.920 27.181 1.00 0.00 H +ATOM 664 OW SOL 221 10.081 14.561 23.391 1.00 0.00 O +ATOM 665 HW1 SOL 221 9.621 15.281 22.871 1.00 0.00 H +ATOM 666 HW2 SOL 221 10.041 14.761 24.371 1.00 0.00 H +ATOM 667 OW SOL 222 3.510 18.011 27.151 1.00 0.00 O +ATOM 668 HW1 SOL 222 4.010 17.151 27.211 1.00 0.00 H +ATOM 669 HW2 SOL 222 4.160 18.781 27.121 1.00 0.00 H +ATOM 670 OW SOL 223 17.951 10.661 27.351 1.00 0.00 O +ATOM 671 HW1 SOL 223 17.331 10.511 26.591 1.00 0.00 H +ATOM 672 HW2 SOL 223 17.431 10.771 28.201 1.00 0.00 H +ATOM 673 OW SOL 224 3.210 9.431 21.041 1.00 0.00 O +ATOM 674 HW1 SOL 224 4.030 9.821 20.621 1.00 0.00 H +ATOM 675 HW2 SOL 224 2.940 8.611 20.551 1.00 0.00 H +ATOM 676 OW SOL 225 14.581 7.350 25.901 1.00 0.00 O +ATOM 677 HW1 SOL 225 14.531 6.700 26.651 1.00 0.00 H +ATOM 678 HW2 SOL 225 15.381 7.940 26.031 1.00 0.00 H +ATOM 679 OW SOL 226 11.111 17.761 20.991 1.00 0.00 O +ATOM 680 HW1 SOL 226 10.511 17.141 21.491 1.00 0.00 H +ATOM 681 HW2 SOL 226 11.421 17.321 20.141 1.00 0.00 H +ATOM 682 OW SOL 227 16.321 13.771 19.431 1.00 0.00 O +ATOM 683 HW1 SOL 227 16.001 14.711 19.331 1.00 0.00 H +ATOM 684 HW2 SOL 227 15.561 13.141 19.311 1.00 0.00 H +ATOM 685 OW SOL 228 4.640 17.431 21.851 1.00 0.00 O +ATOM 686 HW1 SOL 228 4.970 17.821 22.711 1.00 0.00 H +ATOM 687 HW2 SOL 228 5.400 17.361 21.201 1.00 0.00 H +ATOM 688 OW SOL 229 14.001 1.070 22.881 1.00 0.00 O +ATOM 689 HW1 SOL 229 13.761 0.700 21.981 1.00 0.00 H +ATOM 690 HW2 SOL 229 14.991 1.230 22.921 1.00 0.00 H +ATOM 691 OW SOL 230 2.490 17.851 31.031 1.00 0.00 O +ATOM 692 HW1 SOL 230 3.060 17.201 31.531 1.00 0.00 H +ATOM 693 HW2 SOL 230 2.330 17.521 30.101 1.00 0.00 H +ATOM 694 OW SOL 231 9.401 16.981 27.661 1.00 0.00 O +ATOM 695 HW1 SOL 231 10.201 16.411 27.871 1.00 0.00 H +ATOM 696 HW2 SOL 231 8.911 16.581 26.891 1.00 0.00 H +ATOM 697 OW SOL 232 3.820 7.000 23.421 1.00 0.00 O +ATOM 698 HW1 SOL 232 4.270 6.100 23.391 1.00 0.00 H +ATOM 699 HW2 SOL 232 2.880 6.890 23.751 1.00 0.00 H +ATOM 700 OW SOL 233 6.140 1.220 19.791 1.00 0.00 O +ATOM 701 HW1 SOL 233 7.120 1.000 19.861 1.00 0.00 H +ATOM 702 HW2 SOL 233 5.830 1.050 18.861 1.00 0.00 H +ATOM 703 OW SOL 234 8.030 14.021 27.861 1.00 0.00 O +ATOM 704 HW1 SOL 234 8.930 14.161 27.441 1.00 0.00 H +ATOM 705 HW2 SOL 234 7.320 14.041 27.151 1.00 0.00 H +ATOM 706 OW SOL 235 9.220 5.030 27.611 1.00 0.00 O +ATOM 707 HW1 SOL 235 8.970 4.940 26.651 1.00 0.00 H +ATOM 708 HW2 SOL 235 9.700 4.210 27.921 1.00 0.00 H +ATOM 709 OW SOL 236 5.390 0.640 23.741 1.00 0.00 O +ATOM 710 HW1 SOL 236 4.580 0.650 24.321 1.00 0.00 H +ATOM 711 HW2 SOL 236 5.420 1.470 23.191 1.00 0.00 H +ATOM 712 OW SOL 237 14.341 11.881 19.031 1.00 0.00 O +ATOM 713 HW1 SOL 237 14.661 11.121 19.601 1.00 0.00 H +ATOM 714 HW2 SOL 237 13.421 12.151 19.331 1.00 0.00 H +ATOM 715 OW SOL 238 2.970 0.350 20.331 1.00 0.00 O +ATOM 716 HW1 SOL 238 3.460 1.190 20.121 1.00 0.00 H +ATOM 717 HW2 SOL 238 3.590 -0.300 20.781 1.00 0.00 H +ATOM 718 OW SOL 239 9.351 2.360 23.421 1.00 0.00 O +ATOM 719 HW1 SOL 239 8.871 2.770 22.641 1.00 0.00 H +ATOM 720 HW2 SOL 239 10.341 2.340 23.231 1.00 0.00 H +ATOM 721 OW SOL 240 12.271 15.701 26.551 1.00 0.00 O +ATOM 722 HW1 SOL 240 12.481 16.441 25.901 1.00 0.00 H +ATOM 723 HW2 SOL 240 12.951 15.701 27.281 1.00 0.00 H +ATOM 724 OW SOL 241 4.590 11.521 26.031 1.00 0.00 O +ATOM 725 HW1 SOL 241 3.880 11.251 26.681 1.00 0.00 H +ATOM 726 HW2 SOL 241 4.330 11.241 25.101 1.00 0.00 H +ATOM 727 OW SOL 242 12.711 17.971 24.531 1.00 0.00 O +ATOM 728 HW1 SOL 242 13.151 18.611 23.891 1.00 0.00 H +ATOM 729 HW2 SOL 242 12.211 18.491 25.231 1.00 0.00 H +ATOM 730 OW SOL 243 10.321 5.490 18.781 1.00 0.00 O +ATOM 731 HW1 SOL 243 9.911 6.310 18.391 1.00 0.00 H +ATOM 732 HW2 SOL 243 10.961 5.750 19.511 1.00 0.00 H +ATOM 733 OW SOL 244 8.660 4.540 25.041 1.00 0.00 O +ATOM 734 HW1 SOL 244 8.340 5.260 24.421 1.00 0.00 H +ATOM 735 HW2 SOL 244 8.900 3.730 24.511 1.00 0.00 H +ATOM 736 OW SOL 245 10.171 0.390 26.151 1.00 0.00 O +ATOM 737 HW1 SOL 245 9.451 0.440 25.461 1.00 0.00 H +ATOM 738 HW2 SOL 245 9.931 -0.300 26.841 1.00 0.00 H +ATOM 739 OW SOL 246 14.291 11.731 27.291 1.00 0.00 O +ATOM 740 HW1 SOL 246 13.741 10.891 27.221 1.00 0.00 H +ATOM 741 HW2 SOL 246 14.551 12.021 26.371 1.00 0.00 H +ATOM 742 OW SOL 247 14.661 5.900 28.541 1.00 0.00 O +ATOM 743 HW1 SOL 247 14.361 4.950 28.611 1.00 0.00 H +ATOM 744 HW2 SOL 247 15.391 6.060 29.201 1.00 0.00 H +ATOM 745 OW SOL 248 18.571 8.330 22.391 1.00 0.00 O +ATOM 746 HW1 SOL 248 18.991 7.690 23.031 1.00 0.00 H +ATOM 747 HW2 SOL 248 18.191 7.820 21.611 1.00 0.00 H +ATOM 748 OW SOL 249 4.880 13.851 20.361 1.00 0.00 O +ATOM 749 HW1 SOL 249 4.010 13.701 20.831 1.00 0.00 H +ATOM 750 HW2 SOL 249 4.710 14.111 19.411 1.00 0.00 H +ATOM 751 OW SOL 250 16.641 12.801 25.191 1.00 0.00 O +ATOM 752 HW1 SOL 250 17.631 12.881 25.331 1.00 0.00 H +ATOM 753 HW2 SOL 250 16.191 13.641 25.501 1.00 0.00 H +ATOM 754 OW SOL 251 13.901 5.750 19.401 1.00 0.00 O +ATOM 755 HW1 SOL 251 13.361 5.540 20.211 1.00 0.00 H +ATOM 756 HW2 SOL 251 14.811 5.340 19.491 1.00 0.00 H +ATOM 757 OW SOL 252 5.270 2.560 21.901 1.00 0.00 O +ATOM 758 HW1 SOL 252 5.540 1.970 21.151 1.00 0.00 H +ATOM 759 HW2 SOL 252 5.270 3.510 21.591 1.00 0.00 H +ATOM 760 OW SOL 253 11.111 11.951 29.621 1.00 0.00 O +ATOM 761 HW1 SOL 253 10.711 12.391 30.431 1.00 0.00 H +ATOM 762 HW2 SOL 253 10.701 12.321 28.791 1.00 0.00 H +ATOM 763 OW SOL 254 16.381 10.991 29.411 1.00 0.00 O +ATOM 764 HW1 SOL 254 16.431 11.801 30.001 1.00 0.00 H +ATOM 765 HW2 SOL 254 15.521 11.011 28.901 1.00 0.00 H +ATOM 766 OW SOL 255 7.050 10.501 22.301 1.00 0.00 O +ATOM 767 HW1 SOL 255 6.910 10.571 23.291 1.00 0.00 H +ATOM 768 HW2 SOL 255 7.890 9.991 22.121 1.00 0.00 H +ATOM 769 OW SOL 256 4.100 8.130 31.131 1.00 0.00 O +ATOM 770 HW1 SOL 256 4.960 8.250 31.631 1.00 0.00 H +ATOM 771 HW2 SOL 256 3.680 7.260 31.401 1.00 0.00 H +ATOM 772 OW SOL 257 3.670 11.001 23.631 1.00 0.00 O +ATOM 773 HW1 SOL 257 3.600 11.831 23.071 1.00 0.00 H +ATOM 774 HW2 SOL 257 3.710 10.201 23.031 1.00 0.00 H +ATOM 775 OW SOL 258 5.660 5.370 27.271 1.00 0.00 O +ATOM 776 HW1 SOL 258 5.780 6.030 26.531 1.00 0.00 H +ATOM 777 HW2 SOL 258 6.120 5.710 28.101 1.00 0.00 H +ATOM 778 OW SOL 259 12.521 13.481 22.501 1.00 0.00 O +ATOM 779 HW1 SOL 259 13.021 14.251 22.901 1.00 0.00 H +ATOM 780 HW2 SOL 259 11.571 13.501 22.821 1.00 0.00 H +ATOM 781 OW SOL 260 12.721 14.451 30.041 1.00 0.00 O +ATOM 782 HW1 SOL 260 13.191 14.581 30.911 1.00 0.00 H +ATOM 783 HW2 SOL 260 12.061 13.711 30.131 1.00 0.00 H +ATOM 784 OW SOL 261 15.821 6.390 23.341 1.00 0.00 O +ATOM 785 HW1 SOL 261 15.511 7.000 24.071 1.00 0.00 H +ATOM 786 HW2 SOL 261 16.321 6.910 22.651 1.00 0.00 H +ATOM 787 OW SOL 262 5.730 8.700 28.911 1.00 0.00 O +ATOM 788 HW1 SOL 262 6.170 9.590 28.821 1.00 0.00 H +ATOM 789 HW2 SOL 262 5.100 8.700 29.681 1.00 0.00 H +ATOM 790 OW SOL 263 13.601 8.620 29.071 1.00 0.00 O +ATOM 791 HW1 SOL 263 12.851 8.620 28.411 1.00 0.00 H +ATOM 792 HW2 SOL 263 13.971 7.700 29.161 1.00 0.00 H +ATOM 793 OW SOL 264 12.091 5.250 21.371 1.00 0.00 O +ATOM 794 HW1 SOL 264 12.221 4.410 21.911 1.00 0.00 H +ATOM 795 HW2 SOL 264 11.801 5.990 21.971 1.00 0.00 H +ATOM 796 OW SOL 265 7.320 6.340 29.261 1.00 0.00 O +ATOM 797 HW1 SOL 265 7.910 6.080 28.501 1.00 0.00 H +ATOM 798 HW2 SOL 265 7.040 7.300 29.151 1.00 0.00 H +ATOM 799 OW SOL 266 3.070 0.630 24.801 1.00 0.00 O +ATOM 800 HW1 SOL 266 2.960 1.570 25.131 1.00 0.00 H +ATOM 801 HW2 SOL 266 3.020 0.000 25.571 1.00 0.00 H +ATOM 802 OW SOL 267 16.221 3.670 22.361 1.00 0.00 O +ATOM 803 HW1 SOL 267 16.241 2.910 23.001 1.00 0.00 H +ATOM 804 HW2 SOL 267 15.741 4.440 22.761 1.00 0.00 H +ATOM 805 OW SOL 268 10.231 7.660 28.281 1.00 0.00 O +ATOM 806 HW1 SOL 268 10.381 7.870 29.241 1.00 0.00 H +ATOM 807 HW2 SOL 268 9.931 6.710 28.191 1.00 0.00 H +ATOM 808 OW SOL 269 15.401 2.740 19.871 1.00 0.00 O +ATOM 809 HW1 SOL 269 14.791 1.990 20.101 1.00 0.00 H +ATOM 810 HW2 SOL 269 15.621 3.260 20.701 1.00 0.00 H +ATOM 811 OW SOL 270 13.031 8.380 19.041 1.00 0.00 O +ATOM 812 HW1 SOL 270 13.371 7.450 19.191 1.00 0.00 H +ATOM 813 HW2 SOL 270 13.211 8.650 18.091 1.00 0.00 H +ATOM 814 OW SOL 271 10.681 13.331 27.111 1.00 0.00 O +ATOM 815 HW1 SOL 271 10.751 12.491 26.561 1.00 0.00 H +ATOM 816 HW2 SOL 271 11.301 14.021 26.751 1.00 0.00 H +ATOM 817 OW SOL 272 3.190 8.100 28.111 1.00 0.00 O +ATOM 818 HW1 SOL 272 4.120 8.460 28.161 1.00 0.00 H +ATOM 819 HW2 SOL 272 3.130 7.250 28.631 1.00 0.00 H +ATOM 820 OW SOL 273 3.390 5.090 28.681 1.00 0.00 O +ATOM 821 HW1 SOL 273 2.870 4.260 28.511 1.00 0.00 H +ATOM 822 HW2 SOL 273 4.160 5.140 28.041 1.00 0.00 H +ATOM 823 OW SOL 274 0.880 18.011 27.891 1.00 0.00 O +ATOM 824 HW1 SOL 274 0.460 17.151 27.621 1.00 0.00 H +ATOM 825 HW2 SOL 274 1.820 18.041 27.551 1.00 0.00 H +ATOM 826 OW SOL 275 5.040 15.681 27.721 1.00 0.00 O +ATOM 827 HW1 SOL 275 5.700 16.421 27.811 1.00 0.00 H +ATOM 828 HW2 SOL 275 5.480 14.891 27.301 1.00 0.00 H +ATOM 829 OW SOL 276 10.021 7.960 31.001 1.00 0.00 O +ATOM 830 HW1 SOL 276 10.431 7.640 31.861 1.00 0.00 H +ATOM 831 HW2 SOL 276 9.061 7.690 30.971 1.00 0.00 H +ATOM 832 OW SOL 277 0.400 5.440 29.761 1.00 0.00 O +ATOM 833 HW1 SOL 277 1.250 5.110 29.351 1.00 0.00 H +ATOM 834 HW2 SOL 277 0.530 5.590 30.741 1.00 0.00 H +ATOM 835 OW SOL 278 8.150 5.720 21.871 1.00 0.00 O +ATOM 836 HW1 SOL 278 8.220 4.830 21.411 1.00 0.00 H +ATOM 837 HW2 SOL 278 7.210 6.060 21.791 1.00 0.00 H +ATOM 838 OW SOL 279 16.571 6.040 30.681 1.00 0.00 O +ATOM 839 HW1 SOL 279 16.191 5.350 31.301 1.00 0.00 H +ATOM 840 HW2 SOL 279 17.391 5.680 30.241 1.00 0.00 H +ATOM 841 OW SOL 280 6.710 4.640 0.081 1.00 0.00 O +ATOM 842 HW1 SOL 280 6.370 3.750 -0.219 1.00 0.00 H +ATOM 843 HW2 SOL 280 6.970 5.180 -0.719 1.00 0.00 H +ATOM 844 OW SOL 281 4.730 5.000 20.531 1.00 0.00 O +ATOM 845 HW1 SOL 281 5.340 5.800 20.571 1.00 0.00 H +ATOM 846 HW2 SOL 281 3.780 5.310 20.601 1.00 0.00 H +ATOM 847 OW SOL 282 13.021 8.550 21.711 1.00 0.00 O +ATOM 848 HW1 SOL 282 12.161 8.240 22.131 1.00 0.00 H +ATOM 849 HW2 SOL 282 12.981 8.410 20.721 1.00 0.00 H +ATOM 850 OW SOL 283 17.591 17.471 30.161 1.00 0.00 O +ATOM 851 HW1 SOL 283 18.201 17.771 29.431 1.00 0.00 H +ATOM 852 HW2 SOL 283 17.211 16.581 29.941 1.00 0.00 H +ATOM 853 OW SOL 284 0.830 12.581 28.841 1.00 0.00 O +ATOM 854 HW1 SOL 284 0.780 12.571 29.841 1.00 0.00 H +ATOM 855 HW2 SOL 284 0.000 12.171 28.461 1.00 0.00 H +ATOM 856 OW SOL 285 17.261 1.350 23.851 1.00 0.00 O +ATOM 857 HW1 SOL 285 17.991 1.180 23.181 1.00 0.00 H +ATOM 858 HW2 SOL 285 16.951 0.480 24.231 1.00 0.00 H +ATOM 859 OW SOL 286 13.881 15.731 23.391 1.00 0.00 O +ATOM 860 HW1 SOL 286 14.551 15.851 22.651 1.00 0.00 H +ATOM 861 HW2 SOL 286 13.481 16.621 23.621 1.00 0.00 H +ATOM 862 OW SOL 287 12.801 9.270 25.341 1.00 0.00 O +ATOM 863 HW1 SOL 287 13.401 8.460 25.361 1.00 0.00 H +ATOM 864 HW2 SOL 287 13.201 9.960 24.741 1.00 0.00 H +ATOM 865 OW SOL 288 6.720 16.161 20.161 1.00 0.00 O +ATOM 866 HW1 SOL 288 6.810 16.261 19.171 1.00 0.00 H +ATOM 867 HW2 SOL 288 6.320 15.271 20.371 1.00 0.00 H +ATOM 868 OW SOL 289 2.630 3.260 25.821 1.00 0.00 O +ATOM 869 HW1 SOL 289 1.840 3.770 25.481 1.00 0.00 H +ATOM 870 HW2 SOL 289 2.540 3.110 26.801 1.00 0.00 H +ATOM 871 OW SOL 290 11.941 16.121 18.931 1.00 0.00 O +ATOM 872 HW1 SOL 290 12.001 15.191 19.301 1.00 0.00 H +ATOM 873 HW2 SOL 290 11.351 16.121 18.131 1.00 0.00 H +ATOM 874 OW SOL 291 8.220 10.021 1.111 1.00 0.00 O +ATOM 875 HW1 SOL 291 8.620 10.011 0.191 1.00 0.00 H +ATOM 876 HW2 SOL 291 8.320 10.941 1.511 1.00 0.00 H +ATOM 877 OW SOL 292 9.160 9.100 21.531 1.00 0.00 O +ATOM 878 HW1 SOL 292 9.790 9.480 20.851 1.00 0.00 H +ATOM 879 HW2 SOL 292 9.560 8.270 21.921 1.00 0.00 H +ATOM 880 OW SOL 293 15.041 16.071 19.061 1.00 0.00 O +ATOM 881 HW1 SOL 293 14.121 16.441 19.131 1.00 0.00 H +ATOM 882 HW2 SOL 293 15.421 16.271 18.161 1.00 0.00 H +ATOM 883 OW SOL 294 10.391 10.981 25.581 1.00 0.00 O +ATOM 884 HW1 SOL 294 9.691 10.511 26.121 1.00 0.00 H +ATOM 885 HW2 SOL 294 10.981 10.301 25.151 1.00 0.00 H +ATOM 886 OW SOL 295 10.141 2.360 28.331 1.00 0.00 O +ATOM 887 HW1 SOL 295 10.061 2.000 27.401 1.00 0.00 H +ATOM 888 HW2 SOL 295 10.121 1.600 28.981 1.00 0.00 H +ATOM 889 OW SOL 296 5.900 14.871 23.531 1.00 0.00 O +ATOM 890 HW1 SOL 296 6.320 14.291 22.831 1.00 0.00 H +ATOM 891 HW2 SOL 296 5.460 15.661 23.091 1.00 0.00 H +ATOM 892 OW SOL 297 17.091 3.850 1.201 1.00 0.00 O +ATOM 893 HW1 SOL 297 17.821 4.540 1.241 1.00 0.00 H +ATOM 894 HW2 SOL 297 17.371 3.100 0.611 1.00 0.00 H +ATOM 895 OW SOL 298 2.550 13.481 21.521 1.00 0.00 O +ATOM 896 HW1 SOL 298 1.590 13.491 21.251 1.00 0.00 H +ATOM 897 HW2 SOL 298 2.670 14.011 22.361 1.00 0.00 H +ATOM 898 OW SOL 299 0.750 3.450 18.951 1.00 0.00 O +ATOM 899 HW1 SOL 299 -0.170 3.170 18.661 1.00 0.00 H +ATOM 900 HW2 SOL 299 1.060 4.220 18.391 1.00 0.00 H +ATOM 901 OW SOL 300 11.831 13.351 19.811 1.00 0.00 O +ATOM 902 HW1 SOL 300 10.841 13.241 19.831 1.00 0.00 H +ATOM 903 HW2 SOL 300 12.171 13.501 20.741 1.00 0.00 H +ATOM 904 OW SOL 301 14.931 17.671 28.211 1.00 0.00 O +ATOM 905 HW1 SOL 301 15.261 18.311 27.521 1.00 0.00 H +ATOM 906 HW2 SOL 301 15.591 17.611 28.961 1.00 0.00 H +ATOM 907 OW SOL 302 16.741 8.830 31.161 1.00 0.00 O +ATOM 908 HW1 SOL 302 16.471 7.940 30.791 1.00 0.00 H +ATOM 909 HW2 SOL 302 16.751 9.510 30.431 1.00 0.00 H +ATOM 910 OW SOL 303 12.251 3.250 23.111 1.00 0.00 O +ATOM 911 HW1 SOL 303 12.901 2.510 23.001 1.00 0.00 H +ATOM 912 HW2 SOL 303 12.451 3.750 23.951 1.00 0.00 H +ATOM 913 OW SOL 304 5.940 7.450 25.141 1.00 0.00 O +ATOM 914 HW1 SOL 304 6.440 8.300 24.951 1.00 0.00 H +ATOM 915 HW2 SOL 304 5.060 7.470 24.661 1.00 0.00 H +ATOM 916 OW SOL 305 8.590 13.741 18.781 1.00 0.00 O +ATOM 917 HW1 SOL 305 8.130 13.891 19.661 1.00 0.00 H +ATOM 918 HW2 SOL 305 9.030 14.591 18.481 1.00 0.00 H +ATOM 919 OW SOL 306 6.610 17.901 28.151 1.00 0.00 O +ATOM 920 HW1 SOL 306 6.150 18.781 28.021 1.00 0.00 H +ATOM 921 HW2 SOL 306 7.600 18.021 28.081 1.00 0.00 H +ATOM 922 OW SOL 307 8.590 9.561 27.231 1.00 0.00 O +ATOM 923 HW1 SOL 307 9.130 8.871 27.711 1.00 0.00 H +ATOM 924 HW2 SOL 307 8.270 10.251 27.891 1.00 0.00 H +ATOM 925 OW SOL 308 10.831 9.841 19.491 1.00 0.00 O +ATOM 926 HW1 SOL 308 10.601 10.371 18.671 1.00 0.00 H +ATOM 927 HW2 SOL 308 11.641 9.281 19.301 1.00 0.00 H +ATOM 928 OW SOL 309 18.611 15.691 27.131 1.00 0.00 O +ATOM 929 HW1 SOL 309 17.901 15.571 26.431 1.00 0.00 H +ATOM 930 HW2 SOL 309 18.621 14.901 27.731 1.00 0.00 H +ATOM 931 OW SOL 310 0.790 12.401 25.151 1.00 0.00 O +ATOM 932 HW1 SOL 310 0.780 11.931 26.031 1.00 0.00 H +ATOM 933 HW2 SOL 310 1.610 12.121 24.641 1.00 0.00 H +ATOM 934 OW SOL 311 4.280 4.240 23.821 1.00 0.00 O +ATOM 935 HW1 SOL 311 4.580 3.520 23.201 1.00 0.00 H +ATOM 936 HW2 SOL 311 3.890 3.840 24.651 1.00 0.00 H +ATOM 937 OW SOL 312 17.051 14.871 29.661 1.00 0.00 O +ATOM 938 HW1 SOL 312 16.121 14.621 29.391 1.00 0.00 H +ATOM 939 HW2 SOL 312 17.311 14.371 30.481 1.00 0.00 H +ATOM 940 OW SOL 313 8.120 15.861 25.491 1.00 0.00 O +ATOM 941 HW1 SOL 313 8.440 15.961 24.551 1.00 0.00 H +ATOM 942 HW2 SOL 313 7.330 15.241 25.511 1.00 0.00 H +ATOM 943 OW SOL 314 14.241 2.140 29.741 1.00 0.00 O +ATOM 944 HW1 SOL 314 14.761 1.490 30.291 1.00 0.00 H +ATOM 945 HW2 SOL 314 13.751 2.770 30.351 1.00 0.00 H +ATOM 946 OW SOL 315 10.011 0.340 30.161 1.00 0.00 O +ATOM 947 HW1 SOL 315 9.381 -0.380 29.851 1.00 0.00 H +ATOM 948 HW2 SOL 315 10.941 -0.020 30.161 1.00 0.00 H +ATOM 949 OW SOL 316 7.700 13.301 21.631 1.00 0.00 O +ATOM 950 HW1 SOL 316 7.240 12.431 21.801 1.00 0.00 H +ATOM 951 HW2 SOL 316 8.610 13.271 22.041 1.00 0.00 H +ATOM 952 OW SOL 317 13.521 0.520 20.301 1.00 0.00 O +ATOM 953 HW1 SOL 317 13.871 0.110 19.461 1.00 0.00 H +ATOM 954 HW2 SOL 317 12.621 0.140 20.501 1.00 0.00 H +ATOM 955 OW SOL 318 13.001 4.530 25.531 1.00 0.00 O +ATOM 956 HW1 SOL 318 12.411 5.330 25.571 1.00 0.00 H +ATOM 957 HW2 SOL 318 13.151 4.180 26.461 1.00 0.00 H +ATOM 958 OW SOL 319 15.931 2.210 27.441 1.00 0.00 O +ATOM 959 HW1 SOL 319 15.091 2.200 27.981 1.00 0.00 H +ATOM 960 HW2 SOL 319 15.951 3.040 26.881 1.00 0.00 H +ATOM 961 OW SOL 320 0.390 10.771 21.621 1.00 0.00 O +ATOM 962 HW1 SOL 320 1.380 10.661 21.531 1.00 0.00 H +ATOM 963 HW2 SOL 320 -0.010 9.911 21.941 1.00 0.00 H +ATOM 964 OW SOL 321 8.750 16.461 21.991 1.00 0.00 O +ATOM 965 HW1 SOL 321 7.980 16.111 21.451 1.00 0.00 H +ATOM 966 HW2 SOL 321 8.430 17.171 22.611 1.00 0.00 H +ATOM 967 OW SOL 322 17.431 24.801 8.560 1.00 0.00 O +ATOM 968 HW1 SOL 322 17.761 25.741 8.560 1.00 0.00 H +ATOM 969 HW2 SOL 322 17.941 24.261 9.220 1.00 0.00 H +ATOM 970 OW SOL 323 11.351 25.651 7.170 1.00 0.00 O +ATOM 971 HW1 SOL 323 11.921 26.431 6.920 1.00 0.00 H +ATOM 972 HW2 SOL 323 10.751 25.911 7.930 1.00 0.00 H +ATOM 973 OW SOL 324 17.551 24.691 2.310 1.00 0.00 O +ATOM 974 HW1 SOL 324 17.431 24.561 1.320 1.00 0.00 H +ATOM 975 HW2 SOL 324 17.251 23.881 2.800 1.00 0.00 H +ATOM 976 OW SOL 325 7.680 30.061 10.231 1.00 0.00 O +ATOM 977 HW1 SOL 325 6.900 30.231 10.831 1.00 0.00 H +ATOM 978 HW2 SOL 325 8.020 30.931 9.871 1.00 0.00 H +ATOM 979 OW SOL 326 8.500 26.601 18.231 1.00 0.00 O +ATOM 980 HW1 SOL 326 8.460 27.361 18.881 1.00 0.00 H +ATOM 981 HW2 SOL 326 8.720 26.961 17.321 1.00 0.00 H +ATOM 982 OW SOL 327 6.850 28.741 6.650 1.00 0.00 O +ATOM 983 HW1 SOL 327 7.540 28.581 7.350 1.00 0.00 H +ATOM 984 HW2 SOL 327 6.120 29.311 7.030 1.00 0.00 H +ATOM 985 OW SOL 328 4.380 22.541 14.991 1.00 0.00 O +ATOM 986 HW1 SOL 328 5.200 21.981 15.081 1.00 0.00 H +ATOM 987 HW2 SOL 328 3.570 21.961 15.031 1.00 0.00 H +ATOM 988 OW SOL 329 16.031 23.091 7.370 1.00 0.00 O +ATOM 989 HW1 SOL 329 15.291 23.551 6.870 1.00 0.00 H +ATOM 990 HW2 SOL 329 16.541 23.771 7.900 1.00 0.00 H +ATOM 991 OW SOL 330 2.400 29.531 8.860 1.00 0.00 O +ATOM 992 HW1 SOL 330 2.540 28.691 9.380 1.00 0.00 H +ATOM 993 HW2 SOL 330 1.850 30.171 9.410 1.00 0.00 H +ATOM 994 OW SOL 331 6.060 28.261 1.230 1.00 0.00 O +ATOM 995 HW1 SOL 331 6.130 29.101 0.690 1.00 0.00 H +ATOM 996 HW2 SOL 331 6.520 28.391 2.110 1.00 0.00 H +ATOM 997 OW SOL 332 15.941 19.761 14.801 1.00 0.00 O +ATOM 998 HW1 SOL 332 15.761 20.431 14.081 1.00 0.00 H +ATOM 999 HW2 SOL 332 15.911 20.221 15.691 1.00 0.00 H +ATOM 1000 OW SOL 333 1.220 25.051 5.630 1.00 0.00 O +ATOM 1001 HW1 SOL 333 0.770 24.171 5.800 1.00 0.00 H +ATOM 1002 HW2 SOL 333 1.210 25.591 6.470 1.00 0.00 H +ATOM 1003 OW SOL 334 16.891 27.841 6.120 1.00 0.00 O +ATOM 1004 HW1 SOL 334 17.841 27.551 6.200 1.00 0.00 H +ATOM 1005 HW2 SOL 334 16.811 28.491 5.370 1.00 0.00 H +ATOM 1006 OW SOL 335 16.411 29.701 4.320 1.00 0.00 O +ATOM 1007 HW1 SOL 335 17.271 29.721 3.800 1.00 0.00 H +ATOM 1008 HW2 SOL 335 16.551 30.171 5.200 1.00 0.00 H +ATOM 1009 OW SOL 336 1.130 25.991 15.971 1.00 0.00 O +ATOM 1010 HW1 SOL 336 2.010 25.861 16.421 1.00 0.00 H +ATOM 1011 HW2 SOL 336 1.000 26.961 15.751 1.00 0.00 H +ATOM 1012 OW SOL 337 6.130 1.041 7.260 1.00 0.00 O +ATOM 1013 HW1 SOL 337 5.640 0.171 7.350 1.00 0.00 H +ATOM 1014 HW2 SOL 337 5.900 1.471 6.390 1.00 0.00 H +ATOM 1015 OW SOL 338 12.931 30.901 14.231 1.00 0.00 O +ATOM 1016 HW1 SOL 338 13.301 30.171 13.651 1.00 0.00 H +ATOM 1017 HW2 SOL 338 13.451 30.951 15.081 1.00 0.00 H +ATOM 1018 OW SOL 339 8.090 18.661 5.020 1.00 0.00 O +ATOM 1019 HW1 SOL 339 8.490 19.571 4.930 1.00 0.00 H +ATOM 1020 HW2 SOL 339 7.090 18.741 5.080 1.00 0.00 H +ATOM 1021 OW SOL 340 15.251 28.611 1.900 1.00 0.00 O +ATOM 1022 HW1 SOL 340 14.621 27.851 2.030 1.00 0.00 H +ATOM 1023 HW2 SOL 340 15.731 28.791 2.760 1.00 0.00 H +ATOM 1024 OW SOL 341 3.170 21.131 18.011 1.00 0.00 O +ATOM 1025 HW1 SOL 341 3.880 21.841 18.071 1.00 0.00 H +ATOM 1026 HW2 SOL 341 2.290 21.521 18.291 1.00 0.00 H +ATOM 1027 OW SOL 342 5.980 25.911 2.700 1.00 0.00 O +ATOM 1028 HW1 SOL 342 6.220 26.601 2.020 1.00 0.00 H +ATOM 1029 HW2 SOL 342 5.200 26.241 3.240 1.00 0.00 H +ATOM 1030 OW SOL 343 12.811 22.071 9.441 1.00 0.00 O +ATOM 1031 HW1 SOL 343 11.951 21.571 9.311 1.00 0.00 H +ATOM 1032 HW2 SOL 343 13.431 21.531 10.001 1.00 0.00 H +ATOM 1033 OW SOL 344 8.070 24.671 14.651 1.00 0.00 O +ATOM 1034 HW1 SOL 344 7.600 24.641 15.541 1.00 0.00 H +ATOM 1035 HW2 SOL 344 7.560 24.121 13.991 1.00 0.00 H +ATOM 1036 OW SOL 345 13.941 23.311 16.741 1.00 0.00 O +ATOM 1037 HW1 SOL 345 13.741 23.741 17.621 1.00 0.00 H +ATOM 1038 HW2 SOL 345 14.721 22.691 16.831 1.00 0.00 H +ATOM 1039 OW SOL 346 9.731 27.521 15.721 1.00 0.00 O +ATOM 1040 HW1 SOL 346 10.191 26.681 15.431 1.00 0.00 H +ATOM 1041 HW2 SOL 346 9.171 27.861 14.971 1.00 0.00 H +ATOM 1042 OW SOL 347 9.911 22.721 12.421 1.00 0.00 O +ATOM 1043 HW1 SOL 347 9.141 23.061 12.961 1.00 0.00 H +ATOM 1044 HW2 SOL 347 9.571 22.211 11.631 1.00 0.00 H +ATOM 1045 OW SOL 348 10.411 25.631 4.290 1.00 0.00 O +ATOM 1046 HW1 SOL 348 10.671 25.591 5.250 1.00 0.00 H +ATOM 1047 HW2 SOL 348 9.561 25.121 4.150 1.00 0.00 H +ATOM 1048 OW SOL 349 8.650 22.101 1.950 1.00 0.00 O +ATOM 1049 HW1 SOL 349 9.240 22.731 1.460 1.00 0.00 H +ATOM 1050 HW2 SOL 349 8.840 21.161 1.660 1.00 0.00 H +ATOM 1051 OW SOL 350 17.191 24.471 18.311 1.00 0.00 O +ATOM 1052 HW1 SOL 350 16.931 25.361 17.951 1.00 0.00 H +ATOM 1053 HW2 SOL 350 17.171 23.791 17.581 1.00 0.00 H +ATOM 1054 OW SOL 351 13.621 30.061 5.450 1.00 0.00 O +ATOM 1055 HW1 SOL 351 14.451 29.771 4.970 1.00 0.00 H +ATOM 1056 HW2 SOL 351 13.131 30.731 4.890 1.00 0.00 H +ATOM 1057 OW SOL 352 5.500 20.581 8.850 1.00 0.00 O +ATOM 1058 HW1 SOL 352 5.450 20.531 9.850 1.00 0.00 H +ATOM 1059 HW2 SOL 352 5.520 21.541 8.560 1.00 0.00 H +ATOM 1060 OW SOL 353 17.951 29.281 8.730 1.00 0.00 O +ATOM 1061 HW1 SOL 353 17.331 29.131 7.970 1.00 0.00 H +ATOM 1062 HW2 SOL 353 17.431 29.391 9.580 1.00 0.00 H +ATOM 1063 OW SOL 354 3.210 28.051 2.420 1.00 0.00 O +ATOM 1064 HW1 SOL 354 4.030 28.441 2.000 1.00 0.00 H +ATOM 1065 HW2 SOL 354 2.940 27.231 1.930 1.00 0.00 H +ATOM 1066 OW SOL 355 14.581 25.971 7.280 1.00 0.00 O +ATOM 1067 HW1 SOL 355 14.531 25.321 8.030 1.00 0.00 H +ATOM 1068 HW2 SOL 355 15.381 26.561 7.410 1.00 0.00 H +ATOM 1069 OW SOL 356 2.020 21.471 14.981 1.00 0.00 O +ATOM 1070 HW1 SOL 356 1.220 22.071 14.851 1.00 0.00 H +ATOM 1071 HW2 SOL 356 1.920 20.981 15.841 1.00 0.00 H +ATOM 1072 OW SOL 357 14.001 19.691 4.260 1.00 0.00 O +ATOM 1073 HW1 SOL 357 13.761 19.321 3.360 1.00 0.00 H +ATOM 1074 HW2 SOL 357 14.991 19.851 4.300 1.00 0.00 H +ATOM 1075 OW SOL 358 3.820 25.621 4.800 1.00 0.00 O +ATOM 1076 HW1 SOL 358 4.270 24.721 4.770 1.00 0.00 H +ATOM 1077 HW2 SOL 358 2.880 25.511 5.130 1.00 0.00 H +ATOM 1078 OW SOL 359 15.471 20.841 17.291 1.00 0.00 O +ATOM 1079 HW1 SOL 359 15.421 21.211 18.211 1.00 0.00 H +ATOM 1080 HW2 SOL 359 14.751 20.151 17.171 1.00 0.00 H +ATOM 1081 OW SOL 360 6.140 19.841 1.170 1.00 0.00 O +ATOM 1082 HW1 SOL 360 7.120 19.621 1.240 1.00 0.00 H +ATOM 1083 HW2 SOL 360 5.830 19.671 0.240 1.00 0.00 H +ATOM 1084 OW SOL 361 7.810 21.261 17.491 1.00 0.00 O +ATOM 1085 HW1 SOL 361 8.480 20.651 17.921 1.00 0.00 H +ATOM 1086 HW2 SOL 361 7.080 21.451 18.141 1.00 0.00 H +ATOM 1087 OW SOL 362 13.511 24.521 14.331 1.00 0.00 O +ATOM 1088 HW1 SOL 362 13.791 24.091 15.181 1.00 0.00 H +ATOM 1089 HW2 SOL 362 13.761 25.481 14.341 1.00 0.00 H +ATOM 1090 OW SOL 363 9.220 23.651 8.990 1.00 0.00 O +ATOM 1091 HW1 SOL 363 8.970 23.561 8.030 1.00 0.00 H +ATOM 1092 HW2 SOL 363 9.700 22.831 9.300 1.00 0.00 H +ATOM 1093 OW SOL 364 5.390 19.261 5.120 1.00 0.00 O +ATOM 1094 HW1 SOL 364 4.580 19.271 5.700 1.00 0.00 H +ATOM 1095 HW2 SOL 364 5.420 20.091 4.570 1.00 0.00 H +ATOM 1096 OW SOL 365 2.970 18.971 1.710 1.00 0.00 O +ATOM 1097 HW1 SOL 365 3.460 19.811 1.500 1.00 0.00 H +ATOM 1098 HW2 SOL 365 3.590 18.321 2.160 1.00 0.00 H +ATOM 1099 OW SOL 366 9.351 20.981 4.800 1.00 0.00 O +ATOM 1100 HW1 SOL 366 8.871 21.391 4.020 1.00 0.00 H +ATOM 1101 HW2 SOL 366 10.341 20.961 4.610 1.00 0.00 H +ATOM 1102 OW SOL 367 10.761 25.451 14.641 1.00 0.00 O +ATOM 1103 HW1 SOL 367 9.961 24.841 14.671 1.00 0.00 H +ATOM 1104 HW2 SOL 367 11.571 24.921 14.401 1.00 0.00 H +ATOM 1105 OW SOL 368 4.590 30.141 7.410 1.00 0.00 O +ATOM 1106 HW1 SOL 368 3.880 29.871 8.060 1.00 0.00 H +ATOM 1107 HW2 SOL 368 4.330 29.861 6.480 1.00 0.00 H +ATOM 1108 OW SOL 369 10.321 24.111 0.160 1.00 0.00 O +ATOM 1109 HW1 SOL 369 9.911 24.931 -0.230 1.00 0.00 H +ATOM 1110 HW2 SOL 369 10.961 24.371 0.890 1.00 0.00 H +ATOM 1111 OW SOL 370 5.610 20.841 11.471 1.00 0.00 O +ATOM 1112 HW1 SOL 370 5.990 20.001 11.841 1.00 0.00 H +ATOM 1113 HW2 SOL 370 4.730 21.031 11.911 1.00 0.00 H +ATOM 1114 OW SOL 371 8.660 23.161 6.420 1.00 0.00 O +ATOM 1115 HW1 SOL 371 8.340 23.881 5.800 1.00 0.00 H +ATOM 1116 HW2 SOL 371 8.900 22.351 5.890 1.00 0.00 H +ATOM 1117 OW SOL 372 10.171 19.011 7.530 1.00 0.00 O +ATOM 1118 HW1 SOL 372 9.451 19.061 6.840 1.00 0.00 H +ATOM 1119 HW2 SOL 372 9.931 18.321 8.220 1.00 0.00 H +ATOM 1120 OW SOL 373 14.291 30.351 8.670 1.00 0.00 O +ATOM 1121 HW1 SOL 373 13.741 29.511 8.600 1.00 0.00 H +ATOM 1122 HW2 SOL 373 14.551 30.641 7.750 1.00 0.00 H +ATOM 1123 OW SOL 374 14.661 24.521 9.921 1.00 0.00 O +ATOM 1124 HW1 SOL 374 14.361 23.571 9.991 1.00 0.00 H +ATOM 1125 HW2 SOL 374 15.391 24.681 10.581 1.00 0.00 H +ATOM 1126 OW SOL 375 18.571 26.951 3.770 1.00 0.00 O +ATOM 1127 HW1 SOL 375 18.991 26.311 4.410 1.00 0.00 H +ATOM 1128 HW2 SOL 375 18.191 26.441 2.990 1.00 0.00 H +ATOM 1129 OW SOL 376 13.901 24.371 0.780 1.00 0.00 O +ATOM 1130 HW1 SOL 376 13.361 24.161 1.590 1.00 0.00 H +ATOM 1131 HW2 SOL 376 14.811 23.961 0.870 1.00 0.00 H +ATOM 1132 OW SOL 377 5.270 21.181 3.280 1.00 0.00 O +ATOM 1133 HW1 SOL 377 5.540 20.591 2.530 1.00 0.00 H +ATOM 1134 HW2 SOL 377 5.270 22.131 2.970 1.00 0.00 H +ATOM 1135 OW SOL 378 17.541 30.851 15.881 1.00 0.00 O +ATOM 1136 HW1 SOL 378 18.451 30.461 15.751 1.00 0.00 H +ATOM 1137 HW2 SOL 378 17.621 31.811 16.121 1.00 0.00 H +ATOM 1138 OW SOL 379 16.381 29.611 10.791 1.00 0.00 O +ATOM 1139 HW1 SOL 379 16.431 30.421 11.381 1.00 0.00 H +ATOM 1140 HW2 SOL 379 15.521 29.631 10.281 1.00 0.00 H +ATOM 1141 OW SOL 380 9.150 19.511 14.021 1.00 0.00 O +ATOM 1142 HW1 SOL 380 9.400 19.311 13.071 1.00 0.00 H +ATOM 1143 HW2 SOL 380 9.870 20.071 14.441 1.00 0.00 H +ATOM 1144 OW SOL 381 9.801 29.781 17.191 1.00 0.00 O +ATOM 1145 HW1 SOL 381 8.811 29.841 17.291 1.00 0.00 H +ATOM 1146 HW2 SOL 381 10.031 28.981 16.631 1.00 0.00 H +ATOM 1147 OW SOL 382 7.050 29.121 3.680 1.00 0.00 O +ATOM 1148 HW1 SOL 382 6.910 29.191 4.670 1.00 0.00 H +ATOM 1149 HW2 SOL 382 7.890 28.611 3.500 1.00 0.00 H +ATOM 1150 OW SOL 383 4.100 26.751 12.511 1.00 0.00 O +ATOM 1151 HW1 SOL 383 4.960 26.871 13.011 1.00 0.00 H +ATOM 1152 HW2 SOL 383 3.680 25.881 12.781 1.00 0.00 H +ATOM 1153 OW SOL 384 12.741 22.481 12.621 1.00 0.00 O +ATOM 1154 HW1 SOL 384 12.951 23.221 13.261 1.00 0.00 H +ATOM 1155 HW2 SOL 384 11.851 22.651 12.191 1.00 0.00 H +ATOM 1156 OW SOL 385 3.670 29.621 5.010 1.00 0.00 O +ATOM 1157 HW1 SOL 385 3.600 30.451 4.450 1.00 0.00 H +ATOM 1158 HW2 SOL 385 3.710 28.821 4.410 1.00 0.00 H +ATOM 1159 OW SOL 386 5.660 23.991 8.650 1.00 0.00 O +ATOM 1160 HW1 SOL 386 5.780 24.651 7.910 1.00 0.00 H +ATOM 1161 HW2 SOL 386 6.120 24.331 9.480 1.00 0.00 H +ATOM 1162 OW SOL 387 15.821 25.011 4.720 1.00 0.00 O +ATOM 1163 HW1 SOL 387 15.511 25.621 5.450 1.00 0.00 H +ATOM 1164 HW2 SOL 387 16.321 25.531 4.030 1.00 0.00 H +ATOM 1165 OW SOL 388 4.020 26.131 15.981 1.00 0.00 O +ATOM 1166 HW1 SOL 388 4.700 26.681 15.511 1.00 0.00 H +ATOM 1167 HW2 SOL 388 4.420 25.251 16.251 1.00 0.00 H +ATOM 1168 OW SOL 389 15.871 26.411 16.701 1.00 0.00 O +ATOM 1169 HW1 SOL 389 14.951 26.791 16.651 1.00 0.00 H +ATOM 1170 HW2 SOL 389 16.471 26.881 16.051 1.00 0.00 H +ATOM 1171 OW SOL 390 10.131 19.671 17.701 1.00 0.00 O +ATOM 1172 HW1 SOL 390 10.191 20.521 17.181 1.00 0.00 H +ATOM 1173 HW2 SOL 390 10.451 18.911 17.131 1.00 0.00 H +ATOM 1174 OW SOL 391 5.040 19.121 17.401 1.00 0.00 O +ATOM 1175 HW1 SOL 391 4.620 18.551 16.701 1.00 0.00 H +ATOM 1176 HW2 SOL 391 4.380 19.811 17.721 1.00 0.00 H +ATOM 1177 OW SOL 392 5.730 27.321 10.291 1.00 0.00 O +ATOM 1178 HW1 SOL 392 6.170 28.211 10.201 1.00 0.00 H +ATOM 1179 HW2 SOL 392 5.100 27.321 11.061 1.00 0.00 H +ATOM 1180 OW SOL 393 13.601 27.241 10.451 1.00 0.00 O +ATOM 1181 HW1 SOL 393 12.851 27.241 9.791 1.00 0.00 H +ATOM 1182 HW2 SOL 393 13.971 26.321 10.541 1.00 0.00 H +ATOM 1183 OW SOL 394 12.091 23.871 2.750 1.00 0.00 O +ATOM 1184 HW1 SOL 394 12.221 23.031 3.290 1.00 0.00 H +ATOM 1185 HW2 SOL 394 11.801 24.611 3.350 1.00 0.00 H +ATOM 1186 OW SOL 395 0.370 0.491 12.821 1.00 0.00 O +ATOM 1187 HW1 SOL 395 0.900 0.001 13.501 1.00 0.00 H +ATOM 1188 HW2 SOL 395 0.590 1.471 12.871 1.00 0.00 H +ATOM 1189 OW SOL 396 7.320 24.961 10.641 1.00 0.00 O +ATOM 1190 HW1 SOL 396 7.910 24.701 9.881 1.00 0.00 H +ATOM 1191 HW2 SOL 396 7.040 25.921 10.531 1.00 0.00 H +ATOM 1192 OW SOL 397 17.281 27.971 18.541 1.00 0.00 O +ATOM 1193 HW1 SOL 397 16.821 27.901 17.651 1.00 0.00 H +ATOM 1194 HW2 SOL 397 16.661 28.411 19.201 1.00 0.00 H +ATOM 1195 OW SOL 398 3.070 19.251 6.180 1.00 0.00 O +ATOM 1196 HW1 SOL 398 2.960 20.191 6.510 1.00 0.00 H +ATOM 1197 HW2 SOL 398 3.020 18.621 6.950 1.00 0.00 H +ATOM 1198 OW SOL 399 16.221 22.291 3.740 1.00 0.00 O +ATOM 1199 HW1 SOL 399 16.241 21.531 4.380 1.00 0.00 H +ATOM 1200 HW2 SOL 399 15.741 23.061 4.140 1.00 0.00 H +ATOM 1201 OW SOL 400 10.231 26.281 9.661 1.00 0.00 O +ATOM 1202 HW1 SOL 400 10.381 26.491 10.621 1.00 0.00 H +ATOM 1203 HW2 SOL 400 9.931 25.331 9.571 1.00 0.00 H +ATOM 1204 OW SOL 401 3.500 27.601 18.041 1.00 0.00 O +ATOM 1205 HW1 SOL 401 4.260 28.041 18.521 1.00 0.00 H +ATOM 1206 HW2 SOL 401 3.850 27.131 17.221 1.00 0.00 H +ATOM 1207 OW SOL 402 15.401 21.361 1.250 1.00 0.00 O +ATOM 1208 HW1 SOL 402 14.791 20.611 1.480 1.00 0.00 H +ATOM 1209 HW2 SOL 402 15.621 21.881 2.080 1.00 0.00 H +ATOM 1210 OW SOL 403 13.031 27.001 0.420 1.00 0.00 O +ATOM 1211 HW1 SOL 403 13.371 26.071 0.570 1.00 0.00 H +ATOM 1212 HW2 SOL 403 13.211 27.271 -0.530 1.00 0.00 H +ATOM 1213 OW SOL 404 3.190 26.721 9.491 1.00 0.00 O +ATOM 1214 HW1 SOL 404 4.120 27.081 9.541 1.00 0.00 H +ATOM 1215 HW2 SOL 404 3.130 25.871 10.011 1.00 0.00 H +ATOM 1216 OW SOL 405 3.390 23.711 10.061 1.00 0.00 O +ATOM 1217 HW1 SOL 405 2.870 22.881 9.891 1.00 0.00 H +ATOM 1218 HW2 SOL 405 4.160 23.761 9.421 1.00 0.00 H +ATOM 1219 OW SOL 406 11.381 22.421 16.781 1.00 0.00 O +ATOM 1220 HW1 SOL 406 10.931 23.051 17.421 1.00 0.00 H +ATOM 1221 HW2 SOL 406 12.311 22.731 16.611 1.00 0.00 H +ATOM 1222 OW SOL 407 11.601 20.691 14.771 1.00 0.00 O +ATOM 1223 HW1 SOL 407 11.601 21.331 15.541 1.00 0.00 H +ATOM 1224 HW2 SOL 407 11.881 21.171 13.941 1.00 0.00 H +ATOM 1225 OW SOL 408 10.021 26.581 12.381 1.00 0.00 O +ATOM 1226 HW1 SOL 408 10.431 26.261 13.241 1.00 0.00 H +ATOM 1227 HW2 SOL 408 9.061 26.311 12.351 1.00 0.00 H +ATOM 1228 OW SOL 409 0.400 24.061 11.141 1.00 0.00 O +ATOM 1229 HW1 SOL 409 1.250 23.731 10.731 1.00 0.00 H +ATOM 1230 HW2 SOL 409 0.530 24.211 12.121 1.00 0.00 H +ATOM 1231 OW SOL 410 1.890 23.821 17.221 1.00 0.00 O +ATOM 1232 HW1 SOL 410 2.480 23.421 16.521 1.00 0.00 H +ATOM 1233 HW2 SOL 410 1.310 24.531 16.811 1.00 0.00 H +ATOM 1234 OW SOL 411 13.691 28.121 16.601 1.00 0.00 O +ATOM 1235 HW1 SOL 411 14.081 29.011 16.801 1.00 0.00 H +ATOM 1236 HW2 SOL 411 13.791 27.921 15.631 1.00 0.00 H +ATOM 1237 OW SOL 412 8.150 24.341 3.250 1.00 0.00 O +ATOM 1238 HW1 SOL 412 8.220 23.451 2.790 1.00 0.00 H +ATOM 1239 HW2 SOL 412 7.210 24.681 3.170 1.00 0.00 H +ATOM 1240 OW SOL 413 16.571 24.661 12.061 1.00 0.00 O +ATOM 1241 HW1 SOL 413 16.191 23.971 12.681 1.00 0.00 H +ATOM 1242 HW2 SOL 413 17.391 24.301 11.621 1.00 0.00 H +ATOM 1243 OW SOL 414 6.710 23.261 12.691 1.00 0.00 O +ATOM 1244 HW1 SOL 414 6.370 22.371 12.391 1.00 0.00 H +ATOM 1245 HW2 SOL 414 6.970 23.801 11.891 1.00 0.00 H +ATOM 1246 OW SOL 415 4.730 23.621 1.910 1.00 0.00 O +ATOM 1247 HW1 SOL 415 5.340 24.421 1.950 1.00 0.00 H +ATOM 1248 HW2 SOL 415 3.780 23.931 1.980 1.00 0.00 H +ATOM 1249 OW SOL 416 1.590 29.991 14.661 1.00 0.00 O +ATOM 1250 HW1 SOL 416 1.810 29.381 15.421 1.00 0.00 H +ATOM 1251 HW2 SOL 416 1.690 29.501 13.801 1.00 0.00 H +ATOM 1252 OW SOL 417 13.471 29.211 12.341 1.00 0.00 O +ATOM 1253 HW1 SOL 417 13.711 28.581 11.601 1.00 0.00 H +ATOM 1254 HW2 SOL 417 12.571 29.611 12.161 1.00 0.00 H +ATOM 1255 OW SOL 418 13.021 27.171 3.090 1.00 0.00 O +ATOM 1256 HW1 SOL 418 12.161 26.861 3.510 1.00 0.00 H +ATOM 1257 HW2 SOL 418 12.981 27.031 2.100 1.00 0.00 H +ATOM 1258 OW SOL 419 0.830 31.201 10.221 1.00 0.00 O +ATOM 1259 HW1 SOL 419 0.780 31.191 11.221 1.00 0.00 H +ATOM 1260 HW2 SOL 419 0.000 30.791 9.841 1.00 0.00 H +ATOM 1261 OW SOL 420 9.030 19.481 1.330 1.00 0.00 O +ATOM 1262 HW1 SOL 420 9.540 19.491 0.470 1.00 0.00 H +ATOM 1263 HW2 SOL 420 9.590 19.061 2.040 1.00 0.00 H +ATOM 1264 OW SOL 421 17.261 19.971 5.230 1.00 0.00 O +ATOM 1265 HW1 SOL 421 17.991 19.801 4.560 1.00 0.00 H +ATOM 1266 HW2 SOL 421 16.951 19.101 5.610 1.00 0.00 H +ATOM 1267 OW SOL 422 12.801 27.891 6.720 1.00 0.00 O +ATOM 1268 HW1 SOL 422 13.401 27.081 6.740 1.00 0.00 H +ATOM 1269 HW2 SOL 422 13.201 28.581 6.120 1.00 0.00 H +ATOM 1270 OW SOL 423 18.411 20.371 9.631 1.00 0.00 O +ATOM 1271 HW1 SOL 423 18.801 19.521 9.271 1.00 0.00 H +ATOM 1272 HW2 SOL 423 17.431 20.391 9.441 1.00 0.00 H +ATOM 1273 OW SOL 424 2.630 21.881 7.200 1.00 0.00 O +ATOM 1274 HW1 SOL 424 1.840 22.391 6.860 1.00 0.00 H +ATOM 1275 HW2 SOL 424 2.540 21.731 8.180 1.00 0.00 H +ATOM 1276 OW SOL 425 8.220 28.641 13.721 1.00 0.00 O +ATOM 1277 HW1 SOL 425 8.620 28.631 12.801 1.00 0.00 H +ATOM 1278 HW2 SOL 425 8.320 29.561 14.121 1.00 0.00 H +ATOM 1279 OW SOL 426 9.160 27.721 2.910 1.00 0.00 O +ATOM 1280 HW1 SOL 426 9.790 28.101 2.230 1.00 0.00 H +ATOM 1281 HW2 SOL 426 9.560 26.891 3.300 1.00 0.00 H +ATOM 1282 OW SOL 427 3.720 0.271 14.901 1.00 0.00 O +ATOM 1283 HW1 SOL 427 3.590 1.201 14.561 1.00 0.00 H +ATOM 1284 HW2 SOL 427 2.880 -0.249 14.771 1.00 0.00 H +ATOM 1285 OW SOL 428 16.141 0.311 12.891 1.00 0.00 O +ATOM 1286 HW1 SOL 428 16.741 0.341 13.691 1.00 0.00 H +ATOM 1287 HW2 SOL 428 15.391 0.951 13.021 1.00 0.00 H +ATOM 1288 OW SOL 429 10.391 29.601 6.960 1.00 0.00 O +ATOM 1289 HW1 SOL 429 9.691 29.131 7.500 1.00 0.00 H +ATOM 1290 HW2 SOL 429 10.981 28.921 6.530 1.00 0.00 H +ATOM 1291 OW SOL 430 10.141 20.981 9.711 1.00 0.00 O +ATOM 1292 HW1 SOL 430 10.061 20.621 8.781 1.00 0.00 H +ATOM 1293 HW2 SOL 430 10.121 20.221 10.361 1.00 0.00 H +ATOM 1294 OW SOL 431 17.091 22.471 13.811 1.00 0.00 O +ATOM 1295 HW1 SOL 431 17.821 23.161 13.851 1.00 0.00 H +ATOM 1296 HW2 SOL 431 17.371 21.721 13.221 1.00 0.00 H +ATOM 1297 OW SOL 432 6.720 20.651 14.891 1.00 0.00 O +ATOM 1298 HW1 SOL 432 7.620 20.491 14.491 1.00 0.00 H +ATOM 1299 HW2 SOL 432 6.800 20.701 15.881 1.00 0.00 H +ATOM 1300 OW SOL 433 14.401 27.181 13.981 1.00 0.00 O +ATOM 1301 HW1 SOL 433 13.831 27.701 13.351 1.00 0.00 H +ATOM 1302 HW2 SOL 433 15.361 27.301 13.741 1.00 0.00 H +ATOM 1303 OW SOL 434 6.130 27.041 14.311 1.00 0.00 O +ATOM 1304 HW1 SOL 434 6.690 27.851 14.141 1.00 0.00 H +ATOM 1305 HW2 SOL 434 6.720 26.241 14.341 1.00 0.00 H +ATOM 1306 OW SOL 435 7.160 24.271 17.081 1.00 0.00 O +ATOM 1307 HW1 SOL 435 7.350 24.921 17.821 1.00 0.00 H +ATOM 1308 HW2 SOL 435 7.760 23.471 17.171 1.00 0.00 H +ATOM 1309 OW SOL 436 14.501 30.821 16.331 1.00 0.00 O +ATOM 1310 HW1 SOL 436 14.411 30.721 17.321 1.00 0.00 H +ATOM 1311 HW2 SOL 436 15.461 30.751 16.071 1.00 0.00 H +ATOM 1312 OW SOL 437 16.741 27.451 12.541 1.00 0.00 O +ATOM 1313 HW1 SOL 437 16.471 26.561 12.171 1.00 0.00 H +ATOM 1314 HW2 SOL 437 16.751 28.131 11.811 1.00 0.00 H +ATOM 1315 OW SOL 438 12.251 21.871 4.490 1.00 0.00 O +ATOM 1316 HW1 SOL 438 12.901 21.131 4.380 1.00 0.00 H +ATOM 1317 HW2 SOL 438 12.451 22.371 5.330 1.00 0.00 H +ATOM 1318 OW SOL 439 5.940 26.071 6.520 1.00 0.00 O +ATOM 1319 HW1 SOL 439 6.440 26.921 6.330 1.00 0.00 H +ATOM 1320 HW2 SOL 439 5.060 26.091 6.040 1.00 0.00 H +ATOM 1321 OW SOL 440 17.771 22.041 16.421 1.00 0.00 O +ATOM 1322 HW1 SOL 440 17.601 22.351 15.481 1.00 0.00 H +ATOM 1323 HW2 SOL 440 16.931 21.671 16.801 1.00 0.00 H +ATOM 1324 OW SOL 441 17.301 27.961 15.171 1.00 0.00 O +ATOM 1325 HW1 SOL 441 17.681 28.871 15.321 1.00 0.00 H +ATOM 1326 HW2 SOL 441 17.221 27.791 14.181 1.00 0.00 H +ATOM 1327 OW SOL 442 8.590 28.181 8.610 1.00 0.00 O +ATOM 1328 HW1 SOL 442 9.130 27.491 9.090 1.00 0.00 H +ATOM 1329 HW2 SOL 442 8.270 28.871 9.270 1.00 0.00 H +ATOM 1330 OW SOL 443 10.831 28.461 0.870 1.00 0.00 O +ATOM 1331 HW1 SOL 443 10.601 28.991 0.050 1.00 0.00 H +ATOM 1332 HW2 SOL 443 11.641 27.901 0.680 1.00 0.00 H +ATOM 1333 OW SOL 444 0.790 31.021 6.530 1.00 0.00 O +ATOM 1334 HW1 SOL 444 0.780 30.551 7.410 1.00 0.00 H +ATOM 1335 HW2 SOL 444 1.610 30.741 6.020 1.00 0.00 H +ATOM 1336 OW SOL 445 18.241 20.541 12.271 1.00 0.00 O +ATOM 1337 HW1 SOL 445 18.201 19.641 12.711 1.00 0.00 H +ATOM 1338 HW2 SOL 445 18.271 20.431 11.281 1.00 0.00 H +ATOM 1339 OW SOL 446 4.280 22.861 5.200 1.00 0.00 O +ATOM 1340 HW1 SOL 446 4.580 22.141 4.580 1.00 0.00 H +ATOM 1341 HW2 SOL 446 3.890 22.461 6.030 1.00 0.00 H +ATOM 1342 OW SOL 447 3.170 24.091 12.801 1.00 0.00 O +ATOM 1343 HW1 SOL 447 3.550 23.501 13.521 1.00 0.00 H +ATOM 1344 HW2 SOL 447 3.570 23.831 11.921 1.00 0.00 H +ATOM 1345 OW SOL 448 14.241 20.761 11.121 1.00 0.00 O +ATOM 1346 HW1 SOL 448 14.761 20.111 11.671 1.00 0.00 H +ATOM 1347 HW2 SOL 448 13.751 21.391 11.731 1.00 0.00 H +ATOM 1348 OW SOL 449 10.011 18.961 11.541 1.00 0.00 O +ATOM 1349 HW1 SOL 449 9.381 18.241 11.231 1.00 0.00 H +ATOM 1350 HW2 SOL 449 10.941 18.601 11.541 1.00 0.00 H +ATOM 1351 OW SOL 450 7.700 0.691 3.010 1.00 0.00 O +ATOM 1352 HW1 SOL 450 7.240 -0.179 3.180 1.00 0.00 H +ATOM 1353 HW2 SOL 450 8.610 0.661 3.420 1.00 0.00 H +ATOM 1354 OW SOL 451 13.521 19.141 1.680 1.00 0.00 O +ATOM 1355 HW1 SOL 451 13.871 18.731 0.840 1.00 0.00 H +ATOM 1356 HW2 SOL 451 12.621 18.761 1.880 1.00 0.00 H +ATOM 1357 OW SOL 452 13.001 23.151 6.910 1.00 0.00 O +ATOM 1358 HW1 SOL 452 12.411 23.951 6.950 1.00 0.00 H +ATOM 1359 HW2 SOL 452 13.151 22.801 7.840 1.00 0.00 H +ATOM 1360 OW SOL 453 15.931 20.831 8.820 1.00 0.00 O +ATOM 1361 HW1 SOL 453 15.091 20.821 9.360 1.00 0.00 H +ATOM 1362 HW2 SOL 453 15.951 21.661 8.260 1.00 0.00 H +ATOM 1363 OW SOL 454 0.390 29.391 3.000 1.00 0.00 O +ATOM 1364 HW1 SOL 454 1.380 29.281 2.910 1.00 0.00 H +ATOM 1365 HW2 SOL 454 -0.010 28.531 3.320 1.00 0.00 H +ATOM 1366 OW SOL 455 17.431 24.801 27.181 1.00 0.00 O +ATOM 1367 HW1 SOL 455 17.761 25.741 27.181 1.00 0.00 H +ATOM 1368 HW2 SOL 455 17.941 24.261 27.841 1.00 0.00 H +ATOM 1369 OW SOL 456 11.351 25.651 25.791 1.00 0.00 O +ATOM 1370 HW1 SOL 456 11.921 26.431 25.541 1.00 0.00 H +ATOM 1371 HW2 SOL 456 10.751 25.911 26.551 1.00 0.00 H +ATOM 1372 OW SOL 457 17.551 24.691 20.931 1.00 0.00 O +ATOM 1373 HW1 SOL 457 17.431 24.561 19.941 1.00 0.00 H +ATOM 1374 HW2 SOL 457 17.251 23.881 21.421 1.00 0.00 H +ATOM 1375 OW SOL 458 7.680 30.061 28.851 1.00 0.00 O +ATOM 1376 HW1 SOL 458 6.900 30.231 29.451 1.00 0.00 H +ATOM 1377 HW2 SOL 458 8.020 30.931 28.491 1.00 0.00 H +ATOM 1378 OW SOL 459 6.850 28.741 25.271 1.00 0.00 O +ATOM 1379 HW1 SOL 459 7.540 28.581 25.971 1.00 0.00 H +ATOM 1380 HW2 SOL 459 6.120 29.311 25.651 1.00 0.00 H +ATOM 1381 OW SOL 460 2.400 29.531 27.481 1.00 0.00 O +ATOM 1382 HW1 SOL 460 2.540 28.691 28.001 1.00 0.00 H +ATOM 1383 HW2 SOL 460 1.850 30.171 28.031 1.00 0.00 H +ATOM 1384 OW SOL 461 6.060 28.261 19.851 1.00 0.00 O +ATOM 1385 HW1 SOL 461 6.130 29.101 19.311 1.00 0.00 H +ATOM 1386 HW2 SOL 461 6.520 28.391 20.731 1.00 0.00 H +ATOM 1387 OW SOL 462 1.220 25.051 24.251 1.00 0.00 O +ATOM 1388 HW1 SOL 462 0.770 24.171 24.421 1.00 0.00 H +ATOM 1389 HW2 SOL 462 1.210 25.591 25.091 1.00 0.00 H +ATOM 1390 OW SOL 463 16.891 27.841 24.741 1.00 0.00 O +ATOM 1391 HW1 SOL 463 17.841 27.551 24.821 1.00 0.00 H +ATOM 1392 HW2 SOL 463 16.811 28.491 23.991 1.00 0.00 H +ATOM 1393 OW SOL 464 16.411 29.701 22.941 1.00 0.00 O +ATOM 1394 HW1 SOL 464 17.271 29.721 22.421 1.00 0.00 H +ATOM 1395 HW2 SOL 464 16.551 30.171 23.821 1.00 0.00 H +ATOM 1396 OW SOL 465 6.130 1.041 25.881 1.00 0.00 O +ATOM 1397 HW1 SOL 465 5.640 0.171 25.971 1.00 0.00 H +ATOM 1398 HW2 SOL 465 5.900 1.471 25.011 1.00 0.00 H +ATOM 1399 OW SOL 466 8.090 18.661 23.641 1.00 0.00 O +ATOM 1400 HW1 SOL 466 8.490 19.571 23.551 1.00 0.00 H +ATOM 1401 HW2 SOL 466 7.090 18.741 23.701 1.00 0.00 H +ATOM 1402 OW SOL 467 15.251 28.611 20.521 1.00 0.00 O +ATOM 1403 HW1 SOL 467 14.621 27.851 20.651 1.00 0.00 H +ATOM 1404 HW2 SOL 467 15.731 28.791 21.381 1.00 0.00 H +ATOM 1405 OW SOL 468 5.980 25.911 21.321 1.00 0.00 O +ATOM 1406 HW1 SOL 468 6.220 26.601 20.641 1.00 0.00 H +ATOM 1407 HW2 SOL 468 5.200 26.241 21.861 1.00 0.00 H +ATOM 1408 OW SOL 469 12.811 22.071 28.061 1.00 0.00 O +ATOM 1409 HW1 SOL 469 11.951 21.571 27.931 1.00 0.00 H +ATOM 1410 HW2 SOL 469 13.431 21.531 28.621 1.00 0.00 H +ATOM 1411 OW SOL 470 10.411 25.631 22.911 1.00 0.00 O +ATOM 1412 HW1 SOL 470 10.671 25.591 23.871 1.00 0.00 H +ATOM 1413 HW2 SOL 470 9.561 25.121 22.771 1.00 0.00 H +ATOM 1414 OW SOL 471 8.650 22.101 20.571 1.00 0.00 O +ATOM 1415 HW1 SOL 471 9.240 22.731 20.081 1.00 0.00 H +ATOM 1416 HW2 SOL 471 8.840 21.161 20.281 1.00 0.00 H +ATOM 1417 OW SOL 472 13.621 30.061 24.071 1.00 0.00 O +ATOM 1418 HW1 SOL 472 14.451 29.771 23.591 1.00 0.00 H +ATOM 1419 HW2 SOL 472 13.131 30.731 23.511 1.00 0.00 H +ATOM 1420 OW SOL 473 5.500 20.581 27.471 1.00 0.00 O +ATOM 1421 HW1 SOL 473 5.450 20.531 28.471 1.00 0.00 H +ATOM 1422 HW2 SOL 473 5.520 21.541 27.181 1.00 0.00 H +ATOM 1423 OW SOL 474 17.951 29.281 27.351 1.00 0.00 O +ATOM 1424 HW1 SOL 474 17.331 29.131 26.591 1.00 0.00 H +ATOM 1425 HW2 SOL 474 17.431 29.391 28.201 1.00 0.00 H +ATOM 1426 OW SOL 475 3.210 28.051 21.041 1.00 0.00 O +ATOM 1427 HW1 SOL 475 4.030 28.441 20.621 1.00 0.00 H +ATOM 1428 HW2 SOL 475 2.940 27.231 20.551 1.00 0.00 H +ATOM 1429 OW SOL 476 14.581 25.971 25.901 1.00 0.00 O +ATOM 1430 HW1 SOL 476 14.531 25.321 26.651 1.00 0.00 H +ATOM 1431 HW2 SOL 476 15.381 26.561 26.031 1.00 0.00 H +ATOM 1432 OW SOL 477 14.001 19.691 22.881 1.00 0.00 O +ATOM 1433 HW1 SOL 477 13.761 19.321 21.981 1.00 0.00 H +ATOM 1434 HW2 SOL 477 14.991 19.851 22.921 1.00 0.00 H +ATOM 1435 OW SOL 478 3.820 25.621 23.421 1.00 0.00 O +ATOM 1436 HW1 SOL 478 4.270 24.721 23.391 1.00 0.00 H +ATOM 1437 HW2 SOL 478 2.880 25.511 23.751 1.00 0.00 H +ATOM 1438 OW SOL 479 6.140 19.841 19.791 1.00 0.00 O +ATOM 1439 HW1 SOL 479 7.120 19.621 19.861 1.00 0.00 H +ATOM 1440 HW2 SOL 479 5.830 19.671 18.861 1.00 0.00 H +ATOM 1441 OW SOL 480 9.220 23.651 27.611 1.00 0.00 O +ATOM 1442 HW1 SOL 480 8.970 23.561 26.651 1.00 0.00 H +ATOM 1443 HW2 SOL 480 9.700 22.831 27.921 1.00 0.00 H +ATOM 1444 OW SOL 481 5.390 19.261 23.741 1.00 0.00 O +ATOM 1445 HW1 SOL 481 4.580 19.271 24.321 1.00 0.00 H +ATOM 1446 HW2 SOL 481 5.420 20.091 23.191 1.00 0.00 H +ATOM 1447 OW SOL 482 2.970 18.971 20.331 1.00 0.00 O +ATOM 1448 HW1 SOL 482 3.460 19.811 20.121 1.00 0.00 H +ATOM 1449 HW2 SOL 482 3.590 18.321 20.781 1.00 0.00 H +ATOM 1450 OW SOL 483 9.351 20.981 23.421 1.00 0.00 O +ATOM 1451 HW1 SOL 483 8.871 21.391 22.641 1.00 0.00 H +ATOM 1452 HW2 SOL 483 10.341 20.961 23.231 1.00 0.00 H +ATOM 1453 OW SOL 484 4.590 30.141 26.031 1.00 0.00 O +ATOM 1454 HW1 SOL 484 3.880 29.871 26.681 1.00 0.00 H +ATOM 1455 HW2 SOL 484 4.330 29.861 25.101 1.00 0.00 H +ATOM 1456 OW SOL 485 10.321 24.111 18.781 1.00 0.00 O +ATOM 1457 HW1 SOL 485 9.911 24.931 18.391 1.00 0.00 H +ATOM 1458 HW2 SOL 485 10.961 24.371 19.511 1.00 0.00 H +ATOM 1459 OW SOL 486 8.660 23.161 25.041 1.00 0.00 O +ATOM 1460 HW1 SOL 486 8.340 23.881 24.421 1.00 0.00 H +ATOM 1461 HW2 SOL 486 8.900 22.351 24.511 1.00 0.00 H +ATOM 1462 OW SOL 487 10.171 19.011 26.151 1.00 0.00 O +ATOM 1463 HW1 SOL 487 9.451 19.061 25.461 1.00 0.00 H +ATOM 1464 HW2 SOL 487 9.931 18.321 26.841 1.00 0.00 H +ATOM 1465 OW SOL 488 14.291 30.351 27.291 1.00 0.00 O +ATOM 1466 HW1 SOL 488 13.741 29.511 27.221 1.00 0.00 H +ATOM 1467 HW2 SOL 488 14.551 30.641 26.371 1.00 0.00 H +ATOM 1468 OW SOL 489 14.661 24.521 28.541 1.00 0.00 O +ATOM 1469 HW1 SOL 489 14.361 23.571 28.611 1.00 0.00 H +ATOM 1470 HW2 SOL 489 15.391 24.681 29.201 1.00 0.00 H +ATOM 1471 OW SOL 490 18.571 26.951 22.391 1.00 0.00 O +ATOM 1472 HW1 SOL 490 18.991 26.311 23.031 1.00 0.00 H +ATOM 1473 HW2 SOL 490 18.191 26.441 21.611 1.00 0.00 H +ATOM 1474 OW SOL 491 13.901 24.371 19.401 1.00 0.00 O +ATOM 1475 HW1 SOL 491 13.361 24.161 20.211 1.00 0.00 H +ATOM 1476 HW2 SOL 491 14.811 23.961 19.491 1.00 0.00 H +ATOM 1477 OW SOL 492 5.270 21.181 21.901 1.00 0.00 O +ATOM 1478 HW1 SOL 492 5.540 20.591 21.151 1.00 0.00 H +ATOM 1479 HW2 SOL 492 5.270 22.131 21.591 1.00 0.00 H +ATOM 1480 OW SOL 493 16.381 29.611 29.411 1.00 0.00 O +ATOM 1481 HW1 SOL 493 16.431 30.421 30.001 1.00 0.00 H +ATOM 1482 HW2 SOL 493 15.521 29.631 28.901 1.00 0.00 H +ATOM 1483 OW SOL 494 7.050 29.121 22.301 1.00 0.00 O +ATOM 1484 HW1 SOL 494 6.910 29.191 23.291 1.00 0.00 H +ATOM 1485 HW2 SOL 494 7.890 28.611 22.121 1.00 0.00 H +ATOM 1486 OW SOL 495 4.100 26.751 31.131 1.00 0.00 O +ATOM 1487 HW1 SOL 495 4.960 26.871 31.631 1.00 0.00 H +ATOM 1488 HW2 SOL 495 3.680 25.881 31.401 1.00 0.00 H +ATOM 1489 OW SOL 496 3.670 29.621 23.631 1.00 0.00 O +ATOM 1490 HW1 SOL 496 3.600 30.451 23.071 1.00 0.00 H +ATOM 1491 HW2 SOL 496 3.710 28.821 23.031 1.00 0.00 H +ATOM 1492 OW SOL 497 5.660 23.991 27.271 1.00 0.00 O +ATOM 1493 HW1 SOL 497 5.780 24.651 26.531 1.00 0.00 H +ATOM 1494 HW2 SOL 497 6.120 24.331 28.101 1.00 0.00 H +ATOM 1495 OW SOL 498 15.821 25.011 23.341 1.00 0.00 O +ATOM 1496 HW1 SOL 498 15.511 25.621 24.071 1.00 0.00 H +ATOM 1497 HW2 SOL 498 16.321 25.531 22.651 1.00 0.00 H +ATOM 1498 OW SOL 499 5.730 27.321 28.911 1.00 0.00 O +ATOM 1499 HW1 SOL 499 6.170 28.211 28.821 1.00 0.00 H +ATOM 1500 HW2 SOL 499 5.100 27.321 29.681 1.00 0.00 H +ATOM 1501 OW SOL 500 13.601 27.241 29.071 1.00 0.00 O +ATOM 1502 HW1 SOL 500 12.851 27.241 28.411 1.00 0.00 H +ATOM 1503 HW2 SOL 500 13.971 26.321 29.161 1.00 0.00 H +ATOM 1504 OW SOL 501 12.091 23.871 21.371 1.00 0.00 O +ATOM 1505 HW1 SOL 501 12.221 23.031 21.911 1.00 0.00 H +ATOM 1506 HW2 SOL 501 11.801 24.611 21.971 1.00 0.00 H +ATOM 1507 OW SOL 502 0.370 0.491 0.211 1.00 0.00 O +ATOM 1508 HW1 SOL 502 0.900 0.001 0.891 1.00 0.00 H +ATOM 1509 HW2 SOL 502 0.590 1.471 0.261 1.00 0.00 H +ATOM 1510 OW SOL 503 7.320 24.961 29.261 1.00 0.00 O +ATOM 1511 HW1 SOL 503 7.910 24.701 28.501 1.00 0.00 H +ATOM 1512 HW2 SOL 503 7.040 25.921 29.151 1.00 0.00 H +ATOM 1513 OW SOL 504 3.070 19.251 24.801 1.00 0.00 O +ATOM 1514 HW1 SOL 504 2.960 20.191 25.131 1.00 0.00 H +ATOM 1515 HW2 SOL 504 3.020 18.621 25.571 1.00 0.00 H +ATOM 1516 OW SOL 505 16.221 22.291 22.361 1.00 0.00 O +ATOM 1517 HW1 SOL 505 16.241 21.531 23.001 1.00 0.00 H +ATOM 1518 HW2 SOL 505 15.741 23.061 22.761 1.00 0.00 H +ATOM 1519 OW SOL 506 10.231 26.281 28.281 1.00 0.00 O +ATOM 1520 HW1 SOL 506 10.381 26.491 29.241 1.00 0.00 H +ATOM 1521 HW2 SOL 506 9.931 25.331 28.191 1.00 0.00 H +ATOM 1522 OW SOL 507 15.401 21.361 19.871 1.00 0.00 O +ATOM 1523 HW1 SOL 507 14.791 20.611 20.101 1.00 0.00 H +ATOM 1524 HW2 SOL 507 15.621 21.881 20.701 1.00 0.00 H +ATOM 1525 OW SOL 508 13.031 27.001 19.041 1.00 0.00 O +ATOM 1526 HW1 SOL 508 13.371 26.071 19.191 1.00 0.00 H +ATOM 1527 HW2 SOL 508 13.211 27.271 18.091 1.00 0.00 H +ATOM 1528 OW SOL 509 3.190 26.721 28.111 1.00 0.00 O +ATOM 1529 HW1 SOL 509 4.120 27.081 28.161 1.00 0.00 H +ATOM 1530 HW2 SOL 509 3.130 25.871 28.631 1.00 0.00 H +ATOM 1531 OW SOL 510 3.390 23.711 28.681 1.00 0.00 O +ATOM 1532 HW1 SOL 510 2.870 22.881 28.511 1.00 0.00 H +ATOM 1533 HW2 SOL 510 4.160 23.761 28.041 1.00 0.00 H +ATOM 1534 OW SOL 511 10.021 26.581 31.001 1.00 0.00 O +ATOM 1535 HW1 SOL 511 10.431 26.261 31.861 1.00 0.00 H +ATOM 1536 HW2 SOL 511 9.061 26.311 30.971 1.00 0.00 H +ATOM 1537 OW SOL 512 0.400 24.061 29.761 1.00 0.00 O +ATOM 1538 HW1 SOL 512 1.250 23.731 29.351 1.00 0.00 H +ATOM 1539 HW2 SOL 512 0.530 24.211 30.741 1.00 0.00 H +ATOM 1540 OW SOL 513 8.150 24.341 21.871 1.00 0.00 O +ATOM 1541 HW1 SOL 513 8.220 23.451 21.411 1.00 0.00 H +ATOM 1542 HW2 SOL 513 7.210 24.681 21.791 1.00 0.00 H +ATOM 1543 OW SOL 514 16.571 24.661 30.681 1.00 0.00 O +ATOM 1544 HW1 SOL 514 16.191 23.971 31.301 1.00 0.00 H +ATOM 1545 HW2 SOL 514 17.391 24.301 30.241 1.00 0.00 H +ATOM 1546 OW SOL 515 6.710 23.261 0.081 1.00 0.00 O +ATOM 1547 HW1 SOL 515 6.370 22.371 -0.219 1.00 0.00 H +ATOM 1548 HW2 SOL 515 6.970 23.801 -0.719 1.00 0.00 H +ATOM 1549 OW SOL 516 4.730 23.621 20.531 1.00 0.00 O +ATOM 1550 HW1 SOL 516 5.340 24.421 20.571 1.00 0.00 H +ATOM 1551 HW2 SOL 516 3.780 23.931 20.601 1.00 0.00 H +ATOM 1552 OW SOL 517 13.471 29.211 30.961 1.00 0.00 O +ATOM 1553 HW1 SOL 517 13.711 28.581 30.221 1.00 0.00 H +ATOM 1554 HW2 SOL 517 12.571 29.611 30.781 1.00 0.00 H +ATOM 1555 OW SOL 518 13.021 27.171 21.711 1.00 0.00 O +ATOM 1556 HW1 SOL 518 12.161 26.861 22.131 1.00 0.00 H +ATOM 1557 HW2 SOL 518 12.981 27.031 20.721 1.00 0.00 H +ATOM 1558 OW SOL 519 0.830 31.201 28.841 1.00 0.00 O +ATOM 1559 HW1 SOL 519 0.780 31.191 29.841 1.00 0.00 H +ATOM 1560 HW2 SOL 519 0.000 30.791 28.461 1.00 0.00 H +ATOM 1561 OW SOL 520 9.030 19.481 19.951 1.00 0.00 O +ATOM 1562 HW1 SOL 520 9.540 19.491 19.091 1.00 0.00 H +ATOM 1563 HW2 SOL 520 9.590 19.061 20.661 1.00 0.00 H +ATOM 1564 OW SOL 521 17.261 19.971 23.851 1.00 0.00 O +ATOM 1565 HW1 SOL 521 17.991 19.801 23.181 1.00 0.00 H +ATOM 1566 HW2 SOL 521 16.951 19.101 24.231 1.00 0.00 H +ATOM 1567 OW SOL 522 12.801 27.891 25.341 1.00 0.00 O +ATOM 1568 HW1 SOL 522 13.401 27.081 25.361 1.00 0.00 H +ATOM 1569 HW2 SOL 522 13.201 28.581 24.741 1.00 0.00 H +ATOM 1570 OW SOL 523 18.411 20.371 28.251 1.00 0.00 O +ATOM 1571 HW1 SOL 523 18.801 19.521 27.891 1.00 0.00 H +ATOM 1572 HW2 SOL 523 17.431 20.391 28.061 1.00 0.00 H +ATOM 1573 OW SOL 524 2.630 21.881 25.821 1.00 0.00 O +ATOM 1574 HW1 SOL 524 1.840 22.391 25.481 1.00 0.00 H +ATOM 1575 HW2 SOL 524 2.540 21.731 26.801 1.00 0.00 H +ATOM 1576 OW SOL 525 8.220 28.641 1.111 1.00 0.00 O +ATOM 1577 HW1 SOL 525 8.620 28.631 0.191 1.00 0.00 H +ATOM 1578 HW2 SOL 525 8.320 29.561 1.511 1.00 0.00 H +ATOM 1579 OW SOL 526 9.160 27.721 21.531 1.00 0.00 O +ATOM 1580 HW1 SOL 526 9.790 28.101 20.851 1.00 0.00 H +ATOM 1581 HW2 SOL 526 9.560 26.891 21.921 1.00 0.00 H +ATOM 1582 OW SOL 527 16.141 0.311 0.281 1.00 0.00 O +ATOM 1583 HW1 SOL 527 16.741 0.341 1.081 1.00 0.00 H +ATOM 1584 HW2 SOL 527 15.391 0.951 0.411 1.00 0.00 H +ATOM 1585 OW SOL 528 10.391 29.601 25.581 1.00 0.00 O +ATOM 1586 HW1 SOL 528 9.691 29.131 26.121 1.00 0.00 H +ATOM 1587 HW2 SOL 528 10.981 28.921 25.151 1.00 0.00 H +ATOM 1588 OW SOL 529 10.141 20.981 28.331 1.00 0.00 O +ATOM 1589 HW1 SOL 529 10.061 20.621 27.401 1.00 0.00 H +ATOM 1590 HW2 SOL 529 10.121 20.221 28.981 1.00 0.00 H +ATOM 1591 OW SOL 530 17.091 22.471 1.201 1.00 0.00 O +ATOM 1592 HW1 SOL 530 17.821 23.161 1.241 1.00 0.00 H +ATOM 1593 HW2 SOL 530 17.371 21.721 0.611 1.00 0.00 H +ATOM 1594 OW SOL 531 0.750 22.071 18.951 1.00 0.00 O +ATOM 1595 HW1 SOL 531 -0.170 21.791 18.661 1.00 0.00 H +ATOM 1596 HW2 SOL 531 1.060 22.841 18.391 1.00 0.00 H +ATOM 1597 OW SOL 532 16.741 27.451 31.161 1.00 0.00 O +ATOM 1598 HW1 SOL 532 16.471 26.561 30.791 1.00 0.00 H +ATOM 1599 HW2 SOL 532 16.751 28.131 30.431 1.00 0.00 H +ATOM 1600 OW SOL 533 12.251 21.871 23.111 1.00 0.00 O +ATOM 1601 HW1 SOL 533 12.901 21.131 23.001 1.00 0.00 H +ATOM 1602 HW2 SOL 533 12.451 22.371 23.951 1.00 0.00 H +ATOM 1603 OW SOL 534 5.940 26.071 25.141 1.00 0.00 O +ATOM 1604 HW1 SOL 534 6.440 26.921 24.951 1.00 0.00 H +ATOM 1605 HW2 SOL 534 5.060 26.091 24.661 1.00 0.00 H +ATOM 1606 OW SOL 535 8.590 28.181 27.231 1.00 0.00 O +ATOM 1607 HW1 SOL 535 9.130 27.491 27.711 1.00 0.00 H +ATOM 1608 HW2 SOL 535 8.270 28.871 27.891 1.00 0.00 H +ATOM 1609 OW SOL 536 10.831 28.461 19.491 1.00 0.00 O +ATOM 1610 HW1 SOL 536 10.601 28.991 18.671 1.00 0.00 H +ATOM 1611 HW2 SOL 536 11.641 27.901 19.301 1.00 0.00 H +ATOM 1612 OW SOL 537 0.790 31.021 25.151 1.00 0.00 O +ATOM 1613 HW1 SOL 537 0.780 30.551 26.031 1.00 0.00 H +ATOM 1614 HW2 SOL 537 1.610 30.741 24.641 1.00 0.00 H +ATOM 1615 OW SOL 538 18.241 20.541 30.891 1.00 0.00 O +ATOM 1616 HW1 SOL 538 18.201 19.641 31.331 1.00 0.00 H +ATOM 1617 HW2 SOL 538 18.271 20.431 29.901 1.00 0.00 H +ATOM 1618 OW SOL 539 4.280 22.861 23.821 1.00 0.00 O +ATOM 1619 HW1 SOL 539 4.580 22.141 23.201 1.00 0.00 H +ATOM 1620 HW2 SOL 539 3.890 22.461 24.651 1.00 0.00 H +ATOM 1621 OW SOL 540 14.241 20.761 29.741 1.00 0.00 O +ATOM 1622 HW1 SOL 540 14.761 20.111 30.291 1.00 0.00 H +ATOM 1623 HW2 SOL 540 13.751 21.391 30.351 1.00 0.00 H +ATOM 1624 OW SOL 541 10.011 18.961 30.161 1.00 0.00 O +ATOM 1625 HW1 SOL 541 9.381 18.241 29.851 1.00 0.00 H +ATOM 1626 HW2 SOL 541 10.941 18.601 30.161 1.00 0.00 H +ATOM 1627 OW SOL 542 7.700 0.691 21.631 1.00 0.00 O +ATOM 1628 HW1 SOL 542 7.240 -0.179 21.801 1.00 0.00 H +ATOM 1629 HW2 SOL 542 8.610 0.661 22.041 1.00 0.00 H +ATOM 1630 OW SOL 543 13.521 19.141 20.301 1.00 0.00 O +ATOM 1631 HW1 SOL 543 13.871 18.731 19.461 1.00 0.00 H +ATOM 1632 HW2 SOL 543 12.621 18.761 20.501 1.00 0.00 H +ATOM 1633 OW SOL 544 13.001 23.151 25.531 1.00 0.00 O +ATOM 1634 HW1 SOL 544 12.411 23.951 25.571 1.00 0.00 H +ATOM 1635 HW2 SOL 544 13.151 22.801 26.461 1.00 0.00 H +ATOM 1636 OW SOL 545 15.931 20.831 27.441 1.00 0.00 O +ATOM 1637 HW1 SOL 545 15.091 20.821 27.981 1.00 0.00 H +ATOM 1638 HW2 SOL 545 15.951 21.661 26.881 1.00 0.00 H +ATOM 1639 OW SOL 546 0.390 29.391 21.621 1.00 0.00 O +ATOM 1640 HW1 SOL 546 1.380 29.281 21.531 1.00 0.00 H +ATOM 1641 HW2 SOL 546 -0.010 28.531 21.941 1.00 0.00 H +ATOM 1642 OW SOL 547 20.921 6.280 1.130 1.00 0.00 O +ATOM 1643 HW1 SOL 547 19.991 6.260 1.500 1.00 0.00 H +ATOM 1644 HW2 SOL 547 20.931 5.890 0.210 1.00 0.00 H +ATOM 1645 OW SOL 548 20.871 2.750 9.961 1.00 0.00 O +ATOM 1646 HW1 SOL 548 21.221 2.580 10.881 1.00 0.00 H +ATOM 1647 HW2 SOL 548 19.991 2.300 9.841 1.00 0.00 H +ATOM 1648 OW SOL 549 18.811 3.680 6.470 1.00 0.00 O +ATOM 1649 HW1 SOL 549 17.991 4.110 6.860 1.00 0.00 H +ATOM 1650 HW2 SOL 549 18.531 2.950 5.840 1.00 0.00 H +ATOM 1651 OW SOL 550 24.311 12.751 11.651 1.00 0.00 O +ATOM 1652 HW1 SOL 550 23.381 12.681 11.281 1.00 0.00 H +ATOM 1653 HW2 SOL 550 24.421 13.641 12.091 1.00 0.00 H +ATOM 1654 OW SOL 551 29.971 7.030 7.170 1.00 0.00 O +ATOM 1655 HW1 SOL 551 30.541 7.810 6.920 1.00 0.00 H +ATOM 1656 HW2 SOL 551 29.371 7.290 7.930 1.00 0.00 H +ATOM 1657 OW SOL 552 26.301 11.441 10.231 1.00 0.00 O +ATOM 1658 HW1 SOL 552 25.521 11.611 10.831 1.00 0.00 H +ATOM 1659 HW2 SOL 552 26.641 12.311 9.871 1.00 0.00 H +ATOM 1660 OW SOL 553 27.121 7.980 18.231 1.00 0.00 O +ATOM 1661 HW1 SOL 553 27.081 8.740 18.881 1.00 0.00 H +ATOM 1662 HW2 SOL 553 27.341 8.340 17.321 1.00 0.00 H +ATOM 1663 OW SOL 554 25.471 10.121 6.650 1.00 0.00 O +ATOM 1664 HW1 SOL 554 26.161 9.961 7.350 1.00 0.00 H +ATOM 1665 HW2 SOL 554 24.741 10.691 7.030 1.00 0.00 H +ATOM 1666 OW SOL 555 25.481 11.611 18.031 1.00 0.00 O +ATOM 1667 HW1 SOL 555 26.081 12.401 18.171 1.00 0.00 H +ATOM 1668 HW2 SOL 555 24.621 11.921 17.621 1.00 0.00 H +ATOM 1669 OW SOL 556 21.971 14.351 10.611 1.00 0.00 O +ATOM 1670 HW1 SOL 556 21.191 14.041 10.081 1.00 0.00 H +ATOM 1671 HW2 SOL 556 22.551 14.931 10.041 1.00 0.00 H +ATOM 1672 OW SOL 557 23.001 3.920 14.991 1.00 0.00 O +ATOM 1673 HW1 SOL 557 23.821 3.360 15.081 1.00 0.00 H +ATOM 1674 HW2 SOL 557 22.191 3.340 15.031 1.00 0.00 H +ATOM 1675 OW SOL 558 20.931 17.131 4.830 1.00 0.00 O +ATOM 1676 HW1 SOL 558 21.271 17.901 5.370 1.00 0.00 H +ATOM 1677 HW2 SOL 558 21.371 17.131 3.930 1.00 0.00 H +ATOM 1678 OW SOL 559 29.891 13.411 16.901 1.00 0.00 O +ATOM 1679 HW1 SOL 559 30.361 13.411 17.781 1.00 0.00 H +ATOM 1680 HW2 SOL 559 29.411 12.541 16.791 1.00 0.00 H +ATOM 1681 OW SOL 560 20.921 14.341 5.380 1.00 0.00 O +ATOM 1682 HW1 SOL 560 20.661 15.301 5.380 1.00 0.00 H +ATOM 1683 HW2 SOL 560 20.211 13.801 5.830 1.00 0.00 H +ATOM 1684 OW SOL 561 21.021 10.911 8.860 1.00 0.00 O +ATOM 1685 HW1 SOL 561 21.161 10.071 9.380 1.00 0.00 H +ATOM 1686 HW2 SOL 561 20.471 11.551 9.410 1.00 0.00 H +ATOM 1687 OW SOL 562 24.821 17.861 14.391 1.00 0.00 O +ATOM 1688 HW1 SOL 562 23.901 17.691 14.741 1.00 0.00 H +ATOM 1689 HW2 SOL 562 25.101 18.781 14.651 1.00 0.00 H +ATOM 1690 OW SOL 563 24.681 9.641 1.230 1.00 0.00 O +ATOM 1691 HW1 SOL 563 24.751 10.481 0.690 1.00 0.00 H +ATOM 1692 HW2 SOL 563 25.141 9.771 2.110 1.00 0.00 H +ATOM 1693 OW SOL 564 19.841 6.430 5.630 1.00 0.00 O +ATOM 1694 HW1 SOL 564 19.391 5.550 5.800 1.00 0.00 H +ATOM 1695 HW2 SOL 564 19.831 6.970 6.470 1.00 0.00 H +ATOM 1696 OW SOL 565 18.891 15.961 1.170 1.00 0.00 O +ATOM 1697 HW1 SOL 565 18.701 15.001 1.380 1.00 0.00 H +ATOM 1698 HW2 SOL 565 18.561 16.541 1.920 1.00 0.00 H +ATOM 1699 OW SOL 566 19.751 7.370 15.971 1.00 0.00 O +ATOM 1700 HW1 SOL 566 20.631 7.240 16.421 1.00 0.00 H +ATOM 1701 HW2 SOL 566 19.621 8.340 15.751 1.00 0.00 H +ATOM 1702 OW SOL 567 24.751 13.651 7.260 1.00 0.00 O +ATOM 1703 HW1 SOL 567 24.261 12.781 7.350 1.00 0.00 H +ATOM 1704 HW2 SOL 567 24.521 14.081 6.390 1.00 0.00 H +ATOM 1705 OW SOL 568 26.711 0.040 5.020 1.00 0.00 O +ATOM 1706 HW1 SOL 568 27.111 0.950 4.930 1.00 0.00 H +ATOM 1707 HW2 SOL 568 25.711 0.120 5.080 1.00 0.00 H +ATOM 1708 OW SOL 569 20.591 9.761 12.641 1.00 0.00 O +ATOM 1709 HW1 SOL 569 21.481 9.311 12.501 1.00 0.00 H +ATOM 1710 HW2 SOL 569 19.861 9.111 12.451 1.00 0.00 H +ATOM 1711 OW SOL 570 21.791 2.510 18.011 1.00 0.00 O +ATOM 1712 HW1 SOL 570 22.501 3.220 18.071 1.00 0.00 H +ATOM 1713 HW2 SOL 570 20.911 2.900 18.291 1.00 0.00 H +ATOM 1714 OW SOL 571 2.051 14.171 9.531 1.00 0.00 O +ATOM 1715 HW1 SOL 571 1.461 14.231 10.331 1.00 0.00 H +ATOM 1716 HW2 SOL 571 1.901 13.291 9.071 1.00 0.00 H +ATOM 1717 OW SOL 572 24.601 7.290 2.700 1.00 0.00 O +ATOM 1718 HW1 SOL 572 24.841 7.980 2.020 1.00 0.00 H +ATOM 1719 HW2 SOL 572 23.821 7.620 3.240 1.00 0.00 H +ATOM 1720 OW SOL 573 0.201 3.450 9.441 1.00 0.00 O +ATOM 1721 HW1 SOL 573 -0.659 2.950 9.311 1.00 0.00 H +ATOM 1722 HW2 SOL 573 0.821 2.910 10.001 1.00 0.00 H +ATOM 1723 OW SOL 574 26.691 6.050 14.651 1.00 0.00 O +ATOM 1724 HW1 SOL 574 26.221 6.020 15.541 1.00 0.00 H +ATOM 1725 HW2 SOL 574 26.181 5.500 13.991 1.00 0.00 H +ATOM 1726 OW SOL 575 28.351 8.900 15.721 1.00 0.00 O +ATOM 1727 HW1 SOL 575 28.811 8.060 15.431 1.00 0.00 H +ATOM 1728 HW2 SOL 575 27.791 9.240 14.971 1.00 0.00 H +ATOM 1729 OW SOL 576 28.531 4.100 12.421 1.00 0.00 O +ATOM 1730 HW1 SOL 576 27.761 4.440 12.961 1.00 0.00 H +ATOM 1731 HW2 SOL 576 28.191 3.590 11.631 1.00 0.00 H +ATOM 1732 OW SOL 577 29.031 7.010 4.290 1.00 0.00 O +ATOM 1733 HW1 SOL 577 29.291 6.970 5.250 1.00 0.00 H +ATOM 1734 HW2 SOL 577 28.181 6.500 4.150 1.00 0.00 H +ATOM 1735 OW SOL 578 19.381 8.110 7.890 1.00 0.00 O +ATOM 1736 HW1 SOL 578 20.371 7.990 7.980 1.00 0.00 H +ATOM 1737 HW2 SOL 578 19.141 9.060 8.100 1.00 0.00 H +ATOM 1738 OW SOL 579 19.921 18.211 15.711 1.00 0.00 O +ATOM 1739 HW1 SOL 579 19.821 18.061 16.701 1.00 0.00 H +ATOM 1740 HW2 SOL 579 19.061 18.571 15.351 1.00 0.00 H +ATOM 1741 OW SOL 580 27.271 3.480 1.950 1.00 0.00 O +ATOM 1742 HW1 SOL 580 27.861 4.110 1.460 1.00 0.00 H +ATOM 1743 HW2 SOL 580 27.461 2.540 1.660 1.00 0.00 H +ATOM 1744 OW SOL 581 24.121 1.960 8.850 1.00 0.00 O +ATOM 1745 HW1 SOL 581 24.071 1.910 9.850 1.00 0.00 H +ATOM 1746 HW2 SOL 581 24.141 2.920 8.560 1.00 0.00 H +ATOM 1747 OW SOL 582 28.701 14.561 4.770 1.00 0.00 O +ATOM 1748 HW1 SOL 582 28.241 15.281 4.250 1.00 0.00 H +ATOM 1749 HW2 SOL 582 28.661 14.761 5.750 1.00 0.00 H +ATOM 1750 OW SOL 583 22.131 18.011 8.530 1.00 0.00 O +ATOM 1751 HW1 SOL 583 22.631 17.151 8.590 1.00 0.00 H +ATOM 1752 HW2 SOL 583 22.781 18.781 8.500 1.00 0.00 H +ATOM 1753 OW SOL 584 30.891 15.501 15.061 1.00 0.00 O +ATOM 1754 HW1 SOL 584 30.951 14.731 15.701 1.00 0.00 H +ATOM 1755 HW2 SOL 584 30.371 15.241 14.261 1.00 0.00 H +ATOM 1756 OW SOL 585 21.831 9.431 2.420 1.00 0.00 O +ATOM 1757 HW1 SOL 585 22.651 9.821 2.000 1.00 0.00 H +ATOM 1758 HW2 SOL 585 21.561 8.611 1.930 1.00 0.00 H +ATOM 1759 OW SOL 586 23.231 12.661 17.271 1.00 0.00 O +ATOM 1760 HW1 SOL 586 22.731 12.671 16.411 1.00 0.00 H +ATOM 1761 HW2 SOL 586 22.601 12.481 18.031 1.00 0.00 H +ATOM 1762 OW SOL 587 29.731 17.761 2.370 1.00 0.00 O +ATOM 1763 HW1 SOL 587 29.131 17.141 2.870 1.00 0.00 H +ATOM 1764 HW2 SOL 587 30.041 17.321 1.520 1.00 0.00 H +ATOM 1765 OW SOL 588 20.641 2.850 14.981 1.00 0.00 O +ATOM 1766 HW1 SOL 588 19.841 3.450 14.851 1.00 0.00 H +ATOM 1767 HW2 SOL 588 20.541 2.360 15.841 1.00 0.00 H +ATOM 1768 OW SOL 589 23.261 17.431 3.230 1.00 0.00 O +ATOM 1769 HW1 SOL 589 23.591 17.821 4.090 1.00 0.00 H +ATOM 1770 HW2 SOL 589 24.021 17.361 2.580 1.00 0.00 H +ATOM 1771 OW SOL 590 21.111 17.851 12.411 1.00 0.00 O +ATOM 1772 HW1 SOL 590 21.681 17.201 12.911 1.00 0.00 H +ATOM 1773 HW2 SOL 590 20.951 17.521 11.481 1.00 0.00 H +ATOM 1774 OW SOL 591 28.021 16.981 9.040 1.00 0.00 O +ATOM 1775 HW1 SOL 591 28.821 16.411 9.250 1.00 0.00 H +ATOM 1776 HW2 SOL 591 27.531 16.581 8.270 1.00 0.00 H +ATOM 1777 OW SOL 592 22.441 7.000 4.800 1.00 0.00 O +ATOM 1778 HW1 SOL 592 22.891 6.100 4.770 1.00 0.00 H +ATOM 1779 HW2 SOL 592 21.501 6.890 5.130 1.00 0.00 H +ATOM 1780 OW SOL 593 24.761 1.220 1.170 1.00 0.00 O +ATOM 1781 HW1 SOL 593 25.741 1.000 1.240 1.00 0.00 H +ATOM 1782 HW2 SOL 593 24.451 1.050 0.240 1.00 0.00 H +ATOM 1783 OW SOL 594 26.431 2.640 17.491 1.00 0.00 O +ATOM 1784 HW1 SOL 594 27.101 2.030 17.921 1.00 0.00 H +ATOM 1785 HW2 SOL 594 25.701 2.830 18.141 1.00 0.00 H +ATOM 1786 OW SOL 595 27.501 15.141 11.951 1.00 0.00 O +ATOM 1787 HW1 SOL 595 27.271 14.891 11.011 1.00 0.00 H +ATOM 1788 HW2 SOL 595 28.111 14.451 12.341 1.00 0.00 H +ATOM 1789 OW SOL 596 26.651 14.021 9.240 1.00 0.00 O +ATOM 1790 HW1 SOL 596 27.551 14.161 8.820 1.00 0.00 H +ATOM 1791 HW2 SOL 596 25.941 14.041 8.530 1.00 0.00 H +ATOM 1792 OW SOL 597 27.841 5.030 8.990 1.00 0.00 O +ATOM 1793 HW1 SOL 597 27.591 4.940 8.030 1.00 0.00 H +ATOM 1794 HW2 SOL 597 28.321 4.210 9.300 1.00 0.00 H +ATOM 1795 OW SOL 598 24.011 0.640 5.120 1.00 0.00 O +ATOM 1796 HW1 SOL 598 23.201 0.650 5.700 1.00 0.00 H +ATOM 1797 HW2 SOL 598 24.041 1.470 4.570 1.00 0.00 H +ATOM 1798 OW SOL 599 1.731 11.881 0.410 1.00 0.00 O +ATOM 1799 HW1 SOL 599 2.051 11.121 0.980 1.00 0.00 H +ATOM 1800 HW2 SOL 599 0.811 12.151 0.710 1.00 0.00 H +ATOM 1801 OW SOL 600 21.591 0.350 1.710 1.00 0.00 O +ATOM 1802 HW1 SOL 600 22.081 1.190 1.500 1.00 0.00 H +ATOM 1803 HW2 SOL 600 22.211 -0.300 2.160 1.00 0.00 H +ATOM 1804 OW SOL 601 27.971 2.360 4.800 1.00 0.00 O +ATOM 1805 HW1 SOL 601 27.491 2.770 4.020 1.00 0.00 H +ATOM 1806 HW2 SOL 601 28.961 2.340 4.610 1.00 0.00 H +ATOM 1807 OW SOL 602 29.381 6.830 14.641 1.00 0.00 O +ATOM 1808 HW1 SOL 602 28.581 6.220 14.671 1.00 0.00 H +ATOM 1809 HW2 SOL 602 30.191 6.300 14.401 1.00 0.00 H +ATOM 1810 OW SOL 603 30.891 15.701 7.930 1.00 0.00 O +ATOM 1811 HW1 SOL 603 31.101 16.441 7.280 1.00 0.00 H +ATOM 1812 HW2 SOL 603 31.571 15.701 8.660 1.00 0.00 H +ATOM 1813 OW SOL 604 23.211 11.521 7.410 1.00 0.00 O +ATOM 1814 HW1 SOL 604 22.501 11.251 8.060 1.00 0.00 H +ATOM 1815 HW2 SOL 604 22.951 11.241 6.480 1.00 0.00 H +ATOM 1816 OW SOL 605 0.101 17.971 5.910 1.00 0.00 O +ATOM 1817 HW1 SOL 605 0.541 18.611 5.270 1.00 0.00 H +ATOM 1818 HW2 SOL 605 -0.399 18.491 6.610 1.00 0.00 H +ATOM 1819 OW SOL 606 28.941 5.490 0.160 1.00 0.00 O +ATOM 1820 HW1 SOL 606 28.531 6.310 -0.230 1.00 0.00 H +ATOM 1821 HW2 SOL 606 29.581 5.750 0.890 1.00 0.00 H +ATOM 1822 OW SOL 607 19.401 5.560 13.861 1.00 0.00 O +ATOM 1823 HW1 SOL 607 20.321 5.550 13.451 1.00 0.00 H +ATOM 1824 HW2 SOL 607 19.341 6.300 14.531 1.00 0.00 H +ATOM 1825 OW SOL 608 24.231 2.220 11.471 1.00 0.00 O +ATOM 1826 HW1 SOL 608 24.611 1.380 11.841 1.00 0.00 H +ATOM 1827 HW2 SOL 608 23.351 2.410 11.911 1.00 0.00 H +ATOM 1828 OW SOL 609 27.281 4.540 6.420 1.00 0.00 O +ATOM 1829 HW1 SOL 609 26.961 5.260 5.800 1.00 0.00 H +ATOM 1830 HW2 SOL 609 27.521 3.730 5.890 1.00 0.00 H +ATOM 1831 OW SOL 610 28.791 0.390 7.530 1.00 0.00 O +ATOM 1832 HW1 SOL 610 28.071 0.440 6.840 1.00 0.00 H +ATOM 1833 HW2 SOL 610 28.551 -0.300 8.220 1.00 0.00 H +ATOM 1834 OW SOL 611 23.501 13.851 1.740 1.00 0.00 O +ATOM 1835 HW1 SOL 611 22.631 13.701 2.210 1.00 0.00 H +ATOM 1836 HW2 SOL 611 23.331 14.111 0.790 1.00 0.00 H +ATOM 1837 OW SOL 612 23.891 2.560 3.280 1.00 0.00 O +ATOM 1838 HW1 SOL 612 24.161 1.970 2.530 1.00 0.00 H +ATOM 1839 HW2 SOL 612 23.891 3.510 2.970 1.00 0.00 H +ATOM 1840 OW SOL 613 29.261 13.471 13.401 1.00 0.00 O +ATOM 1841 HW1 SOL 613 28.461 13.241 13.951 1.00 0.00 H +ATOM 1842 HW2 SOL 613 30.091 13.211 13.891 1.00 0.00 H +ATOM 1843 OW SOL 614 29.731 11.951 11.001 1.00 0.00 O +ATOM 1844 HW1 SOL 614 29.331 12.391 11.811 1.00 0.00 H +ATOM 1845 HW2 SOL 614 29.321 12.321 10.171 1.00 0.00 H +ATOM 1846 OW SOL 615 27.771 0.890 14.021 1.00 0.00 O +ATOM 1847 HW1 SOL 615 28.021 0.690 13.071 1.00 0.00 H +ATOM 1848 HW2 SOL 615 28.491 1.450 14.441 1.00 0.00 H +ATOM 1849 OW SOL 616 28.421 11.161 17.191 1.00 0.00 O +ATOM 1850 HW1 SOL 616 27.431 11.221 17.291 1.00 0.00 H +ATOM 1851 HW2 SOL 616 28.651 10.361 16.631 1.00 0.00 H +ATOM 1852 OW SOL 617 25.671 10.501 3.680 1.00 0.00 O +ATOM 1853 HW1 SOL 617 25.531 10.571 4.670 1.00 0.00 H +ATOM 1854 HW2 SOL 617 26.511 9.991 3.500 1.00 0.00 H +ATOM 1855 OW SOL 618 22.721 8.130 12.511 1.00 0.00 O +ATOM 1856 HW1 SOL 618 23.581 8.250 13.011 1.00 0.00 H +ATOM 1857 HW2 SOL 618 22.301 7.260 12.781 1.00 0.00 H +ATOM 1858 OW SOL 619 0.131 3.860 12.621 1.00 0.00 O +ATOM 1859 HW1 SOL 619 0.341 4.600 13.261 1.00 0.00 H +ATOM 1860 HW2 SOL 619 -0.759 4.030 12.191 1.00 0.00 H +ATOM 1861 OW SOL 620 19.261 15.641 13.311 1.00 0.00 O +ATOM 1862 HW1 SOL 620 18.801 16.461 12.971 1.00 0.00 H +ATOM 1863 HW2 SOL 620 20.241 15.831 13.401 1.00 0.00 H +ATOM 1864 OW SOL 621 22.291 11.001 5.010 1.00 0.00 O +ATOM 1865 HW1 SOL 621 22.221 11.831 4.450 1.00 0.00 H +ATOM 1866 HW2 SOL 621 22.331 10.201 4.410 1.00 0.00 H +ATOM 1867 OW SOL 622 24.281 5.370 8.650 1.00 0.00 O +ATOM 1868 HW1 SOL 622 24.401 6.030 7.910 1.00 0.00 H +ATOM 1869 HW2 SOL 622 24.741 5.710 9.480 1.00 0.00 H +ATOM 1870 OW SOL 623 31.141 13.481 3.880 1.00 0.00 O +ATOM 1871 HW1 SOL 623 31.641 14.251 4.280 1.00 0.00 H +ATOM 1872 HW2 SOL 623 30.191 13.501 4.200 1.00 0.00 H +ATOM 1873 OW SOL 624 22.161 15.101 13.291 1.00 0.00 O +ATOM 1874 HW1 SOL 624 21.951 14.661 12.421 1.00 0.00 H +ATOM 1875 HW2 SOL 624 23.131 15.361 13.321 1.00 0.00 H +ATOM 1876 OW SOL 625 22.641 7.510 15.981 1.00 0.00 O +ATOM 1877 HW1 SOL 625 23.321 8.060 15.511 1.00 0.00 H +ATOM 1878 HW2 SOL 625 23.041 6.630 16.251 1.00 0.00 H +ATOM 1879 OW SOL 626 28.751 1.050 17.701 1.00 0.00 O +ATOM 1880 HW1 SOL 626 28.811 1.900 17.181 1.00 0.00 H +ATOM 1881 HW2 SOL 626 29.071 0.290 17.131 1.00 0.00 H +ATOM 1882 OW SOL 627 23.661 0.500 17.401 1.00 0.00 O +ATOM 1883 HW1 SOL 627 23.241 -0.070 16.701 1.00 0.00 H +ATOM 1884 HW2 SOL 627 23.001 1.190 17.721 1.00 0.00 H +ATOM 1885 OW SOL 628 24.351 8.700 10.291 1.00 0.00 O +ATOM 1886 HW1 SOL 628 24.791 9.590 10.201 1.00 0.00 H +ATOM 1887 HW2 SOL 628 23.721 8.700 11.061 1.00 0.00 H +ATOM 1888 OW SOL 629 0.991 8.620 10.451 1.00 0.00 O +ATOM 1889 HW1 SOL 629 0.241 8.620 9.791 1.00 0.00 H +ATOM 1890 HW2 SOL 629 1.361 7.700 10.541 1.00 0.00 H +ATOM 1891 OW SOL 630 30.711 5.250 2.750 1.00 0.00 O +ATOM 1892 HW1 SOL 630 30.841 4.410 3.290 1.00 0.00 H +ATOM 1893 HW2 SOL 630 30.421 5.990 3.350 1.00 0.00 H +ATOM 1894 OW SOL 631 21.691 2.130 12.311 1.00 0.00 O +ATOM 1895 HW1 SOL 631 21.461 2.500 13.211 1.00 0.00 H +ATOM 1896 HW2 SOL 631 21.391 1.180 12.251 1.00 0.00 H +ATOM 1897 OW SOL 632 18.991 13.101 12.821 1.00 0.00 O +ATOM 1898 HW1 SOL 632 19.521 12.611 13.501 1.00 0.00 H +ATOM 1899 HW2 SOL 632 19.211 14.081 12.871 1.00 0.00 H +ATOM 1900 OW SOL 633 25.941 6.340 10.641 1.00 0.00 O +ATOM 1901 HW1 SOL 633 26.531 6.080 9.881 1.00 0.00 H +ATOM 1902 HW2 SOL 633 25.661 7.300 10.531 1.00 0.00 H +ATOM 1903 OW SOL 634 21.691 0.630 6.180 1.00 0.00 O +ATOM 1904 HW1 SOL 634 21.581 1.570 6.510 1.00 0.00 H +ATOM 1905 HW2 SOL 634 21.641 0.000 6.950 1.00 0.00 H +ATOM 1906 OW SOL 635 28.851 7.660 9.661 1.00 0.00 O +ATOM 1907 HW1 SOL 635 29.001 7.870 10.621 1.00 0.00 H +ATOM 1908 HW2 SOL 635 28.551 6.710 9.571 1.00 0.00 H +ATOM 1909 OW SOL 636 28.421 15.731 17.001 1.00 0.00 O +ATOM 1910 HW1 SOL 636 28.221 16.171 16.121 1.00 0.00 H +ATOM 1911 HW2 SOL 636 28.811 14.821 16.841 1.00 0.00 H +ATOM 1912 OW SOL 637 22.121 8.980 18.041 1.00 0.00 O +ATOM 1913 HW1 SOL 637 22.881 9.420 18.521 1.00 0.00 H +ATOM 1914 HW2 SOL 637 22.471 8.510 17.221 1.00 0.00 H +ATOM 1915 OW SOL 638 29.301 13.331 8.490 1.00 0.00 O +ATOM 1916 HW1 SOL 638 29.371 12.491 7.940 1.00 0.00 H +ATOM 1917 HW2 SOL 638 29.921 14.021 8.130 1.00 0.00 H +ATOM 1918 OW SOL 639 21.811 8.100 9.491 1.00 0.00 O +ATOM 1919 HW1 SOL 639 22.741 8.460 9.541 1.00 0.00 H +ATOM 1920 HW2 SOL 639 21.751 7.250 10.011 1.00 0.00 H +ATOM 1921 OW SOL 640 22.011 5.090 10.061 1.00 0.00 O +ATOM 1922 HW1 SOL 640 21.491 4.260 9.891 1.00 0.00 H +ATOM 1923 HW2 SOL 640 22.781 5.140 9.421 1.00 0.00 H +ATOM 1924 OW SOL 641 30.001 3.800 16.781 1.00 0.00 O +ATOM 1925 HW1 SOL 641 29.551 4.430 17.421 1.00 0.00 H +ATOM 1926 HW2 SOL 641 30.931 4.110 16.611 1.00 0.00 H +ATOM 1927 OW SOL 642 30.221 2.070 14.771 1.00 0.00 O +ATOM 1928 HW1 SOL 642 30.221 2.710 15.541 1.00 0.00 H +ATOM 1929 HW2 SOL 642 30.501 2.550 13.941 1.00 0.00 H +ATOM 1930 OW SOL 643 18.701 13.261 2.000 1.00 0.00 O +ATOM 1931 HW1 SOL 643 17.771 13.471 1.690 1.00 0.00 H +ATOM 1932 HW2 SOL 643 18.801 12.271 2.130 1.00 0.00 H +ATOM 1933 OW SOL 644 19.501 18.011 9.270 1.00 0.00 O +ATOM 1934 HW1 SOL 644 19.081 17.151 9.000 1.00 0.00 H +ATOM 1935 HW2 SOL 644 20.441 18.041 8.930 1.00 0.00 H +ATOM 1936 OW SOL 645 23.661 15.681 9.100 1.00 0.00 O +ATOM 1937 HW1 SOL 645 24.321 16.421 9.190 1.00 0.00 H +ATOM 1938 HW2 SOL 645 24.101 14.891 8.680 1.00 0.00 H +ATOM 1939 OW SOL 646 28.641 7.960 12.381 1.00 0.00 O +ATOM 1940 HW1 SOL 646 29.051 7.640 13.241 1.00 0.00 H +ATOM 1941 HW2 SOL 646 27.681 7.690 12.351 1.00 0.00 H +ATOM 1942 OW SOL 647 19.021 5.440 11.141 1.00 0.00 O +ATOM 1943 HW1 SOL 647 19.871 5.110 10.731 1.00 0.00 H +ATOM 1944 HW2 SOL 647 19.151 5.590 12.121 1.00 0.00 H +ATOM 1945 OW SOL 648 20.511 5.200 17.221 1.00 0.00 O +ATOM 1946 HW1 SOL 648 21.101 4.800 16.521 1.00 0.00 H +ATOM 1947 HW2 SOL 648 19.931 5.910 16.811 1.00 0.00 H +ATOM 1948 OW SOL 649 26.771 5.720 3.250 1.00 0.00 O +ATOM 1949 HW1 SOL 649 26.841 4.830 2.790 1.00 0.00 H +ATOM 1950 HW2 SOL 649 25.831 6.060 3.170 1.00 0.00 H +ATOM 1951 OW SOL 650 21.141 15.641 17.441 1.00 0.00 O +ATOM 1952 HW1 SOL 650 20.841 16.211 18.201 1.00 0.00 H +ATOM 1953 HW2 SOL 650 21.071 14.671 17.701 1.00 0.00 H +ATOM 1954 OW SOL 651 25.331 4.640 12.691 1.00 0.00 O +ATOM 1955 HW1 SOL 651 24.991 3.750 12.391 1.00 0.00 H +ATOM 1956 HW2 SOL 651 25.591 5.180 11.891 1.00 0.00 H +ATOM 1957 OW SOL 652 27.921 16.781 14.651 1.00 0.00 O +ATOM 1958 HW1 SOL 652 27.681 16.601 13.701 1.00 0.00 H +ATOM 1959 HW2 SOL 652 28.221 17.721 14.751 1.00 0.00 H +ATOM 1960 OW SOL 653 23.351 5.000 1.910 1.00 0.00 O +ATOM 1961 HW1 SOL 653 23.961 5.800 1.950 1.00 0.00 H +ATOM 1962 HW2 SOL 653 22.401 5.310 1.980 1.00 0.00 H +ATOM 1963 OW SOL 654 20.211 11.371 14.661 1.00 0.00 O +ATOM 1964 HW1 SOL 654 20.431 10.761 15.421 1.00 0.00 H +ATOM 1965 HW2 SOL 654 20.311 10.881 13.801 1.00 0.00 H +ATOM 1966 OW SOL 655 0.861 10.591 12.341 1.00 0.00 O +ATOM 1967 HW1 SOL 655 1.101 9.961 11.601 1.00 0.00 H +ATOM 1968 HW2 SOL 655 -0.039 10.991 12.161 1.00 0.00 H +ATOM 1969 OW SOL 656 31.141 17.311 11.281 1.00 0.00 O +ATOM 1970 HW1 SOL 656 31.981 17.361 10.741 1.00 0.00 H +ATOM 1971 HW2 SOL 656 30.911 16.351 11.461 1.00 0.00 H +ATOM 1972 OW SOL 657 19.451 12.581 10.221 1.00 0.00 O +ATOM 1973 HW1 SOL 657 19.401 12.571 11.221 1.00 0.00 H +ATOM 1974 HW2 SOL 657 18.621 12.171 9.841 1.00 0.00 H +ATOM 1975 OW SOL 658 25.501 16.621 17.161 1.00 0.00 O +ATOM 1976 HW1 SOL 658 24.941 17.431 17.251 1.00 0.00 H +ATOM 1977 HW2 SOL 658 26.021 16.661 16.301 1.00 0.00 H +ATOM 1978 OW SOL 659 27.651 0.860 1.330 1.00 0.00 O +ATOM 1979 HW1 SOL 659 28.161 0.870 0.470 1.00 0.00 H +ATOM 1980 HW2 SOL 659 28.211 0.440 2.040 1.00 0.00 H +ATOM 1981 OW SOL 660 1.271 15.731 4.770 1.00 0.00 O +ATOM 1982 HW1 SOL 660 1.941 15.851 4.030 1.00 0.00 H +ATOM 1983 HW2 SOL 660 0.871 16.621 5.000 1.00 0.00 H +ATOM 1984 OW SOL 661 19.921 17.941 18.511 1.00 0.00 O +ATOM 1985 HW1 SOL 661 19.511 17.201 19.041 1.00 0.00 H +ATOM 1986 HW2 SOL 661 20.561 18.451 19.091 1.00 0.00 H +ATOM 1987 OW SOL 662 0.191 9.270 6.720 1.00 0.00 O +ATOM 1988 HW1 SOL 662 0.791 8.460 6.740 1.00 0.00 H +ATOM 1989 HW2 SOL 662 0.591 9.960 6.120 1.00 0.00 H +ATOM 1990 OW SOL 663 26.921 12.731 14.221 1.00 0.00 O +ATOM 1991 HW1 SOL 663 26.871 13.061 15.171 1.00 0.00 H +ATOM 1992 HW2 SOL 663 26.061 12.921 13.761 1.00 0.00 H +ATOM 1993 OW SOL 664 25.341 16.161 1.540 1.00 0.00 O +ATOM 1994 HW1 SOL 664 25.431 16.261 0.550 1.00 0.00 H +ATOM 1995 HW2 SOL 664 24.941 15.271 1.750 1.00 0.00 H +ATOM 1996 OW SOL 665 21.251 3.260 7.200 1.00 0.00 O +ATOM 1997 HW1 SOL 665 20.461 3.770 6.860 1.00 0.00 H +ATOM 1998 HW2 SOL 665 21.161 3.110 8.180 1.00 0.00 H +ATOM 1999 OW SOL 666 30.561 16.121 0.310 1.00 0.00 O +ATOM 2000 HW1 SOL 666 30.621 15.191 0.680 1.00 0.00 H +ATOM 2001 HW2 SOL 666 29.971 16.121 -0.490 1.00 0.00 H +ATOM 2002 OW SOL 667 26.841 10.021 13.721 1.00 0.00 O +ATOM 2003 HW1 SOL 667 27.241 10.011 12.801 1.00 0.00 H +ATOM 2004 HW2 SOL 667 26.941 10.941 14.121 1.00 0.00 H +ATOM 2005 OW SOL 668 27.781 9.100 2.910 1.00 0.00 O +ATOM 2006 HW1 SOL 668 28.411 9.480 2.230 1.00 0.00 H +ATOM 2007 HW2 SOL 668 28.181 8.270 3.300 1.00 0.00 H +ATOM 2008 OW SOL 669 22.341 12.881 14.901 1.00 0.00 O +ATOM 2009 HW1 SOL 669 22.211 13.811 14.561 1.00 0.00 H +ATOM 2010 HW2 SOL 669 21.501 12.361 14.771 1.00 0.00 H +ATOM 2011 OW SOL 670 29.011 10.981 6.960 1.00 0.00 O +ATOM 2012 HW1 SOL 670 28.311 10.511 7.500 1.00 0.00 H +ATOM 2013 HW2 SOL 670 29.601 10.301 6.530 1.00 0.00 H +ATOM 2014 OW SOL 671 28.761 2.360 9.711 1.00 0.00 O +ATOM 2015 HW1 SOL 671 28.681 2.000 8.781 1.00 0.00 H +ATOM 2016 HW2 SOL 671 28.741 1.600 10.361 1.00 0.00 H +ATOM 2017 OW SOL 672 24.521 14.871 4.910 1.00 0.00 O +ATOM 2018 HW1 SOL 672 24.941 14.291 4.210 1.00 0.00 H +ATOM 2019 HW2 SOL 672 24.081 15.661 4.470 1.00 0.00 H +ATOM 2020 OW SOL 673 21.171 13.481 2.900 1.00 0.00 O +ATOM 2021 HW1 SOL 673 20.211 13.491 2.630 1.00 0.00 H +ATOM 2022 HW2 SOL 673 21.291 14.011 3.740 1.00 0.00 H +ATOM 2023 OW SOL 674 19.671 10.131 17.261 1.00 0.00 O +ATOM 2024 HW1 SOL 674 18.901 9.801 17.801 1.00 0.00 H +ATOM 2025 HW2 SOL 674 20.521 9.831 17.681 1.00 0.00 H +ATOM 2026 OW SOL 675 25.341 2.030 14.891 1.00 0.00 O +ATOM 2027 HW1 SOL 675 26.241 1.870 14.491 1.00 0.00 H +ATOM 2028 HW2 SOL 675 25.421 2.080 15.881 1.00 0.00 H +ATOM 2029 OW SOL 676 19.341 1.660 3.180 1.00 0.00 O +ATOM 2030 HW1 SOL 676 19.171 2.490 2.640 1.00 0.00 H +ATOM 2031 HW2 SOL 676 20.241 1.290 2.960 1.00 0.00 H +ATOM 2032 OW SOL 677 30.451 13.351 1.190 1.00 0.00 O +ATOM 2033 HW1 SOL 677 29.461 13.241 1.210 1.00 0.00 H +ATOM 2034 HW2 SOL 677 30.791 13.501 2.120 1.00 0.00 H +ATOM 2035 OW SOL 678 24.751 8.420 14.311 1.00 0.00 O +ATOM 2036 HW1 SOL 678 25.311 9.230 14.141 1.00 0.00 H +ATOM 2037 HW2 SOL 678 25.341 7.620 14.341 1.00 0.00 H +ATOM 2038 OW SOL 679 25.781 5.650 17.081 1.00 0.00 O +ATOM 2039 HW1 SOL 679 25.971 6.300 17.821 1.00 0.00 H +ATOM 2040 HW2 SOL 679 26.381 4.850 17.171 1.00 0.00 H +ATOM 2041 OW SOL 680 22.521 17.411 15.601 1.00 0.00 O +ATOM 2042 HW1 SOL 680 21.611 17.821 15.581 1.00 0.00 H +ATOM 2043 HW2 SOL 680 22.451 16.471 15.921 1.00 0.00 H +ATOM 2044 OW SOL 681 30.871 3.250 4.490 1.00 0.00 O +ATOM 2045 HW1 SOL 681 31.521 2.510 4.380 1.00 0.00 H +ATOM 2046 HW2 SOL 681 31.071 3.750 5.330 1.00 0.00 H +ATOM 2047 OW SOL 682 24.561 7.450 6.520 1.00 0.00 O +ATOM 2048 HW1 SOL 682 25.061 8.300 6.330 1.00 0.00 H +ATOM 2049 HW2 SOL 682 23.681 7.470 6.040 1.00 0.00 H +ATOM 2050 OW SOL 683 27.211 13.741 0.160 1.00 0.00 O +ATOM 2051 HW1 SOL 683 26.751 13.891 1.040 1.00 0.00 H +ATOM 2052 HW2 SOL 683 27.651 14.591 -0.140 1.00 0.00 H +ATOM 2053 OW SOL 684 25.231 17.901 9.531 1.00 0.00 O +ATOM 2054 HW1 SOL 684 24.771 18.781 9.401 1.00 0.00 H +ATOM 2055 HW2 SOL 684 26.221 18.021 9.461 1.00 0.00 H +ATOM 2056 OW SOL 685 1.471 18.511 17.201 1.00 0.00 O +ATOM 2057 HW1 SOL 685 0.511 18.401 16.931 1.00 0.00 H +ATOM 2058 HW2 SOL 685 2.031 17.841 16.721 1.00 0.00 H +ATOM 2059 OW SOL 686 27.211 9.561 8.610 1.00 0.00 O +ATOM 2060 HW1 SOL 686 27.751 8.871 9.090 1.00 0.00 H +ATOM 2061 HW2 SOL 686 26.891 10.251 9.270 1.00 0.00 H +ATOM 2062 OW SOL 687 29.451 9.841 0.870 1.00 0.00 O +ATOM 2063 HW1 SOL 687 29.221 10.371 0.050 1.00 0.00 H +ATOM 2064 HW2 SOL 687 30.261 9.281 0.680 1.00 0.00 H +ATOM 2065 OW SOL 688 20.831 13.141 18.441 1.00 0.00 O +ATOM 2066 HW1 SOL 688 20.181 12.411 18.231 1.00 0.00 H +ATOM 2067 HW2 SOL 688 20.871 13.281 19.421 1.00 0.00 H +ATOM 2068 OW SOL 689 19.411 12.401 6.530 1.00 0.00 O +ATOM 2069 HW1 SOL 689 19.401 11.931 7.410 1.00 0.00 H +ATOM 2070 HW2 SOL 689 20.231 12.121 6.020 1.00 0.00 H +ATOM 2071 OW SOL 690 25.341 13.911 16.241 1.00 0.00 O +ATOM 2072 HW1 SOL 690 24.561 13.411 16.621 1.00 0.00 H +ATOM 2073 HW2 SOL 690 25.311 14.861 16.551 1.00 0.00 H +ATOM 2074 OW SOL 691 22.901 4.240 5.200 1.00 0.00 O +ATOM 2075 HW1 SOL 691 23.201 3.520 4.580 1.00 0.00 H +ATOM 2076 HW2 SOL 691 22.511 3.840 6.030 1.00 0.00 H +ATOM 2077 OW SOL 692 21.791 5.470 12.801 1.00 0.00 O +ATOM 2078 HW1 SOL 692 22.171 4.880 13.521 1.00 0.00 H +ATOM 2079 HW2 SOL 692 22.191 5.210 11.921 1.00 0.00 H +ATOM 2080 OW SOL 693 26.741 15.861 6.870 1.00 0.00 O +ATOM 2081 HW1 SOL 693 27.061 15.961 5.930 1.00 0.00 H +ATOM 2082 HW2 SOL 693 25.951 15.241 6.890 1.00 0.00 H +ATOM 2083 OW SOL 694 1.631 2.140 11.121 1.00 0.00 O +ATOM 2084 HW1 SOL 694 2.151 1.490 11.671 1.00 0.00 H +ATOM 2085 HW2 SOL 694 1.141 2.770 11.731 1.00 0.00 H +ATOM 2086 OW SOL 695 28.631 0.340 11.541 1.00 0.00 O +ATOM 2087 HW1 SOL 695 28.001 -0.380 11.231 1.00 0.00 H +ATOM 2088 HW2 SOL 695 29.561 -0.020 11.541 1.00 0.00 H +ATOM 2089 OW SOL 696 26.321 13.301 3.010 1.00 0.00 O +ATOM 2090 HW1 SOL 696 25.861 12.431 3.180 1.00 0.00 H +ATOM 2091 HW2 SOL 696 27.231 13.271 3.420 1.00 0.00 H +ATOM 2092 OW SOL 697 24.801 15.671 12.841 1.00 0.00 O +ATOM 2093 HW1 SOL 697 24.751 16.491 13.411 1.00 0.00 H +ATOM 2094 HW2 SOL 697 25.691 15.641 12.391 1.00 0.00 H +ATOM 2095 OW SOL 698 0.391 4.530 6.910 1.00 0.00 O +ATOM 2096 HW1 SOL 698 -0.199 5.330 6.950 1.00 0.00 H +ATOM 2097 HW2 SOL 698 0.541 4.180 7.840 1.00 0.00 H +ATOM 2098 OW SOL 699 19.011 10.771 3.000 1.00 0.00 O +ATOM 2099 HW1 SOL 699 20.001 10.661 2.910 1.00 0.00 H +ATOM 2100 HW2 SOL 699 18.611 9.911 3.320 1.00 0.00 H +ATOM 2101 OW SOL 700 27.371 16.461 3.370 1.00 0.00 O +ATOM 2102 HW1 SOL 700 26.601 16.111 2.830 1.00 0.00 H +ATOM 2103 HW2 SOL 700 27.051 17.171 3.990 1.00 0.00 H +ATOM 2104 OW SOL 701 20.921 6.280 19.751 1.00 0.00 O +ATOM 2105 HW1 SOL 701 19.991 6.260 20.121 1.00 0.00 H +ATOM 2106 HW2 SOL 701 20.931 5.890 18.831 1.00 0.00 H +ATOM 2107 OW SOL 702 20.871 2.750 28.581 1.00 0.00 O +ATOM 2108 HW1 SOL 702 21.221 2.580 29.501 1.00 0.00 H +ATOM 2109 HW2 SOL 702 19.991 2.300 28.461 1.00 0.00 H +ATOM 2110 OW SOL 703 18.811 3.680 25.091 1.00 0.00 O +ATOM 2111 HW1 SOL 703 17.991 4.110 25.481 1.00 0.00 H +ATOM 2112 HW2 SOL 703 18.531 2.950 24.461 1.00 0.00 H +ATOM 2113 OW SOL 704 24.311 12.751 30.271 1.00 0.00 O +ATOM 2114 HW1 SOL 704 23.381 12.681 29.901 1.00 0.00 H +ATOM 2115 HW2 SOL 704 24.421 13.641 30.711 1.00 0.00 H +ATOM 2116 OW SOL 705 29.971 7.030 25.791 1.00 0.00 O +ATOM 2117 HW1 SOL 705 30.541 7.810 25.541 1.00 0.00 H +ATOM 2118 HW2 SOL 705 29.371 7.290 26.551 1.00 0.00 H +ATOM 2119 OW SOL 706 26.301 11.441 28.851 1.00 0.00 O +ATOM 2120 HW1 SOL 706 25.521 11.611 29.451 1.00 0.00 H +ATOM 2121 HW2 SOL 706 26.641 12.311 28.491 1.00 0.00 H +ATOM 2122 OW SOL 707 25.471 10.121 25.271 1.00 0.00 O +ATOM 2123 HW1 SOL 707 26.161 9.961 25.971 1.00 0.00 H +ATOM 2124 HW2 SOL 707 24.741 10.691 25.651 1.00 0.00 H +ATOM 2125 OW SOL 708 21.971 14.351 29.231 1.00 0.00 O +ATOM 2126 HW1 SOL 708 21.191 14.041 28.701 1.00 0.00 H +ATOM 2127 HW2 SOL 708 22.551 14.931 28.661 1.00 0.00 H +ATOM 2128 OW SOL 709 1.991 15.051 0.781 1.00 0.00 O +ATOM 2129 HW1 SOL 709 2.231 15.991 1.041 1.00 0.00 H +ATOM 2130 HW2 SOL 709 1.831 14.511 1.601 1.00 0.00 H +ATOM 2131 OW SOL 710 20.931 17.131 23.451 1.00 0.00 O +ATOM 2132 HW1 SOL 710 21.271 17.901 23.991 1.00 0.00 H +ATOM 2133 HW2 SOL 710 21.371 17.131 22.551 1.00 0.00 H +ATOM 2134 OW SOL 711 20.921 14.341 24.001 1.00 0.00 O +ATOM 2135 HW1 SOL 711 20.661 15.301 24.001 1.00 0.00 H +ATOM 2136 HW2 SOL 711 20.211 13.801 24.451 1.00 0.00 H +ATOM 2137 OW SOL 712 21.021 10.911 27.481 1.00 0.00 O +ATOM 2138 HW1 SOL 712 21.161 10.071 28.001 1.00 0.00 H +ATOM 2139 HW2 SOL 712 20.471 11.551 28.031 1.00 0.00 H +ATOM 2140 OW SOL 713 24.681 9.641 19.851 1.00 0.00 O +ATOM 2141 HW1 SOL 713 24.751 10.481 19.311 1.00 0.00 H +ATOM 2142 HW2 SOL 713 25.141 9.771 20.731 1.00 0.00 H +ATOM 2143 OW SOL 714 19.841 6.430 24.251 1.00 0.00 O +ATOM 2144 HW1 SOL 714 19.391 5.550 24.421 1.00 0.00 H +ATOM 2145 HW2 SOL 714 19.831 6.970 25.091 1.00 0.00 H +ATOM 2146 OW SOL 715 18.891 15.961 19.791 1.00 0.00 O +ATOM 2147 HW1 SOL 715 18.701 15.001 20.001 1.00 0.00 H +ATOM 2148 HW2 SOL 715 18.561 16.541 20.541 1.00 0.00 H +ATOM 2149 OW SOL 716 24.751 13.651 25.881 1.00 0.00 O +ATOM 2150 HW1 SOL 716 24.261 12.781 25.971 1.00 0.00 H +ATOM 2151 HW2 SOL 716 24.521 14.081 25.011 1.00 0.00 H +ATOM 2152 OW SOL 717 26.711 0.040 23.641 1.00 0.00 O +ATOM 2153 HW1 SOL 717 27.111 0.950 23.551 1.00 0.00 H +ATOM 2154 HW2 SOL 717 25.711 0.120 23.701 1.00 0.00 H +ATOM 2155 OW SOL 718 20.591 9.761 0.031 1.00 0.00 O +ATOM 2156 HW1 SOL 718 21.481 9.311 -0.109 1.00 0.00 H +ATOM 2157 HW2 SOL 718 19.861 9.111 -0.159 1.00 0.00 H +ATOM 2158 OW SOL 719 2.051 14.171 28.151 1.00 0.00 O +ATOM 2159 HW1 SOL 719 1.461 14.231 28.951 1.00 0.00 H +ATOM 2160 HW2 SOL 719 1.901 13.291 27.691 1.00 0.00 H +ATOM 2161 OW SOL 720 24.601 7.290 21.321 1.00 0.00 O +ATOM 2162 HW1 SOL 720 24.841 7.980 20.641 1.00 0.00 H +ATOM 2163 HW2 SOL 720 23.821 7.620 21.861 1.00 0.00 H +ATOM 2164 OW SOL 721 0.201 3.450 28.061 1.00 0.00 O +ATOM 2165 HW1 SOL 721 -0.659 2.950 27.931 1.00 0.00 H +ATOM 2166 HW2 SOL 721 0.821 2.910 28.621 1.00 0.00 H +ATOM 2167 OW SOL 722 29.031 7.010 22.911 1.00 0.00 O +ATOM 2168 HW1 SOL 722 29.291 6.970 23.871 1.00 0.00 H +ATOM 2169 HW2 SOL 722 28.181 6.500 22.771 1.00 0.00 H +ATOM 2170 OW SOL 723 19.381 8.110 26.511 1.00 0.00 O +ATOM 2171 HW1 SOL 723 20.371 7.990 26.601 1.00 0.00 H +ATOM 2172 HW2 SOL 723 19.141 9.060 26.721 1.00 0.00 H +ATOM 2173 OW SOL 724 27.271 3.480 20.571 1.00 0.00 O +ATOM 2174 HW1 SOL 724 27.861 4.110 20.081 1.00 0.00 H +ATOM 2175 HW2 SOL 724 27.461 2.540 20.281 1.00 0.00 H +ATOM 2176 OW SOL 725 24.121 1.960 27.471 1.00 0.00 O +ATOM 2177 HW1 SOL 725 24.071 1.910 28.471 1.00 0.00 H +ATOM 2178 HW2 SOL 725 24.141 2.920 27.181 1.00 0.00 H +ATOM 2179 OW SOL 726 28.701 14.561 23.391 1.00 0.00 O +ATOM 2180 HW1 SOL 726 28.241 15.281 22.871 1.00 0.00 H +ATOM 2181 HW2 SOL 726 28.661 14.761 24.371 1.00 0.00 H +ATOM 2182 OW SOL 727 22.131 18.011 27.151 1.00 0.00 O +ATOM 2183 HW1 SOL 727 22.631 17.151 27.211 1.00 0.00 H +ATOM 2184 HW2 SOL 727 22.781 18.781 27.121 1.00 0.00 H +ATOM 2185 OW SOL 728 21.831 9.431 21.041 1.00 0.00 O +ATOM 2186 HW1 SOL 728 22.651 9.821 20.621 1.00 0.00 H +ATOM 2187 HW2 SOL 728 21.561 8.611 20.551 1.00 0.00 H +ATOM 2188 OW SOL 729 29.731 17.761 20.991 1.00 0.00 O +ATOM 2189 HW1 SOL 729 29.131 17.141 21.491 1.00 0.00 H +ATOM 2190 HW2 SOL 729 30.041 17.321 20.141 1.00 0.00 H +ATOM 2191 OW SOL 730 23.261 17.431 21.851 1.00 0.00 O +ATOM 2192 HW1 SOL 730 23.591 17.821 22.711 1.00 0.00 H +ATOM 2193 HW2 SOL 730 24.021 17.361 21.201 1.00 0.00 H +ATOM 2194 OW SOL 731 21.111 17.851 31.031 1.00 0.00 O +ATOM 2195 HW1 SOL 731 21.681 17.201 31.531 1.00 0.00 H +ATOM 2196 HW2 SOL 731 20.951 17.521 30.101 1.00 0.00 H +ATOM 2197 OW SOL 732 28.021 16.981 27.661 1.00 0.00 O +ATOM 2198 HW1 SOL 732 28.821 16.411 27.871 1.00 0.00 H +ATOM 2199 HW2 SOL 732 27.531 16.581 26.891 1.00 0.00 H +ATOM 2200 OW SOL 733 22.441 7.000 23.421 1.00 0.00 O +ATOM 2201 HW1 SOL 733 22.891 6.100 23.391 1.00 0.00 H +ATOM 2202 HW2 SOL 733 21.501 6.890 23.751 1.00 0.00 H +ATOM 2203 OW SOL 734 24.761 1.220 19.791 1.00 0.00 O +ATOM 2204 HW1 SOL 734 25.741 1.000 19.861 1.00 0.00 H +ATOM 2205 HW2 SOL 734 24.451 1.050 18.861 1.00 0.00 H +ATOM 2206 OW SOL 735 0.901 5.900 1.721 1.00 0.00 O +ATOM 2207 HW1 SOL 735 1.181 5.470 2.571 1.00 0.00 H +ATOM 2208 HW2 SOL 735 1.151 6.860 1.731 1.00 0.00 H +ATOM 2209 OW SOL 736 26.651 14.021 27.861 1.00 0.00 O +ATOM 2210 HW1 SOL 736 27.551 14.161 27.441 1.00 0.00 H +ATOM 2211 HW2 SOL 736 25.941 14.041 27.151 1.00 0.00 H +ATOM 2212 OW SOL 737 27.841 5.030 27.611 1.00 0.00 O +ATOM 2213 HW1 SOL 737 27.591 4.940 26.651 1.00 0.00 H +ATOM 2214 HW2 SOL 737 28.321 4.210 27.921 1.00 0.00 H +ATOM 2215 OW SOL 738 24.011 0.640 23.741 1.00 0.00 O +ATOM 2216 HW1 SOL 738 23.201 0.650 24.321 1.00 0.00 H +ATOM 2217 HW2 SOL 738 24.041 1.470 23.191 1.00 0.00 H +ATOM 2218 OW SOL 739 1.731 11.881 19.031 1.00 0.00 O +ATOM 2219 HW1 SOL 739 2.051 11.121 19.601 1.00 0.00 H +ATOM 2220 HW2 SOL 739 0.811 12.151 19.331 1.00 0.00 H +ATOM 2221 OW SOL 740 21.591 0.350 20.331 1.00 0.00 O +ATOM 2222 HW1 SOL 740 22.081 1.190 20.121 1.00 0.00 H +ATOM 2223 HW2 SOL 740 22.211 -0.300 20.781 1.00 0.00 H +ATOM 2224 OW SOL 741 27.971 2.360 23.421 1.00 0.00 O +ATOM 2225 HW1 SOL 741 27.491 2.770 22.641 1.00 0.00 H +ATOM 2226 HW2 SOL 741 28.961 2.340 23.231 1.00 0.00 H +ATOM 2227 OW SOL 742 30.891 15.701 26.551 1.00 0.00 O +ATOM 2228 HW1 SOL 742 31.101 16.441 25.901 1.00 0.00 H +ATOM 2229 HW2 SOL 742 31.571 15.701 27.281 1.00 0.00 H +ATOM 2230 OW SOL 743 23.211 11.521 26.031 1.00 0.00 O +ATOM 2231 HW1 SOL 743 22.501 11.251 26.681 1.00 0.00 H +ATOM 2232 HW2 SOL 743 22.951 11.241 25.101 1.00 0.00 H +ATOM 2233 OW SOL 744 0.101 17.971 24.531 1.00 0.00 O +ATOM 2234 HW1 SOL 744 0.541 18.611 23.891 1.00 0.00 H +ATOM 2235 HW2 SOL 744 -0.399 18.491 25.231 1.00 0.00 H +ATOM 2236 OW SOL 745 28.941 5.490 18.781 1.00 0.00 O +ATOM 2237 HW1 SOL 745 28.531 6.310 18.391 1.00 0.00 H +ATOM 2238 HW2 SOL 745 29.581 5.750 19.511 1.00 0.00 H +ATOM 2239 OW SOL 746 27.281 4.540 25.041 1.00 0.00 O +ATOM 2240 HW1 SOL 746 26.961 5.260 24.421 1.00 0.00 H +ATOM 2241 HW2 SOL 746 27.521 3.730 24.511 1.00 0.00 H +ATOM 2242 OW SOL 747 28.791 0.390 26.151 1.00 0.00 O +ATOM 2243 HW1 SOL 747 28.071 0.440 25.461 1.00 0.00 H +ATOM 2244 HW2 SOL 747 28.551 -0.300 26.841 1.00 0.00 H +ATOM 2245 OW SOL 748 23.501 13.851 20.361 1.00 0.00 O +ATOM 2246 HW1 SOL 748 22.631 13.701 20.831 1.00 0.00 H +ATOM 2247 HW2 SOL 748 23.331 14.111 19.411 1.00 0.00 H +ATOM 2248 OW SOL 749 1.291 5.750 19.401 1.00 0.00 O +ATOM 2249 HW1 SOL 749 0.751 5.540 20.211 1.00 0.00 H +ATOM 2250 HW2 SOL 749 2.201 5.340 19.491 1.00 0.00 H +ATOM 2251 OW SOL 750 23.891 2.560 21.901 1.00 0.00 O +ATOM 2252 HW1 SOL 750 24.161 1.970 21.151 1.00 0.00 H +ATOM 2253 HW2 SOL 750 23.891 3.510 21.591 1.00 0.00 H +ATOM 2254 OW SOL 751 29.731 11.951 29.621 1.00 0.00 O +ATOM 2255 HW1 SOL 751 29.331 12.391 30.431 1.00 0.00 H +ATOM 2256 HW2 SOL 751 29.321 12.321 28.791 1.00 0.00 H +ATOM 2257 OW SOL 752 25.671 10.501 22.301 1.00 0.00 O +ATOM 2258 HW1 SOL 752 25.531 10.571 23.291 1.00 0.00 H +ATOM 2259 HW2 SOL 752 26.511 9.991 22.121 1.00 0.00 H +ATOM 2260 OW SOL 753 22.721 8.130 31.131 1.00 0.00 O +ATOM 2261 HW1 SOL 753 23.581 8.250 31.631 1.00 0.00 H +ATOM 2262 HW2 SOL 753 22.301 7.260 31.401 1.00 0.00 H +ATOM 2263 OW SOL 754 0.131 3.860 0.011 1.00 0.00 O +ATOM 2264 HW1 SOL 754 0.341 4.600 0.651 1.00 0.00 H +ATOM 2265 HW2 SOL 754 -0.759 4.030 -0.419 1.00 0.00 H +ATOM 2266 OW SOL 755 22.291 11.001 23.631 1.00 0.00 O +ATOM 2267 HW1 SOL 755 22.221 11.831 23.071 1.00 0.00 H +ATOM 2268 HW2 SOL 755 22.331 10.201 23.031 1.00 0.00 H +ATOM 2269 OW SOL 756 24.281 5.370 27.271 1.00 0.00 O +ATOM 2270 HW1 SOL 756 24.401 6.030 26.531 1.00 0.00 H +ATOM 2271 HW2 SOL 756 24.741 5.710 28.101 1.00 0.00 H +ATOM 2272 OW SOL 757 31.141 13.481 22.501 1.00 0.00 O +ATOM 2273 HW1 SOL 757 31.641 14.251 22.901 1.00 0.00 H +ATOM 2274 HW2 SOL 757 30.191 13.501 22.821 1.00 0.00 H +ATOM 2275 OW SOL 758 0.111 14.451 30.041 1.00 0.00 O +ATOM 2276 HW1 SOL 758 0.581 14.581 30.911 1.00 0.00 H +ATOM 2277 HW2 SOL 758 -0.549 13.711 30.131 1.00 0.00 H +ATOM 2278 OW SOL 759 24.351 8.700 28.911 1.00 0.00 O +ATOM 2279 HW1 SOL 759 24.791 9.590 28.821 1.00 0.00 H +ATOM 2280 HW2 SOL 759 23.721 8.700 29.681 1.00 0.00 H +ATOM 2281 OW SOL 760 0.991 8.620 29.071 1.00 0.00 O +ATOM 2282 HW1 SOL 760 0.241 8.620 28.411 1.00 0.00 H +ATOM 2283 HW2 SOL 760 1.361 7.700 29.161 1.00 0.00 H +ATOM 2284 OW SOL 761 30.711 5.250 21.371 1.00 0.00 O +ATOM 2285 HW1 SOL 761 30.841 4.410 21.911 1.00 0.00 H +ATOM 2286 HW2 SOL 761 30.421 5.990 21.971 1.00 0.00 H +ATOM 2287 OW SOL 762 21.691 2.130 30.931 1.00 0.00 O +ATOM 2288 HW1 SOL 762 21.461 2.500 31.831 1.00 0.00 H +ATOM 2289 HW2 SOL 762 21.391 1.180 30.871 1.00 0.00 H +ATOM 2290 OW SOL 763 25.941 6.340 29.261 1.00 0.00 O +ATOM 2291 HW1 SOL 763 26.531 6.080 28.501 1.00 0.00 H +ATOM 2292 HW2 SOL 763 25.661 7.300 29.151 1.00 0.00 H +ATOM 2293 OW SOL 764 21.691 0.630 24.801 1.00 0.00 O +ATOM 2294 HW1 SOL 764 21.581 1.570 25.131 1.00 0.00 H +ATOM 2295 HW2 SOL 764 21.641 0.000 25.571 1.00 0.00 H +ATOM 2296 OW SOL 765 28.851 7.660 28.281 1.00 0.00 O +ATOM 2297 HW1 SOL 765 29.001 7.870 29.241 1.00 0.00 H +ATOM 2298 HW2 SOL 765 28.551 6.710 28.191 1.00 0.00 H +ATOM 2299 OW SOL 766 0.421 8.380 19.041 1.00 0.00 O +ATOM 2300 HW1 SOL 766 0.761 7.450 19.191 1.00 0.00 H +ATOM 2301 HW2 SOL 766 0.601 8.650 18.091 1.00 0.00 H +ATOM 2302 OW SOL 767 29.301 13.331 27.111 1.00 0.00 O +ATOM 2303 HW1 SOL 767 29.371 12.491 26.561 1.00 0.00 H +ATOM 2304 HW2 SOL 767 29.921 14.021 26.751 1.00 0.00 H +ATOM 2305 OW SOL 768 21.811 8.100 28.111 1.00 0.00 O +ATOM 2306 HW1 SOL 768 22.741 8.460 28.161 1.00 0.00 H +ATOM 2307 HW2 SOL 768 21.751 7.250 28.631 1.00 0.00 H +ATOM 2308 OW SOL 769 22.011 5.090 28.681 1.00 0.00 O +ATOM 2309 HW1 SOL 769 21.491 4.260 28.511 1.00 0.00 H +ATOM 2310 HW2 SOL 769 22.781 5.140 28.041 1.00 0.00 H +ATOM 2311 OW SOL 770 18.701 13.261 20.621 1.00 0.00 O +ATOM 2312 HW1 SOL 770 17.771 13.471 20.311 1.00 0.00 H +ATOM 2313 HW2 SOL 770 18.801 12.271 20.751 1.00 0.00 H +ATOM 2314 OW SOL 771 19.501 18.011 27.891 1.00 0.00 O +ATOM 2315 HW1 SOL 771 19.081 17.151 27.621 1.00 0.00 H +ATOM 2316 HW2 SOL 771 20.441 18.041 27.551 1.00 0.00 H +ATOM 2317 OW SOL 772 23.661 15.681 27.721 1.00 0.00 O +ATOM 2318 HW1 SOL 772 24.321 16.421 27.811 1.00 0.00 H +ATOM 2319 HW2 SOL 772 24.101 14.891 27.301 1.00 0.00 H +ATOM 2320 OW SOL 773 28.641 7.960 31.001 1.00 0.00 O +ATOM 2321 HW1 SOL 773 29.051 7.640 31.861 1.00 0.00 H +ATOM 2322 HW2 SOL 773 27.681 7.690 30.971 1.00 0.00 H +ATOM 2323 OW SOL 774 19.021 5.440 29.761 1.00 0.00 O +ATOM 2324 HW1 SOL 774 19.871 5.110 29.351 1.00 0.00 H +ATOM 2325 HW2 SOL 774 19.151 5.590 30.741 1.00 0.00 H +ATOM 2326 OW SOL 775 26.771 5.720 21.871 1.00 0.00 O +ATOM 2327 HW1 SOL 775 26.841 4.830 21.411 1.00 0.00 H +ATOM 2328 HW2 SOL 775 25.831 6.060 21.791 1.00 0.00 H +ATOM 2329 OW SOL 776 25.331 4.640 0.081 1.00 0.00 O +ATOM 2330 HW1 SOL 776 24.991 3.750 -0.219 1.00 0.00 H +ATOM 2331 HW2 SOL 776 25.591 5.180 -0.719 1.00 0.00 H +ATOM 2332 OW SOL 777 23.351 5.000 20.531 1.00 0.00 O +ATOM 2333 HW1 SOL 777 23.961 5.800 20.571 1.00 0.00 H +ATOM 2334 HW2 SOL 777 22.401 5.310 20.601 1.00 0.00 H +ATOM 2335 OW SOL 778 19.451 12.581 28.841 1.00 0.00 O +ATOM 2336 HW1 SOL 778 19.401 12.571 29.841 1.00 0.00 H +ATOM 2337 HW2 SOL 778 18.621 12.171 28.461 1.00 0.00 H +ATOM 2338 OW SOL 779 1.271 15.731 23.391 1.00 0.00 O +ATOM 2339 HW1 SOL 779 1.941 15.851 22.651 1.00 0.00 H +ATOM 2340 HW2 SOL 779 0.871 16.621 23.621 1.00 0.00 H +ATOM 2341 OW SOL 780 0.191 9.270 25.341 1.00 0.00 O +ATOM 2342 HW1 SOL 780 0.791 8.460 25.361 1.00 0.00 H +ATOM 2343 HW2 SOL 780 0.591 9.960 24.741 1.00 0.00 H +ATOM 2344 OW SOL 781 25.341 16.161 20.161 1.00 0.00 O +ATOM 2345 HW1 SOL 781 25.431 16.261 19.171 1.00 0.00 H +ATOM 2346 HW2 SOL 781 24.941 15.271 20.371 1.00 0.00 H +ATOM 2347 OW SOL 782 21.251 3.260 25.821 1.00 0.00 O +ATOM 2348 HW1 SOL 782 20.461 3.770 25.481 1.00 0.00 H +ATOM 2349 HW2 SOL 782 21.161 3.110 26.801 1.00 0.00 H +ATOM 2350 OW SOL 783 30.561 16.121 18.931 1.00 0.00 O +ATOM 2351 HW1 SOL 783 30.621 15.191 19.301 1.00 0.00 H +ATOM 2352 HW2 SOL 783 29.971 16.121 18.131 1.00 0.00 H +ATOM 2353 OW SOL 784 26.841 10.021 1.111 1.00 0.00 O +ATOM 2354 HW1 SOL 784 27.241 10.011 0.191 1.00 0.00 H +ATOM 2355 HW2 SOL 784 26.941 10.941 1.511 1.00 0.00 H +ATOM 2356 OW SOL 785 27.781 9.100 21.531 1.00 0.00 O +ATOM 2357 HW1 SOL 785 28.411 9.480 20.851 1.00 0.00 H +ATOM 2358 HW2 SOL 785 28.181 8.270 21.921 1.00 0.00 H +ATOM 2359 OW SOL 786 29.011 10.981 25.581 1.00 0.00 O +ATOM 2360 HW1 SOL 786 28.311 10.511 26.121 1.00 0.00 H +ATOM 2361 HW2 SOL 786 29.601 10.301 25.151 1.00 0.00 H +ATOM 2362 OW SOL 787 28.761 2.360 28.331 1.00 0.00 O +ATOM 2363 HW1 SOL 787 28.681 2.000 27.401 1.00 0.00 H +ATOM 2364 HW2 SOL 787 28.741 1.600 28.981 1.00 0.00 H +ATOM 2365 OW SOL 788 24.521 14.871 23.531 1.00 0.00 O +ATOM 2366 HW1 SOL 788 24.941 14.291 22.831 1.00 0.00 H +ATOM 2367 HW2 SOL 788 24.081 15.661 23.091 1.00 0.00 H +ATOM 2368 OW SOL 789 21.171 13.481 21.521 1.00 0.00 O +ATOM 2369 HW1 SOL 789 20.211 13.491 21.251 1.00 0.00 H +ATOM 2370 HW2 SOL 789 21.291 14.011 22.361 1.00 0.00 H +ATOM 2371 OW SOL 790 19.371 3.450 18.951 1.00 0.00 O +ATOM 2372 HW1 SOL 790 18.451 3.170 18.661 1.00 0.00 H +ATOM 2373 HW2 SOL 790 19.681 4.220 18.391 1.00 0.00 H +ATOM 2374 OW SOL 791 19.341 1.660 21.801 1.00 0.00 O +ATOM 2375 HW1 SOL 791 19.171 2.490 21.261 1.00 0.00 H +ATOM 2376 HW2 SOL 791 20.241 1.290 21.581 1.00 0.00 H +ATOM 2377 OW SOL 792 30.451 13.351 19.811 1.00 0.00 O +ATOM 2378 HW1 SOL 792 29.461 13.241 19.831 1.00 0.00 H +ATOM 2379 HW2 SOL 792 30.791 13.501 20.741 1.00 0.00 H +ATOM 2380 OW SOL 793 30.871 3.250 23.111 1.00 0.00 O +ATOM 2381 HW1 SOL 793 31.521 2.510 23.001 1.00 0.00 H +ATOM 2382 HW2 SOL 793 31.071 3.750 23.951 1.00 0.00 H +ATOM 2383 OW SOL 794 24.561 7.450 25.141 1.00 0.00 O +ATOM 2384 HW1 SOL 794 25.061 8.300 24.951 1.00 0.00 H +ATOM 2385 HW2 SOL 794 23.681 7.470 24.661 1.00 0.00 H +ATOM 2386 OW SOL 795 27.211 13.741 18.781 1.00 0.00 O +ATOM 2387 HW1 SOL 795 26.751 13.891 19.661 1.00 0.00 H +ATOM 2388 HW2 SOL 795 27.651 14.591 18.481 1.00 0.00 H +ATOM 2389 OW SOL 796 25.231 17.901 28.151 1.00 0.00 O +ATOM 2390 HW1 SOL 796 24.771 18.781 28.021 1.00 0.00 H +ATOM 2391 HW2 SOL 796 26.221 18.021 28.081 1.00 0.00 H +ATOM 2392 OW SOL 797 27.211 9.561 27.231 1.00 0.00 O +ATOM 2393 HW1 SOL 797 27.751 8.871 27.711 1.00 0.00 H +ATOM 2394 HW2 SOL 797 26.891 10.251 27.891 1.00 0.00 H +ATOM 2395 OW SOL 798 29.451 9.841 19.491 1.00 0.00 O +ATOM 2396 HW1 SOL 798 29.221 10.371 18.671 1.00 0.00 H +ATOM 2397 HW2 SOL 798 30.261 9.281 19.301 1.00 0.00 H +ATOM 2398 OW SOL 799 19.411 12.401 25.151 1.00 0.00 O +ATOM 2399 HW1 SOL 799 19.401 11.931 26.031 1.00 0.00 H +ATOM 2400 HW2 SOL 799 20.231 12.121 24.641 1.00 0.00 H +ATOM 2401 OW SOL 800 22.901 4.240 23.821 1.00 0.00 O +ATOM 2402 HW1 SOL 800 23.201 3.520 23.201 1.00 0.00 H +ATOM 2403 HW2 SOL 800 22.511 3.840 24.651 1.00 0.00 H +ATOM 2404 OW SOL 801 26.741 15.861 25.491 1.00 0.00 O +ATOM 2405 HW1 SOL 801 27.061 15.961 24.551 1.00 0.00 H +ATOM 2406 HW2 SOL 801 25.951 15.241 25.511 1.00 0.00 H +ATOM 2407 OW SOL 802 1.631 2.140 29.741 1.00 0.00 O +ATOM 2408 HW1 SOL 802 2.151 1.490 30.291 1.00 0.00 H +ATOM 2409 HW2 SOL 802 1.141 2.770 30.351 1.00 0.00 H +ATOM 2410 OW SOL 803 28.631 0.340 30.161 1.00 0.00 O +ATOM 2411 HW1 SOL 803 28.001 -0.380 29.851 1.00 0.00 H +ATOM 2412 HW2 SOL 803 29.561 -0.020 30.161 1.00 0.00 H +ATOM 2413 OW SOL 804 26.321 13.301 21.631 1.00 0.00 O +ATOM 2414 HW1 SOL 804 25.861 12.431 21.801 1.00 0.00 H +ATOM 2415 HW2 SOL 804 27.231 13.271 22.041 1.00 0.00 H +ATOM 2416 OW SOL 805 0.911 0.520 20.301 1.00 0.00 O +ATOM 2417 HW1 SOL 805 1.261 0.110 19.461 1.00 0.00 H +ATOM 2418 HW2 SOL 805 0.011 0.140 20.501 1.00 0.00 H +ATOM 2419 OW SOL 806 0.391 4.530 25.531 1.00 0.00 O +ATOM 2420 HW1 SOL 806 -0.199 5.330 25.571 1.00 0.00 H +ATOM 2421 HW2 SOL 806 0.541 4.180 26.461 1.00 0.00 H +ATOM 2422 OW SOL 807 19.011 10.771 21.621 1.00 0.00 O +ATOM 2423 HW1 SOL 807 20.001 10.661 21.531 1.00 0.00 H +ATOM 2424 HW2 SOL 807 18.611 9.911 21.941 1.00 0.00 H +ATOM 2425 OW SOL 808 27.371 16.461 21.991 1.00 0.00 O +ATOM 2426 HW1 SOL 808 26.601 16.111 21.451 1.00 0.00 H +ATOM 2427 HW2 SOL 808 27.051 17.171 22.611 1.00 0.00 H +ATOM 2428 OW SOL 809 20.921 24.901 1.130 1.00 0.00 O +ATOM 2429 HW1 SOL 809 19.991 24.881 1.500 1.00 0.00 H +ATOM 2430 HW2 SOL 809 20.931 24.511 0.210 1.00 0.00 H +ATOM 2431 OW SOL 810 20.871 21.371 9.961 1.00 0.00 O +ATOM 2432 HW1 SOL 810 21.221 21.201 10.881 1.00 0.00 H +ATOM 2433 HW2 SOL 810 19.991 20.921 9.841 1.00 0.00 H +ATOM 2434 OW SOL 811 18.811 22.301 6.470 1.00 0.00 O +ATOM 2435 HW1 SOL 811 17.991 22.731 6.860 1.00 0.00 H +ATOM 2436 HW2 SOL 811 18.531 21.571 5.840 1.00 0.00 H +ATOM 2437 OW SOL 812 29.971 25.651 7.170 1.00 0.00 O +ATOM 2438 HW1 SOL 812 30.541 26.431 6.920 1.00 0.00 H +ATOM 2439 HW2 SOL 812 29.371 25.911 7.930 1.00 0.00 H +ATOM 2440 OW SOL 813 26.301 30.061 10.231 1.00 0.00 O +ATOM 2441 HW1 SOL 813 25.521 30.231 10.831 1.00 0.00 H +ATOM 2442 HW2 SOL 813 26.641 30.931 9.871 1.00 0.00 H +ATOM 2443 OW SOL 814 27.121 26.601 18.231 1.00 0.00 O +ATOM 2444 HW1 SOL 814 27.081 27.361 18.881 1.00 0.00 H +ATOM 2445 HW2 SOL 814 27.341 26.961 17.321 1.00 0.00 H +ATOM 2446 OW SOL 815 25.471 28.741 6.650 1.00 0.00 O +ATOM 2447 HW1 SOL 815 26.161 28.581 7.350 1.00 0.00 H +ATOM 2448 HW2 SOL 815 24.741 29.311 7.030 1.00 0.00 H +ATOM 2449 OW SOL 816 23.001 22.541 14.991 1.00 0.00 O +ATOM 2450 HW1 SOL 816 23.821 21.981 15.081 1.00 0.00 H +ATOM 2451 HW2 SOL 816 22.191 21.961 15.031 1.00 0.00 H +ATOM 2452 OW SOL 817 21.021 29.531 8.860 1.00 0.00 O +ATOM 2453 HW1 SOL 817 21.161 28.691 9.380 1.00 0.00 H +ATOM 2454 HW2 SOL 817 20.471 30.171 9.410 1.00 0.00 H +ATOM 2455 OW SOL 818 24.681 28.261 1.230 1.00 0.00 O +ATOM 2456 HW1 SOL 818 24.751 29.101 0.690 1.00 0.00 H +ATOM 2457 HW2 SOL 818 25.141 28.391 2.110 1.00 0.00 H +ATOM 2458 OW SOL 819 19.841 25.051 5.630 1.00 0.00 O +ATOM 2459 HW1 SOL 819 19.391 24.171 5.800 1.00 0.00 H +ATOM 2460 HW2 SOL 819 19.831 25.591 6.470 1.00 0.00 H +ATOM 2461 OW SOL 820 19.751 25.991 15.971 1.00 0.00 O +ATOM 2462 HW1 SOL 820 20.631 25.861 16.421 1.00 0.00 H +ATOM 2463 HW2 SOL 820 19.621 26.961 15.751 1.00 0.00 H +ATOM 2464 OW SOL 821 24.751 1.041 7.260 1.00 0.00 O +ATOM 2465 HW1 SOL 821 24.261 0.171 7.350 1.00 0.00 H +ATOM 2466 HW2 SOL 821 24.521 1.471 6.390 1.00 0.00 H +ATOM 2467 OW SOL 822 26.711 18.661 5.020 1.00 0.00 O +ATOM 2468 HW1 SOL 822 27.111 19.571 4.930 1.00 0.00 H +ATOM 2469 HW2 SOL 822 25.711 18.741 5.080 1.00 0.00 H +ATOM 2470 OW SOL 823 20.591 28.381 12.641 1.00 0.00 O +ATOM 2471 HW1 SOL 823 21.481 27.931 12.501 1.00 0.00 H +ATOM 2472 HW2 SOL 823 19.861 27.731 12.451 1.00 0.00 H +ATOM 2473 OW SOL 824 21.791 21.131 18.011 1.00 0.00 O +ATOM 2474 HW1 SOL 824 22.501 21.841 18.071 1.00 0.00 H +ATOM 2475 HW2 SOL 824 20.911 21.521 18.291 1.00 0.00 H +ATOM 2476 OW SOL 825 24.601 25.911 2.700 1.00 0.00 O +ATOM 2477 HW1 SOL 825 24.841 26.601 2.020 1.00 0.00 H +ATOM 2478 HW2 SOL 825 23.821 26.241 3.240 1.00 0.00 H +ATOM 2479 OW SOL 826 0.201 22.071 9.441 1.00 0.00 O +ATOM 2480 HW1 SOL 826 -0.659 21.571 9.311 1.00 0.00 H +ATOM 2481 HW2 SOL 826 0.821 21.531 10.001 1.00 0.00 H +ATOM 2482 OW SOL 827 26.691 24.671 14.651 1.00 0.00 O +ATOM 2483 HW1 SOL 827 26.221 24.641 15.541 1.00 0.00 H +ATOM 2484 HW2 SOL 827 26.181 24.121 13.991 1.00 0.00 H +ATOM 2485 OW SOL 828 28.351 27.521 15.721 1.00 0.00 O +ATOM 2486 HW1 SOL 828 28.811 26.681 15.431 1.00 0.00 H +ATOM 2487 HW2 SOL 828 27.791 27.861 14.971 1.00 0.00 H +ATOM 2488 OW SOL 829 28.531 22.721 12.421 1.00 0.00 O +ATOM 2489 HW1 SOL 829 27.761 23.061 12.961 1.00 0.00 H +ATOM 2490 HW2 SOL 829 28.191 22.211 11.631 1.00 0.00 H +ATOM 2491 OW SOL 830 29.031 25.631 4.290 1.00 0.00 O +ATOM 2492 HW1 SOL 830 29.291 25.591 5.250 1.00 0.00 H +ATOM 2493 HW2 SOL 830 28.181 25.121 4.150 1.00 0.00 H +ATOM 2494 OW SOL 831 19.381 26.731 7.890 1.00 0.00 O +ATOM 2495 HW1 SOL 831 20.371 26.611 7.980 1.00 0.00 H +ATOM 2496 HW2 SOL 831 19.141 27.681 8.100 1.00 0.00 H +ATOM 2497 OW SOL 832 27.271 22.101 1.950 1.00 0.00 O +ATOM 2498 HW1 SOL 832 27.861 22.731 1.460 1.00 0.00 H +ATOM 2499 HW2 SOL 832 27.461 21.161 1.660 1.00 0.00 H +ATOM 2500 OW SOL 833 24.121 20.581 8.850 1.00 0.00 O +ATOM 2501 HW1 SOL 833 24.071 20.531 9.850 1.00 0.00 H +ATOM 2502 HW2 SOL 833 24.141 21.541 8.560 1.00 0.00 H +ATOM 2503 OW SOL 834 21.831 28.051 2.420 1.00 0.00 O +ATOM 2504 HW1 SOL 834 22.651 28.441 2.000 1.00 0.00 H +ATOM 2505 HW2 SOL 834 21.561 27.231 1.930 1.00 0.00 H +ATOM 2506 OW SOL 835 20.641 21.471 14.981 1.00 0.00 O +ATOM 2507 HW1 SOL 835 19.841 22.071 14.851 1.00 0.00 H +ATOM 2508 HW2 SOL 835 20.541 20.981 15.841 1.00 0.00 H +ATOM 2509 OW SOL 836 22.441 25.621 4.800 1.00 0.00 O +ATOM 2510 HW1 SOL 836 22.891 24.721 4.770 1.00 0.00 H +ATOM 2511 HW2 SOL 836 21.501 25.511 5.130 1.00 0.00 H +ATOM 2512 OW SOL 837 24.761 19.841 1.170 1.00 0.00 O +ATOM 2513 HW1 SOL 837 25.741 19.621 1.240 1.00 0.00 H +ATOM 2514 HW2 SOL 837 24.451 19.671 0.240 1.00 0.00 H +ATOM 2515 OW SOL 838 26.431 21.261 17.491 1.00 0.00 O +ATOM 2516 HW1 SOL 838 27.101 20.651 17.921 1.00 0.00 H +ATOM 2517 HW2 SOL 838 25.701 21.451 18.141 1.00 0.00 H +ATOM 2518 OW SOL 839 27.841 23.651 8.990 1.00 0.00 O +ATOM 2519 HW1 SOL 839 27.591 23.561 8.030 1.00 0.00 H +ATOM 2520 HW2 SOL 839 28.321 22.831 9.300 1.00 0.00 H +ATOM 2521 OW SOL 840 24.011 19.261 5.120 1.00 0.00 O +ATOM 2522 HW1 SOL 840 23.201 19.271 5.700 1.00 0.00 H +ATOM 2523 HW2 SOL 840 24.041 20.091 4.570 1.00 0.00 H +ATOM 2524 OW SOL 841 21.591 18.971 1.710 1.00 0.00 O +ATOM 2525 HW1 SOL 841 22.081 19.811 1.500 1.00 0.00 H +ATOM 2526 HW2 SOL 841 22.211 18.321 2.160 1.00 0.00 H +ATOM 2527 OW SOL 842 27.971 20.981 4.800 1.00 0.00 O +ATOM 2528 HW1 SOL 842 27.491 21.391 4.020 1.00 0.00 H +ATOM 2529 HW2 SOL 842 28.961 20.961 4.610 1.00 0.00 H +ATOM 2530 OW SOL 843 29.381 25.451 14.641 1.00 0.00 O +ATOM 2531 HW1 SOL 843 28.581 24.841 14.671 1.00 0.00 H +ATOM 2532 HW2 SOL 843 30.191 24.921 14.401 1.00 0.00 H +ATOM 2533 OW SOL 844 23.211 30.141 7.410 1.00 0.00 O +ATOM 2534 HW1 SOL 844 22.501 29.871 8.060 1.00 0.00 H +ATOM 2535 HW2 SOL 844 22.951 29.861 6.480 1.00 0.00 H +ATOM 2536 OW SOL 845 28.941 24.111 0.160 1.00 0.00 O +ATOM 2537 HW1 SOL 845 28.531 24.931 -0.230 1.00 0.00 H +ATOM 2538 HW2 SOL 845 29.581 24.371 0.890 1.00 0.00 H +ATOM 2539 OW SOL 846 19.401 24.181 13.861 1.00 0.00 O +ATOM 2540 HW1 SOL 846 20.321 24.171 13.451 1.00 0.00 H +ATOM 2541 HW2 SOL 846 19.341 24.921 14.531 1.00 0.00 H +ATOM 2542 OW SOL 847 24.231 20.841 11.471 1.00 0.00 O +ATOM 2543 HW1 SOL 847 24.611 20.001 11.841 1.00 0.00 H +ATOM 2544 HW2 SOL 847 23.351 21.031 11.911 1.00 0.00 H +ATOM 2545 OW SOL 848 27.281 23.161 6.420 1.00 0.00 O +ATOM 2546 HW1 SOL 848 26.961 23.881 5.800 1.00 0.00 H +ATOM 2547 HW2 SOL 848 27.521 22.351 5.890 1.00 0.00 H +ATOM 2548 OW SOL 849 28.791 19.011 7.530 1.00 0.00 O +ATOM 2549 HW1 SOL 849 28.071 19.061 6.840 1.00 0.00 H +ATOM 2550 HW2 SOL 849 28.551 18.321 8.220 1.00 0.00 H +ATOM 2551 OW SOL 850 23.891 21.181 3.280 1.00 0.00 O +ATOM 2552 HW1 SOL 850 24.161 20.591 2.530 1.00 0.00 H +ATOM 2553 HW2 SOL 850 23.891 22.131 2.970 1.00 0.00 H +ATOM 2554 OW SOL 851 27.771 19.511 14.021 1.00 0.00 O +ATOM 2555 HW1 SOL 851 28.021 19.311 13.071 1.00 0.00 H +ATOM 2556 HW2 SOL 851 28.491 20.071 14.441 1.00 0.00 H +ATOM 2557 OW SOL 852 28.421 29.781 17.191 1.00 0.00 O +ATOM 2558 HW1 SOL 852 27.431 29.841 17.291 1.00 0.00 H +ATOM 2559 HW2 SOL 852 28.651 28.981 16.631 1.00 0.00 H +ATOM 2560 OW SOL 853 25.671 29.121 3.680 1.00 0.00 O +ATOM 2561 HW1 SOL 853 25.531 29.191 4.670 1.00 0.00 H +ATOM 2562 HW2 SOL 853 26.511 28.611 3.500 1.00 0.00 H +ATOM 2563 OW SOL 854 22.721 26.751 12.511 1.00 0.00 O +ATOM 2564 HW1 SOL 854 23.581 26.871 13.011 1.00 0.00 H +ATOM 2565 HW2 SOL 854 22.301 25.881 12.781 1.00 0.00 H +ATOM 2566 OW SOL 855 0.131 22.481 12.621 1.00 0.00 O +ATOM 2567 HW1 SOL 855 0.341 23.221 13.261 1.00 0.00 H +ATOM 2568 HW2 SOL 855 -0.759 22.651 12.191 1.00 0.00 H +ATOM 2569 OW SOL 856 22.291 29.621 5.010 1.00 0.00 O +ATOM 2570 HW1 SOL 856 22.221 30.451 4.450 1.00 0.00 H +ATOM 2571 HW2 SOL 856 22.331 28.821 4.410 1.00 0.00 H +ATOM 2572 OW SOL 857 24.281 23.991 8.650 1.00 0.00 O +ATOM 2573 HW1 SOL 857 24.401 24.651 7.910 1.00 0.00 H +ATOM 2574 HW2 SOL 857 24.741 24.331 9.480 1.00 0.00 H +ATOM 2575 OW SOL 858 22.641 26.131 15.981 1.00 0.00 O +ATOM 2576 HW1 SOL 858 23.321 26.681 15.511 1.00 0.00 H +ATOM 2577 HW2 SOL 858 23.041 25.251 16.251 1.00 0.00 H +ATOM 2578 OW SOL 859 28.751 19.671 17.701 1.00 0.00 O +ATOM 2579 HW1 SOL 859 28.811 20.521 17.181 1.00 0.00 H +ATOM 2580 HW2 SOL 859 29.071 18.911 17.131 1.00 0.00 H +ATOM 2581 OW SOL 860 23.661 19.121 17.401 1.00 0.00 O +ATOM 2582 HW1 SOL 860 23.241 18.551 16.701 1.00 0.00 H +ATOM 2583 HW2 SOL 860 23.001 19.811 17.721 1.00 0.00 H +ATOM 2584 OW SOL 861 24.351 27.321 10.291 1.00 0.00 O +ATOM 2585 HW1 SOL 861 24.791 28.211 10.201 1.00 0.00 H +ATOM 2586 HW2 SOL 861 23.721 27.321 11.061 1.00 0.00 H +ATOM 2587 OW SOL 862 0.991 27.241 10.451 1.00 0.00 O +ATOM 2588 HW1 SOL 862 0.241 27.241 9.791 1.00 0.00 H +ATOM 2589 HW2 SOL 862 1.361 26.321 10.541 1.00 0.00 H +ATOM 2590 OW SOL 863 30.711 23.871 2.750 1.00 0.00 O +ATOM 2591 HW1 SOL 863 30.841 23.031 3.290 1.00 0.00 H +ATOM 2592 HW2 SOL 863 30.421 24.611 3.350 1.00 0.00 H +ATOM 2593 OW SOL 864 21.691 20.751 12.311 1.00 0.00 O +ATOM 2594 HW1 SOL 864 21.461 21.121 13.211 1.00 0.00 H +ATOM 2595 HW2 SOL 864 21.391 19.801 12.251 1.00 0.00 H +ATOM 2596 OW SOL 865 18.991 0.491 12.821 1.00 0.00 O +ATOM 2597 HW1 SOL 865 19.521 0.001 13.501 1.00 0.00 H +ATOM 2598 HW2 SOL 865 19.211 1.471 12.871 1.00 0.00 H +ATOM 2599 OW SOL 866 25.941 24.961 10.641 1.00 0.00 O +ATOM 2600 HW1 SOL 866 26.531 24.701 9.881 1.00 0.00 H +ATOM 2601 HW2 SOL 866 25.661 25.921 10.531 1.00 0.00 H +ATOM 2602 OW SOL 867 21.691 19.251 6.180 1.00 0.00 O +ATOM 2603 HW1 SOL 867 21.581 20.191 6.510 1.00 0.00 H +ATOM 2604 HW2 SOL 867 21.641 18.621 6.950 1.00 0.00 H +ATOM 2605 OW SOL 868 28.851 26.281 9.661 1.00 0.00 O +ATOM 2606 HW1 SOL 868 29.001 26.491 10.621 1.00 0.00 H +ATOM 2607 HW2 SOL 868 28.551 25.331 9.571 1.00 0.00 H +ATOM 2608 OW SOL 869 22.121 27.601 18.041 1.00 0.00 O +ATOM 2609 HW1 SOL 869 22.881 28.041 18.521 1.00 0.00 H +ATOM 2610 HW2 SOL 869 22.471 27.131 17.221 1.00 0.00 H +ATOM 2611 OW SOL 870 21.811 26.721 9.491 1.00 0.00 O +ATOM 2612 HW1 SOL 870 22.741 27.081 9.541 1.00 0.00 H +ATOM 2613 HW2 SOL 870 21.751 25.871 10.011 1.00 0.00 H +ATOM 2614 OW SOL 871 22.011 23.711 10.061 1.00 0.00 O +ATOM 2615 HW1 SOL 871 21.491 22.881 9.891 1.00 0.00 H +ATOM 2616 HW2 SOL 871 22.781 23.761 9.421 1.00 0.00 H +ATOM 2617 OW SOL 872 23.731 22.771 18.081 1.00 0.00 O +ATOM 2618 HW1 SOL 872 23.551 23.221 18.961 1.00 0.00 H +ATOM 2619 HW2 SOL 872 24.151 23.421 17.451 1.00 0.00 H +ATOM 2620 OW SOL 873 30.001 22.421 16.781 1.00 0.00 O +ATOM 2621 HW1 SOL 873 29.551 23.051 17.421 1.00 0.00 H +ATOM 2622 HW2 SOL 873 30.931 22.731 16.611 1.00 0.00 H +ATOM 2623 OW SOL 874 30.221 20.691 14.771 1.00 0.00 O +ATOM 2624 HW1 SOL 874 30.221 21.331 15.541 1.00 0.00 H +ATOM 2625 HW2 SOL 874 30.501 21.171 13.941 1.00 0.00 H +ATOM 2626 OW SOL 875 28.641 26.581 12.381 1.00 0.00 O +ATOM 2627 HW1 SOL 875 29.051 26.261 13.241 1.00 0.00 H +ATOM 2628 HW2 SOL 875 27.681 26.311 12.351 1.00 0.00 H +ATOM 2629 OW SOL 876 19.021 24.061 11.141 1.00 0.00 O +ATOM 2630 HW1 SOL 876 19.871 23.731 10.731 1.00 0.00 H +ATOM 2631 HW2 SOL 876 19.151 24.211 12.121 1.00 0.00 H +ATOM 2632 OW SOL 877 20.511 23.821 17.221 1.00 0.00 O +ATOM 2633 HW1 SOL 877 21.101 23.421 16.521 1.00 0.00 H +ATOM 2634 HW2 SOL 877 19.931 24.531 16.811 1.00 0.00 H +ATOM 2635 OW SOL 878 26.771 24.341 3.250 1.00 0.00 O +ATOM 2636 HW1 SOL 878 26.841 23.451 2.790 1.00 0.00 H +ATOM 2637 HW2 SOL 878 25.831 24.681 3.170 1.00 0.00 H +ATOM 2638 OW SOL 879 25.331 23.261 12.691 1.00 0.00 O +ATOM 2639 HW1 SOL 879 24.991 22.371 12.391 1.00 0.00 H +ATOM 2640 HW2 SOL 879 25.591 23.801 11.891 1.00 0.00 H +ATOM 2641 OW SOL 880 23.351 23.621 1.910 1.00 0.00 O +ATOM 2642 HW1 SOL 880 23.961 24.421 1.950 1.00 0.00 H +ATOM 2643 HW2 SOL 880 22.401 23.931 1.980 1.00 0.00 H +ATOM 2644 OW SOL 881 20.211 29.991 14.661 1.00 0.00 O +ATOM 2645 HW1 SOL 881 20.431 29.381 15.421 1.00 0.00 H +ATOM 2646 HW2 SOL 881 20.311 29.501 13.801 1.00 0.00 H +ATOM 2647 OW SOL 882 0.861 29.211 12.341 1.00 0.00 O +ATOM 2648 HW1 SOL 882 1.101 28.581 11.601 1.00 0.00 H +ATOM 2649 HW2 SOL 882 -0.039 29.611 12.161 1.00 0.00 H +ATOM 2650 OW SOL 883 19.451 31.201 10.221 1.00 0.00 O +ATOM 2651 HW1 SOL 883 19.401 31.191 11.221 1.00 0.00 H +ATOM 2652 HW2 SOL 883 18.621 30.791 9.841 1.00 0.00 H +ATOM 2653 OW SOL 884 27.651 19.481 1.330 1.00 0.00 O +ATOM 2654 HW1 SOL 884 28.161 19.491 0.470 1.00 0.00 H +ATOM 2655 HW2 SOL 884 28.211 19.061 2.040 1.00 0.00 H +ATOM 2656 OW SOL 885 0.191 27.891 6.720 1.00 0.00 O +ATOM 2657 HW1 SOL 885 0.791 27.081 6.740 1.00 0.00 H +ATOM 2658 HW2 SOL 885 0.591 28.581 6.120 1.00 0.00 H +ATOM 2659 OW SOL 886 21.251 21.881 7.200 1.00 0.00 O +ATOM 2660 HW1 SOL 886 20.461 22.391 6.860 1.00 0.00 H +ATOM 2661 HW2 SOL 886 21.161 21.731 8.180 1.00 0.00 H +ATOM 2662 OW SOL 887 26.841 28.641 13.721 1.00 0.00 O +ATOM 2663 HW1 SOL 887 27.241 28.631 12.801 1.00 0.00 H +ATOM 2664 HW2 SOL 887 26.941 29.561 14.121 1.00 0.00 H +ATOM 2665 OW SOL 888 27.781 27.721 2.910 1.00 0.00 O +ATOM 2666 HW1 SOL 888 28.411 28.101 2.230 1.00 0.00 H +ATOM 2667 HW2 SOL 888 28.181 26.891 3.300 1.00 0.00 H +ATOM 2668 OW SOL 889 22.341 0.271 14.901 1.00 0.00 O +ATOM 2669 HW1 SOL 889 22.211 1.201 14.561 1.00 0.00 H +ATOM 2670 HW2 SOL 889 21.501 -0.249 14.771 1.00 0.00 H +ATOM 2671 OW SOL 890 29.011 29.601 6.960 1.00 0.00 O +ATOM 2672 HW1 SOL 890 28.311 29.131 7.500 1.00 0.00 H +ATOM 2673 HW2 SOL 890 29.601 28.921 6.530 1.00 0.00 H +ATOM 2674 OW SOL 891 28.761 20.981 9.711 1.00 0.00 O +ATOM 2675 HW1 SOL 891 28.681 20.621 8.781 1.00 0.00 H +ATOM 2676 HW2 SOL 891 28.741 20.221 10.361 1.00 0.00 H +ATOM 2677 OW SOL 892 19.671 28.751 17.261 1.00 0.00 O +ATOM 2678 HW1 SOL 892 18.901 28.421 17.801 1.00 0.00 H +ATOM 2679 HW2 SOL 892 20.521 28.451 17.681 1.00 0.00 H +ATOM 2680 OW SOL 893 25.341 20.651 14.891 1.00 0.00 O +ATOM 2681 HW1 SOL 893 26.241 20.491 14.491 1.00 0.00 H +ATOM 2682 HW2 SOL 893 25.421 20.701 15.881 1.00 0.00 H +ATOM 2683 OW SOL 894 19.341 20.281 3.180 1.00 0.00 O +ATOM 2684 HW1 SOL 894 19.171 21.111 2.640 1.00 0.00 H +ATOM 2685 HW2 SOL 894 20.241 19.911 2.960 1.00 0.00 H +ATOM 2686 OW SOL 895 24.751 27.041 14.311 1.00 0.00 O +ATOM 2687 HW1 SOL 895 25.311 27.851 14.141 1.00 0.00 H +ATOM 2688 HW2 SOL 895 25.341 26.241 14.341 1.00 0.00 H +ATOM 2689 OW SOL 896 25.781 24.271 17.081 1.00 0.00 O +ATOM 2690 HW1 SOL 896 25.971 24.921 17.821 1.00 0.00 H +ATOM 2691 HW2 SOL 896 26.381 23.471 17.171 1.00 0.00 H +ATOM 2692 OW SOL 897 30.871 21.871 4.490 1.00 0.00 O +ATOM 2693 HW1 SOL 897 31.521 21.131 4.380 1.00 0.00 H +ATOM 2694 HW2 SOL 897 31.071 22.371 5.330 1.00 0.00 H +ATOM 2695 OW SOL 898 24.561 26.071 6.520 1.00 0.00 O +ATOM 2696 HW1 SOL 898 25.061 26.921 6.330 1.00 0.00 H +ATOM 2697 HW2 SOL 898 23.681 26.091 6.040 1.00 0.00 H +ATOM 2698 OW SOL 899 27.211 28.181 8.610 1.00 0.00 O +ATOM 2699 HW1 SOL 899 27.751 27.491 9.090 1.00 0.00 H +ATOM 2700 HW2 SOL 899 26.891 28.871 9.270 1.00 0.00 H +ATOM 2701 OW SOL 900 29.451 28.461 0.870 1.00 0.00 O +ATOM 2702 HW1 SOL 900 29.221 28.991 0.050 1.00 0.00 H +ATOM 2703 HW2 SOL 900 30.261 27.901 0.680 1.00 0.00 H +ATOM 2704 OW SOL 901 19.411 31.021 6.530 1.00 0.00 O +ATOM 2705 HW1 SOL 901 19.401 30.551 7.410 1.00 0.00 H +ATOM 2706 HW2 SOL 901 20.231 30.741 6.020 1.00 0.00 H +ATOM 2707 OW SOL 902 22.901 22.861 5.200 1.00 0.00 O +ATOM 2708 HW1 SOL 902 23.201 22.141 4.580 1.00 0.00 H +ATOM 2709 HW2 SOL 902 22.511 22.461 6.030 1.00 0.00 H +ATOM 2710 OW SOL 903 21.791 24.091 12.801 1.00 0.00 O +ATOM 2711 HW1 SOL 903 22.171 23.501 13.521 1.00 0.00 H +ATOM 2712 HW2 SOL 903 22.191 23.831 11.921 1.00 0.00 H +ATOM 2713 OW SOL 904 1.631 20.761 11.121 1.00 0.00 O +ATOM 2714 HW1 SOL 904 2.151 20.111 11.671 1.00 0.00 H +ATOM 2715 HW2 SOL 904 1.141 21.391 11.731 1.00 0.00 H +ATOM 2716 OW SOL 905 28.631 18.961 11.541 1.00 0.00 O +ATOM 2717 HW1 SOL 905 28.001 18.241 11.231 1.00 0.00 H +ATOM 2718 HW2 SOL 905 29.561 18.601 11.541 1.00 0.00 H +ATOM 2719 OW SOL 906 26.321 0.691 3.010 1.00 0.00 O +ATOM 2720 HW1 SOL 906 25.861 -0.179 3.180 1.00 0.00 H +ATOM 2721 HW2 SOL 906 27.231 0.661 3.420 1.00 0.00 H +ATOM 2722 OW SOL 907 0.911 19.141 1.680 1.00 0.00 O +ATOM 2723 HW1 SOL 907 1.261 18.731 0.840 1.00 0.00 H +ATOM 2724 HW2 SOL 907 0.011 18.761 1.880 1.00 0.00 H +ATOM 2725 OW SOL 908 0.391 23.151 6.910 1.00 0.00 O +ATOM 2726 HW1 SOL 908 -0.199 23.951 6.950 1.00 0.00 H +ATOM 2727 HW2 SOL 908 0.541 22.801 7.840 1.00 0.00 H +ATOM 2728 OW SOL 909 19.011 29.391 3.000 1.00 0.00 O +ATOM 2729 HW1 SOL 909 20.001 29.281 2.910 1.00 0.00 H +ATOM 2730 HW2 SOL 909 18.611 28.531 3.320 1.00 0.00 H +ATOM 2731 OW SOL 910 20.921 24.901 19.751 1.00 0.00 O +ATOM 2732 HW1 SOL 910 19.991 24.881 20.121 1.00 0.00 H +ATOM 2733 HW2 SOL 910 20.931 24.511 18.831 1.00 0.00 H +ATOM 2734 OW SOL 911 20.871 21.371 28.581 1.00 0.00 O +ATOM 2735 HW1 SOL 911 21.221 21.201 29.501 1.00 0.00 H +ATOM 2736 HW2 SOL 911 19.991 20.921 28.461 1.00 0.00 H +ATOM 2737 OW SOL 912 18.811 22.301 25.091 1.00 0.00 O +ATOM 2738 HW1 SOL 912 17.991 22.731 25.481 1.00 0.00 H +ATOM 2739 HW2 SOL 912 18.531 21.571 24.461 1.00 0.00 H +ATOM 2740 OW SOL 913 29.971 25.651 25.791 1.00 0.00 O +ATOM 2741 HW1 SOL 913 30.541 26.431 25.541 1.00 0.00 H +ATOM 2742 HW2 SOL 913 29.371 25.911 26.551 1.00 0.00 H +ATOM 2743 OW SOL 914 26.301 30.061 28.851 1.00 0.00 O +ATOM 2744 HW1 SOL 914 25.521 30.231 29.451 1.00 0.00 H +ATOM 2745 HW2 SOL 914 26.641 30.931 28.491 1.00 0.00 H +ATOM 2746 OW SOL 915 25.471 28.741 25.271 1.00 0.00 O +ATOM 2747 HW1 SOL 915 26.161 28.581 25.971 1.00 0.00 H +ATOM 2748 HW2 SOL 915 24.741 29.311 25.651 1.00 0.00 H +ATOM 2749 OW SOL 916 21.021 29.531 27.481 1.00 0.00 O +ATOM 2750 HW1 SOL 916 21.161 28.691 28.001 1.00 0.00 H +ATOM 2751 HW2 SOL 916 20.471 30.171 28.031 1.00 0.00 H +ATOM 2752 OW SOL 917 24.681 28.261 19.851 1.00 0.00 O +ATOM 2753 HW1 SOL 917 24.751 29.101 19.311 1.00 0.00 H +ATOM 2754 HW2 SOL 917 25.141 28.391 20.731 1.00 0.00 H +ATOM 2755 OW SOL 918 19.841 25.051 24.251 1.00 0.00 O +ATOM 2756 HW1 SOL 918 19.391 24.171 24.421 1.00 0.00 H +ATOM 2757 HW2 SOL 918 19.831 25.591 25.091 1.00 0.00 H +ATOM 2758 OW SOL 919 24.751 1.041 25.881 1.00 0.00 O +ATOM 2759 HW1 SOL 919 24.261 0.171 25.971 1.00 0.00 H +ATOM 2760 HW2 SOL 919 24.521 1.471 25.011 1.00 0.00 H +ATOM 2761 OW SOL 920 26.711 18.661 23.641 1.00 0.00 O +ATOM 2762 HW1 SOL 920 27.111 19.571 23.551 1.00 0.00 H +ATOM 2763 HW2 SOL 920 25.711 18.741 23.701 1.00 0.00 H +ATOM 2764 OW SOL 921 20.591 28.381 0.031 1.00 0.00 O +ATOM 2765 HW1 SOL 921 21.481 27.931 -0.109 1.00 0.00 H +ATOM 2766 HW2 SOL 921 19.861 27.731 -0.159 1.00 0.00 H +ATOM 2767 OW SOL 922 24.601 25.911 21.321 1.00 0.00 O +ATOM 2768 HW1 SOL 922 24.841 26.601 20.641 1.00 0.00 H +ATOM 2769 HW2 SOL 922 23.821 26.241 21.861 1.00 0.00 H +ATOM 2770 OW SOL 923 0.201 22.071 28.061 1.00 0.00 O +ATOM 2771 HW1 SOL 923 -0.659 21.571 27.931 1.00 0.00 H +ATOM 2772 HW2 SOL 923 0.821 21.531 28.621 1.00 0.00 H +ATOM 2773 OW SOL 924 29.031 25.631 22.911 1.00 0.00 O +ATOM 2774 HW1 SOL 924 29.291 25.591 23.871 1.00 0.00 H +ATOM 2775 HW2 SOL 924 28.181 25.121 22.771 1.00 0.00 H +ATOM 2776 OW SOL 925 19.381 26.731 26.511 1.00 0.00 O +ATOM 2777 HW1 SOL 925 20.371 26.611 26.601 1.00 0.00 H +ATOM 2778 HW2 SOL 925 19.141 27.681 26.721 1.00 0.00 H +ATOM 2779 OW SOL 926 27.271 22.101 20.571 1.00 0.00 O +ATOM 2780 HW1 SOL 926 27.861 22.731 20.081 1.00 0.00 H +ATOM 2781 HW2 SOL 926 27.461 21.161 20.281 1.00 0.00 H +ATOM 2782 OW SOL 927 24.121 20.581 27.471 1.00 0.00 O +ATOM 2783 HW1 SOL 927 24.071 20.531 28.471 1.00 0.00 H +ATOM 2784 HW2 SOL 927 24.141 21.541 27.181 1.00 0.00 H +ATOM 2785 OW SOL 928 21.831 28.051 21.041 1.00 0.00 O +ATOM 2786 HW1 SOL 928 22.651 28.441 20.621 1.00 0.00 H +ATOM 2787 HW2 SOL 928 21.561 27.231 20.551 1.00 0.00 H +ATOM 2788 OW SOL 929 22.441 25.621 23.421 1.00 0.00 O +ATOM 2789 HW1 SOL 929 22.891 24.721 23.391 1.00 0.00 H +ATOM 2790 HW2 SOL 929 21.501 25.511 23.751 1.00 0.00 H +ATOM 2791 OW SOL 930 24.761 19.841 19.791 1.00 0.00 O +ATOM 2792 HW1 SOL 930 25.741 19.621 19.861 1.00 0.00 H +ATOM 2793 HW2 SOL 930 24.451 19.671 18.861 1.00 0.00 H +ATOM 2794 OW SOL 931 0.901 24.521 1.721 1.00 0.00 O +ATOM 2795 HW1 SOL 931 1.181 24.091 2.571 1.00 0.00 H +ATOM 2796 HW2 SOL 931 1.151 25.481 1.731 1.00 0.00 H +ATOM 2797 OW SOL 932 27.841 23.651 27.611 1.00 0.00 O +ATOM 2798 HW1 SOL 932 27.591 23.561 26.651 1.00 0.00 H +ATOM 2799 HW2 SOL 932 28.321 22.831 27.921 1.00 0.00 H +ATOM 2800 OW SOL 933 24.011 19.261 23.741 1.00 0.00 O +ATOM 2801 HW1 SOL 933 23.201 19.271 24.321 1.00 0.00 H +ATOM 2802 HW2 SOL 933 24.041 20.091 23.191 1.00 0.00 H +ATOM 2803 OW SOL 934 21.591 18.971 20.331 1.00 0.00 O +ATOM 2804 HW1 SOL 934 22.081 19.811 20.121 1.00 0.00 H +ATOM 2805 HW2 SOL 934 22.211 18.321 20.781 1.00 0.00 H +ATOM 2806 OW SOL 935 27.971 20.981 23.421 1.00 0.00 O +ATOM 2807 HW1 SOL 935 27.491 21.391 22.641 1.00 0.00 H +ATOM 2808 HW2 SOL 935 28.961 20.961 23.231 1.00 0.00 H +ATOM 2809 OW SOL 936 23.211 30.141 26.031 1.00 0.00 O +ATOM 2810 HW1 SOL 936 22.501 29.871 26.681 1.00 0.00 H +ATOM 2811 HW2 SOL 936 22.951 29.861 25.101 1.00 0.00 H +ATOM 2812 OW SOL 937 28.941 24.111 18.781 1.00 0.00 O +ATOM 2813 HW1 SOL 937 28.531 24.931 18.391 1.00 0.00 H +ATOM 2814 HW2 SOL 937 29.581 24.371 19.511 1.00 0.00 H +ATOM 2815 OW SOL 938 27.281 23.161 25.041 1.00 0.00 O +ATOM 2816 HW1 SOL 938 26.961 23.881 24.421 1.00 0.00 H +ATOM 2817 HW2 SOL 938 27.521 22.351 24.511 1.00 0.00 H +ATOM 2818 OW SOL 939 28.791 19.011 26.151 1.00 0.00 O +ATOM 2819 HW1 SOL 939 28.071 19.061 25.461 1.00 0.00 H +ATOM 2820 HW2 SOL 939 28.551 18.321 26.841 1.00 0.00 H +ATOM 2821 OW SOL 940 1.291 24.371 19.401 1.00 0.00 O +ATOM 2822 HW1 SOL 940 0.751 24.161 20.211 1.00 0.00 H +ATOM 2823 HW2 SOL 940 2.201 23.961 19.491 1.00 0.00 H +ATOM 2824 OW SOL 941 23.891 21.181 21.901 1.00 0.00 O +ATOM 2825 HW1 SOL 941 24.161 20.591 21.151 1.00 0.00 H +ATOM 2826 HW2 SOL 941 23.891 22.131 21.591 1.00 0.00 H +ATOM 2827 OW SOL 942 25.671 29.121 22.301 1.00 0.00 O +ATOM 2828 HW1 SOL 942 25.531 29.191 23.291 1.00 0.00 H +ATOM 2829 HW2 SOL 942 26.511 28.611 22.121 1.00 0.00 H +ATOM 2830 OW SOL 943 22.721 26.751 31.131 1.00 0.00 O +ATOM 2831 HW1 SOL 943 23.581 26.871 31.631 1.00 0.00 H +ATOM 2832 HW2 SOL 943 22.301 25.881 31.401 1.00 0.00 H +ATOM 2833 OW SOL 944 0.131 22.481 0.011 1.00 0.00 O +ATOM 2834 HW1 SOL 944 0.341 23.221 0.651 1.00 0.00 H +ATOM 2835 HW2 SOL 944 -0.759 22.651 -0.419 1.00 0.00 H +ATOM 2836 OW SOL 945 22.291 29.621 23.631 1.00 0.00 O +ATOM 2837 HW1 SOL 945 22.221 30.451 23.071 1.00 0.00 H +ATOM 2838 HW2 SOL 945 22.331 28.821 23.031 1.00 0.00 H +ATOM 2839 OW SOL 946 24.281 23.991 27.271 1.00 0.00 O +ATOM 2840 HW1 SOL 946 24.401 24.651 26.531 1.00 0.00 H +ATOM 2841 HW2 SOL 946 24.741 24.331 28.101 1.00 0.00 H +ATOM 2842 OW SOL 947 24.351 27.321 28.911 1.00 0.00 O +ATOM 2843 HW1 SOL 947 24.791 28.211 28.821 1.00 0.00 H +ATOM 2844 HW2 SOL 947 23.721 27.321 29.681 1.00 0.00 H +ATOM 2845 OW SOL 948 0.991 27.241 29.071 1.00 0.00 O +ATOM 2846 HW1 SOL 948 0.241 27.241 28.411 1.00 0.00 H +ATOM 2847 HW2 SOL 948 1.361 26.321 29.161 1.00 0.00 H +ATOM 2848 OW SOL 949 30.711 23.871 21.371 1.00 0.00 O +ATOM 2849 HW1 SOL 949 30.841 23.031 21.911 1.00 0.00 H +ATOM 2850 HW2 SOL 949 30.421 24.611 21.971 1.00 0.00 H +ATOM 2851 OW SOL 950 21.691 20.751 30.931 1.00 0.00 O +ATOM 2852 HW1 SOL 950 21.461 21.121 31.831 1.00 0.00 H +ATOM 2853 HW2 SOL 950 21.391 19.801 30.871 1.00 0.00 H +ATOM 2854 OW SOL 951 18.991 0.491 0.211 1.00 0.00 O +ATOM 2855 HW1 SOL 951 19.521 0.001 0.891 1.00 0.00 H +ATOM 2856 HW2 SOL 951 19.211 1.471 0.261 1.00 0.00 H +ATOM 2857 OW SOL 952 25.941 24.961 29.261 1.00 0.00 O +ATOM 2858 HW1 SOL 952 26.531 24.701 28.501 1.00 0.00 H +ATOM 2859 HW2 SOL 952 25.661 25.921 29.151 1.00 0.00 H +ATOM 2860 OW SOL 953 21.691 19.251 24.801 1.00 0.00 O +ATOM 2861 HW1 SOL 953 21.581 20.191 25.131 1.00 0.00 H +ATOM 2862 HW2 SOL 953 21.641 18.621 25.571 1.00 0.00 H +ATOM 2863 OW SOL 954 28.851 26.281 28.281 1.00 0.00 O +ATOM 2864 HW1 SOL 954 29.001 26.491 29.241 1.00 0.00 H +ATOM 2865 HW2 SOL 954 28.551 25.331 28.191 1.00 0.00 H +ATOM 2866 OW SOL 955 0.421 27.001 19.041 1.00 0.00 O +ATOM 2867 HW1 SOL 955 0.761 26.071 19.191 1.00 0.00 H +ATOM 2868 HW2 SOL 955 0.601 27.271 18.091 1.00 0.00 H +ATOM 2869 OW SOL 956 21.811 26.721 28.111 1.00 0.00 O +ATOM 2870 HW1 SOL 956 22.741 27.081 28.161 1.00 0.00 H +ATOM 2871 HW2 SOL 956 21.751 25.871 28.631 1.00 0.00 H +ATOM 2872 OW SOL 957 22.011 23.711 28.681 1.00 0.00 O +ATOM 2873 HW1 SOL 957 21.491 22.881 28.511 1.00 0.00 H +ATOM 2874 HW2 SOL 957 22.781 23.761 28.041 1.00 0.00 H +ATOM 2875 OW SOL 958 28.641 26.581 31.001 1.00 0.00 O +ATOM 2876 HW1 SOL 958 29.051 26.261 31.861 1.00 0.00 H +ATOM 2877 HW2 SOL 958 27.681 26.311 30.971 1.00 0.00 H +ATOM 2878 OW SOL 959 19.021 24.061 29.761 1.00 0.00 O +ATOM 2879 HW1 SOL 959 19.871 23.731 29.351 1.00 0.00 H +ATOM 2880 HW2 SOL 959 19.151 24.211 30.741 1.00 0.00 H +ATOM 2881 OW SOL 960 26.771 24.341 21.871 1.00 0.00 O +ATOM 2882 HW1 SOL 960 26.841 23.451 21.411 1.00 0.00 H +ATOM 2883 HW2 SOL 960 25.831 24.681 21.791 1.00 0.00 H +ATOM 2884 OW SOL 961 25.331 23.261 0.081 1.00 0.00 O +ATOM 2885 HW1 SOL 961 24.991 22.371 -0.219 1.00 0.00 H +ATOM 2886 HW2 SOL 961 25.591 23.801 -0.719 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0.00 H +ATOM 2905 OW SOL 968 27.781 27.721 21.531 1.00 0.00 O +ATOM 2906 HW1 SOL 968 28.411 28.101 20.851 1.00 0.00 H +ATOM 2907 HW2 SOL 968 28.181 26.891 21.921 1.00 0.00 H +ATOM 2908 OW SOL 969 29.011 29.601 25.581 1.00 0.00 O +ATOM 2909 HW1 SOL 969 28.311 29.131 26.121 1.00 0.00 H +ATOM 2910 HW2 SOL 969 29.601 28.921 25.151 1.00 0.00 H +ATOM 2911 OW SOL 970 28.761 20.981 28.331 1.00 0.00 O +ATOM 2912 HW1 SOL 970 28.681 20.621 27.401 1.00 0.00 H +ATOM 2913 HW2 SOL 970 28.741 20.221 28.981 1.00 0.00 H +ATOM 2914 OW SOL 971 19.371 22.071 18.951 1.00 0.00 O +ATOM 2915 HW1 SOL 971 18.451 21.791 18.661 1.00 0.00 H +ATOM 2916 HW2 SOL 971 19.681 22.841 18.391 1.00 0.00 H +ATOM 2917 OW SOL 972 19.341 20.281 21.801 1.00 0.00 O +ATOM 2918 HW1 SOL 972 19.171 21.111 21.261 1.00 0.00 H +ATOM 2919 HW2 SOL 972 20.241 19.911 21.581 1.00 0.00 H +ATOM 2920 OW SOL 973 30.871 21.871 23.111 1.00 0.00 O +ATOM 2921 HW1 SOL 973 31.521 21.131 23.001 1.00 0.00 H +ATOM 2922 HW2 SOL 973 31.071 22.371 23.951 1.00 0.00 H +ATOM 2923 OW SOL 974 24.561 26.071 25.141 1.00 0.00 O +ATOM 2924 HW1 SOL 974 25.061 26.921 24.951 1.00 0.00 H +ATOM 2925 HW2 SOL 974 23.681 26.091 24.661 1.00 0.00 H +ATOM 2926 OW SOL 975 27.211 28.181 27.231 1.00 0.00 O +ATOM 2927 HW1 SOL 975 27.751 27.491 27.711 1.00 0.00 H +ATOM 2928 HW2 SOL 975 26.891 28.871 27.891 1.00 0.00 H +ATOM 2929 OW SOL 976 29.451 28.461 19.491 1.00 0.00 O +ATOM 2930 HW1 SOL 976 29.221 28.991 18.671 1.00 0.00 H +ATOM 2931 HW2 SOL 976 30.261 27.901 19.301 1.00 0.00 H +ATOM 2932 OW SOL 977 19.411 31.021 25.151 1.00 0.00 O +ATOM 2933 HW1 SOL 977 19.401 30.551 26.031 1.00 0.00 H +ATOM 2934 HW2 SOL 977 20.231 30.741 24.641 1.00 0.00 H +ATOM 2935 OW SOL 978 22.901 22.861 23.821 1.00 0.00 O +ATOM 2936 HW1 SOL 978 23.201 22.141 23.201 1.00 0.00 H +ATOM 2937 HW2 SOL 978 22.511 22.461 24.651 1.00 0.00 H +ATOM 2938 OW SOL 979 1.631 20.761 29.741 1.00 0.00 O +ATOM 2939 HW1 SOL 979 2.151 20.111 30.291 1.00 0.00 H +ATOM 2940 HW2 SOL 979 1.141 21.391 30.351 1.00 0.00 H +ATOM 2941 OW SOL 980 28.631 18.961 30.161 1.00 0.00 O +ATOM 2942 HW1 SOL 980 28.001 18.241 29.851 1.00 0.00 H +ATOM 2943 HW2 SOL 980 29.561 18.601 30.161 1.00 0.00 H +ATOM 2944 OW SOL 981 26.321 0.691 21.631 1.00 0.00 O +ATOM 2945 HW1 SOL 981 25.861 -0.179 21.801 1.00 0.00 H +ATOM 2946 HW2 SOL 981 27.231 0.661 22.041 1.00 0.00 H +ATOM 2947 OW SOL 982 0.911 19.141 20.301 1.00 0.00 O +ATOM 2948 HW1 SOL 982 1.261 18.731 19.461 1.00 0.00 H +ATOM 2949 HW2 SOL 982 0.011 18.761 20.501 1.00 0.00 H +ATOM 2950 OW SOL 983 0.391 23.151 25.531 1.00 0.00 O +ATOM 2951 HW1 SOL 983 -0.199 23.951 25.571 1.00 0.00 H +ATOM 2952 HW2 SOL 983 0.541 22.801 26.461 1.00 0.00 H +ATOM 2953 OW SOL 984 19.011 29.391 21.621 1.00 0.00 O +ATOM 2954 HW1 SOL 984 20.001 29.281 21.531 1.00 0.00 H +ATOM 2955 HW2 SOL 984 18.611 28.531 21.941 1.00 0.00 H +TER +ENDMDL diff --git a/examples/latte_interface/bomd/input.in b/examples/latte_interface/bomd/input.in new file mode 100644 index 00000000..c31fc353 --- /dev/null +++ b/examples/latte_interface/bomd/input.in @@ -0,0 +1,25 @@ +#Input file for SEDACS + +Verbosity= True +Threshold= 1.0E-7 +#CoordsFile= coords_1299.pdb +#CoordsFile= algo.xyz +#CoordsFile= coords_2955.pdb +CoordsFile= coords_100.pdb +#CoordsFile= water_128.xyz +GraphThreshold= 0.01 +MaxDeg= 500 #Max graph degree +Rcut= 3.0 #Radius cutoff +PartitionType= Metis +#PartitionType= Regular +#PartitionType= MinCut +NumParts= 1 +SCFTol= 1.0E-4 +Overlap= True +ElectronicTemperature= 1000 +MuCalculationType= #FromParts, Dynamical, None +Orbitals= {"H":1,"O":4} #This has to be know for each engine +NumAdaptiveIter= 100 #Number of graph adaptive iterations +Engine= {"Name":"LATTE","InterfaceType":"Module","Path":"/home/cnegre/sedacs-Qi/proxies/python/","Executable":"/home/cnegre/","RhoSolverMethod":"Diag","Accelerator":"No","AcceleratorPath":"/home/finkeljo/vescratch/sedacs-gpmdsp2/src/sedacs/gpu/nvda"} #The name of the external code +#Engine= {"Name":"ProxyAFortran","InterfaceType":"Module","Path":"/home/cnegre/sedacs-Qi/proxies/fortran/","Executable":"/home/cnegre/"} #The name of the external code + diff --git a/examples/latte_interface/bomd/latte.in b/examples/latte_interface/bomd/latte.in new file mode 100644 index 00000000..4a5a59a2 --- /dev/null +++ b/examples/latte_interface/bomd/latte.in @@ -0,0 +1,79 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it's present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= '../../../parameters/latte/TBparam/' + KBT= 0.0 + VERBOSE= 3 + ENTROPYKIND= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-5 + PBCON= 1 + MAXSCF= 1 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.1 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-5 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 1000 + RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001 + SKIN= 1.0 + CHARGE= 0 + XBO= 0 + XBODISON= 0 + XBODISORDER= 5 + KON= 0 + DOKERNEL= F + KERNELSCHEME= 2 + NORECS= 3 + SAVEKERNEL= T + READKERNEL= F + DOKERNEL= F + KBT= 0.086 +} + +#Controls for QMD (if using lammps MAXITER must be set to -1) +MDCONTROL{ + MAXITER= -1 + WRTFREQ= 1 + RSFREQ= 100000 + RSLEVEL= 0 +} + +MIXER{ + MixerType= Linear + Verbose= 3 + MPulay= 10 + MixCoeff= 0.25 + MixerON= T + } + + SP2{ + MDim= -1 + MinSP2Iter= 10 + MaxSP2Iter= 100 + Verbose= 10 + NumThresh= 1.0e-5 + SP2Tol= 1.0E-006 + SP2Conv= REL + Flavor= Alg2 + BMLType= Dense + } + + ZSP{ + MDim= -1 + Verbose= 10 + NumthreshI= 1.0e-8 + NumthreshF= 1.0e-5 + BMLType= Dense + ZSP= F + } + diff --git a/examples/latte_interface/bomd/main.py b/examples/latte_interface/bomd/main.py new file mode 100644 index 00000000..3406ec2e --- /dev/null +++ b/examples/latte_interface/bomd/main.py @@ -0,0 +1,295 @@ +""" +main.py +==================================== +This script runs a Born-Oppenheimer molecular dynamics (BOMD) simulation using the LATTE interface through SEDACS package. +User can enalbe shadow molecular dynamics simulation by setting the shadow_md flag to 1. + +""" + +import sys +import argparse +import math +import torch +import numpy as np +import gc + +torch.set_default_dtype(torch.float64) + +from sedacs.driver.init import init, available_device +from sedacs.driver.graph_adaptive_scf import get_adaptiveSCFDM +from sedacs.driver.graph_adaptive_sp_energy_forces import get_adaptive_sp_energy_forces +from sedacs.file_io import read_latte_tbparams +from sedacs.periodic_table import PeriodicTable +from mpi4py import MPI +from sedacs.system import build_nlist +from sedacs.graph import get_initial_graph + +#### +# Global Constants +# Coversion factor from mass*velocity^2 to kinetic energy +MVV2KE = 166.0538782 / 1.602176487 +# Conversion factor from kinetic energy to temperature +KE2T = 1.0 / 0.000086173435 +# Conversion factor from force to velocity +F2V = 0.01602176487 / 1.660548782 + + +def main(args): + """! main program""" + # Set random seed + torch.manual_seed(137) + np.random.seed(137) + # Set numpy printing threshold + np.set_printoptions(threshold=sys.maxsize) + # Initialize sedacs parameters + sdc, eng, comm, rank, numranks, sy, hindex, graphNL, nl, nlTrX, nlTrY, nlTrZ = init( + args + ) + if rank == 0: + # Open files to write down information during MD simulation + MD_xyz = open("MD.xyz", "w") + Energy_dat = open("Energy.dat", "w") + # Set verbosity + sdc.verb = False + # Chemical potential + mu = args.mu + # Number of timesteps + MD_Iter = args.md_iter + # Size of the timestep + dt = args.dt + # System temperature + Temperature = args.temp + # If we want to run shadow md + shadow_md = args.shadow_md + # Initialize periodic table + pt = PeriodicTable() + # Get the atomic symbols for each atom in the system + element_type = np.array(sy.symbols)[sy.types] + # Load the LATTE tight-binding parameters + latte_tbparams = read_latte_tbparams( + "../../../parameters/latte/TBparam/electrons.dat" + ) + # Get the Hubbard U values for each atom in the system + Hubbard_U = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] + Hubbard_U = np.array(Hubbard_U)[sy.types] + # Get the atomic masses for each atom in the system + Mnuc = [pt.mass[pt.get_atomic_number(symbol)] for symbol in sy.symbols] + Mnuc = np.array(Mnuc)[sy.types] + # Convert the hubbard u and atomic masses to a tensor + Hubbard_U = torch.tensor(Hubbard_U) + Mnuc = torch.tensor(Mnuc) + # Read the box size as a tensor + LBox = torch.tensor( + [sy.latticeVectors[0][0], sy.latticeVectors[1][1], sy.latticeVectors[2][2]] + ) + # Read the coordinates as tensors + coords = torch.tensor(sy.coords) + + # Perform a graph-adaptive calculation of the charges with SCF cycles + graphDH, sy.charges, mu, parts, subSysOnRank = get_adaptiveSCFDM( + sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu + ) + # Perform a single-point graph-adaptive calculation of the energy and forces + graphDH, charges, EPOT, FTOT, mu, parts, subSysOnRank = ( + get_adaptive_sp_energy_forces( + sdc, eng, comm, rank, numranks, sy, hindex, graphDH, mu + ) + ) + # Convert the charges to a tensor + q = torch.tensor(sy.charges) + # Read the number of atoms + Nr_atoms = sy.nats + # Convert the potential energy and forces to tensors + EPOT = torch.tensor(EPOT) + FTOT = torch.tensor(FTOT) + + # Initial BC for n, using the net Mulliken occupation per atom as extended electronic degrees of freedom + n = q + n_0 = q + n_1 = q + n_2 = q + n_3 = q + n_4 = q + n_5 = q + n_6 = q # Set all "old" n-vectors to the same at t = t0 + # Coefficients for modified Verlet integration + C0 = -14 + C1 = 36 + C2 = -27 + C3 = -2 + C4 = 12 + C5 = -6 + C6 = 1 + kappa = 1.84 + alpha = 0.0055 + + # Initialize velocities + V = torch.sqrt(Temperature / KE2T / MVV2KE / Mnuc).unsqueeze(1) * torch.randn_like( + coords + ) + # Compute and remvoe center of mass velocity + COM_V = torch.sum(V.T * Mnuc, axis=1) / Mnuc.sum() + V = V - COM_V + + # Record unwrapped coordsinates + unwrap_coords = coords.clone().detach().double() + + # MAIN MD LOOP {dR2(0)/dt2: V(0)->V(1/2); dn2(0)/dt2: n(0)->n(1); V(1/2): R(0)->R(1); dR2(1)/dt2: V(1/2)->V(1)} + for MD_step in range(MD_Iter): + # Calculate kinetic energy from particle velocities + EKIN = torch.sum(0.5 * MVV2KE * torch.dot(Mnuc, torch.sum(V**2, dim=1))) + # Calculate temperature from kinetic energy + Temperature = (2.0 / 3.0) * KE2T * EKIN / Nr_atoms + # Calculate the total energy from kinetic and potential energy + ETOT = EKIN.item() + EPOT + # Current time + Time = (MD_step) * dt + print( + f"Time = {Time:<16.8f} Etotal = {ETOT:<16.8f} Temperature = {Temperature:<16.8f}" + ) + + # dR2(0)/dt2: V(0)->V(1/2) + V = V + 0.5 * dt * F2V * FTOT / Mnuc.unsqueeze(1) # - 0.2 * V + if rank == 0: + # Here we record the time, temperature, and charges. Note that the last term, q, would be constant if not solving exact charges during MD + with torch.no_grad(): + Energy_dat.write( + f"{Time/1000:<16.8f} {ETOT:<16.16f} {Temperature:<16.8f} {EKIN.item():<16.16f} {EPOT.item():<16.16f}\n" + ) + + # Here we dump the MD trajectory + if (Time % 50) == 49: + # MD_xyz.write(f'## MD_step= {MD_step}\n') + MD_xyz.write(f"{Nr_atoms}\n\n") + for I in range(Nr_atoms): + MD_xyz.write( + f"{element_type[I].item()} {sy.coords[I, 0].item()} {sy.coords[I, 1].item()} {sy.coords[I, 2].item()} {sy.charges[I]}\n" + ) + MD_xyz.flush() + Energy_dat.flush() + + if numranks > 1 and (Time % 10) == 9: + coords_sum = torch.zeros_like(coords) + comm.Allreduce(coords, coords_sum, op=MPI.SUM) + coords = coords_sum / numranks + + # Propagating charge vector n for a better initial guess + # Or Propagating charge vector for shadow MD + n = ( + 2 * n_0 + - n_1 + + 0.8 * kappa * (q - n_0) + + alpha + * ( + C0 * n_0 + + C1 * n_1 + + C2 * n_2 + + C3 * n_3 + + C4 * n_4 + + C5 * n_5 + + C6 * n_6 + ) + ) + # breakpoint() + n_6 = n_5 + n_5 = n_4 + n_4 = n_3 + n_3 = n_2 + n_2 = n_1 + n_1 = n_0 + n_0 = n + sy.charges = n.numpy() + + # Update positions with full Verlet step for R + disp = dt * V + coords = coords + disp + with torch.no_grad(): + unwrap_coords = unwrap_coords + disp + # Reset coordinates within the periodic box + coords = coords - LBox * torch.floor(coords / LBox) + # Update sy.coords in the system object + sy.coords = coords.numpy() + # Update neighbor list + nl, nlTrX, nlTrY, nlTrZ = build_nlist( + sy.coords, + sy.latticeVectors, + sdc.rcut, + api="old", + rank=rank, + numranks=numranks, + verb=False, + ) + comm.Barrier() + # Create initial graph based on distances + if rank == 0: + graphNL = get_initial_graph(sy.coords, nl, sdc.rcut, sdc.maxDeg) + graphNL = comm.bcast(graphNL, root=0) + if not shadow_md: + # Perform a graph-adaptive calculation of the charges with SCF cycles + graphDH, sy.charges, mu, parts, subSysOnRank = get_adaptiveSCFDM( + sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu + ) + # Perform a single-point graph-adaptive calculation of the energy and forces + graphDH, sy.charges, EPOT, FTOT, mu, parts, subSysOnRank = ( + get_adaptive_sp_energy_forces( + sdc, + eng, + comm, + rank, + numranks, + sy, + hindex, + graphDH, + mu, + shadow_md=shadow_md, + ) + ) + q = torch.tensor(sy.charges) + # Convert the energy and forces to tensors + EPOT = torch.tensor(EPOT) + FTOT = torch.tensor(FTOT) + + # dR2(1)/dt2: V(1/2)->V(1) + V = V + 0.5 * dt * F2V * FTOT / Mnuc.unsqueeze(1) + + MD_xyz.close() + Energy_dat.close() + + +if __name__ == "__main__": + # Pass arguments from command line + parser = argparse.ArgumentParser( + description="Regular Born-Oppenheimer MD with sedacs" + ) + parser.add_argument( + "--use-torch", help="Use pytorch", required=False, action="store_true" + ) + parser.add_argument( + "--input-file", + help="Specify input file", + required=False, + type=str, + default="input.in", + ) + parser.add_argument( + "--md_iter", type=int, default=100000, help="Number of timesteps" + ) + parser.add_argument("--dt", type=float, default=0.5, help="Timestep size (fs)") + parser.add_argument( + "--temp", type=float, default=0.0, help="Initial system temperature (K)" + ) + parser.add_argument( + "--mu", type=float, default=0.0, help="Initial Chemical potential (eV)" + ) + parser.add_argument( + "--shadow_md", + type=int, + default=1, + help="Set to 1/0 to enable/disable shadow MD", + ) + args = parser.parse_args() + if args.use_torch: + args.device = available_device() + + print("Start running MD......") + main(args) diff --git a/examples/latte_interface/bomd/vars b/examples/latte_interface/bomd/vars new file mode 100644 index 00000000..19f6f3f4 --- /dev/null +++ b/examples/latte_interface/bomd/vars @@ -0,0 +1,20 @@ +#!/bin/bash +THIS_PATH=`pwd` +export PYTHONPATH="" +MOD_PATH1=$THIS_PATH/../../../src/ +MOD_PATH2=$THIS_PATH/../../../src/sedacs/driver +PROXYA_FORTRAN_PATH=$THIS_PATH/../../../proxies/fortran/build/ +PROXYA_PYTHON_FILES=$THIS_PATH/../../../proxies/python/ +PROXYA_PYTHON_FOLDER=$THIS_PATH/../../../ +PROGRESS_PATH=$HOME/qmd-progress/install/lib64/ +BML_PATH=$HOME/bml/install/lib64/ +export PROXYA_FORTRAN_PATH=$PROXYA_FORTRAN_PATH +export PROXYA_PYTHON_PATH=$PROXYA_PYTHON_PATH +export PYTHONPATH=$PYTHONPATH:$MOD_PATH1:$MOD_PATH2:$PROGRESS_PATH:$BML_PATH:$PROXYA_PYTHON_FOLDER:$PROXYA_PYTHON_FILES:$PROXYA_FORTRAN_PATH +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$PROGRESS_PATH:$BML_PATH +export PYTHONWARNINGS="ignore:Unverified HTTPS request" + +GPU_PATH=$THIS_PATH/../../../src/sedacs/gpu +echo $GPU_PATH +export PYTHONPATH=$PYTHONPATH:$GPU_PATH + diff --git a/examples/latte_interface/bomd/water_128.xyz b/examples/latte_interface/bomd/water_128.xyz new file mode 100644 index 00000000..ddf850a9 --- /dev/null +++ b/examples/latte_interface/bomd/water_128.xyz @@ -0,0 +1,386 @@ +384 +Lattice="15.66 0.0 0.0 0.0 15.66 0.0 0.0 0.0 15.66" +H 1.4821741580963135 14.427353858947754 2.953700065612793 +O 1.6885966062545776 15.210265159606934 2.3970494270324707 +H 2.3674094676971436 14.887577056884766 1.7750413417816162 +H 1.725602626800537 1.2087194919586182 10.28447151184082 +O 1.457163691520691 0.2813889980316162 10.563945770263672 +H 1.375484585762024 0.24449187517166138 11.546887397766113 +H 12.558568954467773 14.682812690734863 9.085963249206543 +O 13.374778747558594 15.202472686767578 8.868748664855957 +H 14.192708969116211 14.738236427307129 9.219833374023438 +H 6.220971584320068 10.90986442565918 3.922910690307617 +O 5.395566463470459 11.367801666259766 3.851719856262207 +H 5.097456455230713 11.388015747070312 2.87663197517395 +H 13.928208351135254 6.038353443145752 1.3187469244003296 +O 14.39126968383789 6.452458381652832 0.5244671106338501 +H 14.677336692810059 5.6653947830200195 15.641419410705566 +H 11.000219345092773 1.4569547176361084 0.45885026454925537 +O 11.63747501373291 2.104846715927124 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12.011418342590332 6.053420543670654 7.622436046600342 +H 11.807604789733887 6.768427848815918 7.026505947113037 +H 0.804131269454956 13.10036849975586 4.533726215362549 +O 1.1628715991973877 12.663919448852539 3.6855170726776123 +H 1.7346456050872803 11.923086166381836 3.9333012104034424 +H 9.218413352966309 1.9028451442718506 10.826943397521973 +O 8.582201957702637 1.300583004951477 11.322752952575684 +H 9.201321601867676 0.7191085815429688 11.809184074401855 +H 3.442178726196289 14.570088386535645 13.23493766784668 +O 2.64837646484375 14.339696884155273 13.757745742797852 +H 2.056213617324829 15.07002067565918 13.468094825744629 +H 6.184440612792969 8.607916831970215 14.012269973754883 +O 5.613175392150879 8.24959659576416 13.366471290588379 +H 5.421210289001465 8.999065399169922 12.734549522399902 +H 14.156079292297363 10.09754753112793 6.937656879425049 +O 14.381294250488281 10.39493465423584 7.833716869354248 +H 15.031318664550781 11.204416275024414 7.830630302429199 +H 9.186308860778809 5.373661041259766 9.201058387756348 +O 9.884927749633789 4.853215217590332 8.791373252868652 +H 9.495500564575195 4.389050006866455 7.994511127471924 +H 7.909711837768555 0.8771836757659912 10.073674201965332 +O 7.3992815017700195 0.40500327944755554 9.375271797180176 +H 8.047890663146973 0.01646227203309536 8.824193954467773 +H 4.144155025482178 7.798429012298584 11.0037202835083 +O 3.6634180545806885 7.110377311706543 10.5337553024292 +H 3.0318245887756348 7.595344543457031 9.977286338806152 +H 11.543298721313477 12.845231056213379 9.526606559753418 +O 11.121271133422852 13.702033042907715 9.871810913085938 +H 10.621376991271973 13.381515502929688 10.645342826843262 +H 7.287951469421387 15.405527114868164 1.4838590621948242 +O 8.058247566223145 15.133753776550293 2.1102092266082764 +H 7.733454704284668 15.314888954162598 3.0118229389190674 +H 5.935088634490967 7.812267303466797 7.968081951141357 +O 6.042677879333496 6.951498031616211 8.45356559753418 +H 5.2108025550842285 6.850614070892334 8.959635734558105 +H 15.26892375946045 9.244001388549805 8.84305191040039 +O 0.033080607652664185 8.36771297454834 9.159706115722656 +H 0.16065479815006256 8.65696907043457 10.071883201599121 +H 15.44448471069336 7.283434867858887 2.2880680561065674 +O 0.4308568835258484 7.290805816650391 2.960726737976074 +H 0.8542476892471313 6.4178080558776855 2.8072118759155273 +H 6.653284549713135 3.0818610191345215 2.4921748638153076 +O 7.361125946044922 3.674710988998413 2.2265164852142334 +H 7.656304359436035 3.247504234313965 1.4033161401748657 +H 13.179733276367188 15.35033893585205 1.7865592241287231 +O 13.136012077331543 0.4361955523490906 2.404041290283203 +H 13.092921257019043 15.597688674926758 3.281696081161499 +H 3.2176342010498047 10.340422630310059 5.482553958892822 +O 2.859381914138794 10.761625289916992 4.600158214569092 +H 3.671846389770508 10.996495246887207 4.227005958557129 +H 9.0103178024292 14.254643440246582 7.299729824066162 +O 9.379074096679688 15.032605171203613 7.842066287994385 +H 9.993480682373047 14.663202285766602 8.487648963928223 +H 1.057732105255127 10.423288345336914 0.49331533908843994 +O 0.2989242374897003 10.900001525878906 0.0640338882803917 +H 15.468161582946777 10.141322135925293 15.32434368133545 +H 0.5501918792724609 13.092039108276367 7.281371593475342 +O 0.34184548258781433 12.450984001159668 7.994649887084961 +H 0.06924410164356232 13.057560920715332 8.765048027038574 +H 9.83470630645752 4.528668403625488 3.769052028656006 +O 9.009892463684082 4.8917107582092285 4.168781280517578 +H 8.33976936340332 4.487730026245117 3.5564870834350586 diff --git a/examples/latte_interface/scf_energy_forces/coords_100.pdb b/examples/latte_interface/scf_energy_forces/coords_100.pdb new file mode 100644 index 00000000..63234eda --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/coords_100.pdb @@ -0,0 +1,306 @@ +REMARK Generated by PROGRESS library +TITLE coords_100.pdb +CRYST1 15.459 15.459 15.459 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H MOL 1 0.024 -0.035 0.000 0.00 0.00 H +ATOM 2 O MOL 1 0.965 0.020 0.000 0.00 0.00 O +ATOM 3 H MOL 1 1.141 -0.907 0.000 0.00 0.00 H +ATOM 4 H MOL 1 1.462 1.513 1.709 0.00 0.00 H +ATOM 5 O MOL 1 2.404 1.568 1.709 0.00 0.00 O +ATOM 6 H MOL 1 2.579 0.641 1.709 0.00 0.00 H +ATOM 7 H MOL 1 2.820 2.865 3.165 0.00 0.00 H +ATOM 8 O MOL 1 3.761 2.919 3.165 0.00 0.00 O +ATOM 9 H MOL 1 3.937 1.993 3.165 0.00 0.00 H +ATOM 10 H MOL 1 4.153 4.495 4.880 0.00 0.00 H +ATOM 11 O MOL 1 5.095 4.549 4.880 0.00 0.00 O +ATOM 12 H MOL 1 5.270 3.623 4.880 0.00 0.00 H +ATOM 13 H MOL 1 6.507 6.886 7.361 0.00 0.00 H +ATOM 14 O MOL 1 7.449 6.940 7.361 0.00 0.00 O +ATOM 15 H MOL 1 7.624 6.013 7.361 0.00 0.00 H +ATOM 16 H MOL 1 8.157 8.371 9.279 0.00 0.00 H +ATOM 17 O MOL 1 9.098 8.425 9.279 0.00 0.00 O +ATOM 18 H MOL 1 9.273 7.498 9.279 0.00 0.00 H +ATOM 19 H MOL 1 9.844 10.492 11.575 0.00 0.00 H +ATOM 20 O MOL 1 10.786 10.546 11.575 0.00 0.00 O +ATOM 21 H MOL 1 10.961 9.619 11.575 0.00 0.00 H +ATOM 22 H MOL 1 13.862 1.975 4.386 0.00 0.00 H +ATOM 23 O MOL 1 14.804 2.029 4.386 0.00 0.00 O +ATOM 24 H MOL 1 14.979 1.102 4.386 0.00 0.00 H +ATOM 25 H MOL 1 6.255 9.846 11.439 0.00 0.00 H +ATOM 26 O MOL 1 7.196 9.900 11.439 0.00 0.00 O +ATOM 27 H MOL 1 7.371 8.973 11.439 0.00 0.00 H +ATOM 28 H MOL 1 0.905 3.897 6.882 0.00 0.00 H +ATOM 29 O MOL 1 1.846 3.951 6.882 0.00 0.00 O +ATOM 30 H MOL 1 2.021 3.024 6.882 0.00 0.00 H +ATOM 31 H MOL 1 11.955 14.153 5.458 0.00 0.00 H +ATOM 32 O MOL 1 12.896 14.207 5.458 0.00 0.00 O +ATOM 33 H MOL 1 13.072 13.281 5.458 0.00 0.00 H +ATOM 34 H MOL 1 9.388 13.982 6.497 0.00 0.00 H +ATOM 35 O MOL 1 10.330 14.036 6.497 0.00 0.00 O +ATOM 36 H MOL 1 10.505 13.110 6.497 0.00 0.00 H +ATOM 37 H MOL 1 9.916 3.729 8.798 0.00 0.00 H +ATOM 38 O MOL 1 10.857 3.783 8.798 0.00 0.00 O +ATOM 39 H MOL 1 11.033 2.857 8.798 0.00 0.00 H +ATOM 40 H MOL 1 1.645 10.849 1.718 0.00 0.00 H +ATOM 41 O MOL 1 2.586 10.904 1.718 0.00 0.00 O +ATOM 42 H MOL 1 2.761 9.977 1.718 0.00 0.00 H +ATOM 43 H MOL 1 13.668 5.798 2.502 0.00 0.00 H +ATOM 44 O MOL 1 14.610 5.852 2.502 0.00 0.00 O +ATOM 45 H MOL 1 14.785 4.925 2.502 0.00 0.00 H +ATOM 46 H MOL 1 0.434 8.566 11.170 0.00 0.00 H +ATOM 47 O MOL 1 1.376 8.620 11.170 0.00 0.00 O +ATOM 48 H MOL 1 1.551 7.693 11.170 0.00 0.00 H +ATOM 49 H MOL 1 8.236 3.228 1.102 0.00 0.00 H +ATOM 50 O MOL 1 9.177 3.283 1.102 0.00 0.00 O +ATOM 51 H MOL 1 9.352 2.356 1.102 0.00 0.00 H +ATOM 52 H MOL 1 14.171 2.786 10.963 0.00 0.00 H +ATOM 53 O MOL 1 15.112 2.840 10.963 0.00 0.00 O +ATOM 54 H MOL 1 15.287 1.913 10.963 0.00 0.00 H +ATOM 55 H MOL 1 10.024 12.300 0.152 0.00 0.00 H +ATOM 56 O MOL 1 10.966 12.354 0.152 0.00 0.00 O +ATOM 57 H MOL 1 11.141 11.428 0.152 0.00 0.00 H +ATOM 58 H MOL 1 11.444 7.694 1.210 0.00 0.00 H +ATOM 59 O MOL 1 12.386 7.748 1.210 0.00 0.00 O +ATOM 60 H MOL 1 12.561 6.822 1.210 0.00 0.00 H +ATOM 61 H MOL 1 5.914 9.892 5.228 0.00 0.00 H +ATOM 62 O MOL 1 6.855 9.947 5.228 0.00 0.00 O +ATOM 63 H MOL 1 7.030 9.020 5.228 0.00 0.00 H +ATOM 64 H MOL 1 11.015 2.278 3.209 0.00 0.00 H +ATOM 65 O MOL 1 11.957 2.332 3.209 0.00 0.00 O +ATOM 66 H MOL 1 12.132 1.406 3.209 0.00 0.00 H +ATOM 67 H MOL 1 5.157 14.137 9.690 0.00 0.00 H +ATOM 68 O MOL 1 6.099 14.192 9.690 0.00 0.00 O +ATOM 69 H MOL 1 6.274 13.265 9.690 0.00 0.00 H +ATOM 70 H MOL 1 13.014 10.851 2.149 0.00 0.00 H +ATOM 71 O MOL 1 13.956 10.906 2.149 0.00 0.00 O +ATOM 72 H MOL 1 14.131 9.979 2.149 0.00 0.00 H +ATOM 73 H MOL 1 6.432 7.342 4.083 0.00 0.00 H +ATOM 74 O MOL 1 7.373 7.396 4.083 0.00 0.00 O +ATOM 75 H MOL 1 7.548 6.469 4.083 0.00 0.00 H +ATOM 76 H MOL 1 13.237 7.650 6.098 0.00 0.00 H +ATOM 77 O MOL 1 14.178 7.704 6.098 0.00 0.00 O +ATOM 78 H MOL 1 14.353 6.777 6.098 0.00 0.00 H +ATOM 79 H MOL 1 8.056 0.377 3.941 0.00 0.00 H +ATOM 80 O MOL 1 8.997 0.431 3.941 0.00 0.00 O +ATOM 81 H MOL 1 9.172 -0.495 3.941 0.00 0.00 H +ATOM 82 H MOL 1 4.396 9.364 7.094 0.00 0.00 H +ATOM 83 O MOL 1 5.337 9.418 7.094 0.00 0.00 O +ATOM 84 H MOL 1 5.512 8.491 7.094 0.00 0.00 H +ATOM 85 H MOL 1 5.060 0.593 11.823 0.00 0.00 H +ATOM 86 O MOL 1 6.002 0.647 11.823 0.00 0.00 O +ATOM 87 H MOL 1 6.177 -0.280 11.823 0.00 0.00 H +ATOM 88 H MOL 1 10.805 13.676 1.929 0.00 0.00 H +ATOM 89 O MOL 1 11.747 13.730 1.929 0.00 0.00 O +ATOM 90 H MOL 1 11.922 12.804 1.929 0.00 0.00 H +ATOM 91 H MOL 1 10.422 5.195 5.779 0.00 0.00 H +ATOM 92 O MOL 1 11.364 5.250 5.779 0.00 0.00 O +ATOM 93 H MOL 1 11.539 4.323 5.779 0.00 0.00 H +ATOM 94 H MOL 1 2.609 5.311 0.365 0.00 0.00 H +ATOM 95 O MOL 1 3.551 5.365 0.365 0.00 0.00 O +ATOM 96 H MOL 1 3.726 4.438 0.365 0.00 0.00 H +ATOM 97 H MOL 1 0.247 12.838 7.622 0.00 0.00 H +ATOM 98 O MOL 1 1.189 12.892 7.622 0.00 0.00 O +ATOM 99 H MOL 1 1.364 11.966 7.622 0.00 0.00 H +ATOM 100 H MOL 1 0.400 4.030 12.734 0.00 0.00 H +ATOM 101 O MOL 1 1.342 4.084 12.734 0.00 0.00 O +ATOM 102 H MOL 1 1.517 3.158 12.734 0.00 0.00 H +ATOM 103 H MOL 1 6.344 11.570 0.306 0.00 0.00 H +ATOM 104 O MOL 1 7.286 11.624 0.306 0.00 0.00 O +ATOM 105 H MOL 1 7.461 10.698 0.306 0.00 0.00 H +ATOM 106 H MOL 1 1.457 8.882 5.810 0.00 0.00 H +ATOM 107 O MOL 1 2.399 8.937 5.810 0.00 0.00 O +ATOM 108 H MOL 1 2.574 8.010 5.810 0.00 0.00 H +ATOM 109 H MOL 1 1.246 12.939 10.266 0.00 0.00 H +ATOM 110 O MOL 1 2.187 12.993 10.266 0.00 0.00 O +ATOM 111 H MOL 1 2.362 12.067 10.266 0.00 0.00 H +ATOM 112 H MOL 1 5.844 10.735 2.510 0.00 0.00 H +ATOM 113 O MOL 1 6.786 10.789 2.510 0.00 0.00 O +ATOM 114 H MOL 1 6.961 9.862 2.510 0.00 0.00 H +ATOM 115 H MOL 1 9.752 5.415 11.518 0.00 0.00 H +ATOM 116 O MOL 1 10.694 5.470 11.518 0.00 0.00 O +ATOM 117 H MOL 1 10.869 4.543 11.518 0.00 0.00 H +ATOM 118 H MOL 1 10.062 11.535 7.714 0.00 0.00 H +ATOM 119 O MOL 1 11.004 11.590 7.714 0.00 0.00 O +ATOM 120 H MOL 1 11.179 10.663 7.714 0.00 0.00 H +ATOM 121 H MOL 1 11.140 0.576 13.274 0.00 0.00 H +ATOM 122 O MOL 1 12.081 0.630 13.274 0.00 0.00 O +ATOM 123 H MOL 1 12.256 -0.297 13.274 0.00 0.00 H +ATOM 124 H MOL 1 8.664 2.794 6.440 0.00 0.00 H +ATOM 125 O MOL 1 9.606 2.848 6.440 0.00 0.00 O +ATOM 126 H MOL 1 9.781 1.921 6.440 0.00 0.00 H +ATOM 127 H MOL 1 1.908 5.146 9.029 0.00 0.00 H +ATOM 128 O MOL 1 2.849 5.201 9.029 0.00 0.00 O +ATOM 129 H MOL 1 3.024 4.274 9.029 0.00 0.00 H +ATOM 130 H MOL 1 12.294 7.322 11.253 0.00 0.00 H +ATOM 131 O MOL 1 13.235 7.377 11.253 0.00 0.00 O +ATOM 132 H MOL 1 13.410 6.450 11.253 0.00 0.00 H +ATOM 133 H MOL 1 11.098 6.253 8.089 0.00 0.00 H +ATOM 134 O MOL 1 12.039 6.307 8.089 0.00 0.00 O +ATOM 135 H MOL 1 12.214 5.381 8.089 0.00 0.00 H +ATOM 136 H MOL 1 4.497 3.412 10.233 0.00 0.00 H +ATOM 137 O MOL 1 5.438 3.466 10.233 0.00 0.00 O +ATOM 138 H MOL 1 5.613 2.539 10.233 0.00 0.00 H +ATOM 139 H MOL 1 12.642 9.031 8.163 0.00 0.00 H +ATOM 140 O MOL 1 13.584 9.085 8.163 0.00 0.00 O +ATOM 141 H MOL 1 13.759 8.159 8.163 0.00 0.00 H +ATOM 142 H MOL 1 1.618 12.178 5.523 0.00 0.00 H +ATOM 143 O MOL 1 2.560 12.233 5.523 0.00 0.00 O +ATOM 144 H MOL 1 2.735 11.306 5.523 0.00 0.00 H +ATOM 145 H MOL 1 11.030 2.396 11.405 0.00 0.00 H +ATOM 146 O MOL 1 11.971 2.450 11.405 0.00 0.00 O +ATOM 147 H MOL 1 12.146 1.524 11.405 0.00 0.00 H +ATOM 148 H MOL 1 13.962 8.475 13.187 0.00 0.00 H +ATOM 149 O MOL 1 14.903 8.529 13.187 0.00 0.00 O +ATOM 150 H MOL 1 15.078 7.602 13.187 0.00 0.00 H +ATOM 151 H MOL 1 9.462 8.027 5.394 0.00 0.00 H +ATOM 152 O MOL 1 10.404 8.081 5.394 0.00 0.00 O +ATOM 153 H MOL 1 10.579 7.155 5.394 0.00 0.00 H +ATOM 154 H MOL 1 8.529 8.120 2.400 0.00 0.00 H +ATOM 155 O MOL 1 9.471 8.175 2.400 0.00 0.00 O +ATOM 156 H MOL 1 9.646 7.248 2.400 0.00 0.00 H +ATOM 157 H MOL 1 8.139 0.978 12.304 0.00 0.00 H +ATOM 158 O MOL 1 9.081 1.033 12.304 0.00 0.00 O +ATOM 159 H MOL 1 9.256 0.106 12.304 0.00 0.00 H +ATOM 160 H MOL 1 1.628 12.028 12.490 0.00 0.00 H +ATOM 161 O MOL 1 2.569 12.082 12.490 0.00 0.00 O +ATOM 162 H MOL 1 2.744 11.155 12.490 0.00 0.00 H +ATOM 163 H MOL 1 6.188 3.476 7.931 0.00 0.00 H +ATOM 164 O MOL 1 7.129 3.530 7.931 0.00 0.00 O +ATOM 165 H MOL 1 7.305 2.604 7.931 0.00 0.00 H +ATOM 166 H MOL 1 11.865 12.623 9.604 0.00 0.00 H +ATOM 167 O MOL 1 12.807 12.677 9.604 0.00 0.00 O +ATOM 168 H MOL 1 12.982 11.750 9.604 0.00 0.00 H +ATOM 169 H MOL 1 9.083 5.793 0.741 0.00 0.00 H +ATOM 170 O MOL 1 10.025 5.847 0.741 0.00 0.00 O +ATOM 171 H MOL 1 10.200 4.921 0.741 0.00 0.00 H +ATOM 172 H MOL 1 13.001 1.894 6.496 0.00 0.00 H +ATOM 173 O MOL 1 13.942 1.949 6.496 0.00 0.00 O +ATOM 174 H MOL 1 14.117 1.022 6.496 0.00 0.00 H +ATOM 175 H MOL 1 1.513 8.921 9.234 0.00 0.00 H +ATOM 176 O MOL 1 2.454 8.975 9.234 0.00 0.00 O +ATOM 177 H MOL 1 2.629 8.049 9.234 0.00 0.00 H +ATOM 178 H MOL 1 5.013 8.716 0.609 0.00 0.00 H +ATOM 179 O MOL 1 5.954 8.770 0.609 0.00 0.00 O +ATOM 180 H MOL 1 6.129 7.843 0.609 0.00 0.00 H +ATOM 181 H MOL 1 6.661 3.635 13.318 0.00 0.00 H +ATOM 182 O MOL 1 7.602 3.690 13.318 0.00 0.00 O +ATOM 183 H MOL 1 7.777 2.763 13.318 0.00 0.00 H +ATOM 184 H MOL 1 5.109 3.641 1.722 0.00 0.00 H +ATOM 185 O MOL 1 6.050 3.696 1.722 0.00 0.00 O +ATOM 186 H MOL 1 6.225 2.769 1.722 0.00 0.00 H +ATOM 187 H MOL 1 6.461 0.702 0.842 0.00 0.00 H +ATOM 188 O MOL 1 7.402 0.757 0.842 0.00 0.00 O +ATOM 189 H MOL 1 7.577 -0.170 0.842 0.00 0.00 H +ATOM 190 H MOL 1 3.083 7.592 2.472 0.00 0.00 H +ATOM 191 O MOL 1 4.025 7.646 2.472 0.00 0.00 O +ATOM 192 H MOL 1 4.200 6.720 2.472 0.00 0.00 H +ATOM 193 H MOL 1 8.638 14.297 9.461 0.00 0.00 H +ATOM 194 O MOL 1 9.579 14.352 9.461 0.00 0.00 O +ATOM 195 H MOL 1 9.754 13.425 9.461 0.00 0.00 H +ATOM 196 H MOL 1 4.773 13.629 6.292 0.00 0.00 H +ATOM 197 O MOL 1 5.714 13.684 6.292 0.00 0.00 O +ATOM 198 H MOL 1 5.889 12.757 6.292 0.00 0.00 H +ATOM 199 H MOL 1 7.047 3.198 3.702 0.00 0.00 H +ATOM 200 O MOL 1 7.989 3.252 3.702 0.00 0.00 O +ATOM 201 H MOL 1 8.164 2.326 3.702 0.00 0.00 H +ATOM 202 H MOL 1 2.094 0.204 8.780 0.00 0.00 H +ATOM 203 O MOL 1 3.035 0.258 8.780 0.00 0.00 O +ATOM 204 H MOL 1 3.210 -0.669 8.780 0.00 0.00 H +ATOM 205 H MOL 1 6.427 6.710 13.409 0.00 0.00 H +ATOM 206 O MOL 1 7.368 6.765 13.409 0.00 0.00 O +ATOM 207 H MOL 1 7.543 5.838 13.409 0.00 0.00 H +ATOM 208 H MOL 1 4.534 6.437 9.463 0.00 0.00 H +ATOM 209 O MOL 1 5.476 6.491 9.463 0.00 0.00 O +ATOM 210 H MOL 1 5.651 5.565 9.463 0.00 0.00 H +ATOM 211 H MOL 1 2.755 13.902 4.044 0.00 0.00 H +ATOM 212 O MOL 1 3.697 13.957 4.044 0.00 0.00 O +ATOM 213 H MOL 1 3.872 13.030 4.044 0.00 0.00 H +ATOM 214 H MOL 1 3.647 9.025 13.044 0.00 0.00 H +ATOM 215 O MOL 1 4.589 9.080 13.044 0.00 0.00 O +ATOM 216 H MOL 1 4.764 8.153 13.044 0.00 0.00 H +ATOM 217 H MOL 1 2.475 1.170 14.119 0.00 0.00 H +ATOM 218 O MOL 1 3.416 1.224 14.119 0.00 0.00 O +ATOM 219 H MOL 1 3.592 0.298 14.119 0.00 0.00 H +ATOM 220 H MOL 1 9.573 10.933 2.915 0.00 0.00 H +ATOM 221 O MOL 1 10.514 10.988 2.915 0.00 0.00 O +ATOM 222 H MOL 1 10.689 10.061 2.915 0.00 0.00 H +ATOM 223 H MOL 1 6.960 10.953 7.307 0.00 0.00 H +ATOM 224 O MOL 1 7.901 11.007 7.307 0.00 0.00 O +ATOM 225 H MOL 1 8.076 10.080 7.307 0.00 0.00 H +ATOM 226 H MOL 1 12.713 4.501 0.595 0.00 0.00 H +ATOM 227 O MOL 1 13.655 4.555 0.595 0.00 0.00 O +ATOM 228 H MOL 1 13.830 3.628 0.595 0.00 0.00 H +ATOM 229 H MOL 1 13.212 11.633 13.218 0.00 0.00 H +ATOM 230 O MOL 1 14.154 11.687 13.218 0.00 0.00 O +ATOM 231 H MOL 1 14.329 10.761 13.218 0.00 0.00 H +ATOM 232 H MOL 1 11.861 13.431 11.502 0.00 0.00 H +ATOM 233 O MOL 1 12.803 13.485 11.502 0.00 0.00 O +ATOM 234 H MOL 1 12.978 12.558 11.502 0.00 0.00 H +ATOM 235 H MOL 1 9.400 8.430 13.259 0.00 0.00 H +ATOM 236 O MOL 1 10.342 8.485 13.259 0.00 0.00 O +ATOM 237 H MOL 1 10.517 7.558 13.259 0.00 0.00 H +ATOM 238 H MOL 1 2.820 1.799 5.389 0.00 0.00 H +ATOM 239 O MOL 1 3.762 1.854 5.389 0.00 0.00 O +ATOM 240 H MOL 1 3.937 0.927 5.389 0.00 0.00 H +ATOM 241 H MOL 1 9.302 11.302 5.371 0.00 0.00 H +ATOM 242 O MOL 1 10.244 11.357 5.371 0.00 0.00 O +ATOM 243 H MOL 1 10.419 10.430 5.371 0.00 0.00 H +ATOM 244 H MOL 1 7.076 12.436 12.400 0.00 0.00 H +ATOM 245 O MOL 1 8.017 12.491 12.400 0.00 0.00 O +ATOM 246 H MOL 1 8.192 11.564 12.400 0.00 0.00 H +ATOM 247 H MOL 1 0.564 8.190 0.846 0.00 0.00 H +ATOM 248 O MOL 1 1.505 8.245 0.846 0.00 0.00 O +ATOM 249 H MOL 1 1.680 7.318 0.846 0.00 0.00 H +ATOM 250 H MOL 1 7.010 11.136 9.638 0.00 0.00 H +ATOM 251 O MOL 1 7.952 11.191 9.638 0.00 0.00 O +ATOM 252 H MOL 1 8.127 10.264 9.638 0.00 0.00 H +ATOM 253 H MOL 1 9.268 5.723 3.606 0.00 0.00 H +ATOM 254 O MOL 1 10.209 5.777 3.606 0.00 0.00 O +ATOM 255 H MOL 1 10.384 4.850 3.606 0.00 0.00 H +ATOM 256 H MOL 1 13.390 10.203 4.472 0.00 0.00 H +ATOM 257 O MOL 1 14.332 10.257 4.472 0.00 0.00 O +ATOM 258 H MOL 1 14.507 9.330 4.472 0.00 0.00 H +ATOM 259 H MOL 1 3.876 5.191 11.945 0.00 0.00 H +ATOM 260 O MOL 1 4.818 5.246 11.945 0.00 0.00 O +ATOM 261 H MOL 1 4.993 4.319 11.945 0.00 0.00 H +ATOM 262 H MOL 1 6.226 6.828 11.264 0.00 0.00 H +ATOM 263 O MOL 1 7.167 6.882 11.264 0.00 0.00 O +ATOM 264 H MOL 1 7.342 5.955 11.264 0.00 0.00 H +ATOM 265 H MOL 1 3.202 9.766 3.900 0.00 0.00 H +ATOM 266 O MOL 1 4.143 9.821 3.900 0.00 0.00 O +ATOM 267 H MOL 1 4.318 8.894 3.900 0.00 0.00 H +ATOM 268 H MOL 1 12.942 5.592 4.532 0.00 0.00 H +ATOM 269 O MOL 1 13.884 5.646 4.532 0.00 0.00 O +ATOM 270 H MOL 1 14.059 4.719 4.532 0.00 0.00 H +ATOM 271 H MOL 1 4.341 9.628 9.004 0.00 0.00 H +ATOM 272 O MOL 1 5.282 9.682 9.004 0.00 0.00 O +ATOM 273 H MOL 1 5.458 8.755 9.004 0.00 0.00 H +ATOM 274 H MOL 1 13.274 13.142 3.549 0.00 0.00 H +ATOM 275 O MOL 1 14.216 13.197 3.549 0.00 0.00 O +ATOM 276 H MOL 1 14.391 12.270 3.549 0.00 0.00 H +ATOM 277 H MOL 1 3.276 6.152 7.287 0.00 0.00 H +ATOM 278 O MOL 1 4.217 6.206 7.287 0.00 0.00 O +ATOM 279 H MOL 1 4.392 5.279 7.287 0.00 0.00 H +ATOM 280 H MOL 1 6.608 12.279 4.127 0.00 0.00 H +ATOM 281 O MOL 1 7.550 12.333 4.127 0.00 0.00 O +ATOM 282 H MOL 1 7.725 11.406 4.127 0.00 0.00 H +ATOM 283 H MOL 1 14.089 2.765 8.432 0.00 0.00 H +ATOM 284 O MOL 1 15.031 2.819 8.432 0.00 0.00 O +ATOM 285 H MOL 1 15.206 1.892 8.432 0.00 0.00 H +ATOM 286 H MOL 1 12.247 0.859 8.664 0.00 0.00 H +ATOM 287 O MOL 1 13.188 0.913 8.664 0.00 0.00 O +ATOM 288 H MOL 1 13.363 -0.014 8.664 0.00 0.00 H +ATOM 289 H MOL 1 4.467 13.517 1.951 0.00 0.00 H +ATOM 290 O MOL 1 5.409 13.571 1.951 0.00 0.00 O +ATOM 291 H MOL 1 5.584 12.645 1.951 0.00 0.00 H +ATOM 292 H MOL 1 14.342 0.329 12.432 0.00 0.00 H +ATOM 293 O MOL 1 15.283 0.384 12.432 0.00 0.00 O +ATOM 294 H MOL 1 15.459 -0.543 12.432 0.00 0.00 H +ATOM 295 H MOL 1 11.322 2.305 0.943 0.00 0.00 H +ATOM 296 O MOL 1 12.263 2.360 0.943 0.00 0.00 O +ATOM 297 H MOL 1 12.438 1.433 0.943 0.00 0.00 H +ATOM 298 H MOL 1 7.319 4.026 10.612 0.00 0.00 H +ATOM 299 O MOL 1 8.261 4.081 10.612 0.00 0.00 O +ATOM 300 H MOL 1 8.436 3.154 10.612 0.00 0.00 H +TER +END diff --git a/examples/latte_interface/scf_energy_forces/coords_1299.pdb b/examples/latte_interface/scf_energy_forces/coords_1299.pdb new file mode 100644 index 00000000..55d5d1ad --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/coords_1299.pdb @@ -0,0 +1,1305 @@ +TITLE Built with Packmol +REMARK Packmol generated pdb file +CRYST1 40.230 40.230 40.230 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H HOH 0 24.812 22.184 19.109 1.00 0.00 H +ATOM 2 O HOH 1 24.014 22.044 19.696 1.00 0.00 O +ATOM 3 H HOH 0 23.492 21.337 19.219 1.00 0.00 H +ATOM 4 OW SOL 1 17.915 12.852 12.888 1.00 0.00 O +ATOM 5 HW1 SOL 1 18.247 13.543 12.247 1.00 0.00 H +ATOM 6 HW2 SOL 1 17.565 12.128 12.294 1.00 0.00 H +ATOM 7 OW SOL 2 17.524 28.252 22.152 1.00 0.00 O +ATOM 8 HW1 SOL 2 17.842 29.134 21.806 1.00 0.00 H +ATOM 9 HW2 SOL 2 16.749 28.493 22.736 1.00 0.00 H +ATOM 10 OW SOL 3 18.272 22.452 8.081 1.00 0.00 O +ATOM 11 HW1 SOL 3 18.633 21.922 8.848 1.00 0.00 H +ATOM 12 HW2 SOL 3 17.651 21.814 7.625 1.00 0.00 H +ATOM 13 OW SOL 4 22.430 24.527 31.340 1.00 0.00 O +ATOM 14 HW1 SOL 4 22.675 23.743 31.910 1.00 0.00 H +ATOM 15 HW2 SOL 4 22.090 25.200 31.998 1.00 0.00 H +ATOM 16 OW SOL 5 25.090 23.960 22.405 1.00 0.00 O +ATOM 17 HW1 SOL 5 24.836 23.682 21.479 1.00 0.00 H +ATOM 18 HW2 SOL 5 26.000 23.563 22.529 1.00 0.00 H +ATOM 19 OW SOL 6 24.774 20.640 26.519 1.00 0.00 O +ATOM 20 HW1 SOL 6 24.293 19.797 26.761 1.00 0.00 H +ATOM 21 HW2 SOL 6 24.915 21.092 27.400 1.00 0.00 H +ATOM 22 OW SOL 7 26.990 22.203 21.118 1.00 0.00 O +ATOM 23 HW1 SOL 7 26.249 21.867 21.698 1.00 0.00 H +ATOM 24 HW2 SOL 7 26.681 23.114 20.845 1.00 0.00 H +ATOM 25 OW SOL 8 6.883 20.799 22.990 1.00 0.00 O +ATOM 26 HW1 SOL 8 7.731 20.467 23.403 1.00 0.00 H +ATOM 27 HW2 SOL 8 6.530 21.448 23.664 1.00 0.00 H +ATOM 28 OW SOL 9 22.196 12.513 19.542 1.00 0.00 O +ATOM 29 HW1 SOL 9 21.895 11.768 20.137 1.00 0.00 H +ATOM 30 HW2 SOL 9 22.528 13.206 20.181 1.00 0.00 H +ATOM 31 OW SOL 10 24.367 14.196 27.807 1.00 0.00 O +ATOM 32 HW1 SOL 10 24.759 13.864 26.949 1.00 0.00 H +ATOM 33 HW2 SOL 10 25.039 14.862 28.132 1.00 0.00 H +ATOM 34 OW SOL 11 9.054 23.271 16.103 1.00 0.00 O +ATOM 35 HW1 SOL 11 9.000 23.179 15.109 1.00 0.00 H +ATOM 36 HW2 SOL 11 10.012 23.068 16.307 1.00 0.00 H +ATOM 37 OW SOL 12 13.728 24.315 29.715 1.00 0.00 O +ATOM 38 HW1 SOL 12 14.398 24.828 29.178 1.00 0.00 H +ATOM 39 HW2 SOL 12 13.236 23.780 29.028 1.00 0.00 H +ATOM 40 OW SOL 13 14.471 25.164 21.554 1.00 0.00 O +ATOM 41 HW1 SOL 13 14.885 25.186 22.464 1.00 0.00 H +ATOM 42 HW2 SOL 13 13.759 25.864 21.602 1.00 0.00 H +ATOM 43 OW SOL 14 26.294 31.275 22.228 1.00 0.00 O +ATOM 44 HW1 SOL 14 26.728 31.339 23.126 1.00 0.00 H +ATOM 45 HW2 SOL 14 26.431 30.319 21.968 1.00 0.00 H +ATOM 46 OW SOL 15 26.994 11.521 25.850 1.00 0.00 O +ATOM 47 HW1 SOL 15 26.171 11.436 25.288 1.00 0.00 H +ATOM 48 HW2 SOL 15 27.117 12.509 25.940 1.00 0.00 H +ATOM 49 OW SOL 16 16.539 28.602 27.834 1.00 0.00 O +ATOM 50 HW1 SOL 16 15.693 28.079 27.733 1.00 0.00 H +ATOM 51 HW2 SOL 16 16.972 28.525 26.936 1.00 0.00 H +ATOM 52 OW SOL 17 22.819 23.562 21.747 1.00 0.00 O +ATOM 53 HW1 SOL 17 23.183 24.097 22.509 1.00 0.00 H +ATOM 54 HW2 SOL 17 22.769 22.633 22.114 1.00 0.00 H +ATOM 55 OW SOL 18 19.599 24.838 14.635 1.00 0.00 O +ATOM 56 HW1 SOL 18 20.294 25.205 14.016 1.00 0.00 H +ATOM 57 HW2 SOL 18 18.904 24.470 14.018 1.00 0.00 H +ATOM 58 OW SOL 19 11.460 21.896 29.300 1.00 0.00 O +ATOM 59 HW1 SOL 19 12.202 22.159 29.917 1.00 0.00 H +ATOM 60 HW2 SOL 19 10.878 21.312 29.867 1.00 0.00 H +ATOM 61 OW SOL 20 13.460 8.606 19.737 1.00 0.00 O +ATOM 62 HW1 SOL 20 13.490 8.653 20.735 1.00 0.00 H +ATOM 63 HW2 SOL 20 13.017 7.729 19.555 1.00 0.00 H +ATOM 64 OW SOL 21 26.689 19.633 27.144 1.00 0.00 O +ATOM 65 HW1 SOL 21 25.881 19.410 27.689 1.00 0.00 H +ATOM 66 HW2 SOL 21 27.282 20.115 27.789 1.00 0.00 H +ATOM 67 OW SOL 22 12.680 24.355 15.838 1.00 0.00 O +ATOM 68 HW1 SOL 22 12.330 25.241 16.143 1.00 0.00 H +ATOM 69 HW2 SOL 22 13.173 24.574 14.996 1.00 0.00 H +ATOM 70 OW SOL 23 17.500 25.332 29.830 1.00 0.00 O +ATOM 71 HW1 SOL 23 18.055 26.125 29.579 1.00 0.00 H +ATOM 72 HW2 SOL 23 18.141 24.567 29.772 1.00 0.00 H +ATOM 73 OW SOL 24 24.609 7.817 20.898 1.00 0.00 O +ATOM 74 HW1 SOL 24 25.282 8.251 21.495 1.00 0.00 H +ATOM 75 HW2 SOL 24 23.751 7.908 21.404 1.00 0.00 H +ATOM 76 OW SOL 25 19.438 10.285 16.542 1.00 0.00 O +ATOM 77 HW1 SOL 25 18.832 10.543 15.790 1.00 0.00 H +ATOM 78 HW2 SOL 25 18.857 9.725 17.132 1.00 0.00 H +ATOM 79 OW SOL 26 11.378 19.670 24.247 1.00 0.00 O +ATOM 80 HW1 SOL 26 12.271 19.520 24.670 1.00 0.00 H +ATOM 81 HW2 SOL 26 11.565 20.341 23.530 1.00 0.00 H +ATOM 82 OW SOL 27 19.982 33.490 17.847 1.00 0.00 O +ATOM 83 HW1 SOL 27 20.767 33.113 18.339 1.00 0.00 H +ATOM 84 HW2 SOL 27 19.790 34.344 18.330 1.00 0.00 H +ATOM 85 OW SOL 28 16.937 23.412 19.668 1.00 0.00 O +ATOM 86 HW1 SOL 28 16.821 22.419 19.661 1.00 0.00 H +ATOM 87 HW2 SOL 28 17.719 23.554 20.275 1.00 0.00 H +ATOM 88 OW SOL 29 27.579 22.373 10.254 1.00 0.00 O +ATOM 89 HW1 SOL 29 28.063 21.629 9.795 1.00 0.00 H +ATOM 90 HW2 SOL 29 26.978 22.738 9.543 1.00 0.00 H +ATOM 91 OW SOL 30 12.743 19.748 16.777 1.00 0.00 O +ATOM 92 HW1 SOL 30 12.101 19.822 16.015 1.00 0.00 H +ATOM 93 HW2 SOL 30 13.630 19.635 16.329 1.00 0.00 H +ATOM 94 OW SOL 31 22.687 17.370 21.870 1.00 0.00 O +ATOM 95 HW1 SOL 31 23.080 16.659 22.453 1.00 0.00 H +ATOM 96 HW2 SOL 31 22.590 18.152 22.485 1.00 0.00 H +ATOM 97 OW SOL 32 22.513 10.240 16.651 1.00 0.00 O +ATOM 98 HW1 SOL 32 22.192 10.135 17.592 1.00 0.00 H +ATOM 99 HW2 SOL 32 22.854 11.179 16.622 1.00 0.00 H +ATOM 100 OW SOL 33 10.472 16.762 13.933 1.00 0.00 O +ATOM 101 HW1 SOL 33 9.659 16.888 14.501 1.00 0.00 H +ATOM 102 HW2 SOL 33 10.489 15.777 13.761 1.00 0.00 H +ATOM 103 OW SOL 34 24.723 25.943 21.674 1.00 0.00 O +ATOM 104 HW1 SOL 34 23.754 25.698 21.658 1.00 0.00 H +ATOM 105 HW2 SOL 34 24.933 26.139 20.717 1.00 0.00 H +ATOM 106 OW SOL 35 8.848 23.597 22.834 1.00 0.00 O +ATOM 107 HW1 SOL 35 8.137 23.529 23.534 1.00 0.00 H +ATOM 108 HW2 SOL 35 8.911 22.667 22.471 1.00 0.00 H +ATOM 109 OW SOL 36 25.003 14.221 21.630 1.00 0.00 O +ATOM 110 HW1 SOL 36 25.360 13.898 22.506 1.00 0.00 H +ATOM 111 HW2 SOL 36 25.075 15.216 21.699 1.00 0.00 H +ATOM 112 OW SOL 37 17.024 25.204 21.412 1.00 0.00 O +ATOM 113 HW1 SOL 37 17.045 26.028 20.846 1.00 0.00 H +ATOM 114 HW2 SOL 37 16.331 24.633 20.973 1.00 0.00 H +ATOM 115 OW SOL 38 21.145 21.407 11.963 1.00 0.00 O +ATOM 116 HW1 SOL 38 20.834 22.357 11.979 1.00 0.00 H +ATOM 117 HW2 SOL 38 21.433 21.237 12.905 1.00 0.00 H +ATOM 118 OW SOL 39 22.328 19.648 17.502 1.00 0.00 O +ATOM 119 HW1 SOL 39 21.950 18.759 17.242 1.00 0.00 H +ATOM 120 HW2 SOL 39 22.819 19.945 16.683 1.00 0.00 H +ATOM 121 OW SOL 40 31.232 18.191 16.282 1.00 0.00 O +ATOM 122 HW1 SOL 40 30.255 18.039 16.436 1.00 0.00 H +ATOM 123 HW2 SOL 40 31.500 17.427 15.695 1.00 0.00 H +ATOM 124 OW SOL 41 20.472 22.025 28.044 1.00 0.00 O +ATOM 125 HW1 SOL 41 19.910 21.201 28.114 1.00 0.00 H +ATOM 126 HW2 SOL 41 21.206 21.867 28.705 1.00 0.00 H +ATOM 127 OW SOL 42 29.525 27.024 26.006 1.00 0.00 O +ATOM 128 HW1 SOL 42 29.545 26.084 25.664 1.00 0.00 H +ATOM 129 HW2 SOL 42 30.425 27.384 25.760 1.00 0.00 H +ATOM 130 OW SOL 43 12.572 19.293 19.563 1.00 0.00 O +ATOM 131 HW1 SOL 43 12.235 19.147 18.633 1.00 0.00 H +ATOM 132 HW2 SOL 43 13.127 20.121 19.486 1.00 0.00 H +ATOM 133 OW SOL 44 28.904 25.278 27.929 1.00 0.00 O +ATOM 134 HW1 SOL 44 29.793 25.123 27.500 1.00 0.00 H +ATOM 135 HW2 SOL 44 28.261 25.227 27.165 1.00 0.00 H +ATOM 136 OW SOL 45 18.890 24.136 9.158 1.00 0.00 O +ATOM 137 HW1 SOL 45 18.386 24.659 9.845 1.00 0.00 H +ATOM 138 HW2 SOL 45 19.809 24.063 9.544 1.00 0.00 H +ATOM 139 OW SOL 46 22.411 19.995 11.347 1.00 0.00 O +ATOM 140 HW1 SOL 46 22.844 19.382 10.686 1.00 0.00 H +ATOM 141 HW2 SOL 46 22.765 20.897 11.099 1.00 0.00 H +ATOM 142 OW SOL 47 15.126 24.616 8.500 1.00 0.00 O +ATOM 143 HW1 SOL 47 14.587 24.550 9.339 1.00 0.00 H +ATOM 144 HW2 SOL 47 14.440 24.578 7.774 1.00 0.00 H +ATOM 145 OW SOL 48 19.778 11.195 20.586 1.00 0.00 O +ATOM 146 HW1 SOL 48 19.350 12.051 20.295 1.00 0.00 H +ATOM 147 HW2 SOL 48 20.122 11.403 21.502 1.00 0.00 H +ATOM 148 OW SOL 49 14.611 23.092 15.349 1.00 0.00 O +ATOM 149 HW1 SOL 49 14.685 22.211 14.880 1.00 0.00 H +ATOM 150 HW2 SOL 49 15.054 22.928 16.230 1.00 0.00 H +ATOM 151 OW SOL 50 16.022 14.205 14.111 1.00 0.00 O +ATOM 152 HW1 SOL 50 15.842 15.127 14.455 1.00 0.00 H +ATOM 153 HW2 SOL 50 16.550 14.364 13.276 1.00 0.00 H +ATOM 154 OW SOL 51 30.145 24.475 24.408 1.00 0.00 O +ATOM 155 HW1 SOL 51 30.977 24.710 24.911 1.00 0.00 H +ATOM 156 HW2 SOL 51 29.480 24.281 25.129 1.00 0.00 H +ATOM 157 OW SOL 52 19.974 12.135 30.934 1.00 0.00 O +ATOM 158 HW1 SOL 52 19.765 11.696 31.808 1.00 0.00 H +ATOM 159 HW2 SOL 52 20.496 12.947 31.197 1.00 0.00 H +ATOM 160 OW SOL 53 27.407 10.681 16.793 1.00 0.00 O +ATOM 161 HW1 SOL 53 28.348 10.992 16.659 1.00 0.00 H +ATOM 162 HW2 SOL 53 27.414 9.747 16.436 1.00 0.00 H +ATOM 163 OW SOL 54 20.295 15.208 16.437 1.00 0.00 O +ATOM 164 HW1 SOL 54 20.039 14.270 16.202 1.00 0.00 H +ATOM 165 HW2 SOL 54 20.500 15.626 15.552 1.00 0.00 H +ATOM 166 OW SOL 55 20.140 14.679 26.490 1.00 0.00 O +ATOM 167 HW1 SOL 55 19.541 14.035 26.967 1.00 0.00 H +ATOM 168 HW2 SOL 55 20.592 15.175 27.231 1.00 0.00 H +ATOM 169 OW SOL 56 18.049 18.312 23.379 1.00 0.00 O +ATOM 170 HW1 SOL 56 17.709 18.188 22.447 1.00 0.00 H +ATOM 171 HW2 SOL 56 17.257 18.669 23.874 1.00 0.00 H +ATOM 172 OW SOL 57 23.087 28.689 17.079 1.00 0.00 O +ATOM 173 HW1 SOL 57 22.894 29.416 16.421 1.00 0.00 H +ATOM 174 HW2 SOL 57 22.180 28.392 17.375 1.00 0.00 H +ATOM 175 OW SOL 58 17.652 16.214 32.063 1.00 0.00 O +ATOM 176 HW1 SOL 58 17.465 16.870 31.332 1.00 0.00 H +ATOM 177 HW2 SOL 58 17.266 15.359 31.717 1.00 0.00 H +ATOM 178 OW SOL 59 10.164 21.661 24.153 1.00 0.00 O +ATOM 179 HW1 SOL 59 9.226 21.407 23.917 1.00 0.00 H +ATOM 180 HW2 SOL 59 10.548 21.978 23.286 1.00 0.00 H +ATOM 181 OW SOL 60 20.915 17.894 29.118 1.00 0.00 O +ATOM 182 HW1 SOL 60 20.640 18.563 28.429 1.00 0.00 H +ATOM 183 HW2 SOL 60 21.002 17.043 28.600 1.00 0.00 H +ATOM 184 OW SOL 61 17.367 26.246 23.017 1.00 0.00 O +ATOM 185 HW1 SOL 61 16.659 26.364 23.712 1.00 0.00 H +ATOM 186 HW2 SOL 61 18.116 25.808 23.515 1.00 0.00 H +ATOM 187 OW SOL 62 21.776 22.893 24.986 1.00 0.00 O +ATOM 188 HW1 SOL 62 21.561 22.185 24.313 1.00 0.00 H +ATOM 189 HW2 SOL 62 21.893 23.717 24.431 1.00 0.00 H +ATOM 190 OW SOL 63 25.728 14.610 30.886 1.00 0.00 O +ATOM 191 HW1 SOL 63 26.527 14.773 30.307 1.00 0.00 H +ATOM 192 HW2 SOL 63 25.225 13.898 30.398 1.00 0.00 H +ATOM 193 OW SOL 64 25.135 11.052 12.970 1.00 0.00 O +ATOM 194 HW1 SOL 64 25.032 10.506 12.139 1.00 0.00 H +ATOM 195 HW2 SOL 64 25.610 10.438 13.599 1.00 0.00 H +ATOM 196 OW SOL 65 21.134 31.228 16.691 1.00 0.00 O +ATOM 197 HW1 SOL 65 21.641 31.978 17.115 1.00 0.00 H +ATOM 198 HW2 SOL 65 20.392 31.050 17.337 1.00 0.00 H +ATOM 199 OW SOL 66 15.661 24.773 31.063 1.00 0.00 O +ATOM 200 HW1 SOL 66 15.729 24.124 30.306 1.00 0.00 H +ATOM 201 HW2 SOL 66 15.321 25.607 30.629 1.00 0.00 H +ATOM 202 OW SOL 67 25.005 27.999 10.964 1.00 0.00 O +ATOM 203 HW1 SOL 67 25.289 28.514 10.155 1.00 0.00 H +ATOM 204 HW2 SOL 67 24.617 27.159 10.584 1.00 0.00 H +ATOM 205 OW SOL 68 23.912 25.698 23.933 1.00 0.00 O +ATOM 206 HW1 SOL 68 23.423 25.068 24.535 1.00 0.00 H +ATOM 207 HW2 SOL 68 24.848 25.346 23.932 1.00 0.00 H +ATOM 208 OW SOL 69 7.050 20.594 15.260 1.00 0.00 O +ATOM 209 HW1 SOL 69 6.133 20.372 15.590 1.00 0.00 H +ATOM 210 HW2 SOL 69 7.033 21.590 15.169 1.00 0.00 H +ATOM 211 OW SOL 70 10.707 29.314 23.961 1.00 0.00 O +ATOM 212 HW1 SOL 70 10.092 28.529 24.042 1.00 0.00 H +ATOM 213 HW2 SOL 70 10.103 30.057 23.672 1.00 0.00 H +ATOM 214 OW SOL 71 20.974 26.571 12.738 1.00 0.00 O +ATOM 215 HW1 SOL 71 21.250 26.511 11.779 1.00 0.00 H +ATOM 216 HW2 SOL 71 20.503 27.452 12.792 1.00 0.00 H +ATOM 217 OW SOL 72 19.050 11.882 24.746 1.00 0.00 O +ATOM 218 HW1 SOL 72 18.512 11.125 24.374 1.00 0.00 H +ATOM 219 HW2 SOL 72 19.945 11.769 24.315 1.00 0.00 H +ATOM 220 OW SOL 73 16.829 19.778 32.330 1.00 0.00 O +ATOM 221 HW1 SOL 73 16.123 20.115 32.953 1.00 0.00 H +ATOM 222 HW2 SOL 73 17.160 20.606 31.878 1.00 0.00 H +ATOM 223 OW SOL 74 27.194 11.819 10.655 1.00 0.00 O +ATOM 224 HW1 SOL 74 27.283 11.033 11.266 1.00 0.00 H +ATOM 225 HW2 SOL 74 26.907 12.560 11.262 1.00 0.00 H +ATOM 226 OW SOL 75 9.143 26.922 18.015 1.00 0.00 O +ATOM 227 HW1 SOL 75 9.732 26.265 18.486 1.00 0.00 H +ATOM 228 HW2 SOL 75 8.240 26.494 18.047 1.00 0.00 H +ATOM 229 OW SOL 76 24.798 18.634 30.721 1.00 0.00 O +ATOM 230 HW1 SOL 76 24.248 18.074 30.101 1.00 0.00 H +ATOM 231 HW2 SOL 76 25.641 18.795 30.208 1.00 0.00 H +ATOM 232 OW SOL 77 19.713 11.078 9.455 1.00 0.00 O +ATOM 233 HW1 SOL 77 19.886 10.367 10.137 1.00 0.00 H +ATOM 234 HW2 SOL 77 19.629 11.912 10.000 1.00 0.00 H +ATOM 235 OW SOL 78 19.949 16.434 18.234 1.00 0.00 O +ATOM 236 HW1 SOL 78 20.849 16.785 17.978 1.00 0.00 H +ATOM 237 HW2 SOL 78 19.360 16.720 17.479 1.00 0.00 H +ATOM 238 OW SOL 79 26.100 20.094 24.860 1.00 0.00 O +ATOM 239 HW1 SOL 79 25.929 20.125 23.875 1.00 0.00 H +ATOM 240 HW2 SOL 79 27.079 19.902 24.923 1.00 0.00 H +ATOM 241 OW SOL 80 28.245 23.176 16.401 1.00 0.00 O +ATOM 242 HW1 SOL 80 29.089 23.075 16.928 1.00 0.00 H +ATOM 243 HW2 SOL 80 27.898 22.241 16.330 1.00 0.00 H +ATOM 244 OW SOL 81 23.429 7.658 15.115 1.00 0.00 O +ATOM 245 HW1 SOL 81 23.809 7.098 14.379 1.00 0.00 H +ATOM 246 HW2 SOL 81 22.872 8.334 14.633 1.00 0.00 H +ATOM 247 OW SOL 82 10.552 26.955 16.715 1.00 0.00 O +ATOM 248 HW1 SOL 82 10.884 27.105 15.784 1.00 0.00 H +ATOM 249 HW2 SOL 82 10.537 27.873 17.111 1.00 0.00 H +ATOM 250 OW SOL 83 16.927 19.868 15.041 1.00 0.00 O +ATOM 251 HW1 SOL 83 17.297 20.069 14.134 1.00 0.00 H +ATOM 252 HW2 SOL 83 17.447 19.066 15.335 1.00 0.00 H +ATOM 253 OW SOL 84 13.998 26.748 24.005 1.00 0.00 O +ATOM 254 HW1 SOL 84 13.596 25.972 23.519 1.00 0.00 H +ATOM 255 HW2 SOL 84 13.297 27.458 23.937 1.00 0.00 H +ATOM 256 OW SOL 85 14.352 31.295 25.838 1.00 0.00 O +ATOM 257 HW1 SOL 85 13.403 31.109 25.586 1.00 0.00 H +ATOM 258 HW2 SOL 85 14.735 31.719 25.018 1.00 0.00 H +ATOM 259 OW SOL 86 25.245 18.847 22.053 1.00 0.00 O +ATOM 260 HW1 SOL 86 24.739 19.112 22.874 1.00 0.00 H +ATOM 261 HW2 SOL 86 24.714 18.083 21.686 1.00 0.00 H +ATOM 262 OW SOL 87 18.110 19.707 19.148 1.00 0.00 O +ATOM 263 HW1 SOL 87 18.008 20.702 19.124 1.00 0.00 H +ATOM 264 HW2 SOL 87 17.670 19.405 18.303 1.00 0.00 H +ATOM 265 OW SOL 88 18.407 29.100 15.428 1.00 0.00 O +ATOM 266 HW1 SOL 88 17.629 28.693 15.907 1.00 0.00 H +ATOM 267 HW2 SOL 88 18.057 29.264 14.506 1.00 0.00 H +ATOM 268 OW SOL 89 21.496 27.940 30.924 1.00 0.00 O +ATOM 269 HW1 SOL 89 22.219 28.126 31.589 1.00 0.00 H +ATOM 270 HW2 SOL 89 21.009 27.160 31.317 1.00 0.00 H +ATOM 271 OW SOL 90 21.396 23.151 19.398 1.00 0.00 O +ATOM 272 HW1 SOL 90 22.203 22.959 18.839 1.00 0.00 H +ATOM 273 HW2 SOL 90 21.351 24.150 19.414 1.00 0.00 H +ATOM 274 OW SOL 91 32.625 27.206 21.159 1.00 0.00 O +ATOM 275 HW1 SOL 91 32.437 26.355 21.649 1.00 0.00 H +ATOM 276 HW2 SOL 91 31.757 27.700 21.202 1.00 0.00 H +ATOM 277 OW SOL 92 28.432 18.158 21.287 1.00 0.00 O +ATOM 278 HW1 SOL 92 28.045 18.046 20.373 1.00 0.00 H +ATOM 279 HW2 SOL 92 27.657 17.989 21.895 1.00 0.00 H +ATOM 280 OW SOL 93 21.854 13.532 15.062 1.00 0.00 O +ATOM 281 HW1 SOL 93 22.622 14.072 15.406 1.00 0.00 H +ATOM 282 HW2 SOL 93 21.496 13.083 15.881 1.00 0.00 H +ATOM 283 OW SOL 94 24.782 18.353 11.187 1.00 0.00 O +ATOM 284 HW1 SOL 94 25.623 17.860 10.966 1.00 0.00 H +ATOM 285 HW2 SOL 94 24.721 19.048 10.471 1.00 0.00 H +ATOM 286 OW SOL 95 18.737 27.913 27.854 1.00 0.00 O +ATOM 287 HW1 SOL 95 19.078 27.134 28.380 1.00 0.00 H +ATOM 288 HW2 SOL 95 18.398 28.541 28.555 1.00 0.00 H +ATOM 289 OW SOL 96 18.869 14.640 29.839 1.00 0.00 O +ATOM 290 HW1 SOL 96 17.889 14.819 29.925 1.00 0.00 H +ATOM 291 HW2 SOL 96 19.162 14.476 30.781 1.00 0.00 H +ATOM 292 OW SOL 97 15.633 29.145 19.667 1.00 0.00 O +ATOM 293 HW1 SOL 97 16.374 28.912 20.297 1.00 0.00 H +ATOM 294 HW2 SOL 97 14.874 29.383 20.273 1.00 0.00 H +ATOM 295 OW SOL 98 17.231 13.661 27.274 1.00 0.00 O +ATOM 296 HW1 SOL 98 17.386 14.182 28.113 1.00 0.00 H +ATOM 297 HW2 SOL 98 17.027 12.739 27.603 1.00 0.00 H +ATOM 298 OW SOL 99 22.474 9.875 11.065 1.00 0.00 O +ATOM 299 HW1 SOL 99 22.471 10.847 10.828 1.00 0.00 H +ATOM 300 HW2 SOL 99 23.197 9.495 10.488 1.00 0.00 H +ATOM 301 OW SOL 100 9.546 17.626 27.369 1.00 0.00 O +ATOM 302 HW1 SOL 100 9.197 18.507 27.050 1.00 0.00 H +ATOM 303 HW2 SOL 100 9.858 17.179 26.530 1.00 0.00 H +ATOM 304 OW SOL 101 29.435 20.599 25.289 1.00 0.00 O +ATOM 305 HW1 SOL 101 29.100 21.122 24.506 1.00 0.00 H +ATOM 306 HW2 SOL 101 29.952 19.852 24.871 1.00 0.00 H +ATOM 307 OW SOL 102 16.859 24.623 17.953 1.00 0.00 O +ATOM 308 HW1 SOL 102 16.278 24.398 17.171 1.00 0.00 H +ATOM 309 HW2 SOL 102 17.749 24.814 17.538 1.00 0.00 H +ATOM 310 OW SOL 103 22.411 17.494 8.922 1.00 0.00 O +ATOM 311 HW1 SOL 103 22.525 17.755 7.964 1.00 0.00 H +ATOM 312 HW2 SOL 103 23.034 16.721 9.033 1.00 0.00 H +ATOM 313 OW SOL 104 27.718 17.918 18.028 1.00 0.00 O +ATOM 314 HW1 SOL 104 27.794 18.719 18.621 1.00 0.00 H +ATOM 315 HW2 SOL 104 26.973 17.390 18.437 1.00 0.00 H +ATOM 316 OW SOL 105 19.428 28.867 22.791 1.00 0.00 O +ATOM 317 HW1 SOL 105 20.268 29.090 23.285 1.00 0.00 H +ATOM 318 HW2 SOL 105 18.738 28.811 23.513 1.00 0.00 H +ATOM 319 OW SOL 106 10.198 24.333 21.376 1.00 0.00 O +ATOM 320 HW1 SOL 106 10.435 23.555 21.958 1.00 0.00 H +ATOM 321 HW2 SOL 106 10.262 25.117 21.992 1.00 0.00 H +ATOM 322 OW SOL 107 22.196 18.465 31.449 1.00 0.00 O +ATOM 323 HW1 SOL 107 22.006 17.752 30.774 1.00 0.00 H +ATOM 324 HW2 SOL 107 22.312 19.289 30.895 1.00 0.00 H +ATOM 325 OW SOL 108 19.177 16.695 28.844 1.00 0.00 O +ATOM 326 HW1 SOL 108 18.541 17.348 29.254 1.00 0.00 H +ATOM 327 HW2 SOL 108 18.616 16.205 28.178 1.00 0.00 H +ATOM 328 OW SOL 109 14.256 13.056 21.586 1.00 0.00 O +ATOM 329 HW1 SOL 109 14.417 12.261 21.002 1.00 0.00 H +ATOM 330 HW2 SOL 109 13.308 13.307 21.387 1.00 0.00 H +ATOM 331 OW SOL 110 19.769 17.841 19.874 1.00 0.00 O +ATOM 332 HW1 SOL 110 20.206 17.669 20.757 1.00 0.00 H +ATOM 333 HW2 SOL 110 18.942 18.349 20.116 1.00 0.00 H +ATOM 334 OW SOL 111 19.177 24.021 24.409 1.00 0.00 O +ATOM 335 HW1 SOL 111 18.930 24.860 24.895 1.00 0.00 H +ATOM 336 HW2 SOL 111 19.348 23.365 25.144 1.00 0.00 H +ATOM 337 OW SOL 112 13.128 19.682 21.718 1.00 0.00 O +ATOM 338 HW1 SOL 112 12.916 20.560 21.288 1.00 0.00 H +ATOM 339 HW2 SOL 112 13.991 19.413 21.292 1.00 0.00 H +ATOM 340 OW SOL 113 24.265 10.766 24.493 1.00 0.00 O +ATOM 341 HW1 SOL 113 24.149 11.305 25.328 1.00 0.00 H +ATOM 342 HW2 SOL 113 24.889 10.035 24.769 1.00 0.00 H +ATOM 343 OW SOL 114 15.224 12.544 26.191 1.00 0.00 O +ATOM 344 HW1 SOL 114 14.815 12.639 25.284 1.00 0.00 H +ATOM 345 HW2 SOL 114 15.905 11.822 26.067 1.00 0.00 H +ATOM 346 OW SOL 115 16.171 28.128 25.166 1.00 0.00 O +ATOM 347 HW1 SOL 115 15.398 28.548 25.641 1.00 0.00 H +ATOM 348 HW2 SOL 115 16.066 27.153 25.360 1.00 0.00 H +ATOM 349 OW SOL 116 16.179 7.973 18.838 1.00 0.00 O +ATOM 350 HW1 SOL 116 15.811 8.610 19.516 1.00 0.00 H +ATOM 351 HW2 SOL 116 17.002 7.611 19.277 1.00 0.00 H +ATOM 352 OW SOL 117 14.860 10.741 22.956 1.00 0.00 O +ATOM 353 HW1 SOL 117 14.672 10.505 22.002 1.00 0.00 H +ATOM 354 HW2 SOL 117 14.057 11.269 23.231 1.00 0.00 H +ATOM 355 OW SOL 118 20.264 22.364 7.812 1.00 0.00 O +ATOM 356 HW1 SOL 118 20.097 22.151 6.850 1.00 0.00 H +ATOM 357 HW2 SOL 118 21.123 21.893 8.013 1.00 0.00 H +ATOM 358 OW SOL 119 14.432 13.841 28.501 1.00 0.00 O +ATOM 359 HW1 SOL 119 14.895 13.802 27.616 1.00 0.00 H +ATOM 360 HW2 SOL 119 13.754 13.108 28.445 1.00 0.00 H +ATOM 361 OW SOL 120 23.949 28.612 28.421 1.00 0.00 O +ATOM 362 HW1 SOL 120 23.700 29.051 29.285 1.00 0.00 H +ATOM 363 HW2 SOL 120 23.114 28.673 27.876 1.00 0.00 H +ATOM 364 OW SOL 121 24.860 26.234 15.593 1.00 0.00 O +ATOM 365 HW1 SOL 121 24.021 26.709 15.327 1.00 0.00 H +ATOM 366 HW2 SOL 121 24.678 25.941 16.531 1.00 0.00 H +ATOM 367 OW SOL 122 13.994 20.898 31.066 1.00 0.00 O +ATOM 368 HW1 SOL 122 14.720 21.484 30.705 1.00 0.00 H +ATOM 369 HW2 SOL 122 14.403 20.493 31.884 1.00 0.00 H +ATOM 370 OW SOL 123 19.763 31.059 19.445 1.00 0.00 O +ATOM 371 HW1 SOL 123 18.818 31.118 19.767 1.00 0.00 H +ATOM 372 HW2 SOL 123 20.274 30.793 20.262 1.00 0.00 H +ATOM 373 OW SOL 124 15.319 22.439 27.337 1.00 0.00 O +ATOM 374 HW1 SOL 124 15.956 23.111 27.716 1.00 0.00 H +ATOM 375 HW2 SOL 124 14.687 22.262 28.091 1.00 0.00 H +ATOM 376 OW SOL 125 22.320 32.061 22.179 1.00 0.00 O +ATOM 377 HW1 SOL 125 22.491 31.137 21.839 1.00 0.00 H +ATOM 378 HW2 SOL 125 22.019 32.560 21.367 1.00 0.00 H +ATOM 379 OW SOL 126 27.110 12.879 27.942 1.00 0.00 O +ATOM 380 HW1 SOL 126 26.163 12.568 27.865 1.00 0.00 H +ATOM 381 HW2 SOL 126 27.090 13.507 28.719 1.00 0.00 H +ATOM 382 OW SOL 127 9.308 20.552 15.865 1.00 0.00 O +ATOM 383 HW1 SOL 127 8.830 21.419 15.729 1.00 0.00 H +ATOM 384 HW2 SOL 127 9.870 20.716 16.675 1.00 0.00 H +ATOM 385 OW SOL 128 8.347 18.938 14.159 1.00 0.00 O +ATOM 386 HW1 SOL 128 9.293 18.804 13.864 1.00 0.00 H +ATOM 387 HW2 SOL 128 8.389 18.811 15.149 1.00 0.00 H +ATOM 388 OW SOL 129 24.213 29.125 21.625 1.00 0.00 O +ATOM 389 HW1 SOL 129 23.525 29.555 21.040 1.00 0.00 H +ATOM 390 HW2 SOL 129 25.014 29.053 21.031 1.00 0.00 H +ATOM 391 OW SOL 130 15.833 23.752 32.917 1.00 0.00 O +ATOM 392 HW1 SOL 130 14.936 24.157 32.743 1.00 0.00 H +ATOM 393 HW2 SOL 130 15.904 23.030 32.229 1.00 0.00 H +ATOM 394 OW SOL 131 16.075 23.397 13.754 1.00 0.00 O +ATOM 395 HW1 SOL 131 16.295 24.212 14.289 1.00 0.00 H +ATOM 396 HW2 SOL 131 16.944 22.904 13.705 1.00 0.00 H +ATOM 397 OW SOL 132 20.326 20.875 18.699 1.00 0.00 O +ATOM 398 HW1 SOL 132 20.765 21.712 18.372 1.00 0.00 H +ATOM 399 HW2 SOL 132 20.345 20.271 17.903 1.00 0.00 H +ATOM 400 OW SOL 133 9.929 15.192 16.898 1.00 0.00 O +ATOM 401 HW1 SOL 133 10.630 15.898 16.998 1.00 0.00 H +ATOM 402 HW2 SOL 133 9.460 15.197 17.781 1.00 0.00 H +ATOM 403 OW SOL 134 16.787 20.325 25.209 1.00 0.00 O +ATOM 404 HW1 SOL 134 16.624 20.233 26.192 1.00 0.00 H +ATOM 405 HW2 SOL 134 17.637 20.849 25.159 1.00 0.00 H +ATOM 406 OW SOL 135 17.520 21.373 23.048 1.00 0.00 O +ATOM 407 HW1 SOL 135 16.601 21.519 23.412 1.00 0.00 H +ATOM 408 HW2 SOL 135 17.589 22.039 22.305 1.00 0.00 H +ATOM 409 OW SOL 136 23.555 18.200 32.700 1.00 0.00 O +ATOM 410 HW1 SOL 136 23.865 19.126 32.915 1.00 0.00 H +ATOM 411 HW2 SOL 136 23.912 17.651 33.456 1.00 0.00 H +ATOM 412 OW SOL 137 23.805 17.377 24.654 1.00 0.00 O +ATOM 413 HW1 SOL 137 22.966 16.841 24.563 1.00 0.00 H +ATOM 414 HW2 SOL 137 24.198 17.057 25.515 1.00 0.00 H +ATOM 415 OW SOL 138 26.351 32.443 20.268 1.00 0.00 O +ATOM 416 HW1 SOL 138 25.929 32.467 19.362 1.00 0.00 H +ATOM 417 HW2 SOL 138 26.686 31.505 20.348 1.00 0.00 H +ATOM 418 OW SOL 139 29.387 20.828 17.230 1.00 0.00 O +ATOM 419 HW1 SOL 139 28.756 20.608 17.974 1.00 0.00 H +ATOM 420 HW2 SOL 139 29.627 19.934 16.852 1.00 0.00 H +ATOM 421 OW SOL 140 14.191 23.512 23.343 1.00 0.00 O +ATOM 422 HW1 SOL 140 14.176 23.411 22.348 1.00 0.00 H +ATOM 423 HW2 SOL 140 14.034 22.582 23.676 1.00 0.00 H +ATOM 424 OW SOL 141 15.756 15.625 22.699 1.00 0.00 O +ATOM 425 HW1 SOL 141 15.667 16.593 22.933 1.00 0.00 H +ATOM 426 HW2 SOL 141 15.942 15.186 23.577 1.00 0.00 H +ATOM 427 OW SOL 142 20.510 13.333 11.927 1.00 0.00 O +ATOM 428 HW1 SOL 142 20.283 14.306 11.925 1.00 0.00 H +ATOM 429 HW2 SOL 142 20.679 13.131 12.892 1.00 0.00 H +ATOM 430 OW SOL 143 24.585 21.862 22.891 1.00 0.00 O +ATOM 431 HW1 SOL 143 24.215 21.242 23.583 1.00 0.00 H +ATOM 432 HW2 SOL 143 24.284 21.457 22.027 1.00 0.00 H +ATOM 433 OW SOL 144 19.090 26.889 31.259 1.00 0.00 O +ATOM 434 HW1 SOL 144 18.787 27.543 30.565 1.00 0.00 H +ATOM 435 HW2 SOL 144 19.301 27.464 32.049 1.00 0.00 H +ATOM 436 OW SOL 145 7.500 15.159 18.426 1.00 0.00 O +ATOM 437 HW1 SOL 145 8.026 14.423 18.852 1.00 0.00 H +ATOM 438 HW2 SOL 145 7.359 15.810 19.171 1.00 0.00 H +ATOM 439 OW SOL 146 27.618 20.029 10.797 1.00 0.00 O +ATOM 440 HW1 SOL 146 28.084 19.652 9.998 1.00 0.00 H +ATOM 441 HW2 SOL 146 26.728 19.574 10.788 1.00 0.00 H +ATOM 442 OW SOL 147 11.282 12.159 12.611 1.00 0.00 O +ATOM 443 HW1 SOL 147 11.736 11.951 13.478 1.00 0.00 H +ATOM 444 HW2 SOL 147 10.338 11.869 12.764 1.00 0.00 H +ATOM 445 OW SOL 148 15.008 16.634 8.329 1.00 0.00 O +ATOM 446 HW1 SOL 148 14.565 17.240 8.990 1.00 0.00 H +ATOM 447 HW2 SOL 148 14.744 17.017 7.444 1.00 0.00 H +ATOM 448 OW SOL 149 29.329 17.460 13.545 1.00 0.00 O +ATOM 449 HW1 SOL 149 29.799 16.662 13.921 1.00 0.00 H +ATOM 450 HW2 SOL 149 29.197 18.052 14.340 1.00 0.00 H +ATOM 451 OW SOL 150 11.143 29.847 21.994 1.00 0.00 O +ATOM 452 HW1 SOL 150 11.288 29.066 21.386 1.00 0.00 H +ATOM 453 HW2 SOL 150 11.125 30.629 21.372 1.00 0.00 H +ATOM 454 OW SOL 151 12.115 21.477 18.277 1.00 0.00 O +ATOM 455 HW1 SOL 151 13.049 21.751 18.052 1.00 0.00 H +ATOM 456 HW2 SOL 151 11.688 21.338 17.383 1.00 0.00 H +ATOM 457 OW SOL 152 22.610 13.864 17.470 1.00 0.00 O +ATOM 458 HW1 SOL 152 22.705 12.875 17.359 1.00 0.00 H +ATOM 459 HW2 SOL 152 22.548 13.985 18.461 1.00 0.00 H +ATOM 460 OW SOL 153 29.100 16.537 16.520 1.00 0.00 O +ATOM 461 HW1 SOL 153 28.138 16.665 16.280 1.00 0.00 H +ATOM 462 HW2 SOL 153 29.337 15.667 16.089 1.00 0.00 H +ATOM 463 OW SOL 154 12.381 21.642 14.486 1.00 0.00 O +ATOM 464 HW1 SOL 154 13.077 20.974 14.750 1.00 0.00 H +ATOM 465 HW2 SOL 154 11.884 21.814 15.337 1.00 0.00 H +ATOM 466 OW SOL 155 31.757 13.163 21.010 1.00 0.00 O +ATOM 467 HW1 SOL 155 31.139 13.597 21.665 1.00 0.00 H +ATOM 468 HW2 SOL 155 32.466 12.758 21.587 1.00 0.00 H +ATOM 469 OW SOL 156 21.536 18.257 25.616 1.00 0.00 O +ATOM 470 HW1 SOL 156 21.932 18.565 26.481 1.00 0.00 H +ATOM 471 HW2 SOL 156 22.086 18.726 24.925 1.00 0.00 H +ATOM 472 OW SOL 157 20.543 27.375 25.907 1.00 0.00 O +ATOM 473 HW1 SOL 157 19.895 26.941 26.533 1.00 0.00 H +ATOM 474 HW2 SOL 157 21.169 27.861 26.515 1.00 0.00 H +ATOM 475 OW SOL 158 13.721 27.318 16.382 1.00 0.00 O +ATOM 476 HW1 SOL 158 12.766 27.561 16.555 1.00 0.00 H +ATOM 477 HW2 SOL 158 14.081 27.115 17.292 1.00 0.00 H +ATOM 478 OW SOL 159 11.109 14.336 28.727 1.00 0.00 O +ATOM 479 HW1 SOL 159 10.922 15.263 29.051 1.00 0.00 H +ATOM 480 HW2 SOL 159 11.994 14.116 29.138 1.00 0.00 H +ATOM 481 OW SOL 160 7.998 25.909 14.509 1.00 0.00 O +ATOM 482 HW1 SOL 160 7.826 25.064 14.002 1.00 0.00 H +ATOM 483 HW2 SOL 160 8.506 26.475 13.860 1.00 0.00 H +ATOM 484 OW SOL 161 25.404 24.209 13.944 1.00 0.00 O +ATOM 485 HW1 SOL 161 25.354 23.381 14.502 1.00 0.00 H +ATOM 486 HW2 SOL 161 26.173 24.712 14.336 1.00 0.00 H +ATOM 487 OW SOL 162 24.844 25.891 26.881 1.00 0.00 O +ATOM 488 HW1 SOL 162 25.424 25.089 27.018 1.00 0.00 H +ATOM 489 HW2 SOL 162 24.491 25.772 25.953 1.00 0.00 H +ATOM 490 OW SOL 163 14.619 20.558 23.171 1.00 0.00 O +ATOM 491 HW1 SOL 163 15.041 20.548 24.077 1.00 0.00 H +ATOM 492 HW2 SOL 163 13.641 20.481 23.366 1.00 0.00 H +ATOM 493 OW SOL 164 27.083 10.805 27.618 1.00 0.00 O +ATOM 494 HW1 SOL 164 27.958 10.356 27.439 1.00 0.00 H +ATOM 495 HW2 SOL 164 26.964 10.702 28.606 1.00 0.00 H +ATOM 496 OW SOL 165 23.957 28.645 23.912 1.00 0.00 O +ATOM 497 HW1 SOL 165 23.636 27.724 23.693 1.00 0.00 H +ATOM 498 HW2 SOL 165 24.334 28.551 24.833 1.00 0.00 H +ATOM 499 OW SOL 166 21.857 28.095 24.745 1.00 0.00 O +ATOM 500 HW1 SOL 166 21.651 27.780 23.818 1.00 0.00 H +ATOM 501 HW2 SOL 166 22.393 27.346 25.134 1.00 0.00 H +ATOM 502 OW SOL 167 14.267 8.489 17.721 1.00 0.00 O +ATOM 503 HW1 SOL 167 14.806 9.323 17.839 1.00 0.00 H +ATOM 504 HW2 SOL 167 14.352 8.289 16.745 1.00 0.00 H +ATOM 505 OW SOL 168 15.230 32.590 23.368 1.00 0.00 O +ATOM 506 HW1 SOL 168 15.697 33.435 23.630 1.00 0.00 H +ATOM 507 HW2 SOL 168 15.330 32.564 22.374 1.00 0.00 H +ATOM 508 OW SOL 169 20.692 18.024 12.789 1.00 0.00 O +ATOM 509 HW1 SOL 169 20.383 17.682 13.676 1.00 0.00 H +ATOM 510 HW2 SOL 169 21.344 17.331 12.483 1.00 0.00 H +ATOM 511 OW SOL 170 20.941 14.283 32.482 1.00 0.00 O +ATOM 512 HW1 SOL 170 20.807 15.094 31.913 1.00 0.00 H +ATOM 513 HW2 SOL 170 21.798 13.896 32.144 1.00 0.00 H +ATOM 514 OW SOL 171 20.572 24.087 21.759 1.00 0.00 O +ATOM 515 HW1 SOL 171 20.177 24.703 21.078 1.00 0.00 H +ATOM 516 HW2 SOL 171 21.047 23.401 21.209 1.00 0.00 H +ATOM 517 OW SOL 172 27.011 21.983 12.689 1.00 0.00 O +ATOM 518 HW1 SOL 172 26.589 21.796 13.576 1.00 0.00 H +ATOM 519 HW2 SOL 172 27.502 21.138 12.478 1.00 0.00 H +ATOM 520 OW SOL 173 27.873 21.492 26.173 1.00 0.00 O +ATOM 521 HW1 SOL 173 28.092 21.918 27.051 1.00 0.00 H +ATOM 522 HW2 SOL 173 26.908 21.715 26.036 1.00 0.00 H +ATOM 523 OW SOL 174 18.801 23.348 22.703 1.00 0.00 O +ATOM 524 HW1 SOL 174 18.700 24.180 22.157 1.00 0.00 H +ATOM 525 HW2 SOL 174 19.279 22.720 22.089 1.00 0.00 H +ATOM 526 OW SOL 175 28.842 13.423 18.022 1.00 0.00 O +ATOM 527 HW1 SOL 175 28.740 12.648 18.646 1.00 0.00 H +ATOM 528 HW2 SOL 175 28.519 14.202 18.559 1.00 0.00 H +ATOM 529 OW SOL 176 25.404 27.238 13.894 1.00 0.00 O +ATOM 530 HW1 SOL 176 25.057 28.141 13.642 1.00 0.00 H +ATOM 531 HW2 SOL 176 25.068 26.644 13.164 1.00 0.00 H +ATOM 532 OW SOL 177 13.648 31.004 20.523 1.00 0.00 O +ATOM 533 HW1 SOL 177 14.154 31.859 20.403 1.00 0.00 H +ATOM 534 HW2 SOL 177 13.311 30.798 19.605 1.00 0.00 H +ATOM 535 OW SOL 178 14.229 17.416 17.143 1.00 0.00 O +ATOM 536 HW1 SOL 178 13.948 16.941 16.310 1.00 0.00 H +ATOM 537 HW2 SOL 178 15.227 17.369 17.117 1.00 0.00 H +ATOM 538 OW SOL 179 15.646 10.903 29.696 1.00 0.00 O +ATOM 539 HW1 SOL 179 16.138 11.535 29.097 1.00 0.00 H +ATOM 540 HW2 SOL 179 16.141 10.966 30.562 1.00 0.00 H +ATOM 541 OW SOL 180 19.621 22.063 14.117 1.00 0.00 O +ATOM 542 HW1 SOL 180 19.137 22.720 14.695 1.00 0.00 H +ATOM 543 HW2 SOL 180 19.979 21.395 14.768 1.00 0.00 H +ATOM 544 OW SOL 181 30.397 26.314 19.886 1.00 0.00 O +ATOM 545 HW1 SOL 181 30.779 26.155 20.796 1.00 0.00 H +ATOM 546 HW2 SOL 181 30.028 25.421 19.626 1.00 0.00 H +ATOM 547 OW SOL 182 19.674 13.424 22.478 1.00 0.00 O +ATOM 548 HW1 SOL 182 18.963 12.986 21.929 1.00 0.00 H +ATOM 549 HW2 SOL 182 20.211 13.934 21.806 1.00 0.00 H +ATOM 550 OW SOL 183 18.668 14.883 20.010 1.00 0.00 O +ATOM 551 HW1 SOL 183 18.273 14.187 20.610 1.00 0.00 H +ATOM 552 HW2 SOL 183 19.045 15.557 20.645 1.00 0.00 H +ATOM 553 OW SOL 184 17.034 29.023 9.488 1.00 0.00 O +ATOM 554 HW1 SOL 184 17.506 29.166 10.358 1.00 0.00 H +ATOM 555 HW2 SOL 184 17.634 28.392 8.995 1.00 0.00 H +ATOM 556 OW SOL 185 22.961 20.786 25.713 1.00 0.00 O +ATOM 557 HW1 SOL 185 22.731 20.546 24.770 1.00 0.00 H +ATOM 558 HW2 SOL 185 22.071 20.838 26.166 1.00 0.00 H +ATOM 559 OW SOL 186 26.286 17.329 31.213 1.00 0.00 O +ATOM 560 HW1 SOL 186 26.404 17.825 32.073 1.00 0.00 H +ATOM 561 HW2 SOL 186 26.241 16.371 31.498 1.00 0.00 H +ATOM 562 OW SOL 187 27.580 14.914 14.672 1.00 0.00 O +ATOM 563 HW1 SOL 187 27.811 14.051 15.121 1.00 0.00 H +ATOM 564 HW2 SOL 187 27.719 14.720 13.701 1.00 0.00 H +ATOM 565 OW SOL 188 23.031 33.085 25.667 1.00 0.00 O +ATOM 566 HW1 SOL 188 23.825 32.541 25.398 1.00 0.00 H +ATOM 567 HW2 SOL 188 22.449 33.071 24.854 1.00 0.00 H +ATOM 568 OW SOL 189 15.597 15.370 30.674 1.00 0.00 O +ATOM 569 HW1 SOL 189 15.625 16.152 31.297 1.00 0.00 H +ATOM 570 HW2 SOL 189 15.518 14.583 31.286 1.00 0.00 H +ATOM 571 OW SOL 190 16.883 26.648 31.638 1.00 0.00 O +ATOM 572 HW1 SOL 190 16.297 26.276 32.357 1.00 0.00 H +ATOM 573 HW2 SOL 190 16.832 27.637 31.780 1.00 0.00 H +ATOM 574 OW SOL 191 19.861 24.244 32.586 1.00 0.00 O +ATOM 575 HW1 SOL 191 19.950 23.992 31.623 1.00 0.00 H +ATOM 576 HW2 SOL 191 20.144 25.202 32.606 1.00 0.00 H +ATOM 577 OW SOL 192 15.257 9.758 26.764 1.00 0.00 O +ATOM 578 HW1 SOL 192 14.827 10.581 27.136 1.00 0.00 H +ATOM 579 HW2 SOL 192 16.212 10.027 26.639 1.00 0.00 H +ATOM 580 OW SOL 193 21.738 19.826 33.281 1.00 0.00 O +ATOM 581 HW1 SOL 193 22.076 20.323 32.483 1.00 0.00 H +ATOM 582 HW2 SOL 193 20.856 20.258 33.472 1.00 0.00 H +ATOM 583 OW SOL 194 10.469 18.366 28.899 1.00 0.00 O +ATOM 584 HW1 SOL 194 11.297 18.486 28.352 1.00 0.00 H +ATOM 585 HW2 SOL 194 10.007 19.250 28.826 1.00 0.00 H +ATOM 586 OW SOL 195 19.058 31.288 28.229 1.00 0.00 O +ATOM 587 HW1 SOL 195 18.137 31.553 28.515 1.00 0.00 H +ATOM 588 HW2 SOL 195 19.157 31.712 27.329 1.00 0.00 H +ATOM 589 OW SOL 196 15.716 28.774 16.471 1.00 0.00 O +ATOM 590 HW1 SOL 196 15.871 28.372 17.373 1.00 0.00 H +ATOM 591 HW2 SOL 196 14.924 29.367 16.610 1.00 0.00 H +ATOM 592 OW SOL 197 15.165 21.070 10.861 1.00 0.00 O +ATOM 593 HW1 SOL 197 14.773 20.723 11.713 1.00 0.00 H +ATOM 594 HW2 SOL 197 14.363 21.299 10.309 1.00 0.00 H +ATOM 595 OW SOL 198 18.682 30.296 17.929 1.00 0.00 O +ATOM 596 HW1 SOL 198 18.616 30.245 16.933 1.00 0.00 H +ATOM 597 HW2 SOL 198 19.420 29.658 18.149 1.00 0.00 H +ATOM 598 OW SOL 199 25.446 15.251 13.605 1.00 0.00 O +ATOM 599 HW1 SOL 199 25.367 14.695 12.778 1.00 0.00 H +ATOM 600 HW2 SOL 199 25.061 14.668 14.320 1.00 0.00 H +ATOM 601 OW SOL 200 25.596 23.079 27.017 1.00 0.00 O +ATOM 602 HW1 SOL 200 24.713 23.143 27.480 1.00 0.00 H +ATOM 603 HW2 SOL 200 26.235 22.861 27.754 1.00 0.00 H +ATOM 604 OW SOL 201 23.494 11.771 21.543 1.00 0.00 O +ATOM 605 HW1 SOL 201 23.982 12.630 21.693 1.00 0.00 H +ATOM 606 HW2 SOL 201 24.210 11.143 21.237 1.00 0.00 H +ATOM 607 OW SOL 202 26.800 29.112 25.566 1.00 0.00 O +ATOM 608 HW1 SOL 202 26.671 30.102 25.515 1.00 0.00 H +ATOM 609 HW2 SOL 202 26.164 28.828 26.284 1.00 0.00 H +ATOM 610 OW SOL 203 26.261 24.860 10.711 1.00 0.00 O +ATOM 611 HW1 SOL 203 26.533 25.358 11.534 1.00 0.00 H +ATOM 612 HW2 SOL 203 27.110 24.432 10.402 1.00 0.00 H +ATOM 613 OW SOL 204 9.456 24.988 15.424 1.00 0.00 O +ATOM 614 HW1 SOL 204 10.300 24.942 15.958 1.00 0.00 H +ATOM 615 HW2 SOL 204 8.761 25.229 16.101 1.00 0.00 H +ATOM 616 OW SOL 205 21.383 27.255 22.046 1.00 0.00 O +ATOM 617 HW1 SOL 205 20.602 26.772 21.650 1.00 0.00 H +ATOM 618 HW2 SOL 205 22.099 26.558 22.080 1.00 0.00 H +ATOM 619 OW SOL 206 14.538 22.985 19.831 1.00 0.00 O +ATOM 620 HW1 SOL 206 13.872 23.579 20.283 1.00 0.00 H +ATOM 621 HW2 SOL 206 15.176 22.748 20.563 1.00 0.00 H +ATOM 622 OW SOL 207 12.256 23.724 21.874 1.00 0.00 O +ATOM 623 HW1 SOL 207 12.712 24.484 22.336 1.00 0.00 H +ATOM 624 HW2 SOL 207 12.160 23.034 22.592 1.00 0.00 H +ATOM 625 OW SOL 208 17.301 22.623 16.712 1.00 0.00 O +ATOM 626 HW1 SOL 208 16.786 22.266 15.933 1.00 0.00 H +ATOM 627 HW2 SOL 208 16.708 22.435 17.494 1.00 0.00 H +ATOM 628 OW SOL 209 27.289 17.023 25.562 1.00 0.00 O +ATOM 629 HW1 SOL 209 27.950 17.324 26.250 1.00 0.00 H +ATOM 630 HW2 SOL 209 26.475 16.802 26.098 1.00 0.00 H +ATOM 631 OW SOL 210 12.046 11.028 23.486 1.00 0.00 O +ATOM 632 HW1 SOL 210 12.209 11.923 23.901 1.00 0.00 H +ATOM 633 HW2 SOL 210 11.256 11.184 22.893 1.00 0.00 H +ATOM 634 OW SOL 211 12.971 23.755 12.904 1.00 0.00 O +ATOM 635 HW1 SOL 211 13.462 22.993 13.326 1.00 0.00 H +ATOM 636 HW2 SOL 211 12.946 23.511 11.935 1.00 0.00 H +ATOM 637 OW SOL 212 18.713 14.967 23.853 1.00 0.00 O +ATOM 638 HW1 SOL 212 18.097 15.333 23.155 1.00 0.00 H +ATOM 639 HW2 SOL 212 18.527 13.985 23.839 1.00 0.00 H +ATOM 640 OW SOL 213 17.844 16.429 18.517 1.00 0.00 O +ATOM 641 HW1 SOL 213 17.744 15.500 18.162 1.00 0.00 H +ATOM 642 HW2 SOL 213 16.981 16.870 18.271 1.00 0.00 H +ATOM 643 OW SOL 214 26.348 27.255 19.389 1.00 0.00 O +ATOM 644 HW1 SOL 214 26.764 27.895 18.744 1.00 0.00 H +ATOM 645 HW2 SOL 214 26.129 27.826 20.180 1.00 0.00 H +ATOM 646 OW SOL 215 19.468 25.203 11.319 1.00 0.00 O +ATOM 647 HW1 SOL 215 19.836 25.775 10.587 1.00 0.00 H +ATOM 648 HW2 SOL 215 20.233 24.606 11.560 1.00 0.00 H +ATOM 649 OW SOL 216 24.482 16.998 15.713 1.00 0.00 O +ATOM 650 HW1 SOL 216 23.782 16.352 15.411 1.00 0.00 H +ATOM 651 HW2 SOL 216 23.957 17.723 16.159 1.00 0.00 H +ATOM 652 OW SOL 217 22.863 24.643 26.438 1.00 0.00 O +ATOM 653 HW1 SOL 217 23.205 23.713 26.305 1.00 0.00 H +ATOM 654 HW2 SOL 217 23.295 24.934 27.291 1.00 0.00 H +ATOM 655 OW SOL 218 16.581 23.137 9.018 1.00 0.00 O +ATOM 656 HW1 SOL 218 15.746 22.632 9.233 1.00 0.00 H +ATOM 657 HW2 SOL 218 16.633 23.826 9.740 1.00 0.00 H +ATOM 658 OW SOL 219 12.098 27.383 14.371 1.00 0.00 O +ATOM 659 HW1 SOL 219 11.253 27.822 14.067 1.00 0.00 H +ATOM 660 HW2 SOL 219 12.162 26.569 13.793 1.00 0.00 H +ATOM 661 OW SOL 220 18.497 10.087 28.018 1.00 0.00 O +ATOM 662 HW1 SOL 220 19.198 10.734 28.318 1.00 0.00 H +ATOM 663 HW2 SOL 220 17.867 10.652 27.485 1.00 0.00 H +ATOM 664 OW SOL 221 23.758 24.161 29.453 1.00 0.00 O +ATOM 665 HW1 SOL 221 24.089 23.218 29.494 1.00 0.00 H +ATOM 666 HW2 SOL 221 24.587 24.695 29.288 1.00 0.00 H +ATOM 667 OW SOL 222 21.864 13.608 29.368 1.00 0.00 O +ATOM 668 HW1 SOL 222 21.386 12.750 29.559 1.00 0.00 H +ATOM 669 HW2 SOL 222 21.214 14.121 28.809 1.00 0.00 H +ATOM 670 OW SOL 223 29.881 27.987 21.278 1.00 0.00 O +ATOM 671 HW1 SOL 223 30.280 28.463 22.060 1.00 0.00 H +ATOM 672 HW2 SOL 223 28.896 28.064 21.433 1.00 0.00 H +ATOM 673 OW SOL 224 14.384 27.766 12.575 1.00 0.00 O +ATOM 674 HW1 SOL 224 13.656 27.745 13.259 1.00 0.00 H +ATOM 675 HW2 SOL 224 15.210 27.928 13.114 1.00 0.00 H +ATOM 676 OW SOL 225 17.381 25.415 12.307 1.00 0.00 O +ATOM 677 HW1 SOL 225 16.685 25.906 11.784 1.00 0.00 H +ATOM 678 HW2 SOL 225 17.361 24.493 11.919 1.00 0.00 H +ATOM 679 OW SOL 226 18.771 26.327 16.968 1.00 0.00 O +ATOM 680 HW1 SOL 226 19.165 26.197 17.878 1.00 0.00 H +ATOM 681 HW2 SOL 226 19.149 25.570 16.436 1.00 0.00 H +ATOM 682 OW SOL 227 26.894 25.793 22.690 1.00 0.00 O +ATOM 683 HW1 SOL 227 27.095 26.573 23.283 1.00 0.00 H +ATOM 684 HW2 SOL 227 26.892 25.014 23.317 1.00 0.00 H +ATOM 685 OW SOL 228 29.615 14.551 22.456 1.00 0.00 O +ATOM 686 HW1 SOL 228 29.405 13.573 22.445 1.00 0.00 H +ATOM 687 HW2 SOL 228 29.346 14.860 21.544 1.00 0.00 H +ATOM 688 OW SOL 229 14.566 25.605 27.425 1.00 0.00 O +ATOM 689 HW1 SOL 229 14.245 25.596 26.478 1.00 0.00 H +ATOM 690 HW2 SOL 229 15.214 24.844 27.462 1.00 0.00 H +ATOM 691 OW SOL 230 20.391 25.772 30.067 1.00 0.00 O +ATOM 692 HW1 SOL 230 21.375 25.748 29.888 1.00 0.00 H +ATOM 693 HW2 SOL 230 20.078 24.864 29.790 1.00 0.00 H +ATOM 694 OW SOL 231 23.233 14.897 21.299 1.00 0.00 O +ATOM 695 HW1 SOL 231 22.260 14.863 21.070 1.00 0.00 H +ATOM 696 HW2 SOL 231 23.269 14.533 22.230 1.00 0.00 H +ATOM 697 OW SOL 232 13.951 14.271 26.024 1.00 0.00 O +ATOM 698 HW1 SOL 232 13.866 15.163 26.468 1.00 0.00 H +ATOM 699 HW2 SOL 232 13.345 13.682 26.559 1.00 0.00 H +ATOM 700 OW SOL 233 28.373 27.959 24.651 1.00 0.00 O +ATOM 701 HW1 SOL 233 27.950 28.614 24.025 1.00 0.00 H +ATOM 702 HW2 SOL 233 28.738 27.253 24.044 1.00 0.00 H +ATOM 703 OW SOL 234 25.500 16.383 23.895 1.00 0.00 O +ATOM 704 HW1 SOL 234 25.500 17.138 23.239 1.00 0.00 H +ATOM 705 HW2 SOL 234 24.639 15.909 23.710 1.00 0.00 H +ATOM 706 OW SOL 235 28.002 12.440 13.022 1.00 0.00 O +ATOM 707 HW1 SOL 235 28.815 12.998 12.852 1.00 0.00 H +ATOM 708 HW2 SOL 235 28.343 11.502 12.958 1.00 0.00 H +ATOM 709 OW SOL 236 18.282 22.984 28.431 1.00 0.00 O +ATOM 710 HW1 SOL 236 17.839 22.956 27.535 1.00 0.00 H +ATOM 711 HW2 SOL 236 17.744 22.345 28.980 1.00 0.00 H +ATOM 712 OW SOL 237 15.334 10.807 19.052 1.00 0.00 O +ATOM 713 HW1 SOL 237 16.230 10.739 18.613 1.00 0.00 H +ATOM 714 HW2 SOL 237 15.543 10.729 20.027 1.00 0.00 H +ATOM 715 OW SOL 238 26.453 20.193 17.035 1.00 0.00 O +ATOM 716 HW1 SOL 238 27.285 19.738 16.718 1.00 0.00 H +ATOM 717 HW2 SOL 238 26.145 20.706 16.234 1.00 0.00 H +ATOM 718 OW SOL 239 10.845 27.204 26.439 1.00 0.00 O +ATOM 719 HW1 SOL 239 11.492 26.526 26.787 1.00 0.00 H +ATOM 720 HW2 SOL 239 10.226 27.356 27.209 1.00 0.00 H +ATOM 721 OW SOL 240 23.318 20.552 29.910 1.00 0.00 O +ATOM 722 HW1 SOL 240 23.322 19.973 29.095 1.00 0.00 H +ATOM 723 HW2 SOL 240 24.208 20.374 30.330 1.00 0.00 H +ATOM 724 OW SOL 241 12.360 11.799 19.506 1.00 0.00 O +ATOM 725 HW1 SOL 241 11.587 12.232 19.969 1.00 0.00 H +ATOM 726 HW2 SOL 241 12.913 11.439 20.258 1.00 0.00 H +ATOM 727 OW SOL 242 10.015 16.482 23.582 1.00 0.00 O +ATOM 728 HW1 SOL 242 9.278 17.021 23.174 1.00 0.00 H +ATOM 729 HW2 SOL 242 10.842 16.856 23.162 1.00 0.00 H +ATOM 730 OW SOL 243 24.378 12.205 18.326 1.00 0.00 O +ATOM 731 HW1 SOL 243 24.260 11.939 19.283 1.00 0.00 H +ATOM 732 HW2 SOL 243 24.465 11.331 17.848 1.00 0.00 H +ATOM 733 OW SOL 244 27.338 13.664 23.454 1.00 0.00 O +ATOM 734 HW1 SOL 244 28.230 13.837 23.870 1.00 0.00 H +ATOM 735 HW2 SOL 244 27.455 13.969 22.509 1.00 0.00 H +ATOM 736 OW SOL 245 16.940 13.384 31.601 1.00 0.00 O +ATOM 737 HW1 SOL 245 17.109 13.112 30.654 1.00 0.00 H +ATOM 738 HW2 SOL 245 17.669 12.928 32.111 1.00 0.00 H +ATOM 739 OW SOL 246 32.005 13.657 23.624 1.00 0.00 O +ATOM 740 HW1 SOL 246 32.257 13.911 24.558 1.00 0.00 H +ATOM 741 HW2 SOL 246 31.963 14.533 23.145 1.00 0.00 H +ATOM 742 OW SOL 247 28.888 16.640 31.052 1.00 0.00 O +ATOM 743 HW1 SOL 247 28.877 16.525 30.058 1.00 0.00 H +ATOM 744 HW2 SOL 247 28.475 17.540 31.190 1.00 0.00 H +ATOM 745 OW SOL 248 30.517 21.634 27.971 1.00 0.00 O +ATOM 746 HW1 SOL 248 30.413 20.686 27.671 1.00 0.00 H +ATOM 747 HW2 SOL 248 29.614 21.868 28.330 1.00 0.00 H +ATOM 748 OW SOL 249 29.278 25.405 14.874 1.00 0.00 O +ATOM 749 HW1 SOL 249 30.211 25.764 14.901 1.00 0.00 H +ATOM 750 HW2 SOL 249 28.781 25.992 15.513 1.00 0.00 H +ATOM 751 OW SOL 250 28.968 21.899 14.796 1.00 0.00 O +ATOM 752 HW1 SOL 250 28.346 22.644 14.559 1.00 0.00 H +ATOM 753 HW2 SOL 250 28.495 21.082 14.467 1.00 0.00 H +ATOM 754 OW SOL 251 14.191 11.981 16.094 1.00 0.00 O +ATOM 755 HW1 SOL 251 14.407 12.074 15.122 1.00 0.00 H +ATOM 756 HW2 SOL 251 14.275 10.999 16.261 1.00 0.00 H +ATOM 757 OW SOL 252 17.788 32.955 15.832 1.00 0.00 O +ATOM 758 HW1 SOL 252 17.315 32.902 14.953 1.00 0.00 H +ATOM 759 HW2 SOL 252 18.279 33.824 15.785 1.00 0.00 H +ATOM 760 OW SOL 253 14.053 32.614 18.037 1.00 0.00 O +ATOM 761 HW1 SOL 253 14.707 32.156 18.638 1.00 0.00 H +ATOM 762 HW2 SOL 253 13.297 32.849 18.647 1.00 0.00 H +ATOM 763 OW SOL 254 15.162 6.761 17.608 1.00 0.00 O +ATOM 764 HW1 SOL 254 16.124 6.787 17.336 1.00 0.00 H +ATOM 765 HW2 SOL 254 15.183 6.326 18.508 1.00 0.00 H +ATOM 766 OW SOL 255 23.403 24.435 19.289 1.00 0.00 O +ATOM 767 HW1 SOL 255 22.966 24.938 20.034 1.00 0.00 H +ATOM 768 HW2 SOL 255 24.203 24.019 19.721 1.00 0.00 H +ATOM 769 OW SOL 256 11.933 18.281 8.865 1.00 0.00 O +ATOM 770 HW1 SOL 256 12.169 18.288 7.894 1.00 0.00 H +ATOM 771 HW2 SOL 256 11.288 17.520 8.945 1.00 0.00 H +ATOM 772 OW SOL 257 17.352 17.223 12.875 1.00 0.00 O +ATOM 773 HW1 SOL 257 17.075 17.788 12.098 1.00 0.00 H +ATOM 774 HW2 SOL 257 16.594 16.579 12.980 1.00 0.00 H +ATOM 775 OW SOL 258 20.845 31.014 24.506 1.00 0.00 O +ATOM 776 HW1 SOL 258 21.494 30.971 23.747 1.00 0.00 H +ATOM 777 HW2 SOL 258 21.299 31.607 25.171 1.00 0.00 H +ATOM 778 OW SOL 259 16.173 30.639 14.579 1.00 0.00 O +ATOM 779 HW1 SOL 259 17.087 31.003 14.755 1.00 0.00 H +ATOM 780 HW2 SOL 259 15.597 31.456 14.545 1.00 0.00 H +ATOM 781 OW SOL 260 26.861 14.882 24.781 1.00 0.00 O +ATOM 782 HW1 SOL 260 27.331 15.619 24.295 1.00 0.00 H +ATOM 783 HW2 SOL 260 27.066 15.066 25.742 1.00 0.00 H +ATOM 784 OW SOL 261 20.147 18.767 8.642 1.00 0.00 O +ATOM 785 HW1 SOL 261 19.932 18.177 7.865 1.00 0.00 H +ATOM 786 HW2 SOL 261 19.754 18.282 9.423 1.00 0.00 H +ATOM 787 OW SOL 262 16.330 11.853 15.027 1.00 0.00 O +ATOM 788 HW1 SOL 262 16.561 11.180 15.729 1.00 0.00 H +ATOM 789 HW2 SOL 262 16.187 12.696 15.546 1.00 0.00 H +ATOM 790 OW SOL 263 19.998 14.127 14.342 1.00 0.00 O +ATOM 791 HW1 SOL 263 19.093 13.932 13.964 1.00 0.00 H +ATOM 792 HW2 SOL 263 20.377 14.802 13.709 1.00 0.00 H +ATOM 793 OW SOL 264 15.286 6.974 21.690 1.00 0.00 O +ATOM 794 HW1 SOL 264 14.490 6.733 21.134 1.00 0.00 H +ATOM 795 HW2 SOL 264 15.987 7.198 21.013 1.00 0.00 H +ATOM 796 OW SOL 265 22.572 20.878 22.776 1.00 0.00 O +ATOM 797 HW1 SOL 265 22.895 20.110 22.224 1.00 0.00 H +ATOM 798 HW2 SOL 265 21.659 21.062 22.413 1.00 0.00 H +ATOM 799 OW SOL 266 13.021 22.353 8.271 1.00 0.00 O +ATOM 800 HW1 SOL 266 13.103 21.539 7.695 1.00 0.00 H +ATOM 801 HW2 SOL 266 12.965 23.103 7.612 1.00 0.00 H +ATOM 802 OW SOL 267 29.306 12.539 20.816 1.00 0.00 O +ATOM 803 HW1 SOL 267 29.850 13.011 20.123 1.00 0.00 H +ATOM 804 HW2 SOL 267 29.587 11.583 20.726 1.00 0.00 H +ATOM 805 OW SOL 268 27.591 8.306 19.715 1.00 0.00 O +ATOM 806 HW1 SOL 268 26.981 8.960 20.162 1.00 0.00 H +ATOM 807 HW2 SOL 268 28.102 7.902 20.473 1.00 0.00 H +ATOM 808 OW SOL 269 14.625 19.150 27.877 1.00 0.00 O +ATOM 809 HW1 SOL 269 14.905 19.901 28.474 1.00 0.00 H +ATOM 810 HW2 SOL 269 14.485 18.387 28.507 1.00 0.00 H +ATOM 811 OW SOL 270 15.053 18.138 11.940 1.00 0.00 O +ATOM 812 HW1 SOL 270 14.083 18.294 12.126 1.00 0.00 H +ATOM 813 HW2 SOL 270 15.179 18.501 11.017 1.00 0.00 H +ATOM 814 OW SOL 271 20.480 10.066 25.281 1.00 0.00 O +ATOM 815 HW1 SOL 271 20.492 10.653 26.090 1.00 0.00 H +ATOM 816 HW2 SOL 271 20.115 9.200 25.622 1.00 0.00 H +ATOM 817 OW SOL 272 16.687 16.821 21.152 1.00 0.00 O +ATOM 818 HW1 SOL 272 17.392 17.113 20.506 1.00 0.00 H +ATOM 819 HW2 SOL 272 16.033 16.326 20.580 1.00 0.00 H +ATOM 820 OW SOL 273 20.496 9.997 18.857 1.00 0.00 O +ATOM 821 HW1 SOL 273 19.529 9.992 19.113 1.00 0.00 H +ATOM 822 HW2 SOL 273 20.580 10.799 18.267 1.00 0.00 H +ATOM 823 OW SOL 274 25.891 27.591 29.791 1.00 0.00 O +ATOM 824 HW1 SOL 274 25.008 27.972 30.067 1.00 0.00 H +ATOM 825 HW2 SOL 274 26.443 27.649 30.622 1.00 0.00 H +ATOM 826 OW SOL 275 10.510 26.690 23.469 1.00 0.00 O +ATOM 827 HW1 SOL 275 9.710 26.679 24.068 1.00 0.00 H +ATOM 828 HW2 SOL 275 11.238 27.046 24.054 1.00 0.00 H +ATOM 829 OW SOL 276 25.856 13.235 20.210 1.00 0.00 O +ATOM 830 HW1 SOL 276 26.425 12.798 19.514 1.00 0.00 H +ATOM 831 HW2 SOL 276 25.294 13.876 19.686 1.00 0.00 H +ATOM 832 OW SOL 277 10.188 21.626 13.254 1.00 0.00 O +ATOM 833 HW1 SOL 277 10.108 20.717 12.847 1.00 0.00 H +ATOM 834 HW2 SOL 277 10.441 21.439 14.203 1.00 0.00 H +ATOM 835 OW SOL 278 13.376 16.662 19.239 1.00 0.00 O +ATOM 836 HW1 SOL 278 12.555 16.358 18.757 1.00 0.00 H +ATOM 837 HW2 SOL 278 13.509 17.597 18.911 1.00 0.00 H +ATOM 838 OW SOL 279 19.716 33.214 25.227 1.00 0.00 O +ATOM 839 HW1 SOL 279 20.555 33.286 25.766 1.00 0.00 H +ATOM 840 HW2 SOL 279 18.992 33.211 25.917 1.00 0.00 H +ATOM 841 OW SOL 280 21.318 16.043 23.168 1.00 0.00 O +ATOM 842 HW1 SOL 280 20.740 15.644 22.456 1.00 0.00 H +ATOM 843 HW2 SOL 280 21.291 15.365 23.902 1.00 0.00 H +ATOM 844 OW SOL 281 29.072 25.241 18.007 1.00 0.00 O +ATOM 845 HW1 SOL 281 29.017 24.363 18.482 1.00 0.00 H +ATOM 846 HW2 SOL 281 28.392 25.159 17.279 1.00 0.00 H +ATOM 847 OW SOL 282 16.906 12.470 24.437 1.00 0.00 O +ATOM 848 HW1 SOL 282 16.760 13.426 24.688 1.00 0.00 H +ATOM 849 HW2 SOL 282 17.418 12.526 23.580 1.00 0.00 H +ATOM 850 OW SOL 283 11.005 16.545 20.975 1.00 0.00 O +ATOM 851 HW1 SOL 283 11.185 17.280 20.321 1.00 0.00 H +ATOM 852 HW2 SOL 283 11.645 15.826 20.704 1.00 0.00 H +ATOM 853 OW SOL 284 19.808 19.268 16.414 1.00 0.00 O +ATOM 854 HW1 SOL 284 18.955 18.964 16.838 1.00 0.00 H +ATOM 855 HW2 SOL 284 19.515 19.632 15.530 1.00 0.00 H +ATOM 856 OW SOL 285 19.928 17.083 32.305 1.00 0.00 O +ATOM 857 HW1 SOL 285 19.062 17.537 32.093 1.00 0.00 H +ATOM 858 HW2 SOL 285 20.282 16.821 31.407 1.00 0.00 H +ATOM 859 OW SOL 286 21.167 10.656 13.563 1.00 0.00 O +ATOM 860 HW1 SOL 286 22.068 10.422 13.199 1.00 0.00 H +ATOM 861 HW2 SOL 286 20.751 11.196 12.831 1.00 0.00 H +ATOM 862 OW SOL 287 25.467 23.335 16.932 1.00 0.00 O +ATOM 863 HW1 SOL 287 25.022 24.043 16.383 1.00 0.00 H +ATOM 864 HW2 SOL 287 25.864 22.722 16.249 1.00 0.00 H +ATOM 865 OW SOL 288 11.779 10.659 26.429 1.00 0.00 O +ATOM 866 HW1 SOL 288 11.727 9.775 25.964 1.00 0.00 H +ATOM 867 HW2 SOL 288 11.701 11.322 25.684 1.00 0.00 H +ATOM 868 OW SOL 289 20.631 25.552 23.948 1.00 0.00 O +ATOM 869 HW1 SOL 289 20.171 26.439 23.917 1.00 0.00 H +ATOM 870 HW2 SOL 289 21.576 25.768 23.702 1.00 0.00 H +ATOM 871 OW SOL 290 31.043 16.337 17.275 1.00 0.00 O +ATOM 872 HW1 SOL 290 31.810 15.800 17.627 1.00 0.00 H +ATOM 873 HW2 SOL 290 30.548 16.609 18.100 1.00 0.00 H +ATOM 874 OW SOL 291 12.491 25.394 18.555 1.00 0.00 O +ATOM 875 HW1 SOL 291 11.721 25.934 18.215 1.00 0.00 H +ATOM 876 HW2 SOL 291 12.354 24.497 18.136 1.00 0.00 H +ATOM 877 OW SOL 292 25.292 13.571 16.035 1.00 0.00 O +ATOM 878 HW1 SOL 292 25.055 12.601 16.090 1.00 0.00 H +ATOM 879 HW2 SOL 292 24.754 13.987 16.769 1.00 0.00 H +ATOM 880 OW SOL 293 9.792 18.248 17.146 1.00 0.00 O +ATOM 881 HW1 SOL 293 10.249 17.869 17.951 1.00 0.00 H +ATOM 882 HW2 SOL 293 9.494 17.438 16.641 1.00 0.00 H +ATOM 883 OW SOL 294 17.876 26.066 14.738 1.00 0.00 O +ATOM 884 HW1 SOL 294 18.251 26.859 15.218 1.00 0.00 H +ATOM 885 HW2 SOL 294 17.107 26.444 14.222 1.00 0.00 H +ATOM 886 OW SOL 295 13.351 26.592 29.897 1.00 0.00 O +ATOM 887 HW1 SOL 295 13.162 26.831 30.850 1.00 0.00 H +ATOM 888 HW2 SOL 295 12.534 26.092 29.613 1.00 0.00 H +ATOM 889 OW SOL 296 12.037 28.641 18.185 1.00 0.00 O +ATOM 890 HW1 SOL 296 12.138 29.311 18.919 1.00 0.00 H +ATOM 891 HW2 SOL 296 11.798 27.798 18.666 1.00 0.00 H +ATOM 892 OW SOL 297 13.949 14.903 14.018 1.00 0.00 O +ATOM 893 HW1 SOL 297 13.391 14.944 14.846 1.00 0.00 H +ATOM 894 HW2 SOL 297 13.286 15.029 13.280 1.00 0.00 H +ATOM 895 OW SOL 298 24.441 9.774 18.896 1.00 0.00 O +ATOM 896 HW1 SOL 298 24.484 8.795 18.698 1.00 0.00 H +ATOM 897 HW2 SOL 298 23.461 9.959 18.959 1.00 0.00 H +ATOM 898 OW SOL 299 24.825 20.625 13.710 1.00 0.00 O +ATOM 899 HW1 SOL 299 24.699 19.834 13.111 1.00 0.00 H +ATOM 900 HW2 SOL 299 24.759 21.405 13.087 1.00 0.00 H +ATOM 901 OW SOL 300 30.311 15.797 23.908 1.00 0.00 O +ATOM 902 HW1 SOL 300 30.013 16.347 23.128 1.00 0.00 H +ATOM 903 HW2 SOL 300 31.248 16.106 24.070 1.00 0.00 H +ATOM 904 OW SOL 301 14.689 25.210 19.062 1.00 0.00 O +ATOM 905 HW1 SOL 301 14.868 24.486 18.395 1.00 0.00 H +ATOM 906 HW2 SOL 301 15.310 25.943 18.787 1.00 0.00 H +ATOM 907 OW SOL 302 25.131 30.384 14.211 1.00 0.00 O +ATOM 908 HW1 SOL 302 25.229 30.043 15.146 1.00 0.00 H +ATOM 909 HW2 SOL 302 24.835 31.331 14.335 1.00 0.00 H +ATOM 910 OW SOL 303 26.817 28.630 15.931 1.00 0.00 O +ATOM 911 HW1 SOL 303 26.854 29.598 16.177 1.00 0.00 H +ATOM 912 HW2 SOL 303 27.762 28.323 16.039 1.00 0.00 H +ATOM 913 OW SOL 304 25.870 28.779 23.498 1.00 0.00 O +ATOM 914 HW1 SOL 304 26.007 28.035 24.152 1.00 0.00 H +ATOM 915 HW2 SOL 304 26.345 28.462 22.677 1.00 0.00 H +ATOM 916 OW SOL 305 21.224 20.028 20.919 1.00 0.00 O +ATOM 917 HW1 SOL 305 20.868 19.663 20.059 1.00 0.00 H +ATOM 918 HW2 SOL 305 21.455 19.210 21.445 1.00 0.00 H +ATOM 919 OW SOL 306 23.951 18.581 19.460 1.00 0.00 O +ATOM 920 HW1 SOL 306 24.755 18.081 19.139 1.00 0.00 H +ATOM 921 HW2 SOL 306 23.703 19.155 18.679 1.00 0.00 H +ATOM 922 OW SOL 307 14.745 23.638 10.984 1.00 0.00 O +ATOM 923 HW1 SOL 307 14.721 24.346 11.689 1.00 0.00 H +ATOM 924 HW2 SOL 307 14.730 22.785 11.506 1.00 0.00 H +ATOM 925 OW SOL 308 20.995 28.107 28.584 1.00 0.00 O +ATOM 926 HW1 SOL 308 21.030 29.030 28.201 1.00 0.00 H +ATOM 927 HW2 SOL 308 20.408 28.206 29.388 1.00 0.00 H +ATOM 928 OW SOL 309 21.468 30.225 29.577 1.00 0.00 O +ATOM 929 HW1 SOL 309 22.120 30.435 28.848 1.00 0.00 H +ATOM 930 HW2 SOL 309 20.824 30.989 29.546 1.00 0.00 H +ATOM 931 OW SOL 310 24.896 27.982 17.390 1.00 0.00 O +ATOM 932 HW1 SOL 310 25.409 28.790 17.677 1.00 0.00 H +ATOM 933 HW2 SOL 310 24.781 28.112 16.405 1.00 0.00 H +ATOM 934 OW SOL 311 10.694 13.902 19.257 1.00 0.00 O +ATOM 935 HW1 SOL 311 9.883 14.455 19.452 1.00 0.00 H +ATOM 936 HW2 SOL 311 11.300 14.094 20.029 1.00 0.00 H +ATOM 937 OW SOL 312 12.486 10.419 18.077 1.00 0.00 O +ATOM 938 HW1 SOL 312 11.824 11.058 17.686 1.00 0.00 H +ATOM 939 HW2 SOL 312 12.027 10.075 18.896 1.00 0.00 H +ATOM 940 OW SOL 313 21.726 12.250 26.675 1.00 0.00 O +ATOM 941 HW1 SOL 313 21.308 12.626 25.848 1.00 0.00 H +ATOM 942 HW2 SOL 313 21.836 13.048 27.268 1.00 0.00 H +ATOM 943 OW SOL 314 20.056 23.431 18.133 1.00 0.00 O +ATOM 944 HW1 SOL 314 19.555 24.081 17.561 1.00 0.00 H +ATOM 945 HW2 SOL 314 19.366 23.106 18.780 1.00 0.00 H +ATOM 946 OW SOL 315 8.353 22.549 12.108 1.00 0.00 O +ATOM 947 HW1 SOL 315 7.981 23.298 12.656 1.00 0.00 H +ATOM 948 HW2 SOL 315 8.381 21.780 12.747 1.00 0.00 H +ATOM 949 OW SOL 316 23.066 24.865 12.477 1.00 0.00 O +ATOM 950 HW1 SOL 316 23.923 24.801 11.966 1.00 0.00 H +ATOM 951 HW2 SOL 316 22.364 24.788 11.770 1.00 0.00 H +ATOM 952 OW SOL 317 21.609 21.802 31.335 1.00 0.00 O +ATOM 953 HW1 SOL 317 20.981 21.226 30.812 1.00 0.00 H +ATOM 954 HW2 SOL 317 22.229 22.167 30.639 1.00 0.00 H +ATOM 955 OW SOL 318 11.152 12.741 16.477 1.00 0.00 O +ATOM 956 HW1 SOL 318 10.489 13.482 16.374 1.00 0.00 H +ATOM 957 HW2 SOL 318 11.749 12.847 15.682 1.00 0.00 H +ATOM 958 OW SOL 319 16.479 19.355 30.032 1.00 0.00 O +ATOM 959 HW1 SOL 319 15.718 19.991 30.156 1.00 0.00 H +ATOM 960 HW2 SOL 319 17.195 19.922 29.624 1.00 0.00 H +ATOM 961 OW SOL 320 16.511 25.983 28.210 1.00 0.00 O +ATOM 962 HW1 SOL 320 15.788 26.358 28.790 1.00 0.00 H +ATOM 963 HW2 SOL 320 17.095 26.773 28.022 1.00 0.00 H +ATOM 964 OW SOL 321 11.555 9.180 21.060 1.00 0.00 O +ATOM 965 HW1 SOL 321 11.639 8.600 21.869 1.00 0.00 H +ATOM 966 HW2 SOL 321 12.093 9.990 21.293 1.00 0.00 H +ATOM 967 OW SOL 322 29.258 22.693 23.080 1.00 0.00 O +ATOM 968 HW1 SOL 322 28.713 23.180 23.763 1.00 0.00 H +ATOM 969 HW2 SOL 322 28.812 22.924 22.215 1.00 0.00 H +ATOM 970 OW SOL 323 15.293 7.604 25.247 1.00 0.00 O +ATOM 971 HW1 SOL 323 15.848 8.208 24.676 1.00 0.00 H +ATOM 972 HW2 SOL 323 14.580 7.280 24.626 1.00 0.00 H +ATOM 973 OW SOL 324 16.703 32.803 18.354 1.00 0.00 O +ATOM 974 HW1 SOL 324 16.126 33.380 18.931 1.00 0.00 H +ATOM 975 HW2 SOL 324 17.349 32.396 18.999 1.00 0.00 H +ATOM 976 OW SOL 325 13.842 12.645 18.127 1.00 0.00 O +ATOM 977 HW1 SOL 325 14.323 13.243 17.486 1.00 0.00 H +ATOM 978 HW2 SOL 325 12.897 12.662 17.801 1.00 0.00 H +ATOM 979 OW SOL 326 14.556 13.983 8.009 1.00 0.00 O +ATOM 980 HW1 SOL 326 14.206 14.169 8.926 1.00 0.00 H +ATOM 981 HW2 SOL 326 14.445 14.854 7.532 1.00 0.00 H +ATOM 982 OW SOL 327 27.488 22.281 18.419 1.00 0.00 O +ATOM 983 HW1 SOL 327 26.914 22.997 18.815 1.00 0.00 H +ATOM 984 HW2 SOL 327 27.033 21.434 18.693 1.00 0.00 H +ATOM 985 OW SOL 328 20.380 31.224 13.120 1.00 0.00 O +ATOM 986 HW1 SOL 328 20.139 30.588 13.853 1.00 0.00 H +ATOM 987 HW2 SOL 328 20.743 32.019 13.608 1.00 0.00 H +ATOM 988 OW SOL 329 28.233 19.659 23.418 1.00 0.00 O +ATOM 989 HW1 SOL 329 27.999 19.815 22.459 1.00 0.00 H +ATOM 990 HW2 SOL 329 28.599 18.729 23.424 1.00 0.00 H +ATOM 991 OW SOL 330 27.613 9.786 25.228 1.00 0.00 O +ATOM 992 HW1 SOL 330 28.516 9.582 25.605 1.00 0.00 H +ATOM 993 HW2 SOL 330 27.816 10.233 24.357 1.00 0.00 H +ATOM 994 OW SOL 331 26.953 11.666 23.287 1.00 0.00 O +ATOM 995 HW1 SOL 331 27.240 10.967 22.632 1.00 0.00 H +ATOM 996 HW2 SOL 331 26.091 12.004 22.908 1.00 0.00 H +ATOM 997 OW SOL 332 17.325 7.120 22.392 1.00 0.00 O +ATOM 998 HW1 SOL 332 17.426 8.040 22.770 1.00 0.00 H +ATOM 999 HW2 SOL 332 17.048 6.571 23.181 1.00 0.00 H +ATOM 1000 OW SOL 333 11.304 17.823 11.869 1.00 0.00 O +ATOM 1001 HW1 SOL 333 11.740 18.013 12.749 1.00 0.00 H +ATOM 1002 HW2 SOL 333 10.327 17.871 12.075 1.00 0.00 H +ATOM 1003 OW SOL 334 30.392 14.897 18.837 1.00 0.00 O +ATOM 1004 HW1 SOL 334 30.071 15.409 19.634 1.00 0.00 H +ATOM 1005 HW2 SOL 334 31.097 14.295 19.212 1.00 0.00 H +ATOM 1006 OW SOL 335 20.738 13.693 19.175 1.00 0.00 O +ATOM 1007 HW1 SOL 335 19.925 13.716 18.593 1.00 0.00 H +ATOM 1008 HW2 SOL 335 20.469 14.225 19.977 1.00 0.00 H +ATOM 1009 OW SOL 336 22.146 8.872 20.606 1.00 0.00 O +ATOM 1010 HW1 SOL 336 22.323 8.101 19.994 1.00 0.00 H +ATOM 1011 HW2 SOL 336 21.919 9.621 19.984 1.00 0.00 H +ATOM 1012 OW SOL 337 17.898 29.877 12.282 1.00 0.00 O +ATOM 1013 HW1 SOL 337 18.653 29.401 12.733 1.00 0.00 H +ATOM 1014 HW2 SOL 337 17.369 30.254 13.042 1.00 0.00 H +ATOM 1015 OW SOL 338 9.579 23.791 27.081 1.00 0.00 O +ATOM 1016 HW1 SOL 338 9.173 24.458 27.705 1.00 0.00 H +ATOM 1017 HW2 SOL 338 8.955 23.789 26.299 1.00 0.00 H +ATOM 1018 OW SOL 339 18.804 7.349 14.881 1.00 0.00 O +ATOM 1019 HW1 SOL 339 18.160 6.979 15.551 1.00 0.00 H +ATOM 1020 HW2 SOL 339 19.408 7.927 15.429 1.00 0.00 H +ATOM 1021 OW SOL 340 17.958 31.886 24.386 1.00 0.00 O +ATOM 1022 HW1 SOL 340 18.675 31.220 24.183 1.00 0.00 H +ATOM 1023 HW2 SOL 340 18.213 32.682 23.837 1.00 0.00 H +ATOM 1024 OW SOL 341 25.496 25.147 30.905 1.00 0.00 O +ATOM 1025 HW1 SOL 341 25.379 25.434 31.855 1.00 0.00 H +ATOM 1026 HW2 SOL 341 26.139 25.816 30.533 1.00 0.00 H +ATOM 1027 OW SOL 342 22.647 25.090 16.394 1.00 0.00 O +ATOM 1028 HW1 SOL 342 22.824 25.814 17.061 1.00 0.00 H +ATOM 1029 HW2 SOL 342 22.426 25.589 15.557 1.00 0.00 H +ATOM 1030 OW SOL 343 7.347 20.812 17.781 1.00 0.00 O +ATOM 1031 HW1 SOL 343 7.132 20.349 18.640 1.00 0.00 H +ATOM 1032 HW2 SOL 343 7.366 20.070 17.111 1.00 0.00 H +ATOM 1033 OW SOL 344 15.251 10.366 24.890 1.00 0.00 O +ATOM 1034 HW1 SOL 344 14.474 9.836 24.551 1.00 0.00 H +ATOM 1035 HW2 SOL 344 16.010 10.071 24.309 1.00 0.00 H +ATOM 1036 OW SOL 345 13.711 29.075 24.741 1.00 0.00 O +ATOM 1037 HW1 SOL 345 12.999 28.666 25.312 1.00 0.00 H +ATOM 1038 HW2 SOL 345 13.198 29.521 24.008 1.00 0.00 H +ATOM 1039 OW SOL 346 12.199 23.930 24.988 1.00 0.00 O +ATOM 1040 HW1 SOL 346 12.707 23.203 25.448 1.00 0.00 H +ATOM 1041 HW2 SOL 346 12.905 24.433 24.490 1.00 0.00 H +ATOM 1042 OW SOL 347 30.271 18.583 18.904 1.00 0.00 O +ATOM 1043 HW1 SOL 347 29.513 19.052 19.356 1.00 0.00 H +ATOM 1044 HW2 SOL 347 30.661 18.013 19.627 1.00 0.00 H +ATOM 1045 OW SOL 348 18.452 13.467 15.734 1.00 0.00 O +ATOM 1046 HW1 SOL 348 18.745 13.009 16.573 1.00 0.00 H +ATOM 1047 HW2 SOL 348 18.019 14.306 16.061 1.00 0.00 H +ATOM 1048 OW SOL 349 27.608 25.406 21.006 1.00 0.00 O +ATOM 1049 HW1 SOL 349 28.239 25.387 20.230 1.00 0.00 H +ATOM 1050 HW2 SOL 349 26.879 26.019 20.703 1.00 0.00 H +ATOM 1051 OW SOL 350 29.293 13.162 26.803 1.00 0.00 O +ATOM 1052 HW1 SOL 350 28.984 12.418 27.395 1.00 0.00 H +ATOM 1053 HW2 SOL 350 28.454 13.670 26.605 1.00 0.00 H +ATOM 1054 OW SOL 351 25.367 16.306 20.113 1.00 0.00 O +ATOM 1055 HW1 SOL 351 25.891 17.140 20.287 1.00 0.00 H +ATOM 1056 HW2 SOL 351 24.438 16.548 20.392 1.00 0.00 H +ATOM 1057 OW SOL 352 30.822 27.105 23.424 1.00 0.00 O +ATOM 1058 HW1 SOL 352 31.202 27.871 23.943 1.00 0.00 H +ATOM 1059 HW2 SOL 352 30.581 26.439 24.130 1.00 0.00 H +ATOM 1060 OW SOL 353 23.941 14.747 25.295 1.00 0.00 O +ATOM 1061 HW1 SOL 353 24.843 15.162 25.416 1.00 0.00 H +ATOM 1062 HW2 SOL 353 23.374 15.211 25.975 1.00 0.00 H +ATOM 1063 OW SOL 354 13.604 17.251 21.190 1.00 0.00 O +ATOM 1064 HW1 SOL 354 12.826 17.862 21.334 1.00 0.00 H +ATOM 1065 HW2 SOL 354 13.569 16.634 21.976 1.00 0.00 H +ATOM 1066 OW SOL 355 18.949 7.925 24.760 1.00 0.00 O +ATOM 1067 HW1 SOL 355 19.061 8.403 23.889 1.00 0.00 H +ATOM 1068 HW2 SOL 355 17.959 7.917 24.900 1.00 0.00 H +ATOM 1069 OW SOL 356 8.916 14.706 23.338 1.00 0.00 O +ATOM 1070 HW1 SOL 356 9.277 14.271 24.163 1.00 0.00 H +ATOM 1071 HW2 SOL 356 8.325 15.430 23.693 1.00 0.00 H +ATOM 1072 OW SOL 357 26.796 12.444 17.183 1.00 0.00 O +ATOM 1073 HW1 SOL 357 27.461 12.928 16.616 1.00 0.00 H +ATOM 1074 HW2 SOL 357 26.186 13.168 17.503 1.00 0.00 H +ATOM 1075 OW SOL 358 13.234 9.422 15.555 1.00 0.00 O +ATOM 1076 HW1 SOL 358 12.639 9.431 16.359 1.00 0.00 H +ATOM 1077 HW2 SOL 358 12.597 9.516 14.790 1.00 0.00 H +ATOM 1078 OW SOL 359 16.066 17.405 24.928 1.00 0.00 O +ATOM 1079 HW1 SOL 359 15.432 17.970 24.400 1.00 0.00 H +ATOM 1080 HW2 SOL 359 15.787 17.561 25.875 1.00 0.00 H +ATOM 1081 OW SOL 360 18.659 24.815 26.775 1.00 0.00 O +ATOM 1082 HW1 SOL 360 19.219 24.209 27.339 1.00 0.00 H +ATOM 1083 HW2 SOL 360 18.065 25.272 27.437 1.00 0.00 H +ATOM 1084 OW SOL 361 10.600 13.243 25.686 1.00 0.00 O +ATOM 1085 HW1 SOL 361 11.333 13.874 25.432 1.00 0.00 H +ATOM 1086 HW2 SOL 361 10.318 12.846 24.812 1.00 0.00 H +ATOM 1087 OW SOL 362 10.012 29.575 16.524 1.00 0.00 O +ATOM 1088 HW1 SOL 362 9.500 29.086 15.818 1.00 0.00 H +ATOM 1089 HW2 SOL 362 10.877 29.798 16.075 1.00 0.00 H +ATOM 1090 OW SOL 363 23.586 27.355 19.055 1.00 0.00 O +ATOM 1091 HW1 SOL 363 24.502 26.964 18.967 1.00 0.00 H +ATOM 1092 HW2 SOL 363 23.752 28.341 19.077 1.00 0.00 H +ATOM 1093 OW SOL 364 9.635 19.206 24.800 1.00 0.00 O +ATOM 1094 HW1 SOL 364 9.097 19.827 25.370 1.00 0.00 H +ATOM 1095 HW2 SOL 364 10.251 18.762 25.452 1.00 0.00 H +ATOM 1096 OW SOL 365 14.658 26.293 14.899 1.00 0.00 O +ATOM 1097 HW1 SOL 365 14.872 25.976 13.975 1.00 0.00 H +ATOM 1098 HW2 SOL 365 15.201 27.127 14.994 1.00 0.00 H +ATOM 1099 OW SOL 366 13.759 14.754 20.145 1.00 0.00 O +ATOM 1100 HW1 SOL 366 13.554 14.035 19.482 1.00 0.00 H +ATOM 1101 HW2 SOL 366 14.756 14.731 20.219 1.00 0.00 H +ATOM 1102 OW SOL 367 12.001 14.814 10.866 1.00 0.00 O +ATOM 1103 HW1 SOL 367 12.869 14.379 10.626 1.00 0.00 H +ATOM 1104 HW2 SOL 367 11.604 15.053 9.980 1.00 0.00 H +ATOM 1105 OW SOL 368 18.668 20.118 8.220 1.00 0.00 O +ATOM 1106 HW1 SOL 368 17.814 20.193 8.735 1.00 0.00 H +ATOM 1107 HW2 SOL 368 18.404 19.611 7.399 1.00 0.00 H +ATOM 1108 OW SOL 369 23.926 13.005 24.371 1.00 0.00 O +ATOM 1109 HW1 SOL 369 23.334 13.133 23.575 1.00 0.00 H +ATOM 1110 HW2 SOL 369 24.838 12.905 23.974 1.00 0.00 H +ATOM 1111 OW SOL 370 23.517 7.462 17.110 1.00 0.00 O +ATOM 1112 HW1 SOL 370 24.488 7.690 17.189 1.00 0.00 H +ATOM 1113 HW2 SOL 370 23.088 8.336 16.880 1.00 0.00 H +ATOM 1114 OW SOL 371 26.357 18.637 14.769 1.00 0.00 O +ATOM 1115 HW1 SOL 371 26.316 19.578 14.433 1.00 0.00 H +ATOM 1116 HW2 SOL 371 27.258 18.319 14.472 1.00 0.00 H +ATOM 1117 OW SOL 372 21.116 28.517 20.056 1.00 0.00 O +ATOM 1118 HW1 SOL 372 20.534 27.824 19.631 1.00 0.00 H +ATOM 1119 HW2 SOL 372 21.533 28.985 19.277 1.00 0.00 H +ATOM 1120 OW SOL 373 27.604 11.145 20.199 1.00 0.00 O +ATOM 1121 HW1 SOL 373 27.072 11.634 20.889 1.00 0.00 H +ATOM 1122 HW2 SOL 373 28.093 10.450 20.726 1.00 0.00 H +ATOM 1123 OW SOL 374 11.692 16.705 31.095 1.00 0.00 O +ATOM 1124 HW1 SOL 374 10.808 16.892 30.666 1.00 0.00 H +ATOM 1125 HW2 SOL 374 12.254 16.366 30.340 1.00 0.00 H +ATOM 1126 OW SOL 375 17.350 29.821 30.443 1.00 0.00 O +ATOM 1127 HW1 SOL 375 17.988 29.961 29.686 1.00 0.00 H +ATOM 1128 HW2 SOL 375 17.740 29.048 30.941 1.00 0.00 H +ATOM 1129 OW SOL 376 16.689 13.349 21.122 1.00 0.00 O +ATOM 1130 HW1 SOL 376 16.772 12.656 21.838 1.00 0.00 H +ATOM 1131 HW2 SOL 376 16.237 14.113 21.584 1.00 0.00 H +ATOM 1132 OW SOL 377 15.870 18.012 32.581 1.00 0.00 O +ATOM 1133 HW1 SOL 377 15.987 18.011 31.588 1.00 0.00 H +ATOM 1134 HW2 SOL 377 16.784 17.796 32.926 1.00 0.00 H +ATOM 1135 OW SOL 378 18.304 16.070 15.111 1.00 0.00 O +ATOM 1136 HW1 SOL 378 18.299 17.006 14.760 1.00 0.00 H +ATOM 1137 HW2 SOL 378 17.907 15.536 14.364 1.00 0.00 H +ATOM 1138 OW SOL 379 18.903 20.198 10.486 1.00 0.00 O +ATOM 1139 HW1 SOL 379 19.030 19.297 10.901 1.00 0.00 H +ATOM 1140 HW2 SOL 379 19.667 20.733 10.846 1.00 0.00 H +ATOM 1141 OW SOL 380 22.502 15.710 17.837 1.00 0.00 O +ATOM 1142 HW1 SOL 380 22.313 15.970 18.784 1.00 0.00 H +ATOM 1143 HW2 SOL 380 22.606 16.588 17.368 1.00 0.00 H +ATOM 1144 OW SOL 381 29.683 30.062 19.831 1.00 0.00 O +ATOM 1145 HW1 SOL 381 29.674 29.784 20.792 1.00 0.00 H +ATOM 1146 HW2 SOL 381 28.829 30.570 19.724 1.00 0.00 H +ATOM 1147 OW SOL 382 26.170 27.205 27.204 1.00 0.00 O +ATOM 1148 HW1 SOL 382 26.836 26.494 27.429 1.00 0.00 H +ATOM 1149 HW2 SOL 382 25.555 27.210 27.993 1.00 0.00 H +ATOM 1150 OW SOL 383 16.106 13.386 18.542 1.00 0.00 O +ATOM 1151 HW1 SOL 383 16.962 13.868 18.728 1.00 0.00 H +ATOM 1152 HW2 SOL 383 15.997 12.785 19.334 1.00 0.00 H +ATOM 1153 OW SOL 384 18.518 21.201 17.289 1.00 0.00 O +ATOM 1154 HW1 SOL 384 18.236 20.768 16.433 1.00 0.00 H +ATOM 1155 HW2 SOL 384 19.194 21.879 17.000 1.00 0.00 H +ATOM 1156 OW SOL 385 27.338 17.916 28.534 1.00 0.00 O +ATOM 1157 HW1 SOL 385 27.345 17.201 29.232 1.00 0.00 H +ATOM 1158 HW2 SOL 385 27.179 18.754 29.056 1.00 0.00 H +ATOM 1159 OW SOL 386 22.872 26.440 9.393 1.00 0.00 O +ATOM 1160 HW1 SOL 386 22.770 25.847 10.192 1.00 0.00 H +ATOM 1161 HW2 SOL 386 22.487 27.312 9.696 1.00 0.00 H +ATOM 1162 OW SOL 387 26.300 16.482 16.316 1.00 0.00 O +ATOM 1163 HW1 SOL 387 25.677 16.528 17.097 1.00 0.00 H +ATOM 1164 HW2 SOL 387 25.909 15.761 15.744 1.00 0.00 H +ATOM 1165 OW SOL 388 25.715 22.803 30.761 1.00 0.00 O +ATOM 1166 HW1 SOL 388 26.272 21.975 30.708 1.00 0.00 H +ATOM 1167 HW2 SOL 388 26.349 23.531 30.501 1.00 0.00 H +ATOM 1168 OW SOL 389 24.335 9.089 13.169 1.00 0.00 O +ATOM 1169 HW1 SOL 389 24.710 8.808 14.052 1.00 0.00 H +ATOM 1170 HW2 SOL 389 24.584 8.337 12.558 1.00 0.00 H +ATOM 1171 OW SOL 390 19.492 13.050 28.693 1.00 0.00 O +ATOM 1172 HW1 SOL 390 18.690 12.532 28.990 1.00 0.00 H +ATOM 1173 HW2 SOL 390 19.954 12.428 28.062 1.00 0.00 H +ATOM 1174 OW SOL 391 15.319 18.192 20.811 1.00 0.00 O +ATOM 1175 HW1 SOL 391 15.078 18.658 19.960 1.00 0.00 H +ATOM 1176 HW2 SOL 391 16.106 18.708 21.148 1.00 0.00 H +ATOM 1177 OW SOL 392 10.011 10.867 21.045 1.00 0.00 O +ATOM 1178 HW1 SOL 392 10.224 10.284 20.261 1.00 0.00 H +ATOM 1179 HW2 SOL 392 9.590 11.674 20.630 1.00 0.00 H +ATOM 1180 OW SOL 393 29.350 11.459 25.227 1.00 0.00 O +ATOM 1181 HW1 SOL 393 30.300 11.760 25.311 1.00 0.00 H +ATOM 1182 HW2 SOL 393 29.123 11.659 24.275 1.00 0.00 H +ATOM 1183 OW SOL 394 12.469 18.947 30.412 1.00 0.00 O +ATOM 1184 HW1 SOL 394 11.739 19.586 30.172 1.00 0.00 H +ATOM 1185 HW2 SOL 394 12.924 18.769 29.540 1.00 0.00 H +ATOM 1186 OW SOL 395 27.922 15.175 20.298 1.00 0.00 O +ATOM 1187 HW1 SOL 395 27.229 15.856 20.059 1.00 0.00 H +ATOM 1188 HW2 SOL 395 27.389 14.420 20.680 1.00 0.00 H +ATOM 1189 OW SOL 396 16.812 9.336 28.303 1.00 0.00 O +ATOM 1190 HW1 SOL 396 16.960 9.171 29.278 1.00 0.00 H +ATOM 1191 HW2 SOL 396 16.286 8.540 28.006 1.00 0.00 H +ATOM 1192 OW SOL 397 15.418 29.692 28.828 1.00 0.00 O +ATOM 1193 HW1 SOL 397 16.073 30.447 28.800 1.00 0.00 H +ATOM 1194 HW2 SOL 397 15.156 29.643 29.792 1.00 0.00 H +ATOM 1195 OW SOL 398 27.811 30.191 14.603 1.00 0.00 O +ATOM 1196 HW1 SOL 398 27.420 31.110 14.628 1.00 0.00 H +ATOM 1197 HW2 SOL 398 27.684 29.906 13.653 1.00 0.00 H +ATOM 1198 OW SOL 399 11.736 20.569 9.793 1.00 0.00 O +ATOM 1199 HW1 SOL 399 11.736 20.456 8.800 1.00 0.00 H +ATOM 1200 HW2 SOL 399 10.834 20.237 10.069 1.00 0.00 H +ATOM 1201 OW SOL 400 15.485 14.225 11.483 1.00 0.00 O +ATOM 1202 HW1 SOL 400 15.008 14.268 10.605 1.00 0.00 H +ATOM 1203 HW2 SOL 400 16.443 14.371 11.237 1.00 0.00 H +ATOM 1204 OW SOL 401 12.709 30.471 13.919 1.00 0.00 O +ATOM 1205 HW1 SOL 401 11.788 30.503 14.307 1.00 0.00 H +ATOM 1206 HW2 SOL 401 13.084 29.615 14.272 1.00 0.00 H +ATOM 1207 OW SOL 402 31.111 20.994 19.932 1.00 0.00 O +ATOM 1208 HW1 SOL 402 31.576 21.475 20.675 1.00 0.00 H +ATOM 1209 HW2 SOL 402 30.467 20.394 20.407 1.00 0.00 H +ATOM 1210 OW SOL 403 24.062 30.747 23.377 1.00 0.00 O +ATOM 1211 HW1 SOL 403 24.332 31.552 23.905 1.00 0.00 H +ATOM 1212 HW2 SOL 403 24.483 30.900 22.483 1.00 0.00 H +ATOM 1213 OW SOL 404 18.431 11.951 18.140 1.00 0.00 O +ATOM 1214 HW1 SOL 404 17.742 11.640 17.485 1.00 0.00 H +ATOM 1215 HW2 SOL 404 17.895 12.194 18.948 1.00 0.00 H +ATOM 1216 OW SOL 405 16.283 31.157 26.623 1.00 0.00 O +ATOM 1217 HW1 SOL 405 16.910 31.868 26.305 1.00 0.00 H +ATOM 1218 HW2 SOL 405 16.305 30.478 25.890 1.00 0.00 H +ATOM 1219 OW SOL 406 18.803 21.710 12.232 1.00 0.00 O +ATOM 1220 HW1 SOL 406 18.994 22.675 12.415 1.00 0.00 H +ATOM 1221 HW2 SOL 406 17.880 21.581 12.593 1.00 0.00 H +ATOM 1222 OW SOL 407 11.286 24.629 11.978 1.00 0.00 O +ATOM 1223 HW1 SOL 407 10.390 25.020 12.189 1.00 0.00 H +ATOM 1224 HW2 SOL 407 11.927 25.339 12.271 1.00 0.00 H +ATOM 1225 OW SOL 408 25.149 18.535 17.370 1.00 0.00 O +ATOM 1226 HW1 SOL 408 25.862 18.381 16.686 1.00 0.00 H +ATOM 1227 HW2 SOL 408 24.761 19.420 17.110 1.00 0.00 H +ATOM 1228 OW SOL 409 19.328 20.068 13.042 1.00 0.00 O +ATOM 1229 HW1 SOL 409 18.576 19.495 12.717 1.00 0.00 H +ATOM 1230 HW2 SOL 409 19.812 19.477 13.687 1.00 0.00 H +ATOM 1231 OW SOL 410 21.237 25.471 27.521 1.00 0.00 O +ATOM 1232 HW1 SOL 410 21.435 24.646 28.050 1.00 0.00 H +ATOM 1233 HW2 SOL 410 20.625 25.992 28.116 1.00 0.00 H +ATOM 1234 OW SOL 411 12.074 20.398 27.067 1.00 0.00 O +ATOM 1235 HW1 SOL 411 12.603 19.796 27.664 1.00 0.00 H +ATOM 1236 HW2 SOL 411 11.489 20.905 27.700 1.00 0.00 H +ATOM 1237 OW SOL 412 13.812 21.589 25.906 1.00 0.00 O +ATOM 1238 HW1 SOL 412 12.974 21.098 25.669 1.00 0.00 H +ATOM 1239 HW2 SOL 412 14.451 20.860 26.151 1.00 0.00 H +ATOM 1240 OW SOL 413 25.688 30.704 27.010 1.00 0.00 O +ATOM 1241 HW1 SOL 413 25.097 30.864 26.221 1.00 0.00 H +ATOM 1242 HW2 SOL 413 25.225 31.186 27.754 1.00 0.00 H +ATOM 1243 OW SOL 414 13.208 18.032 32.434 1.00 0.00 O +ATOM 1244 HW1 SOL 414 14.078 18.249 31.993 1.00 0.00 H +ATOM 1245 HW2 SOL 414 12.655 18.852 32.282 1.00 0.00 H +ATOM 1246 OW SOL 415 7.108 16.434 22.080 1.00 0.00 O +ATOM 1247 HW1 SOL 415 7.484 17.358 22.011 1.00 0.00 H +ATOM 1248 HW2 SOL 415 7.761 15.875 21.567 1.00 0.00 H +ATOM 1249 OW SOL 416 14.774 20.761 17.474 1.00 0.00 O +ATOM 1250 HW1 SOL 416 14.703 19.946 18.048 1.00 0.00 H +ATOM 1251 HW2 SOL 416 15.365 20.469 16.722 1.00 0.00 H +ATOM 1252 OW SOL 417 25.788 20.505 20.425 1.00 0.00 O +ATOM 1253 HW1 SOL 417 24.806 20.348 20.318 1.00 0.00 H +ATOM 1254 HW2 SOL 417 26.199 19.650 20.108 1.00 0.00 H +ATOM 1255 OW SOL 418 9.167 20.054 18.678 1.00 0.00 O +ATOM 1256 HW1 SOL 418 8.771 19.152 18.849 1.00 0.00 H +ATOM 1257 HW2 SOL 418 10.121 19.854 18.456 1.00 0.00 H +ATOM 1258 OW SOL 419 9.447 26.979 21.497 1.00 0.00 O +ATOM 1259 HW1 SOL 419 9.976 26.656 20.713 1.00 0.00 H +ATOM 1260 HW2 SOL 419 8.504 26.750 21.255 1.00 0.00 H +ATOM 1261 OW SOL 420 18.650 8.256 26.647 1.00 0.00 O +ATOM 1262 HW1 SOL 420 19.333 8.559 27.311 1.00 0.00 H +ATOM 1263 HW2 SOL 420 18.178 9.099 26.392 1.00 0.00 H +ATOM 1264 OW SOL 421 15.908 15.453 17.743 1.00 0.00 O +ATOM 1265 HW1 SOL 421 15.775 14.632 17.188 1.00 0.00 H +ATOM 1266 HW2 SOL 421 15.282 15.322 18.512 1.00 0.00 H +ATOM 1267 OW SOL 422 11.188 23.471 19.185 1.00 0.00 O +ATOM 1268 HW1 SOL 422 11.046 23.246 18.221 1.00 0.00 H +ATOM 1269 HW2 SOL 422 10.980 22.615 19.659 1.00 0.00 H +ATOM 1270 OW SOL 423 29.510 25.440 22.026 1.00 0.00 O +ATOM 1271 HW1 SOL 423 28.759 25.853 22.540 1.00 0.00 H +ATOM 1272 HW2 SOL 423 29.659 24.566 22.487 1.00 0.00 H +ATOM 1273 OW SOL 424 15.725 17.515 14.579 1.00 0.00 O +ATOM 1274 HW1 SOL 424 15.688 18.487 14.813 1.00 0.00 H +ATOM 1275 HW2 SOL 424 16.285 17.119 15.307 1.00 0.00 H +ATOM 1276 OW SOL 425 18.623 29.156 26.325 1.00 0.00 O +ATOM 1277 HW1 SOL 425 18.714 29.852 25.612 1.00 0.00 H +ATOM 1278 HW2 SOL 425 18.470 28.311 25.812 1.00 0.00 H +ATOM 1279 OW SOL 426 21.211 9.001 15.334 1.00 0.00 O +ATOM 1280 HW1 SOL 426 20.960 8.753 14.399 1.00 0.00 H +ATOM 1281 HW2 SOL 426 21.147 9.998 15.339 1.00 0.00 H +ATOM 1282 OW SOL 427 19.904 17.241 23.554 1.00 0.00 O +ATOM 1283 HW1 SOL 427 19.290 16.757 22.932 1.00 0.00 H +ATOM 1284 HW2 SOL 427 19.962 16.637 24.348 1.00 0.00 H +ATOM 1285 OW SOL 428 21.748 11.771 22.640 1.00 0.00 O +ATOM 1286 HW1 SOL 428 21.852 12.618 22.120 1.00 0.00 H +ATOM 1287 HW2 SOL 428 21.788 12.072 23.593 1.00 0.00 H +ATOM 1288 OW SOL 429 24.392 10.424 15.644 1.00 0.00 O +ATOM 1289 HW1 SOL 429 25.310 10.820 15.617 1.00 0.00 H +ATOM 1290 HW2 SOL 429 23.962 10.771 14.811 1.00 0.00 H +ATOM 1291 OW SOL 430 10.495 24.796 24.754 1.00 0.00 O +ATOM 1292 HW1 SOL 430 9.585 25.143 24.981 1.00 0.00 H +ATOM 1293 HW2 SOL 430 11.113 25.458 25.178 1.00 0.00 H +ATOM 1294 OW SOL 431 25.149 15.809 11.203 1.00 0.00 O +ATOM 1295 HW1 SOL 431 24.365 15.298 10.851 1.00 0.00 H +ATOM 1296 HW2 SOL 431 24.776 16.298 11.992 1.00 0.00 H +ATOM 1297 OW SOL 432 22.707 30.090 25.598 1.00 0.00 O +ATOM 1298 HW1 SOL 432 22.038 29.827 26.292 1.00 0.00 H +ATOM 1299 HW2 SOL 432 23.157 30.890 25.995 1.00 0.00 H +TER +ENDMDL diff --git a/examples/latte_interface/scf_energy_forces/coords_2955.pdb b/examples/latte_interface/scf_energy_forces/coords_2955.pdb new file mode 100644 index 00000000..04974ee5 --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/coords_2955.pdb @@ -0,0 +1,2961 @@ +TITLE my_single_water.xyz +REMARK THIS IS A SIMULATION BOX +CRYST1 31.230 31.230 31.230 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H HOH 0 15.009 16.295 15.615 1.00 0.00 H +ATOM 2 O HOH 1 15.427 15.434 15.615 1.00 0.00 O +ATOM 3 H HOH 0 16.408 15.115 15.615 1.00 0.00 H +ATOM 4 OW SOL 1 5.690 12.751 11.651 1.00 0.00 O +ATOM 5 HW1 SOL 1 4.760 12.681 11.281 1.00 0.00 H +ATOM 6 HW2 SOL 1 5.800 13.641 12.091 1.00 0.00 H +ATOM 7 OW SOL 2 15.551 15.111 7.030 1.00 0.00 O +ATOM 8 HW1 SOL 2 14.981 14.951 7.840 1.00 0.00 H +ATOM 9 HW2 SOL 2 14.961 15.211 6.230 1.00 0.00 H +ATOM 10 OW SOL 3 17.431 6.180 8.560 1.00 0.00 O +ATOM 11 HW1 SOL 3 17.761 7.120 8.560 1.00 0.00 H +ATOM 12 HW2 SOL 3 17.941 5.640 9.220 1.00 0.00 H +ATOM 13 OW SOL 4 11.351 7.030 7.170 1.00 0.00 O +ATOM 14 HW1 SOL 4 11.921 7.810 6.920 1.00 0.00 H +ATOM 15 HW2 SOL 4 10.751 7.290 7.930 1.00 0.00 H +ATOM 16 OW SOL 5 17.551 6.070 2.310 1.00 0.00 O +ATOM 17 HW1 SOL 5 17.431 5.940 1.320 1.00 0.00 H +ATOM 18 HW2 SOL 5 17.251 5.260 2.800 1.00 0.00 H +ATOM 19 OW SOL 6 7.680 11.441 10.231 1.00 0.00 O +ATOM 20 HW1 SOL 6 6.900 11.611 10.831 1.00 0.00 H +ATOM 21 HW2 SOL 6 8.020 12.311 9.871 1.00 0.00 H +ATOM 22 OW SOL 7 8.500 7.980 18.231 1.00 0.00 O +ATOM 23 HW1 SOL 7 8.460 8.740 18.881 1.00 0.00 H +ATOM 24 HW2 SOL 7 8.720 8.340 17.321 1.00 0.00 H +ATOM 25 OW SOL 8 6.850 10.121 6.650 1.00 0.00 O +ATOM 26 HW1 SOL 8 7.540 9.961 7.350 1.00 0.00 H +ATOM 27 HW2 SOL 8 6.120 10.691 7.030 1.00 0.00 H +ATOM 28 OW SOL 9 6.860 11.611 18.031 1.00 0.00 O +ATOM 29 HW1 SOL 9 7.460 12.401 18.171 1.00 0.00 H +ATOM 30 HW2 SOL 9 6.000 11.921 17.621 1.00 0.00 H +ATOM 31 OW SOL 10 14.601 15.051 13.391 1.00 0.00 O +ATOM 32 HW1 SOL 10 14.841 15.991 13.651 1.00 0.00 H +ATOM 33 HW2 SOL 10 14.441 14.511 14.211 1.00 0.00 H +ATOM 34 OW SOL 11 4.380 3.920 14.991 1.00 0.00 O +ATOM 35 HW1 SOL 11 5.200 3.360 15.081 1.00 0.00 H +ATOM 36 HW2 SOL 11 3.570 3.340 15.031 1.00 0.00 H +ATOM 37 OW SOL 12 16.031 4.470 7.370 1.00 0.00 O +ATOM 38 HW1 SOL 12 15.291 4.930 6.870 1.00 0.00 H +ATOM 39 HW2 SOL 12 16.541 5.150 7.900 1.00 0.00 H +ATOM 40 OW SOL 13 11.271 13.411 16.901 1.00 0.00 O +ATOM 41 HW1 SOL 13 11.741 13.411 17.781 1.00 0.00 H +ATOM 42 HW2 SOL 13 10.791 12.541 16.791 1.00 0.00 H +ATOM 43 OW SOL 14 2.400 10.911 8.860 1.00 0.00 O +ATOM 44 HW1 SOL 14 2.540 10.071 9.380 1.00 0.00 H +ATOM 45 HW2 SOL 14 1.850 11.551 9.410 1.00 0.00 H +ATOM 46 OW SOL 15 6.200 17.861 14.391 1.00 0.00 O +ATOM 47 HW1 SOL 15 5.280 17.691 14.741 1.00 0.00 H +ATOM 48 HW2 SOL 15 6.480 18.781 14.651 1.00 0.00 H +ATOM 49 OW SOL 16 6.060 9.641 1.230 1.00 0.00 O +ATOM 50 HW1 SOL 16 6.130 10.481 0.690 1.00 0.00 H +ATOM 51 HW2 SOL 16 6.520 9.771 2.110 1.00 0.00 H +ATOM 52 OW SOL 17 15.941 1.140 14.801 1.00 0.00 O +ATOM 53 HW1 SOL 17 15.761 1.810 14.081 1.00 0.00 H +ATOM 54 HW2 SOL 17 15.911 1.600 15.691 1.00 0.00 H +ATOM 55 OW SOL 18 1.220 6.430 5.630 1.00 0.00 O +ATOM 56 HW1 SOL 18 0.770 5.550 5.800 1.00 0.00 H +ATOM 57 HW2 SOL 18 1.210 6.970 6.470 1.00 0.00 H +ATOM 58 OW SOL 19 18.421 17.671 3.590 1.00 0.00 O +ATOM 59 HW1 SOL 19 18.961 17.381 4.390 1.00 0.00 H +ATOM 60 HW2 SOL 19 18.721 18.571 3.300 1.00 0.00 H +ATOM 61 OW SOL 20 16.891 9.220 6.120 1.00 0.00 O +ATOM 62 HW1 SOL 20 17.841 8.930 6.200 1.00 0.00 H +ATOM 63 HW2 SOL 20 16.811 9.870 5.370 1.00 0.00 H +ATOM 64 OW SOL 21 16.411 11.081 4.320 1.00 0.00 O +ATOM 65 HW1 SOL 21 17.271 11.101 3.800 1.00 0.00 H +ATOM 66 HW2 SOL 21 16.551 11.551 5.200 1.00 0.00 H +ATOM 67 OW SOL 22 1.130 7.370 15.971 1.00 0.00 O +ATOM 68 HW1 SOL 22 2.010 7.240 16.421 1.00 0.00 H +ATOM 69 HW2 SOL 22 1.000 8.340 15.751 1.00 0.00 H +ATOM 70 OW SOL 23 6.130 13.651 7.260 1.00 0.00 O +ATOM 71 HW1 SOL 23 5.640 12.781 7.350 1.00 0.00 H +ATOM 72 HW2 SOL 23 5.900 14.081 6.390 1.00 0.00 H +ATOM 73 OW SOL 24 12.931 12.281 14.231 1.00 0.00 O +ATOM 74 HW1 SOL 24 13.301 11.551 13.651 1.00 0.00 H +ATOM 75 HW2 SOL 24 13.451 12.331 15.081 1.00 0.00 H +ATOM 76 OW SOL 25 8.090 0.040 5.020 1.00 0.00 O +ATOM 77 HW1 SOL 25 8.490 0.950 4.930 1.00 0.00 H +ATOM 78 HW2 SOL 25 7.090 0.120 5.080 1.00 0.00 H +ATOM 79 OW SOL 26 15.251 9.991 1.900 1.00 0.00 O +ATOM 80 HW1 SOL 26 14.621 9.231 2.030 1.00 0.00 H +ATOM 81 HW2 SOL 26 15.731 10.171 2.760 1.00 0.00 H +ATOM 82 OW SOL 27 11.871 17.921 16.161 1.00 0.00 O +ATOM 83 HW1 SOL 27 12.111 18.521 15.401 1.00 0.00 H +ATOM 84 HW2 SOL 27 11.941 16.971 15.861 1.00 0.00 H +ATOM 85 OW SOL 28 3.170 2.510 18.011 1.00 0.00 O +ATOM 86 HW1 SOL 28 3.880 3.220 18.071 1.00 0.00 H +ATOM 87 HW2 SOL 28 2.290 2.900 18.291 1.00 0.00 H +ATOM 88 OW SOL 29 14.661 14.171 9.531 1.00 0.00 O +ATOM 89 HW1 SOL 29 14.071 14.231 10.331 1.00 0.00 H +ATOM 90 HW2 SOL 29 14.511 13.291 9.071 1.00 0.00 H +ATOM 91 OW SOL 30 16.671 17.141 5.720 1.00 0.00 O +ATOM 92 HW1 SOL 30 16.261 16.911 4.840 1.00 0.00 H +ATOM 93 HW2 SOL 30 16.491 16.401 6.370 1.00 0.00 H +ATOM 94 OW SOL 31 5.980 7.290 2.700 1.00 0.00 O +ATOM 95 HW1 SOL 31 6.220 7.980 2.020 1.00 0.00 H +ATOM 96 HW2 SOL 31 5.200 7.620 3.240 1.00 0.00 H +ATOM 97 OW SOL 32 12.811 3.450 9.441 1.00 0.00 O +ATOM 98 HW1 SOL 32 11.951 2.950 9.311 1.00 0.00 H +ATOM 99 HW2 SOL 32 13.431 2.910 10.001 1.00 0.00 H +ATOM 100 OW SOL 33 15.761 16.621 3.070 1.00 0.00 O +ATOM 101 HW1 SOL 33 16.651 17.081 3.100 1.00 0.00 H +ATOM 102 HW2 SOL 33 15.551 16.381 2.120 1.00 0.00 H +ATOM 103 OW SOL 34 8.070 6.050 14.651 1.00 0.00 O +ATOM 104 HW1 SOL 34 7.600 6.020 15.541 1.00 0.00 H +ATOM 105 HW2 SOL 34 7.560 5.500 13.991 1.00 0.00 H +ATOM 106 OW SOL 35 13.941 4.690 16.741 1.00 0.00 O +ATOM 107 HW1 SOL 35 13.741 5.120 17.621 1.00 0.00 H +ATOM 108 HW2 SOL 35 14.721 4.070 16.831 1.00 0.00 H +ATOM 109 OW SOL 36 9.731 8.900 15.721 1.00 0.00 O +ATOM 110 HW1 SOL 36 10.191 8.060 15.431 1.00 0.00 H +ATOM 111 HW2 SOL 36 9.171 9.240 14.971 1.00 0.00 H +ATOM 112 OW SOL 37 9.911 4.100 12.421 1.00 0.00 O +ATOM 113 HW1 SOL 37 9.141 4.440 12.961 1.00 0.00 H +ATOM 114 HW2 SOL 37 9.571 3.590 11.631 1.00 0.00 H +ATOM 115 OW SOL 38 10.411 7.010 4.290 1.00 0.00 O +ATOM 116 HW1 SOL 38 10.671 6.970 5.250 1.00 0.00 H +ATOM 117 HW2 SOL 38 9.561 6.500 4.150 1.00 0.00 H +ATOM 118 OW SOL 39 8.650 3.480 1.950 1.00 0.00 O +ATOM 119 HW1 SOL 39 9.240 4.110 1.460 1.00 0.00 H +ATOM 120 HW2 SOL 39 8.840 2.540 1.660 1.00 0.00 H +ATOM 121 OW SOL 40 17.191 5.850 18.311 1.00 0.00 O +ATOM 122 HW1 SOL 40 16.931 6.740 17.951 1.00 0.00 H +ATOM 123 HW2 SOL 40 17.171 5.170 17.581 1.00 0.00 H +ATOM 124 OW SOL 41 13.621 11.441 5.450 1.00 0.00 O +ATOM 125 HW1 SOL 41 14.451 11.151 4.970 1.00 0.00 H +ATOM 126 HW2 SOL 41 13.131 12.111 4.890 1.00 0.00 H +ATOM 127 OW SOL 42 5.500 1.960 8.850 1.00 0.00 O +ATOM 128 HW1 SOL 42 5.450 1.910 9.850 1.00 0.00 H +ATOM 129 HW2 SOL 42 5.520 2.920 8.560 1.00 0.00 H +ATOM 130 OW SOL 43 10.081 14.561 4.770 1.00 0.00 O +ATOM 131 HW1 SOL 43 9.621 15.281 4.250 1.00 0.00 H +ATOM 132 HW2 SOL 43 10.041 14.761 5.750 1.00 0.00 H +ATOM 133 OW SOL 44 3.510 18.011 8.530 1.00 0.00 O +ATOM 134 HW1 SOL 44 4.010 17.151 8.590 1.00 0.00 H +ATOM 135 HW2 SOL 44 4.160 18.781 8.500 1.00 0.00 H +ATOM 136 OW SOL 45 17.951 10.661 8.730 1.00 0.00 O +ATOM 137 HW1 SOL 45 17.331 10.511 7.970 1.00 0.00 H +ATOM 138 HW2 SOL 45 17.431 10.771 9.580 1.00 0.00 H +ATOM 139 OW SOL 46 12.271 15.501 15.061 1.00 0.00 O +ATOM 140 HW1 SOL 46 12.331 14.731 15.701 1.00 0.00 H +ATOM 141 HW2 SOL 46 11.751 15.241 14.261 1.00 0.00 H +ATOM 142 OW SOL 47 3.210 9.431 2.420 1.00 0.00 O +ATOM 143 HW1 SOL 47 4.030 9.821 2.000 1.00 0.00 H +ATOM 144 HW2 SOL 47 2.940 8.611 1.930 1.00 0.00 H +ATOM 145 OW SOL 48 14.581 7.350 7.280 1.00 0.00 O +ATOM 146 HW1 SOL 48 14.531 6.700 8.030 1.00 0.00 H +ATOM 147 HW2 SOL 48 15.381 7.940 7.410 1.00 0.00 H +ATOM 148 OW SOL 49 4.610 12.661 17.271 1.00 0.00 O +ATOM 149 HW1 SOL 49 4.110 12.671 16.411 1.00 0.00 H +ATOM 150 HW2 SOL 49 3.980 12.481 18.031 1.00 0.00 H +ATOM 151 OW SOL 50 11.111 17.761 2.370 1.00 0.00 O +ATOM 152 HW1 SOL 50 10.511 17.141 2.870 1.00 0.00 H +ATOM 153 HW2 SOL 50 11.421 17.321 1.520 1.00 0.00 H +ATOM 154 OW SOL 51 2.020 2.850 14.981 1.00 0.00 O +ATOM 155 HW1 SOL 51 1.220 3.450 14.851 1.00 0.00 H +ATOM 156 HW2 SOL 51 1.920 2.360 15.841 1.00 0.00 H +ATOM 157 OW SOL 52 16.321 13.771 0.810 1.00 0.00 O +ATOM 158 HW1 SOL 52 16.001 14.711 0.710 1.00 0.00 H +ATOM 159 HW2 SOL 52 15.561 13.141 0.690 1.00 0.00 H +ATOM 160 OW SOL 53 4.640 17.431 3.230 1.00 0.00 O +ATOM 161 HW1 SOL 53 4.970 17.821 4.090 1.00 0.00 H +ATOM 162 HW2 SOL 53 5.400 17.361 2.580 1.00 0.00 H +ATOM 163 OW SOL 54 14.001 1.070 4.260 1.00 0.00 O +ATOM 164 HW1 SOL 54 13.761 0.700 3.360 1.00 0.00 H +ATOM 165 HW2 SOL 54 14.991 1.230 4.300 1.00 0.00 H +ATOM 166 OW SOL 55 2.490 17.851 12.411 1.00 0.00 O +ATOM 167 HW1 SOL 55 3.060 17.201 12.911 1.00 0.00 H +ATOM 168 HW2 SOL 55 2.330 17.521 11.481 1.00 0.00 H +ATOM 169 OW SOL 56 9.401 16.981 9.040 1.00 0.00 O +ATOM 170 HW1 SOL 56 10.201 16.411 9.250 1.00 0.00 H +ATOM 171 HW2 SOL 56 8.911 16.581 8.270 1.00 0.00 H +ATOM 172 OW SOL 57 3.820 7.000 4.800 1.00 0.00 O +ATOM 173 HW1 SOL 57 4.270 6.100 4.770 1.00 0.00 H +ATOM 174 HW2 SOL 57 2.880 6.890 5.130 1.00 0.00 H +ATOM 175 OW SOL 58 15.471 2.220 17.291 1.00 0.00 O +ATOM 176 HW1 SOL 58 15.421 2.590 18.211 1.00 0.00 H +ATOM 177 HW2 SOL 58 14.751 1.530 17.171 1.00 0.00 H +ATOM 178 OW SOL 59 6.140 1.220 1.170 1.00 0.00 O +ATOM 179 HW1 SOL 59 7.120 1.000 1.240 1.00 0.00 H +ATOM 180 HW2 SOL 59 5.830 1.050 0.240 1.00 0.00 H +ATOM 181 OW SOL 60 7.810 2.640 17.491 1.00 0.00 O +ATOM 182 HW1 SOL 60 8.480 2.030 17.921 1.00 0.00 H +ATOM 183 HW2 SOL 60 7.080 2.830 18.141 1.00 0.00 H +ATOM 184 OW SOL 61 8.880 15.141 11.951 1.00 0.00 O +ATOM 185 HW1 SOL 61 8.650 14.891 11.011 1.00 0.00 H +ATOM 186 HW2 SOL 61 9.490 14.451 12.341 1.00 0.00 H +ATOM 187 OW SOL 62 13.511 5.900 14.331 1.00 0.00 O +ATOM 188 HW1 SOL 62 13.791 5.470 15.181 1.00 0.00 H +ATOM 189 HW2 SOL 62 13.761 6.860 14.341 1.00 0.00 H +ATOM 190 OW SOL 63 8.030 14.021 9.240 1.00 0.00 O +ATOM 191 HW1 SOL 63 8.930 14.161 8.820 1.00 0.00 H +ATOM 192 HW2 SOL 63 7.320 14.041 8.530 1.00 0.00 H +ATOM 193 OW SOL 64 9.220 5.030 8.990 1.00 0.00 O +ATOM 194 HW1 SOL 64 8.970 4.940 8.030 1.00 0.00 H +ATOM 195 HW2 SOL 64 9.700 4.210 9.300 1.00 0.00 H +ATOM 196 OW SOL 65 5.390 0.640 5.120 1.00 0.00 O +ATOM 197 HW1 SOL 65 4.580 0.650 5.700 1.00 0.00 H +ATOM 198 HW2 SOL 65 5.420 1.470 4.570 1.00 0.00 H +ATOM 199 OW SOL 66 14.341 11.881 0.410 1.00 0.00 O +ATOM 200 HW1 SOL 66 14.661 11.121 0.980 1.00 0.00 H +ATOM 201 HW2 SOL 66 13.421 12.151 0.710 1.00 0.00 H +ATOM 202 OW SOL 67 2.970 0.350 1.710 1.00 0.00 O +ATOM 203 HW1 SOL 67 3.460 1.190 1.500 1.00 0.00 H +ATOM 204 HW2 SOL 67 3.590 -0.300 2.160 1.00 0.00 H +ATOM 205 OW SOL 68 9.351 2.360 4.800 1.00 0.00 O +ATOM 206 HW1 SOL 68 8.871 2.770 4.020 1.00 0.00 H +ATOM 207 HW2 SOL 68 10.341 2.340 4.610 1.00 0.00 H +ATOM 208 OW SOL 69 10.761 6.830 14.641 1.00 0.00 O +ATOM 209 HW1 SOL 69 9.961 6.220 14.671 1.00 0.00 H +ATOM 210 HW2 SOL 69 11.571 6.300 14.401 1.00 0.00 H +ATOM 211 OW SOL 70 12.271 15.701 7.930 1.00 0.00 O +ATOM 212 HW1 SOL 70 12.481 16.441 7.280 1.00 0.00 H +ATOM 213 HW2 SOL 70 12.951 15.701 8.660 1.00 0.00 H +ATOM 214 OW SOL 71 4.590 11.521 7.410 1.00 0.00 O +ATOM 215 HW1 SOL 71 3.880 11.251 8.060 1.00 0.00 H +ATOM 216 HW2 SOL 71 4.330 11.241 6.480 1.00 0.00 H +ATOM 217 OW SOL 72 12.711 17.971 5.910 1.00 0.00 O +ATOM 218 HW1 SOL 72 13.151 18.611 5.270 1.00 0.00 H +ATOM 219 HW2 SOL 72 12.211 18.491 6.610 1.00 0.00 H +ATOM 220 OW SOL 73 10.321 5.490 0.160 1.00 0.00 O +ATOM 221 HW1 SOL 73 9.911 6.310 -0.230 1.00 0.00 H +ATOM 222 HW2 SOL 73 10.961 5.750 0.890 1.00 0.00 H +ATOM 223 OW SOL 74 5.610 2.220 11.471 1.00 0.00 O +ATOM 224 HW1 SOL 74 5.990 1.380 11.841 1.00 0.00 H +ATOM 225 HW2 SOL 74 4.730 2.410 11.911 1.00 0.00 H +ATOM 226 OW SOL 75 8.660 4.540 6.420 1.00 0.00 O +ATOM 227 HW1 SOL 75 8.340 5.260 5.800 1.00 0.00 H +ATOM 228 HW2 SOL 75 8.900 3.730 5.890 1.00 0.00 H +ATOM 229 OW SOL 76 10.171 0.390 7.530 1.00 0.00 O +ATOM 230 HW1 SOL 76 9.451 0.440 6.840 1.00 0.00 H +ATOM 231 HW2 SOL 76 9.931 -0.300 8.220 1.00 0.00 H +ATOM 232 OW SOL 77 14.291 11.731 8.670 1.00 0.00 O +ATOM 233 HW1 SOL 77 13.741 10.891 8.600 1.00 0.00 H +ATOM 234 HW2 SOL 77 14.551 12.021 7.750 1.00 0.00 H +ATOM 235 OW SOL 78 14.661 5.900 9.921 1.00 0.00 O +ATOM 236 HW1 SOL 78 14.361 4.950 9.991 1.00 0.00 H +ATOM 237 HW2 SOL 78 15.391 6.060 10.581 1.00 0.00 H +ATOM 238 OW SOL 79 18.571 8.330 3.770 1.00 0.00 O +ATOM 239 HW1 SOL 79 18.991 7.690 4.410 1.00 0.00 H +ATOM 240 HW2 SOL 79 18.191 7.820 2.990 1.00 0.00 H +ATOM 241 OW SOL 80 4.880 13.851 1.740 1.00 0.00 O +ATOM 242 HW1 SOL 80 4.010 13.701 2.210 1.00 0.00 H +ATOM 243 HW2 SOL 80 4.710 14.111 0.790 1.00 0.00 H +ATOM 244 OW SOL 81 16.641 12.801 6.570 1.00 0.00 O +ATOM 245 HW1 SOL 81 17.631 12.881 6.710 1.00 0.00 H +ATOM 246 HW2 SOL 81 16.191 13.641 6.880 1.00 0.00 H +ATOM 247 OW SOL 82 13.901 5.750 0.780 1.00 0.00 O +ATOM 248 HW1 SOL 82 13.361 5.540 1.590 1.00 0.00 H +ATOM 249 HW2 SOL 82 14.811 5.340 0.870 1.00 0.00 H +ATOM 250 OW SOL 83 5.270 2.560 3.280 1.00 0.00 O +ATOM 251 HW1 SOL 83 5.540 1.970 2.530 1.00 0.00 H +ATOM 252 HW2 SOL 83 5.270 3.510 2.970 1.00 0.00 H +ATOM 253 OW SOL 84 17.541 12.231 15.881 1.00 0.00 O +ATOM 254 HW1 SOL 84 18.451 11.841 15.751 1.00 0.00 H +ATOM 255 HW2 SOL 84 17.621 13.191 16.121 1.00 0.00 H +ATOM 256 OW SOL 85 10.641 13.471 13.401 1.00 0.00 O +ATOM 257 HW1 SOL 85 9.841 13.241 13.951 1.00 0.00 H +ATOM 258 HW2 SOL 85 11.471 13.211 13.891 1.00 0.00 H +ATOM 259 OW SOL 86 11.111 11.951 11.001 1.00 0.00 O +ATOM 260 HW1 SOL 86 10.711 12.391 11.811 1.00 0.00 H +ATOM 261 HW2 SOL 86 10.701 12.321 10.171 1.00 0.00 H +ATOM 262 OW SOL 87 16.381 10.991 10.791 1.00 0.00 O +ATOM 263 HW1 SOL 87 16.431 11.801 11.381 1.00 0.00 H +ATOM 264 HW2 SOL 87 15.521 11.011 10.281 1.00 0.00 H +ATOM 265 OW SOL 88 9.150 0.890 14.021 1.00 0.00 O +ATOM 266 HW1 SOL 88 9.400 0.690 13.071 1.00 0.00 H +ATOM 267 HW2 SOL 88 9.870 1.450 14.441 1.00 0.00 H +ATOM 268 OW SOL 89 9.801 11.161 17.191 1.00 0.00 O +ATOM 269 HW1 SOL 89 8.811 11.221 17.291 1.00 0.00 H +ATOM 270 HW2 SOL 89 10.031 10.361 16.631 1.00 0.00 H +ATOM 271 OW SOL 90 7.050 10.501 3.680 1.00 0.00 O +ATOM 272 HW1 SOL 90 6.910 10.571 4.670 1.00 0.00 H +ATOM 273 HW2 SOL 90 7.890 9.991 3.500 1.00 0.00 H +ATOM 274 OW SOL 91 4.100 8.130 12.511 1.00 0.00 O +ATOM 275 HW1 SOL 91 4.960 8.250 13.011 1.00 0.00 H +ATOM 276 HW2 SOL 91 3.680 7.260 12.781 1.00 0.00 H +ATOM 277 OW SOL 92 12.741 3.860 12.621 1.00 0.00 O +ATOM 278 HW1 SOL 92 12.951 4.600 13.261 1.00 0.00 H +ATOM 279 HW2 SOL 92 11.851 4.030 12.191 1.00 0.00 H +ATOM 280 OW SOL 93 0.640 15.641 13.311 1.00 0.00 O +ATOM 281 HW1 SOL 93 0.180 16.461 12.971 1.00 0.00 H +ATOM 282 HW2 SOL 93 1.620 15.831 13.401 1.00 0.00 H +ATOM 283 OW SOL 94 3.670 11.001 5.010 1.00 0.00 O +ATOM 284 HW1 SOL 94 3.600 11.831 4.450 1.00 0.00 H +ATOM 285 HW2 SOL 94 3.710 10.201 4.410 1.00 0.00 H +ATOM 286 OW SOL 95 5.660 5.370 8.650 1.00 0.00 O +ATOM 287 HW1 SOL 95 5.780 6.030 7.910 1.00 0.00 H +ATOM 288 HW2 SOL 95 6.120 5.710 9.480 1.00 0.00 H +ATOM 289 OW SOL 96 12.521 13.481 3.880 1.00 0.00 O +ATOM 290 HW1 SOL 96 13.021 14.251 4.280 1.00 0.00 H +ATOM 291 HW2 SOL 96 11.571 13.501 4.200 1.00 0.00 H +ATOM 292 OW SOL 97 12.721 14.451 11.421 1.00 0.00 O +ATOM 293 HW1 SOL 97 13.191 14.581 12.291 1.00 0.00 H +ATOM 294 HW2 SOL 97 12.061 13.711 11.511 1.00 0.00 H +ATOM 295 OW SOL 98 15.821 6.390 4.720 1.00 0.00 O +ATOM 296 HW1 SOL 98 15.511 7.000 5.450 1.00 0.00 H +ATOM 297 HW2 SOL 98 16.321 6.910 4.030 1.00 0.00 H +ATOM 298 OW SOL 99 3.540 15.101 13.291 1.00 0.00 O +ATOM 299 HW1 SOL 99 3.330 14.661 12.421 1.00 0.00 H +ATOM 300 HW2 SOL 99 4.510 15.361 13.321 1.00 0.00 H +ATOM 301 OW SOL 100 4.020 7.510 15.981 1.00 0.00 O +ATOM 302 HW1 SOL 100 4.700 8.060 15.511 1.00 0.00 H +ATOM 303 HW2 SOL 100 4.420 6.630 16.251 1.00 0.00 H +ATOM 304 OW SOL 101 15.871 7.790 16.701 1.00 0.00 O +ATOM 305 HW1 SOL 101 14.951 8.170 16.651 1.00 0.00 H +ATOM 306 HW2 SOL 101 16.471 8.260 16.051 1.00 0.00 H +ATOM 307 OW SOL 102 10.131 1.050 17.701 1.00 0.00 O +ATOM 308 HW1 SOL 102 10.191 1.900 17.181 1.00 0.00 H +ATOM 309 HW2 SOL 102 10.451 0.290 17.131 1.00 0.00 H +ATOM 310 OW SOL 103 5.040 0.500 17.401 1.00 0.00 O +ATOM 311 HW1 SOL 103 4.620 -0.070 16.701 1.00 0.00 H +ATOM 312 HW2 SOL 103 4.380 1.190 17.721 1.00 0.00 H +ATOM 313 OW SOL 104 5.730 8.700 10.291 1.00 0.00 O +ATOM 314 HW1 SOL 104 6.170 9.590 10.201 1.00 0.00 H +ATOM 315 HW2 SOL 104 5.100 8.700 11.061 1.00 0.00 H +ATOM 316 OW SOL 105 13.601 8.620 10.451 1.00 0.00 O +ATOM 317 HW1 SOL 105 12.851 8.620 9.791 1.00 0.00 H +ATOM 318 HW2 SOL 105 13.971 7.700 10.541 1.00 0.00 H +ATOM 319 OW SOL 106 12.091 5.250 2.750 1.00 0.00 O +ATOM 320 HW1 SOL 106 12.221 4.410 3.290 1.00 0.00 H +ATOM 321 HW2 SOL 106 11.801 5.990 3.350 1.00 0.00 H +ATOM 322 OW SOL 107 0.370 13.101 12.821 1.00 0.00 O +ATOM 323 HW1 SOL 107 0.900 12.611 13.501 1.00 0.00 H +ATOM 324 HW2 SOL 107 0.590 14.081 12.871 1.00 0.00 H +ATOM 325 OW SOL 108 7.320 6.340 10.641 1.00 0.00 O +ATOM 326 HW1 SOL 108 7.910 6.080 9.881 1.00 0.00 H +ATOM 327 HW2 SOL 108 7.040 7.300 10.531 1.00 0.00 H +ATOM 328 OW SOL 109 17.281 9.351 18.541 1.00 0.00 O +ATOM 329 HW1 SOL 109 16.821 9.281 17.651 1.00 0.00 H +ATOM 330 HW2 SOL 109 16.661 9.791 19.201 1.00 0.00 H +ATOM 331 OW SOL 110 3.070 0.630 6.180 1.00 0.00 O +ATOM 332 HW1 SOL 110 2.960 1.570 6.510 1.00 0.00 H +ATOM 333 HW2 SOL 110 3.020 0.000 6.950 1.00 0.00 H +ATOM 334 OW SOL 111 16.221 3.670 3.740 1.00 0.00 O +ATOM 335 HW1 SOL 111 16.241 2.910 4.380 1.00 0.00 H +ATOM 336 HW2 SOL 111 15.741 4.440 4.140 1.00 0.00 H +ATOM 337 OW SOL 112 10.231 7.660 9.661 1.00 0.00 O +ATOM 338 HW1 SOL 112 10.381 7.870 10.621 1.00 0.00 H +ATOM 339 HW2 SOL 112 9.931 6.710 9.571 1.00 0.00 H +ATOM 340 OW SOL 113 9.801 15.731 17.001 1.00 0.00 O +ATOM 341 HW1 SOL 113 9.601 16.171 16.121 1.00 0.00 H +ATOM 342 HW2 SOL 113 10.191 14.821 16.841 1.00 0.00 H +ATOM 343 OW SOL 114 18.591 15.181 16.051 1.00 0.00 O +ATOM 344 HW1 SOL 114 18.731 15.451 15.101 1.00 0.00 H +ATOM 345 HW2 SOL 114 19.421 15.401 16.581 1.00 0.00 H +ATOM 346 OW SOL 115 3.500 8.980 18.041 1.00 0.00 O +ATOM 347 HW1 SOL 115 4.260 9.420 18.521 1.00 0.00 H +ATOM 348 HW2 SOL 115 3.850 8.510 17.221 1.00 0.00 H +ATOM 349 OW SOL 116 15.401 2.740 1.250 1.00 0.00 O +ATOM 350 HW1 SOL 116 14.791 1.990 1.480 1.00 0.00 H +ATOM 351 HW2 SOL 116 15.621 3.260 2.080 1.00 0.00 H +ATOM 352 OW SOL 117 13.031 8.380 0.420 1.00 0.00 O +ATOM 353 HW1 SOL 117 13.371 7.450 0.570 1.00 0.00 H +ATOM 354 HW2 SOL 117 13.211 8.650 -0.530 1.00 0.00 H +ATOM 355 OW SOL 118 10.681 13.331 8.490 1.00 0.00 O +ATOM 356 HW1 SOL 118 10.751 12.491 7.940 1.00 0.00 H +ATOM 357 HW2 SOL 118 11.301 14.021 8.130 1.00 0.00 H +ATOM 358 OW SOL 119 3.190 8.100 9.491 1.00 0.00 O +ATOM 359 HW1 SOL 119 4.120 8.460 9.541 1.00 0.00 H +ATOM 360 HW2 SOL 119 3.130 7.250 10.011 1.00 0.00 H +ATOM 361 OW SOL 120 3.390 5.090 10.061 1.00 0.00 O +ATOM 362 HW1 SOL 120 2.870 4.260 9.891 1.00 0.00 H +ATOM 363 HW2 SOL 120 4.160 5.140 9.421 1.00 0.00 H +ATOM 364 OW SOL 121 11.381 3.800 16.781 1.00 0.00 O +ATOM 365 HW1 SOL 121 10.931 4.430 17.421 1.00 0.00 H +ATOM 366 HW2 SOL 121 12.311 4.110 16.611 1.00 0.00 H +ATOM 367 OW SOL 122 11.601 2.070 14.771 1.00 0.00 O +ATOM 368 HW1 SOL 122 11.601 2.710 15.541 1.00 0.00 H +ATOM 369 HW2 SOL 122 11.881 2.550 13.941 1.00 0.00 H +ATOM 370 OW SOL 123 0.880 18.011 9.270 1.00 0.00 O +ATOM 371 HW1 SOL 123 0.460 17.151 9.000 1.00 0.00 H +ATOM 372 HW2 SOL 123 1.820 18.041 8.930 1.00 0.00 H +ATOM 373 OW SOL 124 5.040 15.681 9.100 1.00 0.00 O +ATOM 374 HW1 SOL 124 5.700 16.421 9.190 1.00 0.00 H +ATOM 375 HW2 SOL 124 5.480 14.891 8.680 1.00 0.00 H +ATOM 376 OW SOL 125 10.021 7.960 12.381 1.00 0.00 O +ATOM 377 HW1 SOL 125 10.431 7.640 13.241 1.00 0.00 H +ATOM 378 HW2 SOL 125 9.061 7.690 12.351 1.00 0.00 H +ATOM 379 OW SOL 126 0.400 5.440 11.141 1.00 0.00 O +ATOM 380 HW1 SOL 126 1.250 5.110 10.731 1.00 0.00 H +ATOM 381 HW2 SOL 126 0.530 5.590 12.121 1.00 0.00 H +ATOM 382 OW SOL 127 1.890 5.200 17.221 1.00 0.00 O +ATOM 383 HW1 SOL 127 2.480 4.800 16.521 1.00 0.00 H +ATOM 384 HW2 SOL 127 1.310 5.910 16.811 1.00 0.00 H +ATOM 385 OW SOL 128 13.691 9.501 16.601 1.00 0.00 O +ATOM 386 HW1 SOL 128 14.081 10.391 16.801 1.00 0.00 H +ATOM 387 HW2 SOL 128 13.791 9.301 15.631 1.00 0.00 H +ATOM 388 OW SOL 129 8.150 5.720 3.250 1.00 0.00 O +ATOM 389 HW1 SOL 129 8.220 4.830 2.790 1.00 0.00 H +ATOM 390 HW2 SOL 129 7.210 6.060 3.170 1.00 0.00 H +ATOM 391 OW SOL 130 16.571 6.040 12.061 1.00 0.00 O +ATOM 392 HW1 SOL 130 16.191 5.350 12.681 1.00 0.00 H +ATOM 393 HW2 SOL 130 17.391 5.680 11.621 1.00 0.00 H +ATOM 394 OW SOL 131 2.520 15.641 17.441 1.00 0.00 O +ATOM 395 HW1 SOL 131 2.220 16.211 18.201 1.00 0.00 H +ATOM 396 HW2 SOL 131 2.450 14.671 17.701 1.00 0.00 H +ATOM 397 OW SOL 132 6.710 4.640 12.691 1.00 0.00 O +ATOM 398 HW1 SOL 132 6.370 3.750 12.391 1.00 0.00 H +ATOM 399 HW2 SOL 132 6.970 5.180 11.891 1.00 0.00 H +ATOM 400 OW SOL 133 9.300 16.781 14.651 1.00 0.00 O +ATOM 401 HW1 SOL 133 9.060 16.601 13.701 1.00 0.00 H +ATOM 402 HW2 SOL 133 9.600 17.721 14.751 1.00 0.00 H +ATOM 403 OW SOL 134 4.730 5.000 1.910 1.00 0.00 O +ATOM 404 HW1 SOL 134 5.340 5.800 1.950 1.00 0.00 H +ATOM 405 HW2 SOL 134 3.780 5.310 1.980 1.00 0.00 H +ATOM 406 OW SOL 135 1.590 11.371 14.661 1.00 0.00 O +ATOM 407 HW1 SOL 135 1.810 10.761 15.421 1.00 0.00 H +ATOM 408 HW2 SOL 135 1.690 10.881 13.801 1.00 0.00 H +ATOM 409 OW SOL 136 13.471 10.591 12.341 1.00 0.00 O +ATOM 410 HW1 SOL 136 13.711 9.961 11.601 1.00 0.00 H +ATOM 411 HW2 SOL 136 12.571 10.991 12.161 1.00 0.00 H +ATOM 412 OW SOL 137 13.021 8.550 3.090 1.00 0.00 O +ATOM 413 HW1 SOL 137 12.161 8.240 3.510 1.00 0.00 H +ATOM 414 HW2 SOL 137 12.981 8.410 2.100 1.00 0.00 H +ATOM 415 OW SOL 138 17.591 17.471 11.541 1.00 0.00 O +ATOM 416 HW1 SOL 138 18.201 17.771 10.811 1.00 0.00 H +ATOM 417 HW2 SOL 138 17.211 16.581 11.321 1.00 0.00 H +ATOM 418 OW SOL 139 12.521 17.311 11.281 1.00 0.00 O +ATOM 419 HW1 SOL 139 13.361 17.361 10.741 1.00 0.00 H +ATOM 420 HW2 SOL 139 12.291 16.351 11.461 1.00 0.00 H +ATOM 421 OW SOL 140 0.830 12.581 10.221 1.00 0.00 O +ATOM 422 HW1 SOL 140 0.780 12.571 11.221 1.00 0.00 H +ATOM 423 HW2 SOL 140 0.000 12.171 9.841 1.00 0.00 H +ATOM 424 OW SOL 141 6.880 16.621 17.161 1.00 0.00 O +ATOM 425 HW1 SOL 141 6.320 17.431 17.251 1.00 0.00 H +ATOM 426 HW2 SOL 141 7.400 16.661 16.301 1.00 0.00 H +ATOM 427 OW SOL 142 9.030 0.860 1.330 1.00 0.00 O +ATOM 428 HW1 SOL 142 9.540 0.870 0.470 1.00 0.00 H +ATOM 429 HW2 SOL 142 9.590 0.440 2.040 1.00 0.00 H +ATOM 430 OW SOL 143 17.261 1.350 5.230 1.00 0.00 O +ATOM 431 HW1 SOL 143 17.991 1.180 4.560 1.00 0.00 H +ATOM 432 HW2 SOL 143 16.951 0.480 5.610 1.00 0.00 H +ATOM 433 OW SOL 144 13.881 15.731 4.770 1.00 0.00 O +ATOM 434 HW1 SOL 144 14.551 15.851 4.030 1.00 0.00 H +ATOM 435 HW2 SOL 144 13.481 16.621 5.000 1.00 0.00 H +ATOM 436 OW SOL 145 12.801 9.270 6.720 1.00 0.00 O +ATOM 437 HW1 SOL 145 13.401 8.460 6.740 1.00 0.00 H +ATOM 438 HW2 SOL 145 13.201 9.960 6.120 1.00 0.00 H +ATOM 439 OW SOL 146 8.300 12.731 14.221 1.00 0.00 O +ATOM 440 HW1 SOL 146 8.250 13.061 15.171 1.00 0.00 H +ATOM 441 HW2 SOL 146 7.440 12.921 13.761 1.00 0.00 H +ATOM 442 OW SOL 147 6.720 16.161 1.540 1.00 0.00 O +ATOM 443 HW1 SOL 147 6.810 16.261 0.550 1.00 0.00 H +ATOM 444 HW2 SOL 147 6.320 15.271 1.750 1.00 0.00 H +ATOM 445 OW SOL 148 16.501 17.201 13.941 1.00 0.00 O +ATOM 446 HW1 SOL 148 17.031 17.301 13.101 1.00 0.00 H +ATOM 447 HW2 SOL 148 16.231 18.101 14.281 1.00 0.00 H +ATOM 448 OW SOL 149 2.630 3.260 7.200 1.00 0.00 O +ATOM 449 HW1 SOL 149 1.840 3.770 6.860 1.00 0.00 H +ATOM 450 HW2 SOL 149 2.540 3.110 8.180 1.00 0.00 H +ATOM 451 OW SOL 150 11.941 16.121 0.310 1.00 0.00 O +ATOM 452 HW1 SOL 150 12.001 15.191 0.680 1.00 0.00 H +ATOM 453 HW2 SOL 150 11.351 16.121 -0.490 1.00 0.00 H +ATOM 454 OW SOL 151 8.220 10.021 13.721 1.00 0.00 O +ATOM 455 HW1 SOL 151 8.620 10.011 12.801 1.00 0.00 H +ATOM 456 HW2 SOL 151 8.320 10.941 14.121 1.00 0.00 H +ATOM 457 OW SOL 152 9.160 9.100 2.910 1.00 0.00 O +ATOM 458 HW1 SOL 152 9.790 9.480 2.230 1.00 0.00 H +ATOM 459 HW2 SOL 152 9.560 8.270 3.300 1.00 0.00 H +ATOM 460 OW SOL 153 15.041 16.071 0.440 1.00 0.00 O +ATOM 461 HW1 SOL 153 14.121 16.441 0.510 1.00 0.00 H +ATOM 462 HW2 SOL 153 15.421 16.271 -0.460 1.00 0.00 H +ATOM 463 OW SOL 154 3.720 12.881 14.901 1.00 0.00 O +ATOM 464 HW1 SOL 154 3.590 13.811 14.561 1.00 0.00 H +ATOM 465 HW2 SOL 154 2.880 12.361 14.771 1.00 0.00 H +ATOM 466 OW SOL 155 16.141 12.921 12.891 1.00 0.00 O +ATOM 467 HW1 SOL 155 16.741 12.951 13.691 1.00 0.00 H +ATOM 468 HW2 SOL 155 15.391 13.561 13.021 1.00 0.00 H +ATOM 469 OW SOL 156 10.391 10.981 6.960 1.00 0.00 O +ATOM 470 HW1 SOL 156 9.691 10.511 7.500 1.00 0.00 H +ATOM 471 HW2 SOL 156 10.981 10.301 6.530 1.00 0.00 H +ATOM 472 OW SOL 157 10.141 2.360 9.711 1.00 0.00 O +ATOM 473 HW1 SOL 157 10.061 2.000 8.781 1.00 0.00 H +ATOM 474 HW2 SOL 157 10.121 1.600 10.361 1.00 0.00 H +ATOM 475 OW SOL 158 5.900 14.871 4.910 1.00 0.00 O +ATOM 476 HW1 SOL 158 6.320 14.291 4.210 1.00 0.00 H +ATOM 477 HW2 SOL 158 5.460 15.661 4.470 1.00 0.00 H +ATOM 478 OW SOL 159 17.091 3.850 13.811 1.00 0.00 O +ATOM 479 HW1 SOL 159 17.821 4.540 13.851 1.00 0.00 H +ATOM 480 HW2 SOL 159 17.371 3.100 13.221 1.00 0.00 H +ATOM 481 OW SOL 160 2.550 13.481 2.900 1.00 0.00 O +ATOM 482 HW1 SOL 160 1.590 13.491 2.630 1.00 0.00 H +ATOM 483 HW2 SOL 160 2.670 14.011 3.740 1.00 0.00 H +ATOM 484 OW SOL 161 6.720 2.030 14.891 1.00 0.00 O +ATOM 485 HW1 SOL 161 7.620 1.870 14.491 1.00 0.00 H +ATOM 486 HW2 SOL 161 6.800 2.080 15.881 1.00 0.00 H +ATOM 487 OW SOL 162 14.401 8.560 13.981 1.00 0.00 O +ATOM 488 HW1 SOL 162 13.831 9.080 13.351 1.00 0.00 H +ATOM 489 HW2 SOL 162 15.361 8.680 13.741 1.00 0.00 H +ATOM 490 OW SOL 163 11.831 13.351 1.190 1.00 0.00 O +ATOM 491 HW1 SOL 163 10.841 13.241 1.210 1.00 0.00 H +ATOM 492 HW2 SOL 163 12.171 13.501 2.120 1.00 0.00 H +ATOM 493 OW SOL 164 6.130 8.420 14.311 1.00 0.00 O +ATOM 494 HW1 SOL 164 6.690 9.230 14.141 1.00 0.00 H +ATOM 495 HW2 SOL 164 6.720 7.620 14.341 1.00 0.00 H +ATOM 496 OW SOL 165 14.931 17.671 9.591 1.00 0.00 O +ATOM 497 HW1 SOL 165 15.261 18.311 8.901 1.00 0.00 H +ATOM 498 HW2 SOL 165 15.591 17.611 10.341 1.00 0.00 H +ATOM 499 OW SOL 166 7.160 5.650 17.081 1.00 0.00 O +ATOM 500 HW1 SOL 166 7.350 6.300 17.821 1.00 0.00 H +ATOM 501 HW2 SOL 166 7.760 4.850 17.171 1.00 0.00 H +ATOM 502 OW SOL 167 14.501 12.201 16.331 1.00 0.00 O +ATOM 503 HW1 SOL 167 14.411 12.101 17.321 1.00 0.00 H +ATOM 504 HW2 SOL 167 15.461 12.131 16.071 1.00 0.00 H +ATOM 505 OW SOL 168 3.900 17.411 15.601 1.00 0.00 O +ATOM 506 HW1 SOL 168 2.990 17.821 15.581 1.00 0.00 H +ATOM 507 HW2 SOL 168 3.830 16.471 15.921 1.00 0.00 H +ATOM 508 OW SOL 169 16.741 8.830 12.541 1.00 0.00 O +ATOM 509 HW1 SOL 169 16.471 7.940 12.171 1.00 0.00 H +ATOM 510 HW2 SOL 169 16.751 9.510 11.811 1.00 0.00 H +ATOM 511 OW SOL 170 12.251 3.250 4.490 1.00 0.00 O +ATOM 512 HW1 SOL 170 12.901 2.510 4.380 1.00 0.00 H +ATOM 513 HW2 SOL 170 12.451 3.750 5.330 1.00 0.00 H +ATOM 514 OW SOL 171 5.940 7.450 6.520 1.00 0.00 O +ATOM 515 HW1 SOL 171 6.440 8.300 6.330 1.00 0.00 H +ATOM 516 HW2 SOL 171 5.060 7.470 6.040 1.00 0.00 H +ATOM 517 OW SOL 172 17.771 3.420 16.421 1.00 0.00 O +ATOM 518 HW1 SOL 172 17.601 3.730 15.481 1.00 0.00 H +ATOM 519 HW2 SOL 172 16.931 3.050 16.801 1.00 0.00 H +ATOM 520 OW SOL 173 17.301 9.341 15.171 1.00 0.00 O +ATOM 521 HW1 SOL 173 17.681 10.251 15.321 1.00 0.00 H +ATOM 522 HW2 SOL 173 17.221 9.171 14.181 1.00 0.00 H +ATOM 523 OW SOL 174 8.590 13.741 0.160 1.00 0.00 O +ATOM 524 HW1 SOL 174 8.130 13.891 1.040 1.00 0.00 H +ATOM 525 HW2 SOL 174 9.030 14.591 -0.140 1.00 0.00 H +ATOM 526 OW SOL 175 6.610 17.901 9.531 1.00 0.00 O +ATOM 527 HW1 SOL 175 6.150 18.781 9.401 1.00 0.00 H +ATOM 528 HW2 SOL 175 7.600 18.021 9.461 1.00 0.00 H +ATOM 529 OW SOL 176 14.081 18.511 17.201 1.00 0.00 O +ATOM 530 HW1 SOL 176 13.121 18.401 16.931 1.00 0.00 H +ATOM 531 HW2 SOL 176 14.641 17.841 16.721 1.00 0.00 H +ATOM 532 OW SOL 177 8.590 9.561 8.610 1.00 0.00 O +ATOM 533 HW1 SOL 177 9.130 8.871 9.090 1.00 0.00 H +ATOM 534 HW2 SOL 177 8.270 10.251 9.270 1.00 0.00 H +ATOM 535 OW SOL 178 10.831 9.841 0.870 1.00 0.00 O +ATOM 536 HW1 SOL 178 10.601 10.371 0.050 1.00 0.00 H +ATOM 537 HW2 SOL 178 11.641 9.281 0.680 1.00 0.00 H +ATOM 538 OW SOL 179 18.611 15.691 8.510 1.00 0.00 O +ATOM 539 HW1 SOL 179 17.901 15.571 7.810 1.00 0.00 H +ATOM 540 HW2 SOL 179 18.621 14.901 9.110 1.00 0.00 H +ATOM 541 OW SOL 180 0.790 12.401 6.530 1.00 0.00 O +ATOM 542 HW1 SOL 180 0.780 11.931 7.410 1.00 0.00 H +ATOM 543 HW2 SOL 180 1.610 12.121 6.020 1.00 0.00 H +ATOM 544 OW SOL 181 6.720 13.911 16.241 1.00 0.00 O +ATOM 545 HW1 SOL 181 5.940 13.411 16.621 1.00 0.00 H +ATOM 546 HW2 SOL 181 6.690 14.861 16.551 1.00 0.00 H +ATOM 547 OW SOL 182 4.280 4.240 5.200 1.00 0.00 O +ATOM 548 HW1 SOL 182 4.580 3.520 4.580 1.00 0.00 H +ATOM 549 HW2 SOL 182 3.890 3.840 6.030 1.00 0.00 H +ATOM 550 OW SOL 183 17.051 14.871 11.041 1.00 0.00 O +ATOM 551 HW1 SOL 183 16.121 14.621 10.771 1.00 0.00 H +ATOM 552 HW2 SOL 183 17.311 14.371 11.861 1.00 0.00 H +ATOM 553 OW SOL 184 3.170 5.470 12.801 1.00 0.00 O +ATOM 554 HW1 SOL 184 3.550 4.880 13.521 1.00 0.00 H +ATOM 555 HW2 SOL 184 3.570 5.210 11.921 1.00 0.00 H +ATOM 556 OW SOL 185 8.120 15.861 6.870 1.00 0.00 O +ATOM 557 HW1 SOL 185 8.440 15.961 5.930 1.00 0.00 H +ATOM 558 HW2 SOL 185 7.330 15.241 6.890 1.00 0.00 H +ATOM 559 OW SOL 186 14.241 2.140 11.121 1.00 0.00 O +ATOM 560 HW1 SOL 186 14.761 1.490 11.671 1.00 0.00 H +ATOM 561 HW2 SOL 186 13.751 2.770 11.731 1.00 0.00 H +ATOM 562 OW SOL 187 10.011 0.340 11.541 1.00 0.00 O +ATOM 563 HW1 SOL 187 9.381 -0.380 11.231 1.00 0.00 H +ATOM 564 HW2 SOL 187 10.941 -0.020 11.541 1.00 0.00 H +ATOM 565 OW SOL 188 7.700 13.301 3.010 1.00 0.00 O +ATOM 566 HW1 SOL 188 7.240 12.431 3.180 1.00 0.00 H +ATOM 567 HW2 SOL 188 8.610 13.271 3.420 1.00 0.00 H +ATOM 568 OW SOL 189 6.180 15.671 12.841 1.00 0.00 O +ATOM 569 HW1 SOL 189 6.130 16.491 13.411 1.00 0.00 H +ATOM 570 HW2 SOL 189 7.070 15.641 12.391 1.00 0.00 H +ATOM 571 OW SOL 190 13.521 0.520 1.680 1.00 0.00 O +ATOM 572 HW1 SOL 190 13.871 0.110 0.840 1.00 0.00 H +ATOM 573 HW2 SOL 190 12.621 0.140 1.880 1.00 0.00 H +ATOM 574 OW SOL 191 13.001 4.530 6.910 1.00 0.00 O +ATOM 575 HW1 SOL 191 12.411 5.330 6.950 1.00 0.00 H +ATOM 576 HW2 SOL 191 13.151 4.180 7.840 1.00 0.00 H +ATOM 577 OW SOL 192 15.931 2.210 8.820 1.00 0.00 O +ATOM 578 HW1 SOL 192 15.091 2.200 9.360 1.00 0.00 H +ATOM 579 HW2 SOL 192 15.951 3.040 8.260 1.00 0.00 H +ATOM 580 OW SOL 193 0.390 10.771 3.000 1.00 0.00 O +ATOM 581 HW1 SOL 193 1.380 10.661 2.910 1.00 0.00 H +ATOM 582 HW2 SOL 193 -0.010 9.911 3.320 1.00 0.00 H +ATOM 583 OW SOL 194 8.750 16.461 3.370 1.00 0.00 O +ATOM 584 HW1 SOL 194 7.980 16.111 2.830 1.00 0.00 H +ATOM 585 HW2 SOL 194 8.430 17.171 3.990 1.00 0.00 H +ATOM 586 OW SOL 195 5.690 12.751 30.271 1.00 0.00 O +ATOM 587 HW1 SOL 195 4.760 12.681 29.901 1.00 0.00 H +ATOM 588 HW2 SOL 195 5.800 13.641 30.711 1.00 0.00 H +ATOM 589 OW SOL 196 15.551 15.111 25.651 1.00 0.00 O +ATOM 590 HW1 SOL 196 14.981 14.951 26.461 1.00 0.00 H +ATOM 591 HW2 SOL 196 14.961 15.211 24.851 1.00 0.00 H +ATOM 592 OW SOL 197 17.431 6.180 27.181 1.00 0.00 O +ATOM 593 HW1 SOL 197 17.761 7.120 27.181 1.00 0.00 H +ATOM 594 HW2 SOL 197 17.941 5.640 27.841 1.00 0.00 H +ATOM 595 OW SOL 198 11.351 7.030 25.791 1.00 0.00 O +ATOM 596 HW1 SOL 198 11.921 7.810 25.541 1.00 0.00 H +ATOM 597 HW2 SOL 198 10.751 7.290 26.551 1.00 0.00 H +ATOM 598 OW SOL 199 17.551 6.070 20.931 1.00 0.00 O +ATOM 599 HW1 SOL 199 17.431 5.940 19.941 1.00 0.00 H +ATOM 600 HW2 SOL 199 17.251 5.260 21.421 1.00 0.00 H +ATOM 601 OW SOL 200 7.680 11.441 28.851 1.00 0.00 O +ATOM 602 HW1 SOL 200 6.900 11.611 29.451 1.00 0.00 H +ATOM 603 HW2 SOL 200 8.020 12.311 28.491 1.00 0.00 H +ATOM 604 OW SOL 201 6.850 10.121 25.271 1.00 0.00 O +ATOM 605 HW1 SOL 201 7.540 9.961 25.971 1.00 0.00 H +ATOM 606 HW2 SOL 201 6.120 10.691 25.651 1.00 0.00 H +ATOM 607 OW SOL 202 2.400 10.911 27.481 1.00 0.00 O +ATOM 608 HW1 SOL 202 2.540 10.071 28.001 1.00 0.00 H +ATOM 609 HW2 SOL 202 1.850 11.551 28.031 1.00 0.00 H +ATOM 610 OW SOL 203 6.060 9.641 19.851 1.00 0.00 O +ATOM 611 HW1 SOL 203 6.130 10.481 19.311 1.00 0.00 H +ATOM 612 HW2 SOL 203 6.520 9.771 20.731 1.00 0.00 H +ATOM 613 OW SOL 204 1.220 6.430 24.251 1.00 0.00 O +ATOM 614 HW1 SOL 204 0.770 5.550 24.421 1.00 0.00 H +ATOM 615 HW2 SOL 204 1.210 6.970 25.091 1.00 0.00 H +ATOM 616 OW SOL 205 18.421 17.671 22.211 1.00 0.00 O +ATOM 617 HW1 SOL 205 18.961 17.381 23.011 1.00 0.00 H +ATOM 618 HW2 SOL 205 18.721 18.571 21.921 1.00 0.00 H +ATOM 619 OW SOL 206 16.891 9.220 24.741 1.00 0.00 O +ATOM 620 HW1 SOL 206 17.841 8.930 24.821 1.00 0.00 H +ATOM 621 HW2 SOL 206 16.811 9.870 23.991 1.00 0.00 H +ATOM 622 OW SOL 207 16.411 11.081 22.941 1.00 0.00 O +ATOM 623 HW1 SOL 207 17.271 11.101 22.421 1.00 0.00 H +ATOM 624 HW2 SOL 207 16.551 11.551 23.821 1.00 0.00 H +ATOM 625 OW SOL 208 6.130 13.651 25.881 1.00 0.00 O +ATOM 626 HW1 SOL 208 5.640 12.781 25.971 1.00 0.00 H +ATOM 627 HW2 SOL 208 5.900 14.081 25.011 1.00 0.00 H +ATOM 628 OW SOL 209 8.090 0.040 23.641 1.00 0.00 O +ATOM 629 HW1 SOL 209 8.490 0.950 23.551 1.00 0.00 H +ATOM 630 HW2 SOL 209 7.090 0.120 23.701 1.00 0.00 H +ATOM 631 OW SOL 210 1.970 9.761 0.031 1.00 0.00 O +ATOM 632 HW1 SOL 210 2.860 9.311 -0.109 1.00 0.00 H +ATOM 633 HW2 SOL 210 1.240 9.111 -0.159 1.00 0.00 H +ATOM 634 OW SOL 211 15.251 9.991 20.521 1.00 0.00 O +ATOM 635 HW1 SOL 211 14.621 9.231 20.651 1.00 0.00 H +ATOM 636 HW2 SOL 211 15.731 10.171 21.381 1.00 0.00 H +ATOM 637 OW SOL 212 14.661 14.171 28.151 1.00 0.00 O +ATOM 638 HW1 SOL 212 14.071 14.231 28.951 1.00 0.00 H +ATOM 639 HW2 SOL 212 14.511 13.291 27.691 1.00 0.00 H +ATOM 640 OW SOL 213 16.671 17.141 24.341 1.00 0.00 O +ATOM 641 HW1 SOL 213 16.261 16.911 23.461 1.00 0.00 H +ATOM 642 HW2 SOL 213 16.491 16.401 24.991 1.00 0.00 H +ATOM 643 OW SOL 214 5.980 7.290 21.321 1.00 0.00 O +ATOM 644 HW1 SOL 214 6.220 7.980 20.641 1.00 0.00 H +ATOM 645 HW2 SOL 214 5.200 7.620 21.861 1.00 0.00 H +ATOM 646 OW SOL 215 12.811 3.450 28.061 1.00 0.00 O +ATOM 647 HW1 SOL 215 11.951 2.950 27.931 1.00 0.00 H +ATOM 648 HW2 SOL 215 13.431 2.910 28.621 1.00 0.00 H +ATOM 649 OW SOL 216 15.761 16.621 21.691 1.00 0.00 O +ATOM 650 HW1 SOL 216 16.651 17.081 21.721 1.00 0.00 H +ATOM 651 HW2 SOL 216 15.551 16.381 20.741 1.00 0.00 H +ATOM 652 OW SOL 217 10.411 7.010 22.911 1.00 0.00 O +ATOM 653 HW1 SOL 217 10.671 6.970 23.871 1.00 0.00 H +ATOM 654 HW2 SOL 217 9.561 6.500 22.771 1.00 0.00 H +ATOM 655 OW SOL 218 8.650 3.480 20.571 1.00 0.00 O +ATOM 656 HW1 SOL 218 9.240 4.110 20.081 1.00 0.00 H +ATOM 657 HW2 SOL 218 8.840 2.540 20.281 1.00 0.00 H +ATOM 658 OW SOL 219 13.621 11.441 24.071 1.00 0.00 O +ATOM 659 HW1 SOL 219 14.451 11.151 23.591 1.00 0.00 H +ATOM 660 HW2 SOL 219 13.131 12.111 23.511 1.00 0.00 H +ATOM 661 OW SOL 220 5.500 1.960 27.471 1.00 0.00 O +ATOM 662 HW1 SOL 220 5.450 1.910 28.471 1.00 0.00 H +ATOM 663 HW2 SOL 220 5.520 2.920 27.181 1.00 0.00 H +ATOM 664 OW SOL 221 10.081 14.561 23.391 1.00 0.00 O +ATOM 665 HW1 SOL 221 9.621 15.281 22.871 1.00 0.00 H +ATOM 666 HW2 SOL 221 10.041 14.761 24.371 1.00 0.00 H +ATOM 667 OW SOL 222 3.510 18.011 27.151 1.00 0.00 O +ATOM 668 HW1 SOL 222 4.010 17.151 27.211 1.00 0.00 H +ATOM 669 HW2 SOL 222 4.160 18.781 27.121 1.00 0.00 H +ATOM 670 OW SOL 223 17.951 10.661 27.351 1.00 0.00 O +ATOM 671 HW1 SOL 223 17.331 10.511 26.591 1.00 0.00 H +ATOM 672 HW2 SOL 223 17.431 10.771 28.201 1.00 0.00 H +ATOM 673 OW SOL 224 3.210 9.431 21.041 1.00 0.00 O +ATOM 674 HW1 SOL 224 4.030 9.821 20.621 1.00 0.00 H +ATOM 675 HW2 SOL 224 2.940 8.611 20.551 1.00 0.00 H +ATOM 676 OW SOL 225 14.581 7.350 25.901 1.00 0.00 O +ATOM 677 HW1 SOL 225 14.531 6.700 26.651 1.00 0.00 H +ATOM 678 HW2 SOL 225 15.381 7.940 26.031 1.00 0.00 H +ATOM 679 OW SOL 226 11.111 17.761 20.991 1.00 0.00 O +ATOM 680 HW1 SOL 226 10.511 17.141 21.491 1.00 0.00 H +ATOM 681 HW2 SOL 226 11.421 17.321 20.141 1.00 0.00 H +ATOM 682 OW SOL 227 16.321 13.771 19.431 1.00 0.00 O +ATOM 683 HW1 SOL 227 16.001 14.711 19.331 1.00 0.00 H +ATOM 684 HW2 SOL 227 15.561 13.141 19.311 1.00 0.00 H +ATOM 685 OW SOL 228 4.640 17.431 21.851 1.00 0.00 O +ATOM 686 HW1 SOL 228 4.970 17.821 22.711 1.00 0.00 H +ATOM 687 HW2 SOL 228 5.400 17.361 21.201 1.00 0.00 H +ATOM 688 OW SOL 229 14.001 1.070 22.881 1.00 0.00 O +ATOM 689 HW1 SOL 229 13.761 0.700 21.981 1.00 0.00 H +ATOM 690 HW2 SOL 229 14.991 1.230 22.921 1.00 0.00 H +ATOM 691 OW SOL 230 2.490 17.851 31.031 1.00 0.00 O +ATOM 692 HW1 SOL 230 3.060 17.201 31.531 1.00 0.00 H +ATOM 693 HW2 SOL 230 2.330 17.521 30.101 1.00 0.00 H +ATOM 694 OW SOL 231 9.401 16.981 27.661 1.00 0.00 O +ATOM 695 HW1 SOL 231 10.201 16.411 27.871 1.00 0.00 H +ATOM 696 HW2 SOL 231 8.911 16.581 26.891 1.00 0.00 H +ATOM 697 OW SOL 232 3.820 7.000 23.421 1.00 0.00 O +ATOM 698 HW1 SOL 232 4.270 6.100 23.391 1.00 0.00 H +ATOM 699 HW2 SOL 232 2.880 6.890 23.751 1.00 0.00 H +ATOM 700 OW SOL 233 6.140 1.220 19.791 1.00 0.00 O +ATOM 701 HW1 SOL 233 7.120 1.000 19.861 1.00 0.00 H +ATOM 702 HW2 SOL 233 5.830 1.050 18.861 1.00 0.00 H +ATOM 703 OW SOL 234 8.030 14.021 27.861 1.00 0.00 O +ATOM 704 HW1 SOL 234 8.930 14.161 27.441 1.00 0.00 H +ATOM 705 HW2 SOL 234 7.320 14.041 27.151 1.00 0.00 H +ATOM 706 OW SOL 235 9.220 5.030 27.611 1.00 0.00 O +ATOM 707 HW1 SOL 235 8.970 4.940 26.651 1.00 0.00 H +ATOM 708 HW2 SOL 235 9.700 4.210 27.921 1.00 0.00 H +ATOM 709 OW SOL 236 5.390 0.640 23.741 1.00 0.00 O +ATOM 710 HW1 SOL 236 4.580 0.650 24.321 1.00 0.00 H +ATOM 711 HW2 SOL 236 5.420 1.470 23.191 1.00 0.00 H +ATOM 712 OW SOL 237 14.341 11.881 19.031 1.00 0.00 O +ATOM 713 HW1 SOL 237 14.661 11.121 19.601 1.00 0.00 H +ATOM 714 HW2 SOL 237 13.421 12.151 19.331 1.00 0.00 H +ATOM 715 OW SOL 238 2.970 0.350 20.331 1.00 0.00 O +ATOM 716 HW1 SOL 238 3.460 1.190 20.121 1.00 0.00 H +ATOM 717 HW2 SOL 238 3.590 -0.300 20.781 1.00 0.00 H +ATOM 718 OW SOL 239 9.351 2.360 23.421 1.00 0.00 O +ATOM 719 HW1 SOL 239 8.871 2.770 22.641 1.00 0.00 H +ATOM 720 HW2 SOL 239 10.341 2.340 23.231 1.00 0.00 H +ATOM 721 OW SOL 240 12.271 15.701 26.551 1.00 0.00 O +ATOM 722 HW1 SOL 240 12.481 16.441 25.901 1.00 0.00 H +ATOM 723 HW2 SOL 240 12.951 15.701 27.281 1.00 0.00 H +ATOM 724 OW SOL 241 4.590 11.521 26.031 1.00 0.00 O +ATOM 725 HW1 SOL 241 3.880 11.251 26.681 1.00 0.00 H +ATOM 726 HW2 SOL 241 4.330 11.241 25.101 1.00 0.00 H +ATOM 727 OW SOL 242 12.711 17.971 24.531 1.00 0.00 O +ATOM 728 HW1 SOL 242 13.151 18.611 23.891 1.00 0.00 H +ATOM 729 HW2 SOL 242 12.211 18.491 25.231 1.00 0.00 H +ATOM 730 OW SOL 243 10.321 5.490 18.781 1.00 0.00 O +ATOM 731 HW1 SOL 243 9.911 6.310 18.391 1.00 0.00 H +ATOM 732 HW2 SOL 243 10.961 5.750 19.511 1.00 0.00 H +ATOM 733 OW SOL 244 8.660 4.540 25.041 1.00 0.00 O +ATOM 734 HW1 SOL 244 8.340 5.260 24.421 1.00 0.00 H +ATOM 735 HW2 SOL 244 8.900 3.730 24.511 1.00 0.00 H +ATOM 736 OW SOL 245 10.171 0.390 26.151 1.00 0.00 O +ATOM 737 HW1 SOL 245 9.451 0.440 25.461 1.00 0.00 H +ATOM 738 HW2 SOL 245 9.931 -0.300 26.841 1.00 0.00 H +ATOM 739 OW SOL 246 14.291 11.731 27.291 1.00 0.00 O +ATOM 740 HW1 SOL 246 13.741 10.891 27.221 1.00 0.00 H +ATOM 741 HW2 SOL 246 14.551 12.021 26.371 1.00 0.00 H +ATOM 742 OW SOL 247 14.661 5.900 28.541 1.00 0.00 O +ATOM 743 HW1 SOL 247 14.361 4.950 28.611 1.00 0.00 H +ATOM 744 HW2 SOL 247 15.391 6.060 29.201 1.00 0.00 H +ATOM 745 OW SOL 248 18.571 8.330 22.391 1.00 0.00 O +ATOM 746 HW1 SOL 248 18.991 7.690 23.031 1.00 0.00 H +ATOM 747 HW2 SOL 248 18.191 7.820 21.611 1.00 0.00 H +ATOM 748 OW SOL 249 4.880 13.851 20.361 1.00 0.00 O +ATOM 749 HW1 SOL 249 4.010 13.701 20.831 1.00 0.00 H +ATOM 750 HW2 SOL 249 4.710 14.111 19.411 1.00 0.00 H +ATOM 751 OW SOL 250 16.641 12.801 25.191 1.00 0.00 O +ATOM 752 HW1 SOL 250 17.631 12.881 25.331 1.00 0.00 H +ATOM 753 HW2 SOL 250 16.191 13.641 25.501 1.00 0.00 H +ATOM 754 OW SOL 251 13.901 5.750 19.401 1.00 0.00 O +ATOM 755 HW1 SOL 251 13.361 5.540 20.211 1.00 0.00 H +ATOM 756 HW2 SOL 251 14.811 5.340 19.491 1.00 0.00 H +ATOM 757 OW SOL 252 5.270 2.560 21.901 1.00 0.00 O +ATOM 758 HW1 SOL 252 5.540 1.970 21.151 1.00 0.00 H +ATOM 759 HW2 SOL 252 5.270 3.510 21.591 1.00 0.00 H +ATOM 760 OW SOL 253 11.111 11.951 29.621 1.00 0.00 O +ATOM 761 HW1 SOL 253 10.711 12.391 30.431 1.00 0.00 H +ATOM 762 HW2 SOL 253 10.701 12.321 28.791 1.00 0.00 H +ATOM 763 OW SOL 254 16.381 10.991 29.411 1.00 0.00 O +ATOM 764 HW1 SOL 254 16.431 11.801 30.001 1.00 0.00 H +ATOM 765 HW2 SOL 254 15.521 11.011 28.901 1.00 0.00 H +ATOM 766 OW SOL 255 7.050 10.501 22.301 1.00 0.00 O +ATOM 767 HW1 SOL 255 6.910 10.571 23.291 1.00 0.00 H +ATOM 768 HW2 SOL 255 7.890 9.991 22.121 1.00 0.00 H +ATOM 769 OW SOL 256 4.100 8.130 31.131 1.00 0.00 O +ATOM 770 HW1 SOL 256 4.960 8.250 31.631 1.00 0.00 H +ATOM 771 HW2 SOL 256 3.680 7.260 31.401 1.00 0.00 H +ATOM 772 OW SOL 257 3.670 11.001 23.631 1.00 0.00 O +ATOM 773 HW1 SOL 257 3.600 11.831 23.071 1.00 0.00 H +ATOM 774 HW2 SOL 257 3.710 10.201 23.031 1.00 0.00 H +ATOM 775 OW SOL 258 5.660 5.370 27.271 1.00 0.00 O +ATOM 776 HW1 SOL 258 5.780 6.030 26.531 1.00 0.00 H +ATOM 777 HW2 SOL 258 6.120 5.710 28.101 1.00 0.00 H +ATOM 778 OW SOL 259 12.521 13.481 22.501 1.00 0.00 O +ATOM 779 HW1 SOL 259 13.021 14.251 22.901 1.00 0.00 H +ATOM 780 HW2 SOL 259 11.571 13.501 22.821 1.00 0.00 H +ATOM 781 OW SOL 260 12.721 14.451 30.041 1.00 0.00 O +ATOM 782 HW1 SOL 260 13.191 14.581 30.911 1.00 0.00 H +ATOM 783 HW2 SOL 260 12.061 13.711 30.131 1.00 0.00 H +ATOM 784 OW SOL 261 15.821 6.390 23.341 1.00 0.00 O +ATOM 785 HW1 SOL 261 15.511 7.000 24.071 1.00 0.00 H +ATOM 786 HW2 SOL 261 16.321 6.910 22.651 1.00 0.00 H +ATOM 787 OW SOL 262 5.730 8.700 28.911 1.00 0.00 O +ATOM 788 HW1 SOL 262 6.170 9.590 28.821 1.00 0.00 H +ATOM 789 HW2 SOL 262 5.100 8.700 29.681 1.00 0.00 H +ATOM 790 OW SOL 263 13.601 8.620 29.071 1.00 0.00 O +ATOM 791 HW1 SOL 263 12.851 8.620 28.411 1.00 0.00 H +ATOM 792 HW2 SOL 263 13.971 7.700 29.161 1.00 0.00 H +ATOM 793 OW SOL 264 12.091 5.250 21.371 1.00 0.00 O +ATOM 794 HW1 SOL 264 12.221 4.410 21.911 1.00 0.00 H +ATOM 795 HW2 SOL 264 11.801 5.990 21.971 1.00 0.00 H +ATOM 796 OW SOL 265 7.320 6.340 29.261 1.00 0.00 O +ATOM 797 HW1 SOL 265 7.910 6.080 28.501 1.00 0.00 H +ATOM 798 HW2 SOL 265 7.040 7.300 29.151 1.00 0.00 H +ATOM 799 OW SOL 266 3.070 0.630 24.801 1.00 0.00 O +ATOM 800 HW1 SOL 266 2.960 1.570 25.131 1.00 0.00 H +ATOM 801 HW2 SOL 266 3.020 0.000 25.571 1.00 0.00 H +ATOM 802 OW SOL 267 16.221 3.670 22.361 1.00 0.00 O +ATOM 803 HW1 SOL 267 16.241 2.910 23.001 1.00 0.00 H +ATOM 804 HW2 SOL 267 15.741 4.440 22.761 1.00 0.00 H +ATOM 805 OW SOL 268 10.231 7.660 28.281 1.00 0.00 O +ATOM 806 HW1 SOL 268 10.381 7.870 29.241 1.00 0.00 H +ATOM 807 HW2 SOL 268 9.931 6.710 28.191 1.00 0.00 H +ATOM 808 OW SOL 269 15.401 2.740 19.871 1.00 0.00 O +ATOM 809 HW1 SOL 269 14.791 1.990 20.101 1.00 0.00 H +ATOM 810 HW2 SOL 269 15.621 3.260 20.701 1.00 0.00 H +ATOM 811 OW SOL 270 13.031 8.380 19.041 1.00 0.00 O +ATOM 812 HW1 SOL 270 13.371 7.450 19.191 1.00 0.00 H +ATOM 813 HW2 SOL 270 13.211 8.650 18.091 1.00 0.00 H +ATOM 814 OW SOL 271 10.681 13.331 27.111 1.00 0.00 O +ATOM 815 HW1 SOL 271 10.751 12.491 26.561 1.00 0.00 H +ATOM 816 HW2 SOL 271 11.301 14.021 26.751 1.00 0.00 H +ATOM 817 OW SOL 272 3.190 8.100 28.111 1.00 0.00 O +ATOM 818 HW1 SOL 272 4.120 8.460 28.161 1.00 0.00 H +ATOM 819 HW2 SOL 272 3.130 7.250 28.631 1.00 0.00 H +ATOM 820 OW SOL 273 3.390 5.090 28.681 1.00 0.00 O +ATOM 821 HW1 SOL 273 2.870 4.260 28.511 1.00 0.00 H +ATOM 822 HW2 SOL 273 4.160 5.140 28.041 1.00 0.00 H +ATOM 823 OW SOL 274 0.880 18.011 27.891 1.00 0.00 O +ATOM 824 HW1 SOL 274 0.460 17.151 27.621 1.00 0.00 H +ATOM 825 HW2 SOL 274 1.820 18.041 27.551 1.00 0.00 H +ATOM 826 OW SOL 275 5.040 15.681 27.721 1.00 0.00 O +ATOM 827 HW1 SOL 275 5.700 16.421 27.811 1.00 0.00 H +ATOM 828 HW2 SOL 275 5.480 14.891 27.301 1.00 0.00 H +ATOM 829 OW SOL 276 10.021 7.960 31.001 1.00 0.00 O +ATOM 830 HW1 SOL 276 10.431 7.640 31.861 1.00 0.00 H +ATOM 831 HW2 SOL 276 9.061 7.690 30.971 1.00 0.00 H +ATOM 832 OW SOL 277 0.400 5.440 29.761 1.00 0.00 O +ATOM 833 HW1 SOL 277 1.250 5.110 29.351 1.00 0.00 H +ATOM 834 HW2 SOL 277 0.530 5.590 30.741 1.00 0.00 H +ATOM 835 OW SOL 278 8.150 5.720 21.871 1.00 0.00 O +ATOM 836 HW1 SOL 278 8.220 4.830 21.411 1.00 0.00 H +ATOM 837 HW2 SOL 278 7.210 6.060 21.791 1.00 0.00 H +ATOM 838 OW SOL 279 16.571 6.040 30.681 1.00 0.00 O +ATOM 839 HW1 SOL 279 16.191 5.350 31.301 1.00 0.00 H +ATOM 840 HW2 SOL 279 17.391 5.680 30.241 1.00 0.00 H +ATOM 841 OW SOL 280 6.710 4.640 0.081 1.00 0.00 O +ATOM 842 HW1 SOL 280 6.370 3.750 -0.219 1.00 0.00 H +ATOM 843 HW2 SOL 280 6.970 5.180 -0.719 1.00 0.00 H +ATOM 844 OW SOL 281 4.730 5.000 20.531 1.00 0.00 O +ATOM 845 HW1 SOL 281 5.340 5.800 20.571 1.00 0.00 H +ATOM 846 HW2 SOL 281 3.780 5.310 20.601 1.00 0.00 H +ATOM 847 OW SOL 282 13.021 8.550 21.711 1.00 0.00 O +ATOM 848 HW1 SOL 282 12.161 8.240 22.131 1.00 0.00 H +ATOM 849 HW2 SOL 282 12.981 8.410 20.721 1.00 0.00 H +ATOM 850 OW SOL 283 17.591 17.471 30.161 1.00 0.00 O +ATOM 851 HW1 SOL 283 18.201 17.771 29.431 1.00 0.00 H +ATOM 852 HW2 SOL 283 17.211 16.581 29.941 1.00 0.00 H +ATOM 853 OW SOL 284 0.830 12.581 28.841 1.00 0.00 O +ATOM 854 HW1 SOL 284 0.780 12.571 29.841 1.00 0.00 H +ATOM 855 HW2 SOL 284 0.000 12.171 28.461 1.00 0.00 H +ATOM 856 OW SOL 285 17.261 1.350 23.851 1.00 0.00 O +ATOM 857 HW1 SOL 285 17.991 1.180 23.181 1.00 0.00 H +ATOM 858 HW2 SOL 285 16.951 0.480 24.231 1.00 0.00 H +ATOM 859 OW SOL 286 13.881 15.731 23.391 1.00 0.00 O +ATOM 860 HW1 SOL 286 14.551 15.851 22.651 1.00 0.00 H +ATOM 861 HW2 SOL 286 13.481 16.621 23.621 1.00 0.00 H +ATOM 862 OW SOL 287 12.801 9.270 25.341 1.00 0.00 O +ATOM 863 HW1 SOL 287 13.401 8.460 25.361 1.00 0.00 H +ATOM 864 HW2 SOL 287 13.201 9.960 24.741 1.00 0.00 H +ATOM 865 OW SOL 288 6.720 16.161 20.161 1.00 0.00 O +ATOM 866 HW1 SOL 288 6.810 16.261 19.171 1.00 0.00 H +ATOM 867 HW2 SOL 288 6.320 15.271 20.371 1.00 0.00 H +ATOM 868 OW SOL 289 2.630 3.260 25.821 1.00 0.00 O +ATOM 869 HW1 SOL 289 1.840 3.770 25.481 1.00 0.00 H +ATOM 870 HW2 SOL 289 2.540 3.110 26.801 1.00 0.00 H +ATOM 871 OW SOL 290 11.941 16.121 18.931 1.00 0.00 O +ATOM 872 HW1 SOL 290 12.001 15.191 19.301 1.00 0.00 H +ATOM 873 HW2 SOL 290 11.351 16.121 18.131 1.00 0.00 H +ATOM 874 OW SOL 291 8.220 10.021 1.111 1.00 0.00 O +ATOM 875 HW1 SOL 291 8.620 10.011 0.191 1.00 0.00 H +ATOM 876 HW2 SOL 291 8.320 10.941 1.511 1.00 0.00 H +ATOM 877 OW SOL 292 9.160 9.100 21.531 1.00 0.00 O +ATOM 878 HW1 SOL 292 9.790 9.480 20.851 1.00 0.00 H +ATOM 879 HW2 SOL 292 9.560 8.270 21.921 1.00 0.00 H +ATOM 880 OW SOL 293 15.041 16.071 19.061 1.00 0.00 O +ATOM 881 HW1 SOL 293 14.121 16.441 19.131 1.00 0.00 H +ATOM 882 HW2 SOL 293 15.421 16.271 18.161 1.00 0.00 H +ATOM 883 OW SOL 294 10.391 10.981 25.581 1.00 0.00 O +ATOM 884 HW1 SOL 294 9.691 10.511 26.121 1.00 0.00 H +ATOM 885 HW2 SOL 294 10.981 10.301 25.151 1.00 0.00 H +ATOM 886 OW SOL 295 10.141 2.360 28.331 1.00 0.00 O +ATOM 887 HW1 SOL 295 10.061 2.000 27.401 1.00 0.00 H +ATOM 888 HW2 SOL 295 10.121 1.600 28.981 1.00 0.00 H +ATOM 889 OW SOL 296 5.900 14.871 23.531 1.00 0.00 O +ATOM 890 HW1 SOL 296 6.320 14.291 22.831 1.00 0.00 H +ATOM 891 HW2 SOL 296 5.460 15.661 23.091 1.00 0.00 H +ATOM 892 OW SOL 297 17.091 3.850 1.201 1.00 0.00 O +ATOM 893 HW1 SOL 297 17.821 4.540 1.241 1.00 0.00 H +ATOM 894 HW2 SOL 297 17.371 3.100 0.611 1.00 0.00 H +ATOM 895 OW SOL 298 2.550 13.481 21.521 1.00 0.00 O +ATOM 896 HW1 SOL 298 1.590 13.491 21.251 1.00 0.00 H +ATOM 897 HW2 SOL 298 2.670 14.011 22.361 1.00 0.00 H +ATOM 898 OW SOL 299 0.750 3.450 18.951 1.00 0.00 O +ATOM 899 HW1 SOL 299 -0.170 3.170 18.661 1.00 0.00 H +ATOM 900 HW2 SOL 299 1.060 4.220 18.391 1.00 0.00 H +ATOM 901 OW SOL 300 11.831 13.351 19.811 1.00 0.00 O +ATOM 902 HW1 SOL 300 10.841 13.241 19.831 1.00 0.00 H +ATOM 903 HW2 SOL 300 12.171 13.501 20.741 1.00 0.00 H +ATOM 904 OW SOL 301 14.931 17.671 28.211 1.00 0.00 O +ATOM 905 HW1 SOL 301 15.261 18.311 27.521 1.00 0.00 H +ATOM 906 HW2 SOL 301 15.591 17.611 28.961 1.00 0.00 H +ATOM 907 OW SOL 302 16.741 8.830 31.161 1.00 0.00 O +ATOM 908 HW1 SOL 302 16.471 7.940 30.791 1.00 0.00 H +ATOM 909 HW2 SOL 302 16.751 9.510 30.431 1.00 0.00 H +ATOM 910 OW SOL 303 12.251 3.250 23.111 1.00 0.00 O +ATOM 911 HW1 SOL 303 12.901 2.510 23.001 1.00 0.00 H +ATOM 912 HW2 SOL 303 12.451 3.750 23.951 1.00 0.00 H +ATOM 913 OW SOL 304 5.940 7.450 25.141 1.00 0.00 O +ATOM 914 HW1 SOL 304 6.440 8.300 24.951 1.00 0.00 H +ATOM 915 HW2 SOL 304 5.060 7.470 24.661 1.00 0.00 H +ATOM 916 OW SOL 305 8.590 13.741 18.781 1.00 0.00 O +ATOM 917 HW1 SOL 305 8.130 13.891 19.661 1.00 0.00 H +ATOM 918 HW2 SOL 305 9.030 14.591 18.481 1.00 0.00 H +ATOM 919 OW SOL 306 6.610 17.901 28.151 1.00 0.00 O +ATOM 920 HW1 SOL 306 6.150 18.781 28.021 1.00 0.00 H +ATOM 921 HW2 SOL 306 7.600 18.021 28.081 1.00 0.00 H +ATOM 922 OW SOL 307 8.590 9.561 27.231 1.00 0.00 O +ATOM 923 HW1 SOL 307 9.130 8.871 27.711 1.00 0.00 H +ATOM 924 HW2 SOL 307 8.270 10.251 27.891 1.00 0.00 H +ATOM 925 OW SOL 308 10.831 9.841 19.491 1.00 0.00 O +ATOM 926 HW1 SOL 308 10.601 10.371 18.671 1.00 0.00 H +ATOM 927 HW2 SOL 308 11.641 9.281 19.301 1.00 0.00 H +ATOM 928 OW SOL 309 18.611 15.691 27.131 1.00 0.00 O +ATOM 929 HW1 SOL 309 17.901 15.571 26.431 1.00 0.00 H +ATOM 930 HW2 SOL 309 18.621 14.901 27.731 1.00 0.00 H +ATOM 931 OW SOL 310 0.790 12.401 25.151 1.00 0.00 O +ATOM 932 HW1 SOL 310 0.780 11.931 26.031 1.00 0.00 H +ATOM 933 HW2 SOL 310 1.610 12.121 24.641 1.00 0.00 H +ATOM 934 OW SOL 311 4.280 4.240 23.821 1.00 0.00 O +ATOM 935 HW1 SOL 311 4.580 3.520 23.201 1.00 0.00 H +ATOM 936 HW2 SOL 311 3.890 3.840 24.651 1.00 0.00 H +ATOM 937 OW SOL 312 17.051 14.871 29.661 1.00 0.00 O +ATOM 938 HW1 SOL 312 16.121 14.621 29.391 1.00 0.00 H +ATOM 939 HW2 SOL 312 17.311 14.371 30.481 1.00 0.00 H +ATOM 940 OW SOL 313 8.120 15.861 25.491 1.00 0.00 O +ATOM 941 HW1 SOL 313 8.440 15.961 24.551 1.00 0.00 H +ATOM 942 HW2 SOL 313 7.330 15.241 25.511 1.00 0.00 H +ATOM 943 OW SOL 314 14.241 2.140 29.741 1.00 0.00 O +ATOM 944 HW1 SOL 314 14.761 1.490 30.291 1.00 0.00 H +ATOM 945 HW2 SOL 314 13.751 2.770 30.351 1.00 0.00 H +ATOM 946 OW SOL 315 10.011 0.340 30.161 1.00 0.00 O +ATOM 947 HW1 SOL 315 9.381 -0.380 29.851 1.00 0.00 H +ATOM 948 HW2 SOL 315 10.941 -0.020 30.161 1.00 0.00 H +ATOM 949 OW SOL 316 7.700 13.301 21.631 1.00 0.00 O +ATOM 950 HW1 SOL 316 7.240 12.431 21.801 1.00 0.00 H +ATOM 951 HW2 SOL 316 8.610 13.271 22.041 1.00 0.00 H +ATOM 952 OW SOL 317 13.521 0.520 20.301 1.00 0.00 O +ATOM 953 HW1 SOL 317 13.871 0.110 19.461 1.00 0.00 H +ATOM 954 HW2 SOL 317 12.621 0.140 20.501 1.00 0.00 H +ATOM 955 OW SOL 318 13.001 4.530 25.531 1.00 0.00 O +ATOM 956 HW1 SOL 318 12.411 5.330 25.571 1.00 0.00 H +ATOM 957 HW2 SOL 318 13.151 4.180 26.461 1.00 0.00 H +ATOM 958 OW SOL 319 15.931 2.210 27.441 1.00 0.00 O +ATOM 959 HW1 SOL 319 15.091 2.200 27.981 1.00 0.00 H +ATOM 960 HW2 SOL 319 15.951 3.040 26.881 1.00 0.00 H +ATOM 961 OW SOL 320 0.390 10.771 21.621 1.00 0.00 O +ATOM 962 HW1 SOL 320 1.380 10.661 21.531 1.00 0.00 H +ATOM 963 HW2 SOL 320 -0.010 9.911 21.941 1.00 0.00 H +ATOM 964 OW SOL 321 8.750 16.461 21.991 1.00 0.00 O +ATOM 965 HW1 SOL 321 7.980 16.111 21.451 1.00 0.00 H +ATOM 966 HW2 SOL 321 8.430 17.171 22.611 1.00 0.00 H +ATOM 967 OW SOL 322 17.431 24.801 8.560 1.00 0.00 O +ATOM 968 HW1 SOL 322 17.761 25.741 8.560 1.00 0.00 H +ATOM 969 HW2 SOL 322 17.941 24.261 9.220 1.00 0.00 H +ATOM 970 OW SOL 323 11.351 25.651 7.170 1.00 0.00 O +ATOM 971 HW1 SOL 323 11.921 26.431 6.920 1.00 0.00 H +ATOM 972 HW2 SOL 323 10.751 25.911 7.930 1.00 0.00 H +ATOM 973 OW SOL 324 17.551 24.691 2.310 1.00 0.00 O +ATOM 974 HW1 SOL 324 17.431 24.561 1.320 1.00 0.00 H +ATOM 975 HW2 SOL 324 17.251 23.881 2.800 1.00 0.00 H +ATOM 976 OW SOL 325 7.680 30.061 10.231 1.00 0.00 O +ATOM 977 HW1 SOL 325 6.900 30.231 10.831 1.00 0.00 H +ATOM 978 HW2 SOL 325 8.020 30.931 9.871 1.00 0.00 H +ATOM 979 OW SOL 326 8.500 26.601 18.231 1.00 0.00 O +ATOM 980 HW1 SOL 326 8.460 27.361 18.881 1.00 0.00 H +ATOM 981 HW2 SOL 326 8.720 26.961 17.321 1.00 0.00 H +ATOM 982 OW SOL 327 6.850 28.741 6.650 1.00 0.00 O +ATOM 983 HW1 SOL 327 7.540 28.581 7.350 1.00 0.00 H +ATOM 984 HW2 SOL 327 6.120 29.311 7.030 1.00 0.00 H +ATOM 985 OW SOL 328 4.380 22.541 14.991 1.00 0.00 O +ATOM 986 HW1 SOL 328 5.200 21.981 15.081 1.00 0.00 H +ATOM 987 HW2 SOL 328 3.570 21.961 15.031 1.00 0.00 H +ATOM 988 OW SOL 329 16.031 23.091 7.370 1.00 0.00 O +ATOM 989 HW1 SOL 329 15.291 23.551 6.870 1.00 0.00 H +ATOM 990 HW2 SOL 329 16.541 23.771 7.900 1.00 0.00 H +ATOM 991 OW SOL 330 2.400 29.531 8.860 1.00 0.00 O +ATOM 992 HW1 SOL 330 2.540 28.691 9.380 1.00 0.00 H +ATOM 993 HW2 SOL 330 1.850 30.171 9.410 1.00 0.00 H +ATOM 994 OW SOL 331 6.060 28.261 1.230 1.00 0.00 O +ATOM 995 HW1 SOL 331 6.130 29.101 0.690 1.00 0.00 H +ATOM 996 HW2 SOL 331 6.520 28.391 2.110 1.00 0.00 H +ATOM 997 OW SOL 332 15.941 19.761 14.801 1.00 0.00 O +ATOM 998 HW1 SOL 332 15.761 20.431 14.081 1.00 0.00 H +ATOM 999 HW2 SOL 332 15.911 20.221 15.691 1.00 0.00 H +ATOM 1000 OW SOL 333 1.220 25.051 5.630 1.00 0.00 O +ATOM 1001 HW1 SOL 333 0.770 24.171 5.800 1.00 0.00 H +ATOM 1002 HW2 SOL 333 1.210 25.591 6.470 1.00 0.00 H +ATOM 1003 OW SOL 334 16.891 27.841 6.120 1.00 0.00 O +ATOM 1004 HW1 SOL 334 17.841 27.551 6.200 1.00 0.00 H +ATOM 1005 HW2 SOL 334 16.811 28.491 5.370 1.00 0.00 H +ATOM 1006 OW SOL 335 16.411 29.701 4.320 1.00 0.00 O +ATOM 1007 HW1 SOL 335 17.271 29.721 3.800 1.00 0.00 H +ATOM 1008 HW2 SOL 335 16.551 30.171 5.200 1.00 0.00 H +ATOM 1009 OW SOL 336 1.130 25.991 15.971 1.00 0.00 O +ATOM 1010 HW1 SOL 336 2.010 25.861 16.421 1.00 0.00 H +ATOM 1011 HW2 SOL 336 1.000 26.961 15.751 1.00 0.00 H +ATOM 1012 OW SOL 337 6.130 1.041 7.260 1.00 0.00 O +ATOM 1013 HW1 SOL 337 5.640 0.171 7.350 1.00 0.00 H +ATOM 1014 HW2 SOL 337 5.900 1.471 6.390 1.00 0.00 H +ATOM 1015 OW SOL 338 12.931 30.901 14.231 1.00 0.00 O +ATOM 1016 HW1 SOL 338 13.301 30.171 13.651 1.00 0.00 H +ATOM 1017 HW2 SOL 338 13.451 30.951 15.081 1.00 0.00 H +ATOM 1018 OW SOL 339 8.090 18.661 5.020 1.00 0.00 O +ATOM 1019 HW1 SOL 339 8.490 19.571 4.930 1.00 0.00 H +ATOM 1020 HW2 SOL 339 7.090 18.741 5.080 1.00 0.00 H +ATOM 1021 OW SOL 340 15.251 28.611 1.900 1.00 0.00 O +ATOM 1022 HW1 SOL 340 14.621 27.851 2.030 1.00 0.00 H +ATOM 1023 HW2 SOL 340 15.731 28.791 2.760 1.00 0.00 H +ATOM 1024 OW SOL 341 3.170 21.131 18.011 1.00 0.00 O +ATOM 1025 HW1 SOL 341 3.880 21.841 18.071 1.00 0.00 H +ATOM 1026 HW2 SOL 341 2.290 21.521 18.291 1.00 0.00 H +ATOM 1027 OW SOL 342 5.980 25.911 2.700 1.00 0.00 O +ATOM 1028 HW1 SOL 342 6.220 26.601 2.020 1.00 0.00 H +ATOM 1029 HW2 SOL 342 5.200 26.241 3.240 1.00 0.00 H +ATOM 1030 OW SOL 343 12.811 22.071 9.441 1.00 0.00 O +ATOM 1031 HW1 SOL 343 11.951 21.571 9.311 1.00 0.00 H +ATOM 1032 HW2 SOL 343 13.431 21.531 10.001 1.00 0.00 H +ATOM 1033 OW SOL 344 8.070 24.671 14.651 1.00 0.00 O +ATOM 1034 HW1 SOL 344 7.600 24.641 15.541 1.00 0.00 H +ATOM 1035 HW2 SOL 344 7.560 24.121 13.991 1.00 0.00 H +ATOM 1036 OW SOL 345 13.941 23.311 16.741 1.00 0.00 O +ATOM 1037 HW1 SOL 345 13.741 23.741 17.621 1.00 0.00 H +ATOM 1038 HW2 SOL 345 14.721 22.691 16.831 1.00 0.00 H +ATOM 1039 OW SOL 346 9.731 27.521 15.721 1.00 0.00 O +ATOM 1040 HW1 SOL 346 10.191 26.681 15.431 1.00 0.00 H +ATOM 1041 HW2 SOL 346 9.171 27.861 14.971 1.00 0.00 H +ATOM 1042 OW SOL 347 9.911 22.721 12.421 1.00 0.00 O +ATOM 1043 HW1 SOL 347 9.141 23.061 12.961 1.00 0.00 H +ATOM 1044 HW2 SOL 347 9.571 22.211 11.631 1.00 0.00 H +ATOM 1045 OW SOL 348 10.411 25.631 4.290 1.00 0.00 O +ATOM 1046 HW1 SOL 348 10.671 25.591 5.250 1.00 0.00 H +ATOM 1047 HW2 SOL 348 9.561 25.121 4.150 1.00 0.00 H +ATOM 1048 OW SOL 349 8.650 22.101 1.950 1.00 0.00 O +ATOM 1049 HW1 SOL 349 9.240 22.731 1.460 1.00 0.00 H +ATOM 1050 HW2 SOL 349 8.840 21.161 1.660 1.00 0.00 H +ATOM 1051 OW SOL 350 17.191 24.471 18.311 1.00 0.00 O +ATOM 1052 HW1 SOL 350 16.931 25.361 17.951 1.00 0.00 H +ATOM 1053 HW2 SOL 350 17.171 23.791 17.581 1.00 0.00 H +ATOM 1054 OW SOL 351 13.621 30.061 5.450 1.00 0.00 O +ATOM 1055 HW1 SOL 351 14.451 29.771 4.970 1.00 0.00 H +ATOM 1056 HW2 SOL 351 13.131 30.731 4.890 1.00 0.00 H +ATOM 1057 OW SOL 352 5.500 20.581 8.850 1.00 0.00 O +ATOM 1058 HW1 SOL 352 5.450 20.531 9.850 1.00 0.00 H +ATOM 1059 HW2 SOL 352 5.520 21.541 8.560 1.00 0.00 H +ATOM 1060 OW SOL 353 17.951 29.281 8.730 1.00 0.00 O +ATOM 1061 HW1 SOL 353 17.331 29.131 7.970 1.00 0.00 H +ATOM 1062 HW2 SOL 353 17.431 29.391 9.580 1.00 0.00 H +ATOM 1063 OW SOL 354 3.210 28.051 2.420 1.00 0.00 O +ATOM 1064 HW1 SOL 354 4.030 28.441 2.000 1.00 0.00 H +ATOM 1065 HW2 SOL 354 2.940 27.231 1.930 1.00 0.00 H +ATOM 1066 OW SOL 355 14.581 25.971 7.280 1.00 0.00 O +ATOM 1067 HW1 SOL 355 14.531 25.321 8.030 1.00 0.00 H +ATOM 1068 HW2 SOL 355 15.381 26.561 7.410 1.00 0.00 H +ATOM 1069 OW SOL 356 2.020 21.471 14.981 1.00 0.00 O +ATOM 1070 HW1 SOL 356 1.220 22.071 14.851 1.00 0.00 H +ATOM 1071 HW2 SOL 356 1.920 20.981 15.841 1.00 0.00 H +ATOM 1072 OW SOL 357 14.001 19.691 4.260 1.00 0.00 O +ATOM 1073 HW1 SOL 357 13.761 19.321 3.360 1.00 0.00 H +ATOM 1074 HW2 SOL 357 14.991 19.851 4.300 1.00 0.00 H +ATOM 1075 OW SOL 358 3.820 25.621 4.800 1.00 0.00 O +ATOM 1076 HW1 SOL 358 4.270 24.721 4.770 1.00 0.00 H +ATOM 1077 HW2 SOL 358 2.880 25.511 5.130 1.00 0.00 H +ATOM 1078 OW SOL 359 15.471 20.841 17.291 1.00 0.00 O +ATOM 1079 HW1 SOL 359 15.421 21.211 18.211 1.00 0.00 H +ATOM 1080 HW2 SOL 359 14.751 20.151 17.171 1.00 0.00 H +ATOM 1081 OW SOL 360 6.140 19.841 1.170 1.00 0.00 O +ATOM 1082 HW1 SOL 360 7.120 19.621 1.240 1.00 0.00 H +ATOM 1083 HW2 SOL 360 5.830 19.671 0.240 1.00 0.00 H +ATOM 1084 OW SOL 361 7.810 21.261 17.491 1.00 0.00 O +ATOM 1085 HW1 SOL 361 8.480 20.651 17.921 1.00 0.00 H +ATOM 1086 HW2 SOL 361 7.080 21.451 18.141 1.00 0.00 H +ATOM 1087 OW SOL 362 13.511 24.521 14.331 1.00 0.00 O +ATOM 1088 HW1 SOL 362 13.791 24.091 15.181 1.00 0.00 H +ATOM 1089 HW2 SOL 362 13.761 25.481 14.341 1.00 0.00 H +ATOM 1090 OW SOL 363 9.220 23.651 8.990 1.00 0.00 O +ATOM 1091 HW1 SOL 363 8.970 23.561 8.030 1.00 0.00 H +ATOM 1092 HW2 SOL 363 9.700 22.831 9.300 1.00 0.00 H +ATOM 1093 OW SOL 364 5.390 19.261 5.120 1.00 0.00 O +ATOM 1094 HW1 SOL 364 4.580 19.271 5.700 1.00 0.00 H +ATOM 1095 HW2 SOL 364 5.420 20.091 4.570 1.00 0.00 H +ATOM 1096 OW SOL 365 2.970 18.971 1.710 1.00 0.00 O +ATOM 1097 HW1 SOL 365 3.460 19.811 1.500 1.00 0.00 H +ATOM 1098 HW2 SOL 365 3.590 18.321 2.160 1.00 0.00 H +ATOM 1099 OW SOL 366 9.351 20.981 4.800 1.00 0.00 O +ATOM 1100 HW1 SOL 366 8.871 21.391 4.020 1.00 0.00 H +ATOM 1101 HW2 SOL 366 10.341 20.961 4.610 1.00 0.00 H +ATOM 1102 OW SOL 367 10.761 25.451 14.641 1.00 0.00 O +ATOM 1103 HW1 SOL 367 9.961 24.841 14.671 1.00 0.00 H +ATOM 1104 HW2 SOL 367 11.571 24.921 14.401 1.00 0.00 H +ATOM 1105 OW SOL 368 4.590 30.141 7.410 1.00 0.00 O +ATOM 1106 HW1 SOL 368 3.880 29.871 8.060 1.00 0.00 H +ATOM 1107 HW2 SOL 368 4.330 29.861 6.480 1.00 0.00 H +ATOM 1108 OW SOL 369 10.321 24.111 0.160 1.00 0.00 O +ATOM 1109 HW1 SOL 369 9.911 24.931 -0.230 1.00 0.00 H +ATOM 1110 HW2 SOL 369 10.961 24.371 0.890 1.00 0.00 H +ATOM 1111 OW SOL 370 5.610 20.841 11.471 1.00 0.00 O +ATOM 1112 HW1 SOL 370 5.990 20.001 11.841 1.00 0.00 H +ATOM 1113 HW2 SOL 370 4.730 21.031 11.911 1.00 0.00 H +ATOM 1114 OW SOL 371 8.660 23.161 6.420 1.00 0.00 O +ATOM 1115 HW1 SOL 371 8.340 23.881 5.800 1.00 0.00 H +ATOM 1116 HW2 SOL 371 8.900 22.351 5.890 1.00 0.00 H +ATOM 1117 OW SOL 372 10.171 19.011 7.530 1.00 0.00 O +ATOM 1118 HW1 SOL 372 9.451 19.061 6.840 1.00 0.00 H +ATOM 1119 HW2 SOL 372 9.931 18.321 8.220 1.00 0.00 H +ATOM 1120 OW SOL 373 14.291 30.351 8.670 1.00 0.00 O +ATOM 1121 HW1 SOL 373 13.741 29.511 8.600 1.00 0.00 H +ATOM 1122 HW2 SOL 373 14.551 30.641 7.750 1.00 0.00 H +ATOM 1123 OW SOL 374 14.661 24.521 9.921 1.00 0.00 O +ATOM 1124 HW1 SOL 374 14.361 23.571 9.991 1.00 0.00 H +ATOM 1125 HW2 SOL 374 15.391 24.681 10.581 1.00 0.00 H +ATOM 1126 OW SOL 375 18.571 26.951 3.770 1.00 0.00 O +ATOM 1127 HW1 SOL 375 18.991 26.311 4.410 1.00 0.00 H +ATOM 1128 HW2 SOL 375 18.191 26.441 2.990 1.00 0.00 H +ATOM 1129 OW SOL 376 13.901 24.371 0.780 1.00 0.00 O +ATOM 1130 HW1 SOL 376 13.361 24.161 1.590 1.00 0.00 H +ATOM 1131 HW2 SOL 376 14.811 23.961 0.870 1.00 0.00 H +ATOM 1132 OW SOL 377 5.270 21.181 3.280 1.00 0.00 O +ATOM 1133 HW1 SOL 377 5.540 20.591 2.530 1.00 0.00 H +ATOM 1134 HW2 SOL 377 5.270 22.131 2.970 1.00 0.00 H +ATOM 1135 OW SOL 378 17.541 30.851 15.881 1.00 0.00 O +ATOM 1136 HW1 SOL 378 18.451 30.461 15.751 1.00 0.00 H +ATOM 1137 HW2 SOL 378 17.621 31.811 16.121 1.00 0.00 H +ATOM 1138 OW SOL 379 16.381 29.611 10.791 1.00 0.00 O +ATOM 1139 HW1 SOL 379 16.431 30.421 11.381 1.00 0.00 H +ATOM 1140 HW2 SOL 379 15.521 29.631 10.281 1.00 0.00 H +ATOM 1141 OW SOL 380 9.150 19.511 14.021 1.00 0.00 O +ATOM 1142 HW1 SOL 380 9.400 19.311 13.071 1.00 0.00 H +ATOM 1143 HW2 SOL 380 9.870 20.071 14.441 1.00 0.00 H +ATOM 1144 OW SOL 381 9.801 29.781 17.191 1.00 0.00 O +ATOM 1145 HW1 SOL 381 8.811 29.841 17.291 1.00 0.00 H +ATOM 1146 HW2 SOL 381 10.031 28.981 16.631 1.00 0.00 H +ATOM 1147 OW SOL 382 7.050 29.121 3.680 1.00 0.00 O +ATOM 1148 HW1 SOL 382 6.910 29.191 4.670 1.00 0.00 H +ATOM 1149 HW2 SOL 382 7.890 28.611 3.500 1.00 0.00 H +ATOM 1150 OW SOL 383 4.100 26.751 12.511 1.00 0.00 O +ATOM 1151 HW1 SOL 383 4.960 26.871 13.011 1.00 0.00 H +ATOM 1152 HW2 SOL 383 3.680 25.881 12.781 1.00 0.00 H +ATOM 1153 OW SOL 384 12.741 22.481 12.621 1.00 0.00 O +ATOM 1154 HW1 SOL 384 12.951 23.221 13.261 1.00 0.00 H +ATOM 1155 HW2 SOL 384 11.851 22.651 12.191 1.00 0.00 H +ATOM 1156 OW SOL 385 3.670 29.621 5.010 1.00 0.00 O +ATOM 1157 HW1 SOL 385 3.600 30.451 4.450 1.00 0.00 H +ATOM 1158 HW2 SOL 385 3.710 28.821 4.410 1.00 0.00 H +ATOM 1159 OW SOL 386 5.660 23.991 8.650 1.00 0.00 O +ATOM 1160 HW1 SOL 386 5.780 24.651 7.910 1.00 0.00 H +ATOM 1161 HW2 SOL 386 6.120 24.331 9.480 1.00 0.00 H +ATOM 1162 OW SOL 387 15.821 25.011 4.720 1.00 0.00 O +ATOM 1163 HW1 SOL 387 15.511 25.621 5.450 1.00 0.00 H +ATOM 1164 HW2 SOL 387 16.321 25.531 4.030 1.00 0.00 H +ATOM 1165 OW SOL 388 4.020 26.131 15.981 1.00 0.00 O +ATOM 1166 HW1 SOL 388 4.700 26.681 15.511 1.00 0.00 H +ATOM 1167 HW2 SOL 388 4.420 25.251 16.251 1.00 0.00 H +ATOM 1168 OW SOL 389 15.871 26.411 16.701 1.00 0.00 O +ATOM 1169 HW1 SOL 389 14.951 26.791 16.651 1.00 0.00 H +ATOM 1170 HW2 SOL 389 16.471 26.881 16.051 1.00 0.00 H +ATOM 1171 OW SOL 390 10.131 19.671 17.701 1.00 0.00 O +ATOM 1172 HW1 SOL 390 10.191 20.521 17.181 1.00 0.00 H +ATOM 1173 HW2 SOL 390 10.451 18.911 17.131 1.00 0.00 H +ATOM 1174 OW SOL 391 5.040 19.121 17.401 1.00 0.00 O +ATOM 1175 HW1 SOL 391 4.620 18.551 16.701 1.00 0.00 H +ATOM 1176 HW2 SOL 391 4.380 19.811 17.721 1.00 0.00 H +ATOM 1177 OW SOL 392 5.730 27.321 10.291 1.00 0.00 O +ATOM 1178 HW1 SOL 392 6.170 28.211 10.201 1.00 0.00 H +ATOM 1179 HW2 SOL 392 5.100 27.321 11.061 1.00 0.00 H +ATOM 1180 OW SOL 393 13.601 27.241 10.451 1.00 0.00 O +ATOM 1181 HW1 SOL 393 12.851 27.241 9.791 1.00 0.00 H +ATOM 1182 HW2 SOL 393 13.971 26.321 10.541 1.00 0.00 H +ATOM 1183 OW SOL 394 12.091 23.871 2.750 1.00 0.00 O +ATOM 1184 HW1 SOL 394 12.221 23.031 3.290 1.00 0.00 H +ATOM 1185 HW2 SOL 394 11.801 24.611 3.350 1.00 0.00 H +ATOM 1186 OW SOL 395 0.370 0.491 12.821 1.00 0.00 O +ATOM 1187 HW1 SOL 395 0.900 0.001 13.501 1.00 0.00 H +ATOM 1188 HW2 SOL 395 0.590 1.471 12.871 1.00 0.00 H +ATOM 1189 OW SOL 396 7.320 24.961 10.641 1.00 0.00 O +ATOM 1190 HW1 SOL 396 7.910 24.701 9.881 1.00 0.00 H +ATOM 1191 HW2 SOL 396 7.040 25.921 10.531 1.00 0.00 H +ATOM 1192 OW SOL 397 17.281 27.971 18.541 1.00 0.00 O +ATOM 1193 HW1 SOL 397 16.821 27.901 17.651 1.00 0.00 H +ATOM 1194 HW2 SOL 397 16.661 28.411 19.201 1.00 0.00 H +ATOM 1195 OW SOL 398 3.070 19.251 6.180 1.00 0.00 O +ATOM 1196 HW1 SOL 398 2.960 20.191 6.510 1.00 0.00 H +ATOM 1197 HW2 SOL 398 3.020 18.621 6.950 1.00 0.00 H +ATOM 1198 OW SOL 399 16.221 22.291 3.740 1.00 0.00 O +ATOM 1199 HW1 SOL 399 16.241 21.531 4.380 1.00 0.00 H +ATOM 1200 HW2 SOL 399 15.741 23.061 4.140 1.00 0.00 H +ATOM 1201 OW SOL 400 10.231 26.281 9.661 1.00 0.00 O +ATOM 1202 HW1 SOL 400 10.381 26.491 10.621 1.00 0.00 H +ATOM 1203 HW2 SOL 400 9.931 25.331 9.571 1.00 0.00 H +ATOM 1204 OW SOL 401 3.500 27.601 18.041 1.00 0.00 O +ATOM 1205 HW1 SOL 401 4.260 28.041 18.521 1.00 0.00 H +ATOM 1206 HW2 SOL 401 3.850 27.131 17.221 1.00 0.00 H +ATOM 1207 OW SOL 402 15.401 21.361 1.250 1.00 0.00 O +ATOM 1208 HW1 SOL 402 14.791 20.611 1.480 1.00 0.00 H +ATOM 1209 HW2 SOL 402 15.621 21.881 2.080 1.00 0.00 H +ATOM 1210 OW SOL 403 13.031 27.001 0.420 1.00 0.00 O +ATOM 1211 HW1 SOL 403 13.371 26.071 0.570 1.00 0.00 H +ATOM 1212 HW2 SOL 403 13.211 27.271 -0.530 1.00 0.00 H +ATOM 1213 OW SOL 404 3.190 26.721 9.491 1.00 0.00 O +ATOM 1214 HW1 SOL 404 4.120 27.081 9.541 1.00 0.00 H +ATOM 1215 HW2 SOL 404 3.130 25.871 10.011 1.00 0.00 H +ATOM 1216 OW SOL 405 3.390 23.711 10.061 1.00 0.00 O +ATOM 1217 HW1 SOL 405 2.870 22.881 9.891 1.00 0.00 H +ATOM 1218 HW2 SOL 405 4.160 23.761 9.421 1.00 0.00 H +ATOM 1219 OW SOL 406 11.381 22.421 16.781 1.00 0.00 O +ATOM 1220 HW1 SOL 406 10.931 23.051 17.421 1.00 0.00 H +ATOM 1221 HW2 SOL 406 12.311 22.731 16.611 1.00 0.00 H +ATOM 1222 OW SOL 407 11.601 20.691 14.771 1.00 0.00 O +ATOM 1223 HW1 SOL 407 11.601 21.331 15.541 1.00 0.00 H +ATOM 1224 HW2 SOL 407 11.881 21.171 13.941 1.00 0.00 H +ATOM 1225 OW SOL 408 10.021 26.581 12.381 1.00 0.00 O +ATOM 1226 HW1 SOL 408 10.431 26.261 13.241 1.00 0.00 H +ATOM 1227 HW2 SOL 408 9.061 26.311 12.351 1.00 0.00 H +ATOM 1228 OW SOL 409 0.400 24.061 11.141 1.00 0.00 O +ATOM 1229 HW1 SOL 409 1.250 23.731 10.731 1.00 0.00 H +ATOM 1230 HW2 SOL 409 0.530 24.211 12.121 1.00 0.00 H +ATOM 1231 OW SOL 410 1.890 23.821 17.221 1.00 0.00 O +ATOM 1232 HW1 SOL 410 2.480 23.421 16.521 1.00 0.00 H +ATOM 1233 HW2 SOL 410 1.310 24.531 16.811 1.00 0.00 H +ATOM 1234 OW SOL 411 13.691 28.121 16.601 1.00 0.00 O +ATOM 1235 HW1 SOL 411 14.081 29.011 16.801 1.00 0.00 H +ATOM 1236 HW2 SOL 411 13.791 27.921 15.631 1.00 0.00 H +ATOM 1237 OW SOL 412 8.150 24.341 3.250 1.00 0.00 O +ATOM 1238 HW1 SOL 412 8.220 23.451 2.790 1.00 0.00 H +ATOM 1239 HW2 SOL 412 7.210 24.681 3.170 1.00 0.00 H +ATOM 1240 OW SOL 413 16.571 24.661 12.061 1.00 0.00 O +ATOM 1241 HW1 SOL 413 16.191 23.971 12.681 1.00 0.00 H +ATOM 1242 HW2 SOL 413 17.391 24.301 11.621 1.00 0.00 H +ATOM 1243 OW SOL 414 6.710 23.261 12.691 1.00 0.00 O +ATOM 1244 HW1 SOL 414 6.370 22.371 12.391 1.00 0.00 H +ATOM 1245 HW2 SOL 414 6.970 23.801 11.891 1.00 0.00 H +ATOM 1246 OW SOL 415 4.730 23.621 1.910 1.00 0.00 O +ATOM 1247 HW1 SOL 415 5.340 24.421 1.950 1.00 0.00 H +ATOM 1248 HW2 SOL 415 3.780 23.931 1.980 1.00 0.00 H +ATOM 1249 OW SOL 416 1.590 29.991 14.661 1.00 0.00 O +ATOM 1250 HW1 SOL 416 1.810 29.381 15.421 1.00 0.00 H +ATOM 1251 HW2 SOL 416 1.690 29.501 13.801 1.00 0.00 H +ATOM 1252 OW SOL 417 13.471 29.211 12.341 1.00 0.00 O +ATOM 1253 HW1 SOL 417 13.711 28.581 11.601 1.00 0.00 H +ATOM 1254 HW2 SOL 417 12.571 29.611 12.161 1.00 0.00 H +ATOM 1255 OW SOL 418 13.021 27.171 3.090 1.00 0.00 O +ATOM 1256 HW1 SOL 418 12.161 26.861 3.510 1.00 0.00 H +ATOM 1257 HW2 SOL 418 12.981 27.031 2.100 1.00 0.00 H +ATOM 1258 OW SOL 419 0.830 31.201 10.221 1.00 0.00 O +ATOM 1259 HW1 SOL 419 0.780 31.191 11.221 1.00 0.00 H +ATOM 1260 HW2 SOL 419 0.000 30.791 9.841 1.00 0.00 H +ATOM 1261 OW SOL 420 9.030 19.481 1.330 1.00 0.00 O +ATOM 1262 HW1 SOL 420 9.540 19.491 0.470 1.00 0.00 H +ATOM 1263 HW2 SOL 420 9.590 19.061 2.040 1.00 0.00 H +ATOM 1264 OW SOL 421 17.261 19.971 5.230 1.00 0.00 O +ATOM 1265 HW1 SOL 421 17.991 19.801 4.560 1.00 0.00 H +ATOM 1266 HW2 SOL 421 16.951 19.101 5.610 1.00 0.00 H +ATOM 1267 OW SOL 422 12.801 27.891 6.720 1.00 0.00 O +ATOM 1268 HW1 SOL 422 13.401 27.081 6.740 1.00 0.00 H +ATOM 1269 HW2 SOL 422 13.201 28.581 6.120 1.00 0.00 H +ATOM 1270 OW SOL 423 18.411 20.371 9.631 1.00 0.00 O +ATOM 1271 HW1 SOL 423 18.801 19.521 9.271 1.00 0.00 H +ATOM 1272 HW2 SOL 423 17.431 20.391 9.441 1.00 0.00 H +ATOM 1273 OW SOL 424 2.630 21.881 7.200 1.00 0.00 O +ATOM 1274 HW1 SOL 424 1.840 22.391 6.860 1.00 0.00 H +ATOM 1275 HW2 SOL 424 2.540 21.731 8.180 1.00 0.00 H +ATOM 1276 OW SOL 425 8.220 28.641 13.721 1.00 0.00 O +ATOM 1277 HW1 SOL 425 8.620 28.631 12.801 1.00 0.00 H +ATOM 1278 HW2 SOL 425 8.320 29.561 14.121 1.00 0.00 H +ATOM 1279 OW SOL 426 9.160 27.721 2.910 1.00 0.00 O +ATOM 1280 HW1 SOL 426 9.790 28.101 2.230 1.00 0.00 H +ATOM 1281 HW2 SOL 426 9.560 26.891 3.300 1.00 0.00 H +ATOM 1282 OW SOL 427 3.720 0.271 14.901 1.00 0.00 O +ATOM 1283 HW1 SOL 427 3.590 1.201 14.561 1.00 0.00 H +ATOM 1284 HW2 SOL 427 2.880 -0.249 14.771 1.00 0.00 H +ATOM 1285 OW SOL 428 16.141 0.311 12.891 1.00 0.00 O +ATOM 1286 HW1 SOL 428 16.741 0.341 13.691 1.00 0.00 H +ATOM 1287 HW2 SOL 428 15.391 0.951 13.021 1.00 0.00 H +ATOM 1288 OW SOL 429 10.391 29.601 6.960 1.00 0.00 O +ATOM 1289 HW1 SOL 429 9.691 29.131 7.500 1.00 0.00 H +ATOM 1290 HW2 SOL 429 10.981 28.921 6.530 1.00 0.00 H +ATOM 1291 OW SOL 430 10.141 20.981 9.711 1.00 0.00 O +ATOM 1292 HW1 SOL 430 10.061 20.621 8.781 1.00 0.00 H +ATOM 1293 HW2 SOL 430 10.121 20.221 10.361 1.00 0.00 H +ATOM 1294 OW SOL 431 17.091 22.471 13.811 1.00 0.00 O +ATOM 1295 HW1 SOL 431 17.821 23.161 13.851 1.00 0.00 H +ATOM 1296 HW2 SOL 431 17.371 21.721 13.221 1.00 0.00 H +ATOM 1297 OW SOL 432 6.720 20.651 14.891 1.00 0.00 O +ATOM 1298 HW1 SOL 432 7.620 20.491 14.491 1.00 0.00 H +ATOM 1299 HW2 SOL 432 6.800 20.701 15.881 1.00 0.00 H +ATOM 1300 OW SOL 433 14.401 27.181 13.981 1.00 0.00 O +ATOM 1301 HW1 SOL 433 13.831 27.701 13.351 1.00 0.00 H +ATOM 1302 HW2 SOL 433 15.361 27.301 13.741 1.00 0.00 H +ATOM 1303 OW SOL 434 6.130 27.041 14.311 1.00 0.00 O +ATOM 1304 HW1 SOL 434 6.690 27.851 14.141 1.00 0.00 H +ATOM 1305 HW2 SOL 434 6.720 26.241 14.341 1.00 0.00 H +ATOM 1306 OW SOL 435 7.160 24.271 17.081 1.00 0.00 O +ATOM 1307 HW1 SOL 435 7.350 24.921 17.821 1.00 0.00 H +ATOM 1308 HW2 SOL 435 7.760 23.471 17.171 1.00 0.00 H +ATOM 1309 OW SOL 436 14.501 30.821 16.331 1.00 0.00 O +ATOM 1310 HW1 SOL 436 14.411 30.721 17.321 1.00 0.00 H +ATOM 1311 HW2 SOL 436 15.461 30.751 16.071 1.00 0.00 H +ATOM 1312 OW SOL 437 16.741 27.451 12.541 1.00 0.00 O +ATOM 1313 HW1 SOL 437 16.471 26.561 12.171 1.00 0.00 H +ATOM 1314 HW2 SOL 437 16.751 28.131 11.811 1.00 0.00 H +ATOM 1315 OW SOL 438 12.251 21.871 4.490 1.00 0.00 O +ATOM 1316 HW1 SOL 438 12.901 21.131 4.380 1.00 0.00 H +ATOM 1317 HW2 SOL 438 12.451 22.371 5.330 1.00 0.00 H +ATOM 1318 OW SOL 439 5.940 26.071 6.520 1.00 0.00 O +ATOM 1319 HW1 SOL 439 6.440 26.921 6.330 1.00 0.00 H +ATOM 1320 HW2 SOL 439 5.060 26.091 6.040 1.00 0.00 H +ATOM 1321 OW SOL 440 17.771 22.041 16.421 1.00 0.00 O +ATOM 1322 HW1 SOL 440 17.601 22.351 15.481 1.00 0.00 H +ATOM 1323 HW2 SOL 440 16.931 21.671 16.801 1.00 0.00 H +ATOM 1324 OW SOL 441 17.301 27.961 15.171 1.00 0.00 O +ATOM 1325 HW1 SOL 441 17.681 28.871 15.321 1.00 0.00 H +ATOM 1326 HW2 SOL 441 17.221 27.791 14.181 1.00 0.00 H +ATOM 1327 OW SOL 442 8.590 28.181 8.610 1.00 0.00 O +ATOM 1328 HW1 SOL 442 9.130 27.491 9.090 1.00 0.00 H +ATOM 1329 HW2 SOL 442 8.270 28.871 9.270 1.00 0.00 H +ATOM 1330 OW SOL 443 10.831 28.461 0.870 1.00 0.00 O +ATOM 1331 HW1 SOL 443 10.601 28.991 0.050 1.00 0.00 H +ATOM 1332 HW2 SOL 443 11.641 27.901 0.680 1.00 0.00 H +ATOM 1333 OW SOL 444 0.790 31.021 6.530 1.00 0.00 O +ATOM 1334 HW1 SOL 444 0.780 30.551 7.410 1.00 0.00 H +ATOM 1335 HW2 SOL 444 1.610 30.741 6.020 1.00 0.00 H +ATOM 1336 OW SOL 445 18.241 20.541 12.271 1.00 0.00 O +ATOM 1337 HW1 SOL 445 18.201 19.641 12.711 1.00 0.00 H +ATOM 1338 HW2 SOL 445 18.271 20.431 11.281 1.00 0.00 H +ATOM 1339 OW SOL 446 4.280 22.861 5.200 1.00 0.00 O +ATOM 1340 HW1 SOL 446 4.580 22.141 4.580 1.00 0.00 H +ATOM 1341 HW2 SOL 446 3.890 22.461 6.030 1.00 0.00 H +ATOM 1342 OW SOL 447 3.170 24.091 12.801 1.00 0.00 O +ATOM 1343 HW1 SOL 447 3.550 23.501 13.521 1.00 0.00 H +ATOM 1344 HW2 SOL 447 3.570 23.831 11.921 1.00 0.00 H +ATOM 1345 OW SOL 448 14.241 20.761 11.121 1.00 0.00 O +ATOM 1346 HW1 SOL 448 14.761 20.111 11.671 1.00 0.00 H +ATOM 1347 HW2 SOL 448 13.751 21.391 11.731 1.00 0.00 H +ATOM 1348 OW SOL 449 10.011 18.961 11.541 1.00 0.00 O +ATOM 1349 HW1 SOL 449 9.381 18.241 11.231 1.00 0.00 H +ATOM 1350 HW2 SOL 449 10.941 18.601 11.541 1.00 0.00 H +ATOM 1351 OW SOL 450 7.700 0.691 3.010 1.00 0.00 O +ATOM 1352 HW1 SOL 450 7.240 -0.179 3.180 1.00 0.00 H +ATOM 1353 HW2 SOL 450 8.610 0.661 3.420 1.00 0.00 H +ATOM 1354 OW SOL 451 13.521 19.141 1.680 1.00 0.00 O +ATOM 1355 HW1 SOL 451 13.871 18.731 0.840 1.00 0.00 H +ATOM 1356 HW2 SOL 451 12.621 18.761 1.880 1.00 0.00 H +ATOM 1357 OW SOL 452 13.001 23.151 6.910 1.00 0.00 O +ATOM 1358 HW1 SOL 452 12.411 23.951 6.950 1.00 0.00 H +ATOM 1359 HW2 SOL 452 13.151 22.801 7.840 1.00 0.00 H +ATOM 1360 OW SOL 453 15.931 20.831 8.820 1.00 0.00 O +ATOM 1361 HW1 SOL 453 15.091 20.821 9.360 1.00 0.00 H +ATOM 1362 HW2 SOL 453 15.951 21.661 8.260 1.00 0.00 H +ATOM 1363 OW SOL 454 0.390 29.391 3.000 1.00 0.00 O +ATOM 1364 HW1 SOL 454 1.380 29.281 2.910 1.00 0.00 H +ATOM 1365 HW2 SOL 454 -0.010 28.531 3.320 1.00 0.00 H +ATOM 1366 OW SOL 455 17.431 24.801 27.181 1.00 0.00 O +ATOM 1367 HW1 SOL 455 17.761 25.741 27.181 1.00 0.00 H +ATOM 1368 HW2 SOL 455 17.941 24.261 27.841 1.00 0.00 H +ATOM 1369 OW SOL 456 11.351 25.651 25.791 1.00 0.00 O +ATOM 1370 HW1 SOL 456 11.921 26.431 25.541 1.00 0.00 H +ATOM 1371 HW2 SOL 456 10.751 25.911 26.551 1.00 0.00 H +ATOM 1372 OW SOL 457 17.551 24.691 20.931 1.00 0.00 O +ATOM 1373 HW1 SOL 457 17.431 24.561 19.941 1.00 0.00 H +ATOM 1374 HW2 SOL 457 17.251 23.881 21.421 1.00 0.00 H +ATOM 1375 OW SOL 458 7.680 30.061 28.851 1.00 0.00 O +ATOM 1376 HW1 SOL 458 6.900 30.231 29.451 1.00 0.00 H +ATOM 1377 HW2 SOL 458 8.020 30.931 28.491 1.00 0.00 H +ATOM 1378 OW SOL 459 6.850 28.741 25.271 1.00 0.00 O +ATOM 1379 HW1 SOL 459 7.540 28.581 25.971 1.00 0.00 H +ATOM 1380 HW2 SOL 459 6.120 29.311 25.651 1.00 0.00 H +ATOM 1381 OW SOL 460 2.400 29.531 27.481 1.00 0.00 O +ATOM 1382 HW1 SOL 460 2.540 28.691 28.001 1.00 0.00 H +ATOM 1383 HW2 SOL 460 1.850 30.171 28.031 1.00 0.00 H +ATOM 1384 OW SOL 461 6.060 28.261 19.851 1.00 0.00 O +ATOM 1385 HW1 SOL 461 6.130 29.101 19.311 1.00 0.00 H +ATOM 1386 HW2 SOL 461 6.520 28.391 20.731 1.00 0.00 H +ATOM 1387 OW SOL 462 1.220 25.051 24.251 1.00 0.00 O +ATOM 1388 HW1 SOL 462 0.770 24.171 24.421 1.00 0.00 H +ATOM 1389 HW2 SOL 462 1.210 25.591 25.091 1.00 0.00 H +ATOM 1390 OW SOL 463 16.891 27.841 24.741 1.00 0.00 O +ATOM 1391 HW1 SOL 463 17.841 27.551 24.821 1.00 0.00 H +ATOM 1392 HW2 SOL 463 16.811 28.491 23.991 1.00 0.00 H +ATOM 1393 OW SOL 464 16.411 29.701 22.941 1.00 0.00 O +ATOM 1394 HW1 SOL 464 17.271 29.721 22.421 1.00 0.00 H +ATOM 1395 HW2 SOL 464 16.551 30.171 23.821 1.00 0.00 H +ATOM 1396 OW SOL 465 6.130 1.041 25.881 1.00 0.00 O +ATOM 1397 HW1 SOL 465 5.640 0.171 25.971 1.00 0.00 H +ATOM 1398 HW2 SOL 465 5.900 1.471 25.011 1.00 0.00 H +ATOM 1399 OW SOL 466 8.090 18.661 23.641 1.00 0.00 O +ATOM 1400 HW1 SOL 466 8.490 19.571 23.551 1.00 0.00 H +ATOM 1401 HW2 SOL 466 7.090 18.741 23.701 1.00 0.00 H +ATOM 1402 OW SOL 467 15.251 28.611 20.521 1.00 0.00 O +ATOM 1403 HW1 SOL 467 14.621 27.851 20.651 1.00 0.00 H +ATOM 1404 HW2 SOL 467 15.731 28.791 21.381 1.00 0.00 H +ATOM 1405 OW SOL 468 5.980 25.911 21.321 1.00 0.00 O +ATOM 1406 HW1 SOL 468 6.220 26.601 20.641 1.00 0.00 H +ATOM 1407 HW2 SOL 468 5.200 26.241 21.861 1.00 0.00 H +ATOM 1408 OW SOL 469 12.811 22.071 28.061 1.00 0.00 O +ATOM 1409 HW1 SOL 469 11.951 21.571 27.931 1.00 0.00 H +ATOM 1410 HW2 SOL 469 13.431 21.531 28.621 1.00 0.00 H +ATOM 1411 OW SOL 470 10.411 25.631 22.911 1.00 0.00 O +ATOM 1412 HW1 SOL 470 10.671 25.591 23.871 1.00 0.00 H +ATOM 1413 HW2 SOL 470 9.561 25.121 22.771 1.00 0.00 H +ATOM 1414 OW SOL 471 8.650 22.101 20.571 1.00 0.00 O +ATOM 1415 HW1 SOL 471 9.240 22.731 20.081 1.00 0.00 H +ATOM 1416 HW2 SOL 471 8.840 21.161 20.281 1.00 0.00 H +ATOM 1417 OW SOL 472 13.621 30.061 24.071 1.00 0.00 O +ATOM 1418 HW1 SOL 472 14.451 29.771 23.591 1.00 0.00 H +ATOM 1419 HW2 SOL 472 13.131 30.731 23.511 1.00 0.00 H +ATOM 1420 OW SOL 473 5.500 20.581 27.471 1.00 0.00 O +ATOM 1421 HW1 SOL 473 5.450 20.531 28.471 1.00 0.00 H +ATOM 1422 HW2 SOL 473 5.520 21.541 27.181 1.00 0.00 H +ATOM 1423 OW SOL 474 17.951 29.281 27.351 1.00 0.00 O +ATOM 1424 HW1 SOL 474 17.331 29.131 26.591 1.00 0.00 H +ATOM 1425 HW2 SOL 474 17.431 29.391 28.201 1.00 0.00 H +ATOM 1426 OW SOL 475 3.210 28.051 21.041 1.00 0.00 O +ATOM 1427 HW1 SOL 475 4.030 28.441 20.621 1.00 0.00 H +ATOM 1428 HW2 SOL 475 2.940 27.231 20.551 1.00 0.00 H +ATOM 1429 OW SOL 476 14.581 25.971 25.901 1.00 0.00 O +ATOM 1430 HW1 SOL 476 14.531 25.321 26.651 1.00 0.00 H +ATOM 1431 HW2 SOL 476 15.381 26.561 26.031 1.00 0.00 H +ATOM 1432 OW SOL 477 14.001 19.691 22.881 1.00 0.00 O +ATOM 1433 HW1 SOL 477 13.761 19.321 21.981 1.00 0.00 H +ATOM 1434 HW2 SOL 477 14.991 19.851 22.921 1.00 0.00 H +ATOM 1435 OW SOL 478 3.820 25.621 23.421 1.00 0.00 O +ATOM 1436 HW1 SOL 478 4.270 24.721 23.391 1.00 0.00 H +ATOM 1437 HW2 SOL 478 2.880 25.511 23.751 1.00 0.00 H +ATOM 1438 OW SOL 479 6.140 19.841 19.791 1.00 0.00 O +ATOM 1439 HW1 SOL 479 7.120 19.621 19.861 1.00 0.00 H +ATOM 1440 HW2 SOL 479 5.830 19.671 18.861 1.00 0.00 H +ATOM 1441 OW SOL 480 9.220 23.651 27.611 1.00 0.00 O +ATOM 1442 HW1 SOL 480 8.970 23.561 26.651 1.00 0.00 H +ATOM 1443 HW2 SOL 480 9.700 22.831 27.921 1.00 0.00 H +ATOM 1444 OW SOL 481 5.390 19.261 23.741 1.00 0.00 O +ATOM 1445 HW1 SOL 481 4.580 19.271 24.321 1.00 0.00 H +ATOM 1446 HW2 SOL 481 5.420 20.091 23.191 1.00 0.00 H +ATOM 1447 OW SOL 482 2.970 18.971 20.331 1.00 0.00 O +ATOM 1448 HW1 SOL 482 3.460 19.811 20.121 1.00 0.00 H +ATOM 1449 HW2 SOL 482 3.590 18.321 20.781 1.00 0.00 H +ATOM 1450 OW SOL 483 9.351 20.981 23.421 1.00 0.00 O +ATOM 1451 HW1 SOL 483 8.871 21.391 22.641 1.00 0.00 H +ATOM 1452 HW2 SOL 483 10.341 20.961 23.231 1.00 0.00 H +ATOM 1453 OW SOL 484 4.590 30.141 26.031 1.00 0.00 O +ATOM 1454 HW1 SOL 484 3.880 29.871 26.681 1.00 0.00 H +ATOM 1455 HW2 SOL 484 4.330 29.861 25.101 1.00 0.00 H +ATOM 1456 OW SOL 485 10.321 24.111 18.781 1.00 0.00 O +ATOM 1457 HW1 SOL 485 9.911 24.931 18.391 1.00 0.00 H +ATOM 1458 HW2 SOL 485 10.961 24.371 19.511 1.00 0.00 H +ATOM 1459 OW SOL 486 8.660 23.161 25.041 1.00 0.00 O +ATOM 1460 HW1 SOL 486 8.340 23.881 24.421 1.00 0.00 H +ATOM 1461 HW2 SOL 486 8.900 22.351 24.511 1.00 0.00 H +ATOM 1462 OW SOL 487 10.171 19.011 26.151 1.00 0.00 O +ATOM 1463 HW1 SOL 487 9.451 19.061 25.461 1.00 0.00 H +ATOM 1464 HW2 SOL 487 9.931 18.321 26.841 1.00 0.00 H +ATOM 1465 OW SOL 488 14.291 30.351 27.291 1.00 0.00 O +ATOM 1466 HW1 SOL 488 13.741 29.511 27.221 1.00 0.00 H +ATOM 1467 HW2 SOL 488 14.551 30.641 26.371 1.00 0.00 H +ATOM 1468 OW SOL 489 14.661 24.521 28.541 1.00 0.00 O +ATOM 1469 HW1 SOL 489 14.361 23.571 28.611 1.00 0.00 H +ATOM 1470 HW2 SOL 489 15.391 24.681 29.201 1.00 0.00 H +ATOM 1471 OW SOL 490 18.571 26.951 22.391 1.00 0.00 O +ATOM 1472 HW1 SOL 490 18.991 26.311 23.031 1.00 0.00 H +ATOM 1473 HW2 SOL 490 18.191 26.441 21.611 1.00 0.00 H +ATOM 1474 OW SOL 491 13.901 24.371 19.401 1.00 0.00 O +ATOM 1475 HW1 SOL 491 13.361 24.161 20.211 1.00 0.00 H +ATOM 1476 HW2 SOL 491 14.811 23.961 19.491 1.00 0.00 H +ATOM 1477 OW SOL 492 5.270 21.181 21.901 1.00 0.00 O +ATOM 1478 HW1 SOL 492 5.540 20.591 21.151 1.00 0.00 H +ATOM 1479 HW2 SOL 492 5.270 22.131 21.591 1.00 0.00 H +ATOM 1480 OW SOL 493 16.381 29.611 29.411 1.00 0.00 O +ATOM 1481 HW1 SOL 493 16.431 30.421 30.001 1.00 0.00 H +ATOM 1482 HW2 SOL 493 15.521 29.631 28.901 1.00 0.00 H +ATOM 1483 OW SOL 494 7.050 29.121 22.301 1.00 0.00 O +ATOM 1484 HW1 SOL 494 6.910 29.191 23.291 1.00 0.00 H +ATOM 1485 HW2 SOL 494 7.890 28.611 22.121 1.00 0.00 H +ATOM 1486 OW SOL 495 4.100 26.751 31.131 1.00 0.00 O +ATOM 1487 HW1 SOL 495 4.960 26.871 31.631 1.00 0.00 H +ATOM 1488 HW2 SOL 495 3.680 25.881 31.401 1.00 0.00 H +ATOM 1489 OW SOL 496 3.670 29.621 23.631 1.00 0.00 O +ATOM 1490 HW1 SOL 496 3.600 30.451 23.071 1.00 0.00 H +ATOM 1491 HW2 SOL 496 3.710 28.821 23.031 1.00 0.00 H +ATOM 1492 OW SOL 497 5.660 23.991 27.271 1.00 0.00 O +ATOM 1493 HW1 SOL 497 5.780 24.651 26.531 1.00 0.00 H +ATOM 1494 HW2 SOL 497 6.120 24.331 28.101 1.00 0.00 H +ATOM 1495 OW SOL 498 15.821 25.011 23.341 1.00 0.00 O +ATOM 1496 HW1 SOL 498 15.511 25.621 24.071 1.00 0.00 H +ATOM 1497 HW2 SOL 498 16.321 25.531 22.651 1.00 0.00 H +ATOM 1498 OW SOL 499 5.730 27.321 28.911 1.00 0.00 O +ATOM 1499 HW1 SOL 499 6.170 28.211 28.821 1.00 0.00 H +ATOM 1500 HW2 SOL 499 5.100 27.321 29.681 1.00 0.00 H +ATOM 1501 OW SOL 500 13.601 27.241 29.071 1.00 0.00 O +ATOM 1502 HW1 SOL 500 12.851 27.241 28.411 1.00 0.00 H +ATOM 1503 HW2 SOL 500 13.971 26.321 29.161 1.00 0.00 H +ATOM 1504 OW SOL 501 12.091 23.871 21.371 1.00 0.00 O +ATOM 1505 HW1 SOL 501 12.221 23.031 21.911 1.00 0.00 H +ATOM 1506 HW2 SOL 501 11.801 24.611 21.971 1.00 0.00 H +ATOM 1507 OW SOL 502 0.370 0.491 0.211 1.00 0.00 O +ATOM 1508 HW1 SOL 502 0.900 0.001 0.891 1.00 0.00 H +ATOM 1509 HW2 SOL 502 0.590 1.471 0.261 1.00 0.00 H +ATOM 1510 OW SOL 503 7.320 24.961 29.261 1.00 0.00 O +ATOM 1511 HW1 SOL 503 7.910 24.701 28.501 1.00 0.00 H +ATOM 1512 HW2 SOL 503 7.040 25.921 29.151 1.00 0.00 H +ATOM 1513 OW SOL 504 3.070 19.251 24.801 1.00 0.00 O +ATOM 1514 HW1 SOL 504 2.960 20.191 25.131 1.00 0.00 H +ATOM 1515 HW2 SOL 504 3.020 18.621 25.571 1.00 0.00 H +ATOM 1516 OW SOL 505 16.221 22.291 22.361 1.00 0.00 O +ATOM 1517 HW1 SOL 505 16.241 21.531 23.001 1.00 0.00 H +ATOM 1518 HW2 SOL 505 15.741 23.061 22.761 1.00 0.00 H +ATOM 1519 OW SOL 506 10.231 26.281 28.281 1.00 0.00 O +ATOM 1520 HW1 SOL 506 10.381 26.491 29.241 1.00 0.00 H +ATOM 1521 HW2 SOL 506 9.931 25.331 28.191 1.00 0.00 H +ATOM 1522 OW SOL 507 15.401 21.361 19.871 1.00 0.00 O +ATOM 1523 HW1 SOL 507 14.791 20.611 20.101 1.00 0.00 H +ATOM 1524 HW2 SOL 507 15.621 21.881 20.701 1.00 0.00 H +ATOM 1525 OW SOL 508 13.031 27.001 19.041 1.00 0.00 O +ATOM 1526 HW1 SOL 508 13.371 26.071 19.191 1.00 0.00 H +ATOM 1527 HW2 SOL 508 13.211 27.271 18.091 1.00 0.00 H +ATOM 1528 OW SOL 509 3.190 26.721 28.111 1.00 0.00 O +ATOM 1529 HW1 SOL 509 4.120 27.081 28.161 1.00 0.00 H +ATOM 1530 HW2 SOL 509 3.130 25.871 28.631 1.00 0.00 H +ATOM 1531 OW SOL 510 3.390 23.711 28.681 1.00 0.00 O +ATOM 1532 HW1 SOL 510 2.870 22.881 28.511 1.00 0.00 H +ATOM 1533 HW2 SOL 510 4.160 23.761 28.041 1.00 0.00 H +ATOM 1534 OW SOL 511 10.021 26.581 31.001 1.00 0.00 O +ATOM 1535 HW1 SOL 511 10.431 26.261 31.861 1.00 0.00 H +ATOM 1536 HW2 SOL 511 9.061 26.311 30.971 1.00 0.00 H +ATOM 1537 OW SOL 512 0.400 24.061 29.761 1.00 0.00 O +ATOM 1538 HW1 SOL 512 1.250 23.731 29.351 1.00 0.00 H +ATOM 1539 HW2 SOL 512 0.530 24.211 30.741 1.00 0.00 H +ATOM 1540 OW SOL 513 8.150 24.341 21.871 1.00 0.00 O +ATOM 1541 HW1 SOL 513 8.220 23.451 21.411 1.00 0.00 H +ATOM 1542 HW2 SOL 513 7.210 24.681 21.791 1.00 0.00 H +ATOM 1543 OW SOL 514 16.571 24.661 30.681 1.00 0.00 O +ATOM 1544 HW1 SOL 514 16.191 23.971 31.301 1.00 0.00 H +ATOM 1545 HW2 SOL 514 17.391 24.301 30.241 1.00 0.00 H +ATOM 1546 OW SOL 515 6.710 23.261 0.081 1.00 0.00 O +ATOM 1547 HW1 SOL 515 6.370 22.371 -0.219 1.00 0.00 H +ATOM 1548 HW2 SOL 515 6.970 23.801 -0.719 1.00 0.00 H +ATOM 1549 OW SOL 516 4.730 23.621 20.531 1.00 0.00 O +ATOM 1550 HW1 SOL 516 5.340 24.421 20.571 1.00 0.00 H +ATOM 1551 HW2 SOL 516 3.780 23.931 20.601 1.00 0.00 H +ATOM 1552 OW SOL 517 13.471 29.211 30.961 1.00 0.00 O +ATOM 1553 HW1 SOL 517 13.711 28.581 30.221 1.00 0.00 H +ATOM 1554 HW2 SOL 517 12.571 29.611 30.781 1.00 0.00 H +ATOM 1555 OW SOL 518 13.021 27.171 21.711 1.00 0.00 O +ATOM 1556 HW1 SOL 518 12.161 26.861 22.131 1.00 0.00 H +ATOM 1557 HW2 SOL 518 12.981 27.031 20.721 1.00 0.00 H +ATOM 1558 OW SOL 519 0.830 31.201 28.841 1.00 0.00 O +ATOM 1559 HW1 SOL 519 0.780 31.191 29.841 1.00 0.00 H +ATOM 1560 HW2 SOL 519 0.000 30.791 28.461 1.00 0.00 H +ATOM 1561 OW SOL 520 9.030 19.481 19.951 1.00 0.00 O +ATOM 1562 HW1 SOL 520 9.540 19.491 19.091 1.00 0.00 H +ATOM 1563 HW2 SOL 520 9.590 19.061 20.661 1.00 0.00 H +ATOM 1564 OW SOL 521 17.261 19.971 23.851 1.00 0.00 O +ATOM 1565 HW1 SOL 521 17.991 19.801 23.181 1.00 0.00 H +ATOM 1566 HW2 SOL 521 16.951 19.101 24.231 1.00 0.00 H +ATOM 1567 OW SOL 522 12.801 27.891 25.341 1.00 0.00 O +ATOM 1568 HW1 SOL 522 13.401 27.081 25.361 1.00 0.00 H +ATOM 1569 HW2 SOL 522 13.201 28.581 24.741 1.00 0.00 H +ATOM 1570 OW SOL 523 18.411 20.371 28.251 1.00 0.00 O +ATOM 1571 HW1 SOL 523 18.801 19.521 27.891 1.00 0.00 H +ATOM 1572 HW2 SOL 523 17.431 20.391 28.061 1.00 0.00 H +ATOM 1573 OW SOL 524 2.630 21.881 25.821 1.00 0.00 O +ATOM 1574 HW1 SOL 524 1.840 22.391 25.481 1.00 0.00 H +ATOM 1575 HW2 SOL 524 2.540 21.731 26.801 1.00 0.00 H +ATOM 1576 OW SOL 525 8.220 28.641 1.111 1.00 0.00 O +ATOM 1577 HW1 SOL 525 8.620 28.631 0.191 1.00 0.00 H +ATOM 1578 HW2 SOL 525 8.320 29.561 1.511 1.00 0.00 H +ATOM 1579 OW SOL 526 9.160 27.721 21.531 1.00 0.00 O +ATOM 1580 HW1 SOL 526 9.790 28.101 20.851 1.00 0.00 H +ATOM 1581 HW2 SOL 526 9.560 26.891 21.921 1.00 0.00 H +ATOM 1582 OW SOL 527 16.141 0.311 0.281 1.00 0.00 O +ATOM 1583 HW1 SOL 527 16.741 0.341 1.081 1.00 0.00 H +ATOM 1584 HW2 SOL 527 15.391 0.951 0.411 1.00 0.00 H +ATOM 1585 OW SOL 528 10.391 29.601 25.581 1.00 0.00 O +ATOM 1586 HW1 SOL 528 9.691 29.131 26.121 1.00 0.00 H +ATOM 1587 HW2 SOL 528 10.981 28.921 25.151 1.00 0.00 H +ATOM 1588 OW SOL 529 10.141 20.981 28.331 1.00 0.00 O +ATOM 1589 HW1 SOL 529 10.061 20.621 27.401 1.00 0.00 H +ATOM 1590 HW2 SOL 529 10.121 20.221 28.981 1.00 0.00 H +ATOM 1591 OW SOL 530 17.091 22.471 1.201 1.00 0.00 O +ATOM 1592 HW1 SOL 530 17.821 23.161 1.241 1.00 0.00 H +ATOM 1593 HW2 SOL 530 17.371 21.721 0.611 1.00 0.00 H +ATOM 1594 OW SOL 531 0.750 22.071 18.951 1.00 0.00 O +ATOM 1595 HW1 SOL 531 -0.170 21.791 18.661 1.00 0.00 H +ATOM 1596 HW2 SOL 531 1.060 22.841 18.391 1.00 0.00 H +ATOM 1597 OW SOL 532 16.741 27.451 31.161 1.00 0.00 O +ATOM 1598 HW1 SOL 532 16.471 26.561 30.791 1.00 0.00 H +ATOM 1599 HW2 SOL 532 16.751 28.131 30.431 1.00 0.00 H +ATOM 1600 OW SOL 533 12.251 21.871 23.111 1.00 0.00 O +ATOM 1601 HW1 SOL 533 12.901 21.131 23.001 1.00 0.00 H +ATOM 1602 HW2 SOL 533 12.451 22.371 23.951 1.00 0.00 H +ATOM 1603 OW SOL 534 5.940 26.071 25.141 1.00 0.00 O +ATOM 1604 HW1 SOL 534 6.440 26.921 24.951 1.00 0.00 H +ATOM 1605 HW2 SOL 534 5.060 26.091 24.661 1.00 0.00 H +ATOM 1606 OW SOL 535 8.590 28.181 27.231 1.00 0.00 O +ATOM 1607 HW1 SOL 535 9.130 27.491 27.711 1.00 0.00 H +ATOM 1608 HW2 SOL 535 8.270 28.871 27.891 1.00 0.00 H +ATOM 1609 OW SOL 536 10.831 28.461 19.491 1.00 0.00 O +ATOM 1610 HW1 SOL 536 10.601 28.991 18.671 1.00 0.00 H +ATOM 1611 HW2 SOL 536 11.641 27.901 19.301 1.00 0.00 H +ATOM 1612 OW SOL 537 0.790 31.021 25.151 1.00 0.00 O +ATOM 1613 HW1 SOL 537 0.780 30.551 26.031 1.00 0.00 H +ATOM 1614 HW2 SOL 537 1.610 30.741 24.641 1.00 0.00 H +ATOM 1615 OW SOL 538 18.241 20.541 30.891 1.00 0.00 O +ATOM 1616 HW1 SOL 538 18.201 19.641 31.331 1.00 0.00 H +ATOM 1617 HW2 SOL 538 18.271 20.431 29.901 1.00 0.00 H +ATOM 1618 OW SOL 539 4.280 22.861 23.821 1.00 0.00 O +ATOM 1619 HW1 SOL 539 4.580 22.141 23.201 1.00 0.00 H +ATOM 1620 HW2 SOL 539 3.890 22.461 24.651 1.00 0.00 H +ATOM 1621 OW SOL 540 14.241 20.761 29.741 1.00 0.00 O +ATOM 1622 HW1 SOL 540 14.761 20.111 30.291 1.00 0.00 H +ATOM 1623 HW2 SOL 540 13.751 21.391 30.351 1.00 0.00 H +ATOM 1624 OW SOL 541 10.011 18.961 30.161 1.00 0.00 O +ATOM 1625 HW1 SOL 541 9.381 18.241 29.851 1.00 0.00 H +ATOM 1626 HW2 SOL 541 10.941 18.601 30.161 1.00 0.00 H +ATOM 1627 OW SOL 542 7.700 0.691 21.631 1.00 0.00 O +ATOM 1628 HW1 SOL 542 7.240 -0.179 21.801 1.00 0.00 H +ATOM 1629 HW2 SOL 542 8.610 0.661 22.041 1.00 0.00 H +ATOM 1630 OW SOL 543 13.521 19.141 20.301 1.00 0.00 O +ATOM 1631 HW1 SOL 543 13.871 18.731 19.461 1.00 0.00 H +ATOM 1632 HW2 SOL 543 12.621 18.761 20.501 1.00 0.00 H +ATOM 1633 OW SOL 544 13.001 23.151 25.531 1.00 0.00 O +ATOM 1634 HW1 SOL 544 12.411 23.951 25.571 1.00 0.00 H +ATOM 1635 HW2 SOL 544 13.151 22.801 26.461 1.00 0.00 H +ATOM 1636 OW SOL 545 15.931 20.831 27.441 1.00 0.00 O +ATOM 1637 HW1 SOL 545 15.091 20.821 27.981 1.00 0.00 H +ATOM 1638 HW2 SOL 545 15.951 21.661 26.881 1.00 0.00 H +ATOM 1639 OW SOL 546 0.390 29.391 21.621 1.00 0.00 O +ATOM 1640 HW1 SOL 546 1.380 29.281 21.531 1.00 0.00 H +ATOM 1641 HW2 SOL 546 -0.010 28.531 21.941 1.00 0.00 H +ATOM 1642 OW SOL 547 20.921 6.280 1.130 1.00 0.00 O +ATOM 1643 HW1 SOL 547 19.991 6.260 1.500 1.00 0.00 H +ATOM 1644 HW2 SOL 547 20.931 5.890 0.210 1.00 0.00 H +ATOM 1645 OW SOL 548 20.871 2.750 9.961 1.00 0.00 O +ATOM 1646 HW1 SOL 548 21.221 2.580 10.881 1.00 0.00 H +ATOM 1647 HW2 SOL 548 19.991 2.300 9.841 1.00 0.00 H +ATOM 1648 OW SOL 549 18.811 3.680 6.470 1.00 0.00 O +ATOM 1649 HW1 SOL 549 17.991 4.110 6.860 1.00 0.00 H +ATOM 1650 HW2 SOL 549 18.531 2.950 5.840 1.00 0.00 H +ATOM 1651 OW SOL 550 24.311 12.751 11.651 1.00 0.00 O +ATOM 1652 HW1 SOL 550 23.381 12.681 11.281 1.00 0.00 H +ATOM 1653 HW2 SOL 550 24.421 13.641 12.091 1.00 0.00 H +ATOM 1654 OW SOL 551 29.971 7.030 7.170 1.00 0.00 O +ATOM 1655 HW1 SOL 551 30.541 7.810 6.920 1.00 0.00 H +ATOM 1656 HW2 SOL 551 29.371 7.290 7.930 1.00 0.00 H +ATOM 1657 OW SOL 552 26.301 11.441 10.231 1.00 0.00 O +ATOM 1658 HW1 SOL 552 25.521 11.611 10.831 1.00 0.00 H +ATOM 1659 HW2 SOL 552 26.641 12.311 9.871 1.00 0.00 H +ATOM 1660 OW SOL 553 27.121 7.980 18.231 1.00 0.00 O +ATOM 1661 HW1 SOL 553 27.081 8.740 18.881 1.00 0.00 H +ATOM 1662 HW2 SOL 553 27.341 8.340 17.321 1.00 0.00 H +ATOM 1663 OW SOL 554 25.471 10.121 6.650 1.00 0.00 O +ATOM 1664 HW1 SOL 554 26.161 9.961 7.350 1.00 0.00 H +ATOM 1665 HW2 SOL 554 24.741 10.691 7.030 1.00 0.00 H +ATOM 1666 OW SOL 555 25.481 11.611 18.031 1.00 0.00 O +ATOM 1667 HW1 SOL 555 26.081 12.401 18.171 1.00 0.00 H +ATOM 1668 HW2 SOL 555 24.621 11.921 17.621 1.00 0.00 H +ATOM 1669 OW SOL 556 21.971 14.351 10.611 1.00 0.00 O +ATOM 1670 HW1 SOL 556 21.191 14.041 10.081 1.00 0.00 H +ATOM 1671 HW2 SOL 556 22.551 14.931 10.041 1.00 0.00 H +ATOM 1672 OW SOL 557 23.001 3.920 14.991 1.00 0.00 O +ATOM 1673 HW1 SOL 557 23.821 3.360 15.081 1.00 0.00 H +ATOM 1674 HW2 SOL 557 22.191 3.340 15.031 1.00 0.00 H +ATOM 1675 OW SOL 558 20.931 17.131 4.830 1.00 0.00 O +ATOM 1676 HW1 SOL 558 21.271 17.901 5.370 1.00 0.00 H +ATOM 1677 HW2 SOL 558 21.371 17.131 3.930 1.00 0.00 H +ATOM 1678 OW SOL 559 29.891 13.411 16.901 1.00 0.00 O +ATOM 1679 HW1 SOL 559 30.361 13.411 17.781 1.00 0.00 H +ATOM 1680 HW2 SOL 559 29.411 12.541 16.791 1.00 0.00 H +ATOM 1681 OW SOL 560 20.921 14.341 5.380 1.00 0.00 O +ATOM 1682 HW1 SOL 560 20.661 15.301 5.380 1.00 0.00 H +ATOM 1683 HW2 SOL 560 20.211 13.801 5.830 1.00 0.00 H +ATOM 1684 OW SOL 561 21.021 10.911 8.860 1.00 0.00 O +ATOM 1685 HW1 SOL 561 21.161 10.071 9.380 1.00 0.00 H +ATOM 1686 HW2 SOL 561 20.471 11.551 9.410 1.00 0.00 H +ATOM 1687 OW SOL 562 24.821 17.861 14.391 1.00 0.00 O +ATOM 1688 HW1 SOL 562 23.901 17.691 14.741 1.00 0.00 H +ATOM 1689 HW2 SOL 562 25.101 18.781 14.651 1.00 0.00 H +ATOM 1690 OW SOL 563 24.681 9.641 1.230 1.00 0.00 O +ATOM 1691 HW1 SOL 563 24.751 10.481 0.690 1.00 0.00 H +ATOM 1692 HW2 SOL 563 25.141 9.771 2.110 1.00 0.00 H +ATOM 1693 OW SOL 564 19.841 6.430 5.630 1.00 0.00 O +ATOM 1694 HW1 SOL 564 19.391 5.550 5.800 1.00 0.00 H +ATOM 1695 HW2 SOL 564 19.831 6.970 6.470 1.00 0.00 H +ATOM 1696 OW SOL 565 18.891 15.961 1.170 1.00 0.00 O +ATOM 1697 HW1 SOL 565 18.701 15.001 1.380 1.00 0.00 H +ATOM 1698 HW2 SOL 565 18.561 16.541 1.920 1.00 0.00 H +ATOM 1699 OW SOL 566 19.751 7.370 15.971 1.00 0.00 O +ATOM 1700 HW1 SOL 566 20.631 7.240 16.421 1.00 0.00 H +ATOM 1701 HW2 SOL 566 19.621 8.340 15.751 1.00 0.00 H +ATOM 1702 OW SOL 567 24.751 13.651 7.260 1.00 0.00 O +ATOM 1703 HW1 SOL 567 24.261 12.781 7.350 1.00 0.00 H +ATOM 1704 HW2 SOL 567 24.521 14.081 6.390 1.00 0.00 H +ATOM 1705 OW SOL 568 26.711 0.040 5.020 1.00 0.00 O +ATOM 1706 HW1 SOL 568 27.111 0.950 4.930 1.00 0.00 H +ATOM 1707 HW2 SOL 568 25.711 0.120 5.080 1.00 0.00 H +ATOM 1708 OW SOL 569 20.591 9.761 12.641 1.00 0.00 O +ATOM 1709 HW1 SOL 569 21.481 9.311 12.501 1.00 0.00 H +ATOM 1710 HW2 SOL 569 19.861 9.111 12.451 1.00 0.00 H +ATOM 1711 OW SOL 570 21.791 2.510 18.011 1.00 0.00 O +ATOM 1712 HW1 SOL 570 22.501 3.220 18.071 1.00 0.00 H +ATOM 1713 HW2 SOL 570 20.911 2.900 18.291 1.00 0.00 H +ATOM 1714 OW SOL 571 2.051 14.171 9.531 1.00 0.00 O +ATOM 1715 HW1 SOL 571 1.461 14.231 10.331 1.00 0.00 H +ATOM 1716 HW2 SOL 571 1.901 13.291 9.071 1.00 0.00 H +ATOM 1717 OW SOL 572 24.601 7.290 2.700 1.00 0.00 O +ATOM 1718 HW1 SOL 572 24.841 7.980 2.020 1.00 0.00 H +ATOM 1719 HW2 SOL 572 23.821 7.620 3.240 1.00 0.00 H +ATOM 1720 OW SOL 573 0.201 3.450 9.441 1.00 0.00 O +ATOM 1721 HW1 SOL 573 -0.659 2.950 9.311 1.00 0.00 H +ATOM 1722 HW2 SOL 573 0.821 2.910 10.001 1.00 0.00 H +ATOM 1723 OW SOL 574 26.691 6.050 14.651 1.00 0.00 O +ATOM 1724 HW1 SOL 574 26.221 6.020 15.541 1.00 0.00 H +ATOM 1725 HW2 SOL 574 26.181 5.500 13.991 1.00 0.00 H +ATOM 1726 OW SOL 575 28.351 8.900 15.721 1.00 0.00 O +ATOM 1727 HW1 SOL 575 28.811 8.060 15.431 1.00 0.00 H +ATOM 1728 HW2 SOL 575 27.791 9.240 14.971 1.00 0.00 H +ATOM 1729 OW SOL 576 28.531 4.100 12.421 1.00 0.00 O +ATOM 1730 HW1 SOL 576 27.761 4.440 12.961 1.00 0.00 H +ATOM 1731 HW2 SOL 576 28.191 3.590 11.631 1.00 0.00 H +ATOM 1732 OW SOL 577 29.031 7.010 4.290 1.00 0.00 O +ATOM 1733 HW1 SOL 577 29.291 6.970 5.250 1.00 0.00 H +ATOM 1734 HW2 SOL 577 28.181 6.500 4.150 1.00 0.00 H +ATOM 1735 OW SOL 578 19.381 8.110 7.890 1.00 0.00 O +ATOM 1736 HW1 SOL 578 20.371 7.990 7.980 1.00 0.00 H +ATOM 1737 HW2 SOL 578 19.141 9.060 8.100 1.00 0.00 H +ATOM 1738 OW SOL 579 19.921 18.211 15.711 1.00 0.00 O +ATOM 1739 HW1 SOL 579 19.821 18.061 16.701 1.00 0.00 H +ATOM 1740 HW2 SOL 579 19.061 18.571 15.351 1.00 0.00 H +ATOM 1741 OW SOL 580 27.271 3.480 1.950 1.00 0.00 O +ATOM 1742 HW1 SOL 580 27.861 4.110 1.460 1.00 0.00 H +ATOM 1743 HW2 SOL 580 27.461 2.540 1.660 1.00 0.00 H +ATOM 1744 OW SOL 581 24.121 1.960 8.850 1.00 0.00 O +ATOM 1745 HW1 SOL 581 24.071 1.910 9.850 1.00 0.00 H +ATOM 1746 HW2 SOL 581 24.141 2.920 8.560 1.00 0.00 H +ATOM 1747 OW SOL 582 28.701 14.561 4.770 1.00 0.00 O +ATOM 1748 HW1 SOL 582 28.241 15.281 4.250 1.00 0.00 H +ATOM 1749 HW2 SOL 582 28.661 14.761 5.750 1.00 0.00 H +ATOM 1750 OW SOL 583 22.131 18.011 8.530 1.00 0.00 O +ATOM 1751 HW1 SOL 583 22.631 17.151 8.590 1.00 0.00 H +ATOM 1752 HW2 SOL 583 22.781 18.781 8.500 1.00 0.00 H +ATOM 1753 OW SOL 584 30.891 15.501 15.061 1.00 0.00 O +ATOM 1754 HW1 SOL 584 30.951 14.731 15.701 1.00 0.00 H +ATOM 1755 HW2 SOL 584 30.371 15.241 14.261 1.00 0.00 H +ATOM 1756 OW SOL 585 21.831 9.431 2.420 1.00 0.00 O +ATOM 1757 HW1 SOL 585 22.651 9.821 2.000 1.00 0.00 H +ATOM 1758 HW2 SOL 585 21.561 8.611 1.930 1.00 0.00 H +ATOM 1759 OW SOL 586 23.231 12.661 17.271 1.00 0.00 O +ATOM 1760 HW1 SOL 586 22.731 12.671 16.411 1.00 0.00 H +ATOM 1761 HW2 SOL 586 22.601 12.481 18.031 1.00 0.00 H +ATOM 1762 OW SOL 587 29.731 17.761 2.370 1.00 0.00 O +ATOM 1763 HW1 SOL 587 29.131 17.141 2.870 1.00 0.00 H +ATOM 1764 HW2 SOL 587 30.041 17.321 1.520 1.00 0.00 H +ATOM 1765 OW SOL 588 20.641 2.850 14.981 1.00 0.00 O +ATOM 1766 HW1 SOL 588 19.841 3.450 14.851 1.00 0.00 H +ATOM 1767 HW2 SOL 588 20.541 2.360 15.841 1.00 0.00 H +ATOM 1768 OW SOL 589 23.261 17.431 3.230 1.00 0.00 O +ATOM 1769 HW1 SOL 589 23.591 17.821 4.090 1.00 0.00 H +ATOM 1770 HW2 SOL 589 24.021 17.361 2.580 1.00 0.00 H +ATOM 1771 OW SOL 590 21.111 17.851 12.411 1.00 0.00 O +ATOM 1772 HW1 SOL 590 21.681 17.201 12.911 1.00 0.00 H +ATOM 1773 HW2 SOL 590 20.951 17.521 11.481 1.00 0.00 H +ATOM 1774 OW SOL 591 28.021 16.981 9.040 1.00 0.00 O +ATOM 1775 HW1 SOL 591 28.821 16.411 9.250 1.00 0.00 H +ATOM 1776 HW2 SOL 591 27.531 16.581 8.270 1.00 0.00 H +ATOM 1777 OW SOL 592 22.441 7.000 4.800 1.00 0.00 O +ATOM 1778 HW1 SOL 592 22.891 6.100 4.770 1.00 0.00 H +ATOM 1779 HW2 SOL 592 21.501 6.890 5.130 1.00 0.00 H +ATOM 1780 OW SOL 593 24.761 1.220 1.170 1.00 0.00 O +ATOM 1781 HW1 SOL 593 25.741 1.000 1.240 1.00 0.00 H +ATOM 1782 HW2 SOL 593 24.451 1.050 0.240 1.00 0.00 H +ATOM 1783 OW SOL 594 26.431 2.640 17.491 1.00 0.00 O +ATOM 1784 HW1 SOL 594 27.101 2.030 17.921 1.00 0.00 H +ATOM 1785 HW2 SOL 594 25.701 2.830 18.141 1.00 0.00 H +ATOM 1786 OW SOL 595 27.501 15.141 11.951 1.00 0.00 O +ATOM 1787 HW1 SOL 595 27.271 14.891 11.011 1.00 0.00 H +ATOM 1788 HW2 SOL 595 28.111 14.451 12.341 1.00 0.00 H +ATOM 1789 OW SOL 596 26.651 14.021 9.240 1.00 0.00 O +ATOM 1790 HW1 SOL 596 27.551 14.161 8.820 1.00 0.00 H +ATOM 1791 HW2 SOL 596 25.941 14.041 8.530 1.00 0.00 H +ATOM 1792 OW SOL 597 27.841 5.030 8.990 1.00 0.00 O +ATOM 1793 HW1 SOL 597 27.591 4.940 8.030 1.00 0.00 H +ATOM 1794 HW2 SOL 597 28.321 4.210 9.300 1.00 0.00 H +ATOM 1795 OW SOL 598 24.011 0.640 5.120 1.00 0.00 O +ATOM 1796 HW1 SOL 598 23.201 0.650 5.700 1.00 0.00 H +ATOM 1797 HW2 SOL 598 24.041 1.470 4.570 1.00 0.00 H +ATOM 1798 OW SOL 599 1.731 11.881 0.410 1.00 0.00 O +ATOM 1799 HW1 SOL 599 2.051 11.121 0.980 1.00 0.00 H +ATOM 1800 HW2 SOL 599 0.811 12.151 0.710 1.00 0.00 H +ATOM 1801 OW SOL 600 21.591 0.350 1.710 1.00 0.00 O +ATOM 1802 HW1 SOL 600 22.081 1.190 1.500 1.00 0.00 H +ATOM 1803 HW2 SOL 600 22.211 -0.300 2.160 1.00 0.00 H +ATOM 1804 OW SOL 601 27.971 2.360 4.800 1.00 0.00 O +ATOM 1805 HW1 SOL 601 27.491 2.770 4.020 1.00 0.00 H +ATOM 1806 HW2 SOL 601 28.961 2.340 4.610 1.00 0.00 H +ATOM 1807 OW SOL 602 29.381 6.830 14.641 1.00 0.00 O +ATOM 1808 HW1 SOL 602 28.581 6.220 14.671 1.00 0.00 H +ATOM 1809 HW2 SOL 602 30.191 6.300 14.401 1.00 0.00 H +ATOM 1810 OW SOL 603 30.891 15.701 7.930 1.00 0.00 O +ATOM 1811 HW1 SOL 603 31.101 16.441 7.280 1.00 0.00 H +ATOM 1812 HW2 SOL 603 31.571 15.701 8.660 1.00 0.00 H +ATOM 1813 OW SOL 604 23.211 11.521 7.410 1.00 0.00 O +ATOM 1814 HW1 SOL 604 22.501 11.251 8.060 1.00 0.00 H +ATOM 1815 HW2 SOL 604 22.951 11.241 6.480 1.00 0.00 H +ATOM 1816 OW SOL 605 0.101 17.971 5.910 1.00 0.00 O +ATOM 1817 HW1 SOL 605 0.541 18.611 5.270 1.00 0.00 H +ATOM 1818 HW2 SOL 605 -0.399 18.491 6.610 1.00 0.00 H +ATOM 1819 OW SOL 606 28.941 5.490 0.160 1.00 0.00 O +ATOM 1820 HW1 SOL 606 28.531 6.310 -0.230 1.00 0.00 H +ATOM 1821 HW2 SOL 606 29.581 5.750 0.890 1.00 0.00 H +ATOM 1822 OW SOL 607 19.401 5.560 13.861 1.00 0.00 O +ATOM 1823 HW1 SOL 607 20.321 5.550 13.451 1.00 0.00 H +ATOM 1824 HW2 SOL 607 19.341 6.300 14.531 1.00 0.00 H +ATOM 1825 OW SOL 608 24.231 2.220 11.471 1.00 0.00 O +ATOM 1826 HW1 SOL 608 24.611 1.380 11.841 1.00 0.00 H +ATOM 1827 HW2 SOL 608 23.351 2.410 11.911 1.00 0.00 H +ATOM 1828 OW SOL 609 27.281 4.540 6.420 1.00 0.00 O +ATOM 1829 HW1 SOL 609 26.961 5.260 5.800 1.00 0.00 H +ATOM 1830 HW2 SOL 609 27.521 3.730 5.890 1.00 0.00 H +ATOM 1831 OW SOL 610 28.791 0.390 7.530 1.00 0.00 O +ATOM 1832 HW1 SOL 610 28.071 0.440 6.840 1.00 0.00 H +ATOM 1833 HW2 SOL 610 28.551 -0.300 8.220 1.00 0.00 H +ATOM 1834 OW SOL 611 23.501 13.851 1.740 1.00 0.00 O +ATOM 1835 HW1 SOL 611 22.631 13.701 2.210 1.00 0.00 H +ATOM 1836 HW2 SOL 611 23.331 14.111 0.790 1.00 0.00 H +ATOM 1837 OW SOL 612 23.891 2.560 3.280 1.00 0.00 O +ATOM 1838 HW1 SOL 612 24.161 1.970 2.530 1.00 0.00 H +ATOM 1839 HW2 SOL 612 23.891 3.510 2.970 1.00 0.00 H +ATOM 1840 OW SOL 613 29.261 13.471 13.401 1.00 0.00 O +ATOM 1841 HW1 SOL 613 28.461 13.241 13.951 1.00 0.00 H +ATOM 1842 HW2 SOL 613 30.091 13.211 13.891 1.00 0.00 H +ATOM 1843 OW SOL 614 29.731 11.951 11.001 1.00 0.00 O +ATOM 1844 HW1 SOL 614 29.331 12.391 11.811 1.00 0.00 H +ATOM 1845 HW2 SOL 614 29.321 12.321 10.171 1.00 0.00 H +ATOM 1846 OW SOL 615 27.771 0.890 14.021 1.00 0.00 O +ATOM 1847 HW1 SOL 615 28.021 0.690 13.071 1.00 0.00 H +ATOM 1848 HW2 SOL 615 28.491 1.450 14.441 1.00 0.00 H +ATOM 1849 OW SOL 616 28.421 11.161 17.191 1.00 0.00 O +ATOM 1850 HW1 SOL 616 27.431 11.221 17.291 1.00 0.00 H +ATOM 1851 HW2 SOL 616 28.651 10.361 16.631 1.00 0.00 H +ATOM 1852 OW SOL 617 25.671 10.501 3.680 1.00 0.00 O +ATOM 1853 HW1 SOL 617 25.531 10.571 4.670 1.00 0.00 H +ATOM 1854 HW2 SOL 617 26.511 9.991 3.500 1.00 0.00 H +ATOM 1855 OW SOL 618 22.721 8.130 12.511 1.00 0.00 O +ATOM 1856 HW1 SOL 618 23.581 8.250 13.011 1.00 0.00 H +ATOM 1857 HW2 SOL 618 22.301 7.260 12.781 1.00 0.00 H +ATOM 1858 OW SOL 619 0.131 3.860 12.621 1.00 0.00 O +ATOM 1859 HW1 SOL 619 0.341 4.600 13.261 1.00 0.00 H +ATOM 1860 HW2 SOL 619 -0.759 4.030 12.191 1.00 0.00 H +ATOM 1861 OW SOL 620 19.261 15.641 13.311 1.00 0.00 O +ATOM 1862 HW1 SOL 620 18.801 16.461 12.971 1.00 0.00 H +ATOM 1863 HW2 SOL 620 20.241 15.831 13.401 1.00 0.00 H +ATOM 1864 OW SOL 621 22.291 11.001 5.010 1.00 0.00 O +ATOM 1865 HW1 SOL 621 22.221 11.831 4.450 1.00 0.00 H +ATOM 1866 HW2 SOL 621 22.331 10.201 4.410 1.00 0.00 H +ATOM 1867 OW SOL 622 24.281 5.370 8.650 1.00 0.00 O +ATOM 1868 HW1 SOL 622 24.401 6.030 7.910 1.00 0.00 H +ATOM 1869 HW2 SOL 622 24.741 5.710 9.480 1.00 0.00 H +ATOM 1870 OW SOL 623 31.141 13.481 3.880 1.00 0.00 O +ATOM 1871 HW1 SOL 623 31.641 14.251 4.280 1.00 0.00 H +ATOM 1872 HW2 SOL 623 30.191 13.501 4.200 1.00 0.00 H +ATOM 1873 OW SOL 624 22.161 15.101 13.291 1.00 0.00 O +ATOM 1874 HW1 SOL 624 21.951 14.661 12.421 1.00 0.00 H +ATOM 1875 HW2 SOL 624 23.131 15.361 13.321 1.00 0.00 H +ATOM 1876 OW SOL 625 22.641 7.510 15.981 1.00 0.00 O +ATOM 1877 HW1 SOL 625 23.321 8.060 15.511 1.00 0.00 H +ATOM 1878 HW2 SOL 625 23.041 6.630 16.251 1.00 0.00 H +ATOM 1879 OW SOL 626 28.751 1.050 17.701 1.00 0.00 O +ATOM 1880 HW1 SOL 626 28.811 1.900 17.181 1.00 0.00 H +ATOM 1881 HW2 SOL 626 29.071 0.290 17.131 1.00 0.00 H +ATOM 1882 OW SOL 627 23.661 0.500 17.401 1.00 0.00 O +ATOM 1883 HW1 SOL 627 23.241 -0.070 16.701 1.00 0.00 H +ATOM 1884 HW2 SOL 627 23.001 1.190 17.721 1.00 0.00 H +ATOM 1885 OW SOL 628 24.351 8.700 10.291 1.00 0.00 O +ATOM 1886 HW1 SOL 628 24.791 9.590 10.201 1.00 0.00 H +ATOM 1887 HW2 SOL 628 23.721 8.700 11.061 1.00 0.00 H +ATOM 1888 OW SOL 629 0.991 8.620 10.451 1.00 0.00 O +ATOM 1889 HW1 SOL 629 0.241 8.620 9.791 1.00 0.00 H +ATOM 1890 HW2 SOL 629 1.361 7.700 10.541 1.00 0.00 H +ATOM 1891 OW SOL 630 30.711 5.250 2.750 1.00 0.00 O +ATOM 1892 HW1 SOL 630 30.841 4.410 3.290 1.00 0.00 H +ATOM 1893 HW2 SOL 630 30.421 5.990 3.350 1.00 0.00 H +ATOM 1894 OW SOL 631 21.691 2.130 12.311 1.00 0.00 O +ATOM 1895 HW1 SOL 631 21.461 2.500 13.211 1.00 0.00 H +ATOM 1896 HW2 SOL 631 21.391 1.180 12.251 1.00 0.00 H +ATOM 1897 OW SOL 632 18.991 13.101 12.821 1.00 0.00 O +ATOM 1898 HW1 SOL 632 19.521 12.611 13.501 1.00 0.00 H +ATOM 1899 HW2 SOL 632 19.211 14.081 12.871 1.00 0.00 H +ATOM 1900 OW SOL 633 25.941 6.340 10.641 1.00 0.00 O +ATOM 1901 HW1 SOL 633 26.531 6.080 9.881 1.00 0.00 H +ATOM 1902 HW2 SOL 633 25.661 7.300 10.531 1.00 0.00 H +ATOM 1903 OW SOL 634 21.691 0.630 6.180 1.00 0.00 O +ATOM 1904 HW1 SOL 634 21.581 1.570 6.510 1.00 0.00 H +ATOM 1905 HW2 SOL 634 21.641 0.000 6.950 1.00 0.00 H +ATOM 1906 OW SOL 635 28.851 7.660 9.661 1.00 0.00 O +ATOM 1907 HW1 SOL 635 29.001 7.870 10.621 1.00 0.00 H +ATOM 1908 HW2 SOL 635 28.551 6.710 9.571 1.00 0.00 H +ATOM 1909 OW SOL 636 28.421 15.731 17.001 1.00 0.00 O +ATOM 1910 HW1 SOL 636 28.221 16.171 16.121 1.00 0.00 H +ATOM 1911 HW2 SOL 636 28.811 14.821 16.841 1.00 0.00 H +ATOM 1912 OW SOL 637 22.121 8.980 18.041 1.00 0.00 O +ATOM 1913 HW1 SOL 637 22.881 9.420 18.521 1.00 0.00 H +ATOM 1914 HW2 SOL 637 22.471 8.510 17.221 1.00 0.00 H +ATOM 1915 OW SOL 638 29.301 13.331 8.490 1.00 0.00 O +ATOM 1916 HW1 SOL 638 29.371 12.491 7.940 1.00 0.00 H +ATOM 1917 HW2 SOL 638 29.921 14.021 8.130 1.00 0.00 H +ATOM 1918 OW SOL 639 21.811 8.100 9.491 1.00 0.00 O +ATOM 1919 HW1 SOL 639 22.741 8.460 9.541 1.00 0.00 H +ATOM 1920 HW2 SOL 639 21.751 7.250 10.011 1.00 0.00 H +ATOM 1921 OW SOL 640 22.011 5.090 10.061 1.00 0.00 O +ATOM 1922 HW1 SOL 640 21.491 4.260 9.891 1.00 0.00 H +ATOM 1923 HW2 SOL 640 22.781 5.140 9.421 1.00 0.00 H +ATOM 1924 OW SOL 641 30.001 3.800 16.781 1.00 0.00 O +ATOM 1925 HW1 SOL 641 29.551 4.430 17.421 1.00 0.00 H +ATOM 1926 HW2 SOL 641 30.931 4.110 16.611 1.00 0.00 H +ATOM 1927 OW SOL 642 30.221 2.070 14.771 1.00 0.00 O +ATOM 1928 HW1 SOL 642 30.221 2.710 15.541 1.00 0.00 H +ATOM 1929 HW2 SOL 642 30.501 2.550 13.941 1.00 0.00 H +ATOM 1930 OW SOL 643 18.701 13.261 2.000 1.00 0.00 O +ATOM 1931 HW1 SOL 643 17.771 13.471 1.690 1.00 0.00 H +ATOM 1932 HW2 SOL 643 18.801 12.271 2.130 1.00 0.00 H +ATOM 1933 OW SOL 644 19.501 18.011 9.270 1.00 0.00 O +ATOM 1934 HW1 SOL 644 19.081 17.151 9.000 1.00 0.00 H +ATOM 1935 HW2 SOL 644 20.441 18.041 8.930 1.00 0.00 H +ATOM 1936 OW SOL 645 23.661 15.681 9.100 1.00 0.00 O +ATOM 1937 HW1 SOL 645 24.321 16.421 9.190 1.00 0.00 H +ATOM 1938 HW2 SOL 645 24.101 14.891 8.680 1.00 0.00 H +ATOM 1939 OW SOL 646 28.641 7.960 12.381 1.00 0.00 O +ATOM 1940 HW1 SOL 646 29.051 7.640 13.241 1.00 0.00 H +ATOM 1941 HW2 SOL 646 27.681 7.690 12.351 1.00 0.00 H +ATOM 1942 OW SOL 647 19.021 5.440 11.141 1.00 0.00 O +ATOM 1943 HW1 SOL 647 19.871 5.110 10.731 1.00 0.00 H +ATOM 1944 HW2 SOL 647 19.151 5.590 12.121 1.00 0.00 H +ATOM 1945 OW SOL 648 20.511 5.200 17.221 1.00 0.00 O +ATOM 1946 HW1 SOL 648 21.101 4.800 16.521 1.00 0.00 H +ATOM 1947 HW2 SOL 648 19.931 5.910 16.811 1.00 0.00 H +ATOM 1948 OW SOL 649 26.771 5.720 3.250 1.00 0.00 O +ATOM 1949 HW1 SOL 649 26.841 4.830 2.790 1.00 0.00 H +ATOM 1950 HW2 SOL 649 25.831 6.060 3.170 1.00 0.00 H +ATOM 1951 OW SOL 650 21.141 15.641 17.441 1.00 0.00 O +ATOM 1952 HW1 SOL 650 20.841 16.211 18.201 1.00 0.00 H +ATOM 1953 HW2 SOL 650 21.071 14.671 17.701 1.00 0.00 H +ATOM 1954 OW SOL 651 25.331 4.640 12.691 1.00 0.00 O +ATOM 1955 HW1 SOL 651 24.991 3.750 12.391 1.00 0.00 H +ATOM 1956 HW2 SOL 651 25.591 5.180 11.891 1.00 0.00 H +ATOM 1957 OW SOL 652 27.921 16.781 14.651 1.00 0.00 O +ATOM 1958 HW1 SOL 652 27.681 16.601 13.701 1.00 0.00 H +ATOM 1959 HW2 SOL 652 28.221 17.721 14.751 1.00 0.00 H +ATOM 1960 OW SOL 653 23.351 5.000 1.910 1.00 0.00 O +ATOM 1961 HW1 SOL 653 23.961 5.800 1.950 1.00 0.00 H +ATOM 1962 HW2 SOL 653 22.401 5.310 1.980 1.00 0.00 H +ATOM 1963 OW SOL 654 20.211 11.371 14.661 1.00 0.00 O +ATOM 1964 HW1 SOL 654 20.431 10.761 15.421 1.00 0.00 H +ATOM 1965 HW2 SOL 654 20.311 10.881 13.801 1.00 0.00 H +ATOM 1966 OW SOL 655 0.861 10.591 12.341 1.00 0.00 O +ATOM 1967 HW1 SOL 655 1.101 9.961 11.601 1.00 0.00 H +ATOM 1968 HW2 SOL 655 -0.039 10.991 12.161 1.00 0.00 H +ATOM 1969 OW SOL 656 31.141 17.311 11.281 1.00 0.00 O +ATOM 1970 HW1 SOL 656 31.981 17.361 10.741 1.00 0.00 H +ATOM 1971 HW2 SOL 656 30.911 16.351 11.461 1.00 0.00 H +ATOM 1972 OW SOL 657 19.451 12.581 10.221 1.00 0.00 O +ATOM 1973 HW1 SOL 657 19.401 12.571 11.221 1.00 0.00 H +ATOM 1974 HW2 SOL 657 18.621 12.171 9.841 1.00 0.00 H +ATOM 1975 OW SOL 658 25.501 16.621 17.161 1.00 0.00 O +ATOM 1976 HW1 SOL 658 24.941 17.431 17.251 1.00 0.00 H +ATOM 1977 HW2 SOL 658 26.021 16.661 16.301 1.00 0.00 H +ATOM 1978 OW SOL 659 27.651 0.860 1.330 1.00 0.00 O +ATOM 1979 HW1 SOL 659 28.161 0.870 0.470 1.00 0.00 H +ATOM 1980 HW2 SOL 659 28.211 0.440 2.040 1.00 0.00 H +ATOM 1981 OW SOL 660 1.271 15.731 4.770 1.00 0.00 O +ATOM 1982 HW1 SOL 660 1.941 15.851 4.030 1.00 0.00 H +ATOM 1983 HW2 SOL 660 0.871 16.621 5.000 1.00 0.00 H +ATOM 1984 OW SOL 661 19.921 17.941 18.511 1.00 0.00 O +ATOM 1985 HW1 SOL 661 19.511 17.201 19.041 1.00 0.00 H +ATOM 1986 HW2 SOL 661 20.561 18.451 19.091 1.00 0.00 H +ATOM 1987 OW SOL 662 0.191 9.270 6.720 1.00 0.00 O +ATOM 1988 HW1 SOL 662 0.791 8.460 6.740 1.00 0.00 H +ATOM 1989 HW2 SOL 662 0.591 9.960 6.120 1.00 0.00 H +ATOM 1990 OW SOL 663 26.921 12.731 14.221 1.00 0.00 O +ATOM 1991 HW1 SOL 663 26.871 13.061 15.171 1.00 0.00 H +ATOM 1992 HW2 SOL 663 26.061 12.921 13.761 1.00 0.00 H +ATOM 1993 OW SOL 664 25.341 16.161 1.540 1.00 0.00 O +ATOM 1994 HW1 SOL 664 25.431 16.261 0.550 1.00 0.00 H +ATOM 1995 HW2 SOL 664 24.941 15.271 1.750 1.00 0.00 H +ATOM 1996 OW SOL 665 21.251 3.260 7.200 1.00 0.00 O +ATOM 1997 HW1 SOL 665 20.461 3.770 6.860 1.00 0.00 H +ATOM 1998 HW2 SOL 665 21.161 3.110 8.180 1.00 0.00 H +ATOM 1999 OW SOL 666 30.561 16.121 0.310 1.00 0.00 O +ATOM 2000 HW1 SOL 666 30.621 15.191 0.680 1.00 0.00 H +ATOM 2001 HW2 SOL 666 29.971 16.121 -0.490 1.00 0.00 H +ATOM 2002 OW SOL 667 26.841 10.021 13.721 1.00 0.00 O +ATOM 2003 HW1 SOL 667 27.241 10.011 12.801 1.00 0.00 H +ATOM 2004 HW2 SOL 667 26.941 10.941 14.121 1.00 0.00 H +ATOM 2005 OW SOL 668 27.781 9.100 2.910 1.00 0.00 O +ATOM 2006 HW1 SOL 668 28.411 9.480 2.230 1.00 0.00 H +ATOM 2007 HW2 SOL 668 28.181 8.270 3.300 1.00 0.00 H +ATOM 2008 OW SOL 669 22.341 12.881 14.901 1.00 0.00 O +ATOM 2009 HW1 SOL 669 22.211 13.811 14.561 1.00 0.00 H +ATOM 2010 HW2 SOL 669 21.501 12.361 14.771 1.00 0.00 H +ATOM 2011 OW SOL 670 29.011 10.981 6.960 1.00 0.00 O +ATOM 2012 HW1 SOL 670 28.311 10.511 7.500 1.00 0.00 H +ATOM 2013 HW2 SOL 670 29.601 10.301 6.530 1.00 0.00 H +ATOM 2014 OW SOL 671 28.761 2.360 9.711 1.00 0.00 O +ATOM 2015 HW1 SOL 671 28.681 2.000 8.781 1.00 0.00 H +ATOM 2016 HW2 SOL 671 28.741 1.600 10.361 1.00 0.00 H +ATOM 2017 OW SOL 672 24.521 14.871 4.910 1.00 0.00 O +ATOM 2018 HW1 SOL 672 24.941 14.291 4.210 1.00 0.00 H +ATOM 2019 HW2 SOL 672 24.081 15.661 4.470 1.00 0.00 H +ATOM 2020 OW SOL 673 21.171 13.481 2.900 1.00 0.00 O +ATOM 2021 HW1 SOL 673 20.211 13.491 2.630 1.00 0.00 H +ATOM 2022 HW2 SOL 673 21.291 14.011 3.740 1.00 0.00 H +ATOM 2023 OW SOL 674 19.671 10.131 17.261 1.00 0.00 O +ATOM 2024 HW1 SOL 674 18.901 9.801 17.801 1.00 0.00 H +ATOM 2025 HW2 SOL 674 20.521 9.831 17.681 1.00 0.00 H +ATOM 2026 OW SOL 675 25.341 2.030 14.891 1.00 0.00 O +ATOM 2027 HW1 SOL 675 26.241 1.870 14.491 1.00 0.00 H +ATOM 2028 HW2 SOL 675 25.421 2.080 15.881 1.00 0.00 H +ATOM 2029 OW SOL 676 19.341 1.660 3.180 1.00 0.00 O +ATOM 2030 HW1 SOL 676 19.171 2.490 2.640 1.00 0.00 H +ATOM 2031 HW2 SOL 676 20.241 1.290 2.960 1.00 0.00 H +ATOM 2032 OW SOL 677 30.451 13.351 1.190 1.00 0.00 O +ATOM 2033 HW1 SOL 677 29.461 13.241 1.210 1.00 0.00 H +ATOM 2034 HW2 SOL 677 30.791 13.501 2.120 1.00 0.00 H +ATOM 2035 OW SOL 678 24.751 8.420 14.311 1.00 0.00 O +ATOM 2036 HW1 SOL 678 25.311 9.230 14.141 1.00 0.00 H +ATOM 2037 HW2 SOL 678 25.341 7.620 14.341 1.00 0.00 H +ATOM 2038 OW SOL 679 25.781 5.650 17.081 1.00 0.00 O +ATOM 2039 HW1 SOL 679 25.971 6.300 17.821 1.00 0.00 H +ATOM 2040 HW2 SOL 679 26.381 4.850 17.171 1.00 0.00 H +ATOM 2041 OW SOL 680 22.521 17.411 15.601 1.00 0.00 O +ATOM 2042 HW1 SOL 680 21.611 17.821 15.581 1.00 0.00 H +ATOM 2043 HW2 SOL 680 22.451 16.471 15.921 1.00 0.00 H +ATOM 2044 OW SOL 681 30.871 3.250 4.490 1.00 0.00 O +ATOM 2045 HW1 SOL 681 31.521 2.510 4.380 1.00 0.00 H +ATOM 2046 HW2 SOL 681 31.071 3.750 5.330 1.00 0.00 H +ATOM 2047 OW SOL 682 24.561 7.450 6.520 1.00 0.00 O +ATOM 2048 HW1 SOL 682 25.061 8.300 6.330 1.00 0.00 H +ATOM 2049 HW2 SOL 682 23.681 7.470 6.040 1.00 0.00 H +ATOM 2050 OW SOL 683 27.211 13.741 0.160 1.00 0.00 O +ATOM 2051 HW1 SOL 683 26.751 13.891 1.040 1.00 0.00 H +ATOM 2052 HW2 SOL 683 27.651 14.591 -0.140 1.00 0.00 H +ATOM 2053 OW SOL 684 25.231 17.901 9.531 1.00 0.00 O +ATOM 2054 HW1 SOL 684 24.771 18.781 9.401 1.00 0.00 H +ATOM 2055 HW2 SOL 684 26.221 18.021 9.461 1.00 0.00 H +ATOM 2056 OW SOL 685 1.471 18.511 17.201 1.00 0.00 O +ATOM 2057 HW1 SOL 685 0.511 18.401 16.931 1.00 0.00 H +ATOM 2058 HW2 SOL 685 2.031 17.841 16.721 1.00 0.00 H +ATOM 2059 OW SOL 686 27.211 9.561 8.610 1.00 0.00 O +ATOM 2060 HW1 SOL 686 27.751 8.871 9.090 1.00 0.00 H +ATOM 2061 HW2 SOL 686 26.891 10.251 9.270 1.00 0.00 H +ATOM 2062 OW SOL 687 29.451 9.841 0.870 1.00 0.00 O +ATOM 2063 HW1 SOL 687 29.221 10.371 0.050 1.00 0.00 H +ATOM 2064 HW2 SOL 687 30.261 9.281 0.680 1.00 0.00 H +ATOM 2065 OW SOL 688 20.831 13.141 18.441 1.00 0.00 O +ATOM 2066 HW1 SOL 688 20.181 12.411 18.231 1.00 0.00 H +ATOM 2067 HW2 SOL 688 20.871 13.281 19.421 1.00 0.00 H +ATOM 2068 OW SOL 689 19.411 12.401 6.530 1.00 0.00 O +ATOM 2069 HW1 SOL 689 19.401 11.931 7.410 1.00 0.00 H +ATOM 2070 HW2 SOL 689 20.231 12.121 6.020 1.00 0.00 H +ATOM 2071 OW SOL 690 25.341 13.911 16.241 1.00 0.00 O +ATOM 2072 HW1 SOL 690 24.561 13.411 16.621 1.00 0.00 H +ATOM 2073 HW2 SOL 690 25.311 14.861 16.551 1.00 0.00 H +ATOM 2074 OW SOL 691 22.901 4.240 5.200 1.00 0.00 O +ATOM 2075 HW1 SOL 691 23.201 3.520 4.580 1.00 0.00 H +ATOM 2076 HW2 SOL 691 22.511 3.840 6.030 1.00 0.00 H +ATOM 2077 OW SOL 692 21.791 5.470 12.801 1.00 0.00 O +ATOM 2078 HW1 SOL 692 22.171 4.880 13.521 1.00 0.00 H +ATOM 2079 HW2 SOL 692 22.191 5.210 11.921 1.00 0.00 H +ATOM 2080 OW SOL 693 26.741 15.861 6.870 1.00 0.00 O +ATOM 2081 HW1 SOL 693 27.061 15.961 5.930 1.00 0.00 H +ATOM 2082 HW2 SOL 693 25.951 15.241 6.890 1.00 0.00 H +ATOM 2083 OW SOL 694 1.631 2.140 11.121 1.00 0.00 O +ATOM 2084 HW1 SOL 694 2.151 1.490 11.671 1.00 0.00 H +ATOM 2085 HW2 SOL 694 1.141 2.770 11.731 1.00 0.00 H +ATOM 2086 OW SOL 695 28.631 0.340 11.541 1.00 0.00 O +ATOM 2087 HW1 SOL 695 28.001 -0.380 11.231 1.00 0.00 H +ATOM 2088 HW2 SOL 695 29.561 -0.020 11.541 1.00 0.00 H +ATOM 2089 OW SOL 696 26.321 13.301 3.010 1.00 0.00 O +ATOM 2090 HW1 SOL 696 25.861 12.431 3.180 1.00 0.00 H +ATOM 2091 HW2 SOL 696 27.231 13.271 3.420 1.00 0.00 H +ATOM 2092 OW SOL 697 24.801 15.671 12.841 1.00 0.00 O +ATOM 2093 HW1 SOL 697 24.751 16.491 13.411 1.00 0.00 H +ATOM 2094 HW2 SOL 697 25.691 15.641 12.391 1.00 0.00 H +ATOM 2095 OW SOL 698 0.391 4.530 6.910 1.00 0.00 O +ATOM 2096 HW1 SOL 698 -0.199 5.330 6.950 1.00 0.00 H +ATOM 2097 HW2 SOL 698 0.541 4.180 7.840 1.00 0.00 H +ATOM 2098 OW SOL 699 19.011 10.771 3.000 1.00 0.00 O +ATOM 2099 HW1 SOL 699 20.001 10.661 2.910 1.00 0.00 H +ATOM 2100 HW2 SOL 699 18.611 9.911 3.320 1.00 0.00 H +ATOM 2101 OW SOL 700 27.371 16.461 3.370 1.00 0.00 O +ATOM 2102 HW1 SOL 700 26.601 16.111 2.830 1.00 0.00 H +ATOM 2103 HW2 SOL 700 27.051 17.171 3.990 1.00 0.00 H +ATOM 2104 OW SOL 701 20.921 6.280 19.751 1.00 0.00 O +ATOM 2105 HW1 SOL 701 19.991 6.260 20.121 1.00 0.00 H +ATOM 2106 HW2 SOL 701 20.931 5.890 18.831 1.00 0.00 H +ATOM 2107 OW SOL 702 20.871 2.750 28.581 1.00 0.00 O +ATOM 2108 HW1 SOL 702 21.221 2.580 29.501 1.00 0.00 H +ATOM 2109 HW2 SOL 702 19.991 2.300 28.461 1.00 0.00 H +ATOM 2110 OW SOL 703 18.811 3.680 25.091 1.00 0.00 O +ATOM 2111 HW1 SOL 703 17.991 4.110 25.481 1.00 0.00 H +ATOM 2112 HW2 SOL 703 18.531 2.950 24.461 1.00 0.00 H +ATOM 2113 OW SOL 704 24.311 12.751 30.271 1.00 0.00 O +ATOM 2114 HW1 SOL 704 23.381 12.681 29.901 1.00 0.00 H +ATOM 2115 HW2 SOL 704 24.421 13.641 30.711 1.00 0.00 H +ATOM 2116 OW SOL 705 29.971 7.030 25.791 1.00 0.00 O +ATOM 2117 HW1 SOL 705 30.541 7.810 25.541 1.00 0.00 H +ATOM 2118 HW2 SOL 705 29.371 7.290 26.551 1.00 0.00 H +ATOM 2119 OW SOL 706 26.301 11.441 28.851 1.00 0.00 O +ATOM 2120 HW1 SOL 706 25.521 11.611 29.451 1.00 0.00 H +ATOM 2121 HW2 SOL 706 26.641 12.311 28.491 1.00 0.00 H +ATOM 2122 OW SOL 707 25.471 10.121 25.271 1.00 0.00 O +ATOM 2123 HW1 SOL 707 26.161 9.961 25.971 1.00 0.00 H +ATOM 2124 HW2 SOL 707 24.741 10.691 25.651 1.00 0.00 H +ATOM 2125 OW SOL 708 21.971 14.351 29.231 1.00 0.00 O +ATOM 2126 HW1 SOL 708 21.191 14.041 28.701 1.00 0.00 H +ATOM 2127 HW2 SOL 708 22.551 14.931 28.661 1.00 0.00 H +ATOM 2128 OW SOL 709 1.991 15.051 0.781 1.00 0.00 O +ATOM 2129 HW1 SOL 709 2.231 15.991 1.041 1.00 0.00 H +ATOM 2130 HW2 SOL 709 1.831 14.511 1.601 1.00 0.00 H +ATOM 2131 OW SOL 710 20.931 17.131 23.451 1.00 0.00 O +ATOM 2132 HW1 SOL 710 21.271 17.901 23.991 1.00 0.00 H +ATOM 2133 HW2 SOL 710 21.371 17.131 22.551 1.00 0.00 H +ATOM 2134 OW SOL 711 20.921 14.341 24.001 1.00 0.00 O +ATOM 2135 HW1 SOL 711 20.661 15.301 24.001 1.00 0.00 H +ATOM 2136 HW2 SOL 711 20.211 13.801 24.451 1.00 0.00 H +ATOM 2137 OW SOL 712 21.021 10.911 27.481 1.00 0.00 O +ATOM 2138 HW1 SOL 712 21.161 10.071 28.001 1.00 0.00 H +ATOM 2139 HW2 SOL 712 20.471 11.551 28.031 1.00 0.00 H +ATOM 2140 OW SOL 713 24.681 9.641 19.851 1.00 0.00 O +ATOM 2141 HW1 SOL 713 24.751 10.481 19.311 1.00 0.00 H +ATOM 2142 HW2 SOL 713 25.141 9.771 20.731 1.00 0.00 H +ATOM 2143 OW SOL 714 19.841 6.430 24.251 1.00 0.00 O +ATOM 2144 HW1 SOL 714 19.391 5.550 24.421 1.00 0.00 H +ATOM 2145 HW2 SOL 714 19.831 6.970 25.091 1.00 0.00 H +ATOM 2146 OW SOL 715 18.891 15.961 19.791 1.00 0.00 O +ATOM 2147 HW1 SOL 715 18.701 15.001 20.001 1.00 0.00 H +ATOM 2148 HW2 SOL 715 18.561 16.541 20.541 1.00 0.00 H +ATOM 2149 OW SOL 716 24.751 13.651 25.881 1.00 0.00 O +ATOM 2150 HW1 SOL 716 24.261 12.781 25.971 1.00 0.00 H +ATOM 2151 HW2 SOL 716 24.521 14.081 25.011 1.00 0.00 H +ATOM 2152 OW SOL 717 26.711 0.040 23.641 1.00 0.00 O +ATOM 2153 HW1 SOL 717 27.111 0.950 23.551 1.00 0.00 H +ATOM 2154 HW2 SOL 717 25.711 0.120 23.701 1.00 0.00 H +ATOM 2155 OW SOL 718 20.591 9.761 0.031 1.00 0.00 O +ATOM 2156 HW1 SOL 718 21.481 9.311 -0.109 1.00 0.00 H +ATOM 2157 HW2 SOL 718 19.861 9.111 -0.159 1.00 0.00 H +ATOM 2158 OW SOL 719 2.051 14.171 28.151 1.00 0.00 O +ATOM 2159 HW1 SOL 719 1.461 14.231 28.951 1.00 0.00 H +ATOM 2160 HW2 SOL 719 1.901 13.291 27.691 1.00 0.00 H +ATOM 2161 OW SOL 720 24.601 7.290 21.321 1.00 0.00 O +ATOM 2162 HW1 SOL 720 24.841 7.980 20.641 1.00 0.00 H +ATOM 2163 HW2 SOL 720 23.821 7.620 21.861 1.00 0.00 H +ATOM 2164 OW SOL 721 0.201 3.450 28.061 1.00 0.00 O +ATOM 2165 HW1 SOL 721 -0.659 2.950 27.931 1.00 0.00 H +ATOM 2166 HW2 SOL 721 0.821 2.910 28.621 1.00 0.00 H +ATOM 2167 OW SOL 722 29.031 7.010 22.911 1.00 0.00 O +ATOM 2168 HW1 SOL 722 29.291 6.970 23.871 1.00 0.00 H +ATOM 2169 HW2 SOL 722 28.181 6.500 22.771 1.00 0.00 H +ATOM 2170 OW SOL 723 19.381 8.110 26.511 1.00 0.00 O +ATOM 2171 HW1 SOL 723 20.371 7.990 26.601 1.00 0.00 H +ATOM 2172 HW2 SOL 723 19.141 9.060 26.721 1.00 0.00 H +ATOM 2173 OW SOL 724 27.271 3.480 20.571 1.00 0.00 O +ATOM 2174 HW1 SOL 724 27.861 4.110 20.081 1.00 0.00 H +ATOM 2175 HW2 SOL 724 27.461 2.540 20.281 1.00 0.00 H +ATOM 2176 OW SOL 725 24.121 1.960 27.471 1.00 0.00 O +ATOM 2177 HW1 SOL 725 24.071 1.910 28.471 1.00 0.00 H +ATOM 2178 HW2 SOL 725 24.141 2.920 27.181 1.00 0.00 H +ATOM 2179 OW SOL 726 28.701 14.561 23.391 1.00 0.00 O +ATOM 2180 HW1 SOL 726 28.241 15.281 22.871 1.00 0.00 H +ATOM 2181 HW2 SOL 726 28.661 14.761 24.371 1.00 0.00 H +ATOM 2182 OW SOL 727 22.131 18.011 27.151 1.00 0.00 O +ATOM 2183 HW1 SOL 727 22.631 17.151 27.211 1.00 0.00 H +ATOM 2184 HW2 SOL 727 22.781 18.781 27.121 1.00 0.00 H +ATOM 2185 OW SOL 728 21.831 9.431 21.041 1.00 0.00 O +ATOM 2186 HW1 SOL 728 22.651 9.821 20.621 1.00 0.00 H +ATOM 2187 HW2 SOL 728 21.561 8.611 20.551 1.00 0.00 H +ATOM 2188 OW SOL 729 29.731 17.761 20.991 1.00 0.00 O +ATOM 2189 HW1 SOL 729 29.131 17.141 21.491 1.00 0.00 H +ATOM 2190 HW2 SOL 729 30.041 17.321 20.141 1.00 0.00 H +ATOM 2191 OW SOL 730 23.261 17.431 21.851 1.00 0.00 O +ATOM 2192 HW1 SOL 730 23.591 17.821 22.711 1.00 0.00 H +ATOM 2193 HW2 SOL 730 24.021 17.361 21.201 1.00 0.00 H +ATOM 2194 OW SOL 731 21.111 17.851 31.031 1.00 0.00 O +ATOM 2195 HW1 SOL 731 21.681 17.201 31.531 1.00 0.00 H +ATOM 2196 HW2 SOL 731 20.951 17.521 30.101 1.00 0.00 H +ATOM 2197 OW SOL 732 28.021 16.981 27.661 1.00 0.00 O +ATOM 2198 HW1 SOL 732 28.821 16.411 27.871 1.00 0.00 H +ATOM 2199 HW2 SOL 732 27.531 16.581 26.891 1.00 0.00 H +ATOM 2200 OW SOL 733 22.441 7.000 23.421 1.00 0.00 O +ATOM 2201 HW1 SOL 733 22.891 6.100 23.391 1.00 0.00 H +ATOM 2202 HW2 SOL 733 21.501 6.890 23.751 1.00 0.00 H +ATOM 2203 OW SOL 734 24.761 1.220 19.791 1.00 0.00 O +ATOM 2204 HW1 SOL 734 25.741 1.000 19.861 1.00 0.00 H +ATOM 2205 HW2 SOL 734 24.451 1.050 18.861 1.00 0.00 H +ATOM 2206 OW SOL 735 0.901 5.900 1.721 1.00 0.00 O +ATOM 2207 HW1 SOL 735 1.181 5.470 2.571 1.00 0.00 H +ATOM 2208 HW2 SOL 735 1.151 6.860 1.731 1.00 0.00 H +ATOM 2209 OW SOL 736 26.651 14.021 27.861 1.00 0.00 O +ATOM 2210 HW1 SOL 736 27.551 14.161 27.441 1.00 0.00 H +ATOM 2211 HW2 SOL 736 25.941 14.041 27.151 1.00 0.00 H +ATOM 2212 OW SOL 737 27.841 5.030 27.611 1.00 0.00 O +ATOM 2213 HW1 SOL 737 27.591 4.940 26.651 1.00 0.00 H +ATOM 2214 HW2 SOL 737 28.321 4.210 27.921 1.00 0.00 H +ATOM 2215 OW SOL 738 24.011 0.640 23.741 1.00 0.00 O +ATOM 2216 HW1 SOL 738 23.201 0.650 24.321 1.00 0.00 H +ATOM 2217 HW2 SOL 738 24.041 1.470 23.191 1.00 0.00 H +ATOM 2218 OW SOL 739 1.731 11.881 19.031 1.00 0.00 O +ATOM 2219 HW1 SOL 739 2.051 11.121 19.601 1.00 0.00 H +ATOM 2220 HW2 SOL 739 0.811 12.151 19.331 1.00 0.00 H +ATOM 2221 OW SOL 740 21.591 0.350 20.331 1.00 0.00 O +ATOM 2222 HW1 SOL 740 22.081 1.190 20.121 1.00 0.00 H +ATOM 2223 HW2 SOL 740 22.211 -0.300 20.781 1.00 0.00 H +ATOM 2224 OW SOL 741 27.971 2.360 23.421 1.00 0.00 O +ATOM 2225 HW1 SOL 741 27.491 2.770 22.641 1.00 0.00 H +ATOM 2226 HW2 SOL 741 28.961 2.340 23.231 1.00 0.00 H +ATOM 2227 OW SOL 742 30.891 15.701 26.551 1.00 0.00 O +ATOM 2228 HW1 SOL 742 31.101 16.441 25.901 1.00 0.00 H +ATOM 2229 HW2 SOL 742 31.571 15.701 27.281 1.00 0.00 H +ATOM 2230 OW SOL 743 23.211 11.521 26.031 1.00 0.00 O +ATOM 2231 HW1 SOL 743 22.501 11.251 26.681 1.00 0.00 H +ATOM 2232 HW2 SOL 743 22.951 11.241 25.101 1.00 0.00 H +ATOM 2233 OW SOL 744 0.101 17.971 24.531 1.00 0.00 O +ATOM 2234 HW1 SOL 744 0.541 18.611 23.891 1.00 0.00 H +ATOM 2235 HW2 SOL 744 -0.399 18.491 25.231 1.00 0.00 H +ATOM 2236 OW SOL 745 28.941 5.490 18.781 1.00 0.00 O +ATOM 2237 HW1 SOL 745 28.531 6.310 18.391 1.00 0.00 H +ATOM 2238 HW2 SOL 745 29.581 5.750 19.511 1.00 0.00 H +ATOM 2239 OW SOL 746 27.281 4.540 25.041 1.00 0.00 O +ATOM 2240 HW1 SOL 746 26.961 5.260 24.421 1.00 0.00 H +ATOM 2241 HW2 SOL 746 27.521 3.730 24.511 1.00 0.00 H +ATOM 2242 OW SOL 747 28.791 0.390 26.151 1.00 0.00 O +ATOM 2243 HW1 SOL 747 28.071 0.440 25.461 1.00 0.00 H +ATOM 2244 HW2 SOL 747 28.551 -0.300 26.841 1.00 0.00 H +ATOM 2245 OW SOL 748 23.501 13.851 20.361 1.00 0.00 O +ATOM 2246 HW1 SOL 748 22.631 13.701 20.831 1.00 0.00 H +ATOM 2247 HW2 SOL 748 23.331 14.111 19.411 1.00 0.00 H +ATOM 2248 OW SOL 749 1.291 5.750 19.401 1.00 0.00 O +ATOM 2249 HW1 SOL 749 0.751 5.540 20.211 1.00 0.00 H +ATOM 2250 HW2 SOL 749 2.201 5.340 19.491 1.00 0.00 H +ATOM 2251 OW SOL 750 23.891 2.560 21.901 1.00 0.00 O +ATOM 2252 HW1 SOL 750 24.161 1.970 21.151 1.00 0.00 H +ATOM 2253 HW2 SOL 750 23.891 3.510 21.591 1.00 0.00 H +ATOM 2254 OW SOL 751 29.731 11.951 29.621 1.00 0.00 O +ATOM 2255 HW1 SOL 751 29.331 12.391 30.431 1.00 0.00 H +ATOM 2256 HW2 SOL 751 29.321 12.321 28.791 1.00 0.00 H +ATOM 2257 OW SOL 752 25.671 10.501 22.301 1.00 0.00 O +ATOM 2258 HW1 SOL 752 25.531 10.571 23.291 1.00 0.00 H +ATOM 2259 HW2 SOL 752 26.511 9.991 22.121 1.00 0.00 H +ATOM 2260 OW SOL 753 22.721 8.130 31.131 1.00 0.00 O +ATOM 2261 HW1 SOL 753 23.581 8.250 31.631 1.00 0.00 H +ATOM 2262 HW2 SOL 753 22.301 7.260 31.401 1.00 0.00 H +ATOM 2263 OW SOL 754 0.131 3.860 0.011 1.00 0.00 O +ATOM 2264 HW1 SOL 754 0.341 4.600 0.651 1.00 0.00 H +ATOM 2265 HW2 SOL 754 -0.759 4.030 -0.419 1.00 0.00 H +ATOM 2266 OW SOL 755 22.291 11.001 23.631 1.00 0.00 O +ATOM 2267 HW1 SOL 755 22.221 11.831 23.071 1.00 0.00 H +ATOM 2268 HW2 SOL 755 22.331 10.201 23.031 1.00 0.00 H +ATOM 2269 OW SOL 756 24.281 5.370 27.271 1.00 0.00 O +ATOM 2270 HW1 SOL 756 24.401 6.030 26.531 1.00 0.00 H +ATOM 2271 HW2 SOL 756 24.741 5.710 28.101 1.00 0.00 H +ATOM 2272 OW SOL 757 31.141 13.481 22.501 1.00 0.00 O +ATOM 2273 HW1 SOL 757 31.641 14.251 22.901 1.00 0.00 H +ATOM 2274 HW2 SOL 757 30.191 13.501 22.821 1.00 0.00 H +ATOM 2275 OW SOL 758 0.111 14.451 30.041 1.00 0.00 O +ATOM 2276 HW1 SOL 758 0.581 14.581 30.911 1.00 0.00 H +ATOM 2277 HW2 SOL 758 -0.549 13.711 30.131 1.00 0.00 H +ATOM 2278 OW SOL 759 24.351 8.700 28.911 1.00 0.00 O +ATOM 2279 HW1 SOL 759 24.791 9.590 28.821 1.00 0.00 H +ATOM 2280 HW2 SOL 759 23.721 8.700 29.681 1.00 0.00 H +ATOM 2281 OW SOL 760 0.991 8.620 29.071 1.00 0.00 O +ATOM 2282 HW1 SOL 760 0.241 8.620 28.411 1.00 0.00 H +ATOM 2283 HW2 SOL 760 1.361 7.700 29.161 1.00 0.00 H +ATOM 2284 OW SOL 761 30.711 5.250 21.371 1.00 0.00 O +ATOM 2285 HW1 SOL 761 30.841 4.410 21.911 1.00 0.00 H +ATOM 2286 HW2 SOL 761 30.421 5.990 21.971 1.00 0.00 H +ATOM 2287 OW SOL 762 21.691 2.130 30.931 1.00 0.00 O +ATOM 2288 HW1 SOL 762 21.461 2.500 31.831 1.00 0.00 H +ATOM 2289 HW2 SOL 762 21.391 1.180 30.871 1.00 0.00 H +ATOM 2290 OW SOL 763 25.941 6.340 29.261 1.00 0.00 O +ATOM 2291 HW1 SOL 763 26.531 6.080 28.501 1.00 0.00 H +ATOM 2292 HW2 SOL 763 25.661 7.300 29.151 1.00 0.00 H +ATOM 2293 OW SOL 764 21.691 0.630 24.801 1.00 0.00 O +ATOM 2294 HW1 SOL 764 21.581 1.570 25.131 1.00 0.00 H +ATOM 2295 HW2 SOL 764 21.641 0.000 25.571 1.00 0.00 H +ATOM 2296 OW SOL 765 28.851 7.660 28.281 1.00 0.00 O +ATOM 2297 HW1 SOL 765 29.001 7.870 29.241 1.00 0.00 H +ATOM 2298 HW2 SOL 765 28.551 6.710 28.191 1.00 0.00 H +ATOM 2299 OW SOL 766 0.421 8.380 19.041 1.00 0.00 O +ATOM 2300 HW1 SOL 766 0.761 7.450 19.191 1.00 0.00 H +ATOM 2301 HW2 SOL 766 0.601 8.650 18.091 1.00 0.00 H +ATOM 2302 OW SOL 767 29.301 13.331 27.111 1.00 0.00 O +ATOM 2303 HW1 SOL 767 29.371 12.491 26.561 1.00 0.00 H +ATOM 2304 HW2 SOL 767 29.921 14.021 26.751 1.00 0.00 H +ATOM 2305 OW SOL 768 21.811 8.100 28.111 1.00 0.00 O +ATOM 2306 HW1 SOL 768 22.741 8.460 28.161 1.00 0.00 H +ATOM 2307 HW2 SOL 768 21.751 7.250 28.631 1.00 0.00 H +ATOM 2308 OW SOL 769 22.011 5.090 28.681 1.00 0.00 O +ATOM 2309 HW1 SOL 769 21.491 4.260 28.511 1.00 0.00 H +ATOM 2310 HW2 SOL 769 22.781 5.140 28.041 1.00 0.00 H +ATOM 2311 OW SOL 770 18.701 13.261 20.621 1.00 0.00 O +ATOM 2312 HW1 SOL 770 17.771 13.471 20.311 1.00 0.00 H +ATOM 2313 HW2 SOL 770 18.801 12.271 20.751 1.00 0.00 H +ATOM 2314 OW SOL 771 19.501 18.011 27.891 1.00 0.00 O +ATOM 2315 HW1 SOL 771 19.081 17.151 27.621 1.00 0.00 H +ATOM 2316 HW2 SOL 771 20.441 18.041 27.551 1.00 0.00 H +ATOM 2317 OW SOL 772 23.661 15.681 27.721 1.00 0.00 O +ATOM 2318 HW1 SOL 772 24.321 16.421 27.811 1.00 0.00 H +ATOM 2319 HW2 SOL 772 24.101 14.891 27.301 1.00 0.00 H +ATOM 2320 OW SOL 773 28.641 7.960 31.001 1.00 0.00 O +ATOM 2321 HW1 SOL 773 29.051 7.640 31.861 1.00 0.00 H +ATOM 2322 HW2 SOL 773 27.681 7.690 30.971 1.00 0.00 H +ATOM 2323 OW SOL 774 19.021 5.440 29.761 1.00 0.00 O +ATOM 2324 HW1 SOL 774 19.871 5.110 29.351 1.00 0.00 H +ATOM 2325 HW2 SOL 774 19.151 5.590 30.741 1.00 0.00 H +ATOM 2326 OW SOL 775 26.771 5.720 21.871 1.00 0.00 O +ATOM 2327 HW1 SOL 775 26.841 4.830 21.411 1.00 0.00 H +ATOM 2328 HW2 SOL 775 25.831 6.060 21.791 1.00 0.00 H +ATOM 2329 OW SOL 776 25.331 4.640 0.081 1.00 0.00 O +ATOM 2330 HW1 SOL 776 24.991 3.750 -0.219 1.00 0.00 H +ATOM 2331 HW2 SOL 776 25.591 5.180 -0.719 1.00 0.00 H +ATOM 2332 OW SOL 777 23.351 5.000 20.531 1.00 0.00 O +ATOM 2333 HW1 SOL 777 23.961 5.800 20.571 1.00 0.00 H +ATOM 2334 HW2 SOL 777 22.401 5.310 20.601 1.00 0.00 H +ATOM 2335 OW SOL 778 19.451 12.581 28.841 1.00 0.00 O +ATOM 2336 HW1 SOL 778 19.401 12.571 29.841 1.00 0.00 H +ATOM 2337 HW2 SOL 778 18.621 12.171 28.461 1.00 0.00 H +ATOM 2338 OW SOL 779 1.271 15.731 23.391 1.00 0.00 O +ATOM 2339 HW1 SOL 779 1.941 15.851 22.651 1.00 0.00 H +ATOM 2340 HW2 SOL 779 0.871 16.621 23.621 1.00 0.00 H +ATOM 2341 OW SOL 780 0.191 9.270 25.341 1.00 0.00 O +ATOM 2342 HW1 SOL 780 0.791 8.460 25.361 1.00 0.00 H +ATOM 2343 HW2 SOL 780 0.591 9.960 24.741 1.00 0.00 H +ATOM 2344 OW SOL 781 25.341 16.161 20.161 1.00 0.00 O +ATOM 2345 HW1 SOL 781 25.431 16.261 19.171 1.00 0.00 H +ATOM 2346 HW2 SOL 781 24.941 15.271 20.371 1.00 0.00 H +ATOM 2347 OW SOL 782 21.251 3.260 25.821 1.00 0.00 O +ATOM 2348 HW1 SOL 782 20.461 3.770 25.481 1.00 0.00 H +ATOM 2349 HW2 SOL 782 21.161 3.110 26.801 1.00 0.00 H +ATOM 2350 OW SOL 783 30.561 16.121 18.931 1.00 0.00 O +ATOM 2351 HW1 SOL 783 30.621 15.191 19.301 1.00 0.00 H +ATOM 2352 HW2 SOL 783 29.971 16.121 18.131 1.00 0.00 H +ATOM 2353 OW SOL 784 26.841 10.021 1.111 1.00 0.00 O +ATOM 2354 HW1 SOL 784 27.241 10.011 0.191 1.00 0.00 H +ATOM 2355 HW2 SOL 784 26.941 10.941 1.511 1.00 0.00 H +ATOM 2356 OW SOL 785 27.781 9.100 21.531 1.00 0.00 O +ATOM 2357 HW1 SOL 785 28.411 9.480 20.851 1.00 0.00 H +ATOM 2358 HW2 SOL 785 28.181 8.270 21.921 1.00 0.00 H +ATOM 2359 OW SOL 786 29.011 10.981 25.581 1.00 0.00 O +ATOM 2360 HW1 SOL 786 28.311 10.511 26.121 1.00 0.00 H +ATOM 2361 HW2 SOL 786 29.601 10.301 25.151 1.00 0.00 H +ATOM 2362 OW SOL 787 28.761 2.360 28.331 1.00 0.00 O +ATOM 2363 HW1 SOL 787 28.681 2.000 27.401 1.00 0.00 H +ATOM 2364 HW2 SOL 787 28.741 1.600 28.981 1.00 0.00 H +ATOM 2365 OW SOL 788 24.521 14.871 23.531 1.00 0.00 O +ATOM 2366 HW1 SOL 788 24.941 14.291 22.831 1.00 0.00 H +ATOM 2367 HW2 SOL 788 24.081 15.661 23.091 1.00 0.00 H +ATOM 2368 OW SOL 789 21.171 13.481 21.521 1.00 0.00 O +ATOM 2369 HW1 SOL 789 20.211 13.491 21.251 1.00 0.00 H +ATOM 2370 HW2 SOL 789 21.291 14.011 22.361 1.00 0.00 H +ATOM 2371 OW SOL 790 19.371 3.450 18.951 1.00 0.00 O +ATOM 2372 HW1 SOL 790 18.451 3.170 18.661 1.00 0.00 H +ATOM 2373 HW2 SOL 790 19.681 4.220 18.391 1.00 0.00 H +ATOM 2374 OW SOL 791 19.341 1.660 21.801 1.00 0.00 O +ATOM 2375 HW1 SOL 791 19.171 2.490 21.261 1.00 0.00 H +ATOM 2376 HW2 SOL 791 20.241 1.290 21.581 1.00 0.00 H +ATOM 2377 OW SOL 792 30.451 13.351 19.811 1.00 0.00 O +ATOM 2378 HW1 SOL 792 29.461 13.241 19.831 1.00 0.00 H +ATOM 2379 HW2 SOL 792 30.791 13.501 20.741 1.00 0.00 H +ATOM 2380 OW SOL 793 30.871 3.250 23.111 1.00 0.00 O +ATOM 2381 HW1 SOL 793 31.521 2.510 23.001 1.00 0.00 H +ATOM 2382 HW2 SOL 793 31.071 3.750 23.951 1.00 0.00 H +ATOM 2383 OW SOL 794 24.561 7.450 25.141 1.00 0.00 O +ATOM 2384 HW1 SOL 794 25.061 8.300 24.951 1.00 0.00 H +ATOM 2385 HW2 SOL 794 23.681 7.470 24.661 1.00 0.00 H +ATOM 2386 OW SOL 795 27.211 13.741 18.781 1.00 0.00 O +ATOM 2387 HW1 SOL 795 26.751 13.891 19.661 1.00 0.00 H +ATOM 2388 HW2 SOL 795 27.651 14.591 18.481 1.00 0.00 H +ATOM 2389 OW SOL 796 25.231 17.901 28.151 1.00 0.00 O +ATOM 2390 HW1 SOL 796 24.771 18.781 28.021 1.00 0.00 H +ATOM 2391 HW2 SOL 796 26.221 18.021 28.081 1.00 0.00 H +ATOM 2392 OW SOL 797 27.211 9.561 27.231 1.00 0.00 O +ATOM 2393 HW1 SOL 797 27.751 8.871 27.711 1.00 0.00 H +ATOM 2394 HW2 SOL 797 26.891 10.251 27.891 1.00 0.00 H +ATOM 2395 OW SOL 798 29.451 9.841 19.491 1.00 0.00 O +ATOM 2396 HW1 SOL 798 29.221 10.371 18.671 1.00 0.00 H +ATOM 2397 HW2 SOL 798 30.261 9.281 19.301 1.00 0.00 H +ATOM 2398 OW SOL 799 19.411 12.401 25.151 1.00 0.00 O +ATOM 2399 HW1 SOL 799 19.401 11.931 26.031 1.00 0.00 H +ATOM 2400 HW2 SOL 799 20.231 12.121 24.641 1.00 0.00 H +ATOM 2401 OW SOL 800 22.901 4.240 23.821 1.00 0.00 O +ATOM 2402 HW1 SOL 800 23.201 3.520 23.201 1.00 0.00 H +ATOM 2403 HW2 SOL 800 22.511 3.840 24.651 1.00 0.00 H +ATOM 2404 OW SOL 801 26.741 15.861 25.491 1.00 0.00 O +ATOM 2405 HW1 SOL 801 27.061 15.961 24.551 1.00 0.00 H +ATOM 2406 HW2 SOL 801 25.951 15.241 25.511 1.00 0.00 H +ATOM 2407 OW SOL 802 1.631 2.140 29.741 1.00 0.00 O +ATOM 2408 HW1 SOL 802 2.151 1.490 30.291 1.00 0.00 H +ATOM 2409 HW2 SOL 802 1.141 2.770 30.351 1.00 0.00 H +ATOM 2410 OW SOL 803 28.631 0.340 30.161 1.00 0.00 O +ATOM 2411 HW1 SOL 803 28.001 -0.380 29.851 1.00 0.00 H +ATOM 2412 HW2 SOL 803 29.561 -0.020 30.161 1.00 0.00 H +ATOM 2413 OW SOL 804 26.321 13.301 21.631 1.00 0.00 O +ATOM 2414 HW1 SOL 804 25.861 12.431 21.801 1.00 0.00 H +ATOM 2415 HW2 SOL 804 27.231 13.271 22.041 1.00 0.00 H +ATOM 2416 OW SOL 805 0.911 0.520 20.301 1.00 0.00 O +ATOM 2417 HW1 SOL 805 1.261 0.110 19.461 1.00 0.00 H +ATOM 2418 HW2 SOL 805 0.011 0.140 20.501 1.00 0.00 H +ATOM 2419 OW SOL 806 0.391 4.530 25.531 1.00 0.00 O +ATOM 2420 HW1 SOL 806 -0.199 5.330 25.571 1.00 0.00 H +ATOM 2421 HW2 SOL 806 0.541 4.180 26.461 1.00 0.00 H +ATOM 2422 OW SOL 807 19.011 10.771 21.621 1.00 0.00 O +ATOM 2423 HW1 SOL 807 20.001 10.661 21.531 1.00 0.00 H +ATOM 2424 HW2 SOL 807 18.611 9.911 21.941 1.00 0.00 H +ATOM 2425 OW SOL 808 27.371 16.461 21.991 1.00 0.00 O +ATOM 2426 HW1 SOL 808 26.601 16.111 21.451 1.00 0.00 H +ATOM 2427 HW2 SOL 808 27.051 17.171 22.611 1.00 0.00 H +ATOM 2428 OW SOL 809 20.921 24.901 1.130 1.00 0.00 O +ATOM 2429 HW1 SOL 809 19.991 24.881 1.500 1.00 0.00 H +ATOM 2430 HW2 SOL 809 20.931 24.511 0.210 1.00 0.00 H +ATOM 2431 OW SOL 810 20.871 21.371 9.961 1.00 0.00 O +ATOM 2432 HW1 SOL 810 21.221 21.201 10.881 1.00 0.00 H +ATOM 2433 HW2 SOL 810 19.991 20.921 9.841 1.00 0.00 H +ATOM 2434 OW SOL 811 18.811 22.301 6.470 1.00 0.00 O +ATOM 2435 HW1 SOL 811 17.991 22.731 6.860 1.00 0.00 H +ATOM 2436 HW2 SOL 811 18.531 21.571 5.840 1.00 0.00 H +ATOM 2437 OW SOL 812 29.971 25.651 7.170 1.00 0.00 O +ATOM 2438 HW1 SOL 812 30.541 26.431 6.920 1.00 0.00 H +ATOM 2439 HW2 SOL 812 29.371 25.911 7.930 1.00 0.00 H +ATOM 2440 OW SOL 813 26.301 30.061 10.231 1.00 0.00 O +ATOM 2441 HW1 SOL 813 25.521 30.231 10.831 1.00 0.00 H +ATOM 2442 HW2 SOL 813 26.641 30.931 9.871 1.00 0.00 H +ATOM 2443 OW SOL 814 27.121 26.601 18.231 1.00 0.00 O +ATOM 2444 HW1 SOL 814 27.081 27.361 18.881 1.00 0.00 H +ATOM 2445 HW2 SOL 814 27.341 26.961 17.321 1.00 0.00 H +ATOM 2446 OW SOL 815 25.471 28.741 6.650 1.00 0.00 O +ATOM 2447 HW1 SOL 815 26.161 28.581 7.350 1.00 0.00 H +ATOM 2448 HW2 SOL 815 24.741 29.311 7.030 1.00 0.00 H +ATOM 2449 OW SOL 816 23.001 22.541 14.991 1.00 0.00 O +ATOM 2450 HW1 SOL 816 23.821 21.981 15.081 1.00 0.00 H +ATOM 2451 HW2 SOL 816 22.191 21.961 15.031 1.00 0.00 H +ATOM 2452 OW SOL 817 21.021 29.531 8.860 1.00 0.00 O +ATOM 2453 HW1 SOL 817 21.161 28.691 9.380 1.00 0.00 H +ATOM 2454 HW2 SOL 817 20.471 30.171 9.410 1.00 0.00 H +ATOM 2455 OW SOL 818 24.681 28.261 1.230 1.00 0.00 O +ATOM 2456 HW1 SOL 818 24.751 29.101 0.690 1.00 0.00 H +ATOM 2457 HW2 SOL 818 25.141 28.391 2.110 1.00 0.00 H +ATOM 2458 OW SOL 819 19.841 25.051 5.630 1.00 0.00 O +ATOM 2459 HW1 SOL 819 19.391 24.171 5.800 1.00 0.00 H +ATOM 2460 HW2 SOL 819 19.831 25.591 6.470 1.00 0.00 H +ATOM 2461 OW SOL 820 19.751 25.991 15.971 1.00 0.00 O +ATOM 2462 HW1 SOL 820 20.631 25.861 16.421 1.00 0.00 H +ATOM 2463 HW2 SOL 820 19.621 26.961 15.751 1.00 0.00 H +ATOM 2464 OW SOL 821 24.751 1.041 7.260 1.00 0.00 O +ATOM 2465 HW1 SOL 821 24.261 0.171 7.350 1.00 0.00 H +ATOM 2466 HW2 SOL 821 24.521 1.471 6.390 1.00 0.00 H +ATOM 2467 OW SOL 822 26.711 18.661 5.020 1.00 0.00 O +ATOM 2468 HW1 SOL 822 27.111 19.571 4.930 1.00 0.00 H +ATOM 2469 HW2 SOL 822 25.711 18.741 5.080 1.00 0.00 H +ATOM 2470 OW SOL 823 20.591 28.381 12.641 1.00 0.00 O +ATOM 2471 HW1 SOL 823 21.481 27.931 12.501 1.00 0.00 H +ATOM 2472 HW2 SOL 823 19.861 27.731 12.451 1.00 0.00 H +ATOM 2473 OW SOL 824 21.791 21.131 18.011 1.00 0.00 O +ATOM 2474 HW1 SOL 824 22.501 21.841 18.071 1.00 0.00 H +ATOM 2475 HW2 SOL 824 20.911 21.521 18.291 1.00 0.00 H +ATOM 2476 OW SOL 825 24.601 25.911 2.700 1.00 0.00 O +ATOM 2477 HW1 SOL 825 24.841 26.601 2.020 1.00 0.00 H +ATOM 2478 HW2 SOL 825 23.821 26.241 3.240 1.00 0.00 H +ATOM 2479 OW SOL 826 0.201 22.071 9.441 1.00 0.00 O +ATOM 2480 HW1 SOL 826 -0.659 21.571 9.311 1.00 0.00 H +ATOM 2481 HW2 SOL 826 0.821 21.531 10.001 1.00 0.00 H +ATOM 2482 OW SOL 827 26.691 24.671 14.651 1.00 0.00 O +ATOM 2483 HW1 SOL 827 26.221 24.641 15.541 1.00 0.00 H +ATOM 2484 HW2 SOL 827 26.181 24.121 13.991 1.00 0.00 H +ATOM 2485 OW SOL 828 28.351 27.521 15.721 1.00 0.00 O +ATOM 2486 HW1 SOL 828 28.811 26.681 15.431 1.00 0.00 H +ATOM 2487 HW2 SOL 828 27.791 27.861 14.971 1.00 0.00 H +ATOM 2488 OW SOL 829 28.531 22.721 12.421 1.00 0.00 O +ATOM 2489 HW1 SOL 829 27.761 23.061 12.961 1.00 0.00 H +ATOM 2490 HW2 SOL 829 28.191 22.211 11.631 1.00 0.00 H +ATOM 2491 OW SOL 830 29.031 25.631 4.290 1.00 0.00 O +ATOM 2492 HW1 SOL 830 29.291 25.591 5.250 1.00 0.00 H +ATOM 2493 HW2 SOL 830 28.181 25.121 4.150 1.00 0.00 H +ATOM 2494 OW SOL 831 19.381 26.731 7.890 1.00 0.00 O +ATOM 2495 HW1 SOL 831 20.371 26.611 7.980 1.00 0.00 H +ATOM 2496 HW2 SOL 831 19.141 27.681 8.100 1.00 0.00 H +ATOM 2497 OW SOL 832 27.271 22.101 1.950 1.00 0.00 O +ATOM 2498 HW1 SOL 832 27.861 22.731 1.460 1.00 0.00 H +ATOM 2499 HW2 SOL 832 27.461 21.161 1.660 1.00 0.00 H +ATOM 2500 OW SOL 833 24.121 20.581 8.850 1.00 0.00 O +ATOM 2501 HW1 SOL 833 24.071 20.531 9.850 1.00 0.00 H +ATOM 2502 HW2 SOL 833 24.141 21.541 8.560 1.00 0.00 H +ATOM 2503 OW SOL 834 21.831 28.051 2.420 1.00 0.00 O +ATOM 2504 HW1 SOL 834 22.651 28.441 2.000 1.00 0.00 H +ATOM 2505 HW2 SOL 834 21.561 27.231 1.930 1.00 0.00 H +ATOM 2506 OW SOL 835 20.641 21.471 14.981 1.00 0.00 O +ATOM 2507 HW1 SOL 835 19.841 22.071 14.851 1.00 0.00 H +ATOM 2508 HW2 SOL 835 20.541 20.981 15.841 1.00 0.00 H +ATOM 2509 OW SOL 836 22.441 25.621 4.800 1.00 0.00 O +ATOM 2510 HW1 SOL 836 22.891 24.721 4.770 1.00 0.00 H +ATOM 2511 HW2 SOL 836 21.501 25.511 5.130 1.00 0.00 H +ATOM 2512 OW SOL 837 24.761 19.841 1.170 1.00 0.00 O +ATOM 2513 HW1 SOL 837 25.741 19.621 1.240 1.00 0.00 H +ATOM 2514 HW2 SOL 837 24.451 19.671 0.240 1.00 0.00 H +ATOM 2515 OW SOL 838 26.431 21.261 17.491 1.00 0.00 O +ATOM 2516 HW1 SOL 838 27.101 20.651 17.921 1.00 0.00 H +ATOM 2517 HW2 SOL 838 25.701 21.451 18.141 1.00 0.00 H +ATOM 2518 OW SOL 839 27.841 23.651 8.990 1.00 0.00 O +ATOM 2519 HW1 SOL 839 27.591 23.561 8.030 1.00 0.00 H +ATOM 2520 HW2 SOL 839 28.321 22.831 9.300 1.00 0.00 H +ATOM 2521 OW SOL 840 24.011 19.261 5.120 1.00 0.00 O +ATOM 2522 HW1 SOL 840 23.201 19.271 5.700 1.00 0.00 H +ATOM 2523 HW2 SOL 840 24.041 20.091 4.570 1.00 0.00 H +ATOM 2524 OW SOL 841 21.591 18.971 1.710 1.00 0.00 O +ATOM 2525 HW1 SOL 841 22.081 19.811 1.500 1.00 0.00 H +ATOM 2526 HW2 SOL 841 22.211 18.321 2.160 1.00 0.00 H +ATOM 2527 OW SOL 842 27.971 20.981 4.800 1.00 0.00 O +ATOM 2528 HW1 SOL 842 27.491 21.391 4.020 1.00 0.00 H +ATOM 2529 HW2 SOL 842 28.961 20.961 4.610 1.00 0.00 H +ATOM 2530 OW SOL 843 29.381 25.451 14.641 1.00 0.00 O +ATOM 2531 HW1 SOL 843 28.581 24.841 14.671 1.00 0.00 H +ATOM 2532 HW2 SOL 843 30.191 24.921 14.401 1.00 0.00 H +ATOM 2533 OW SOL 844 23.211 30.141 7.410 1.00 0.00 O +ATOM 2534 HW1 SOL 844 22.501 29.871 8.060 1.00 0.00 H +ATOM 2535 HW2 SOL 844 22.951 29.861 6.480 1.00 0.00 H +ATOM 2536 OW SOL 845 28.941 24.111 0.160 1.00 0.00 O +ATOM 2537 HW1 SOL 845 28.531 24.931 -0.230 1.00 0.00 H +ATOM 2538 HW2 SOL 845 29.581 24.371 0.890 1.00 0.00 H +ATOM 2539 OW SOL 846 19.401 24.181 13.861 1.00 0.00 O +ATOM 2540 HW1 SOL 846 20.321 24.171 13.451 1.00 0.00 H +ATOM 2541 HW2 SOL 846 19.341 24.921 14.531 1.00 0.00 H +ATOM 2542 OW SOL 847 24.231 20.841 11.471 1.00 0.00 O +ATOM 2543 HW1 SOL 847 24.611 20.001 11.841 1.00 0.00 H +ATOM 2544 HW2 SOL 847 23.351 21.031 11.911 1.00 0.00 H +ATOM 2545 OW SOL 848 27.281 23.161 6.420 1.00 0.00 O +ATOM 2546 HW1 SOL 848 26.961 23.881 5.800 1.00 0.00 H +ATOM 2547 HW2 SOL 848 27.521 22.351 5.890 1.00 0.00 H +ATOM 2548 OW SOL 849 28.791 19.011 7.530 1.00 0.00 O +ATOM 2549 HW1 SOL 849 28.071 19.061 6.840 1.00 0.00 H +ATOM 2550 HW2 SOL 849 28.551 18.321 8.220 1.00 0.00 H +ATOM 2551 OW SOL 850 23.891 21.181 3.280 1.00 0.00 O +ATOM 2552 HW1 SOL 850 24.161 20.591 2.530 1.00 0.00 H +ATOM 2553 HW2 SOL 850 23.891 22.131 2.970 1.00 0.00 H +ATOM 2554 OW SOL 851 27.771 19.511 14.021 1.00 0.00 O +ATOM 2555 HW1 SOL 851 28.021 19.311 13.071 1.00 0.00 H +ATOM 2556 HW2 SOL 851 28.491 20.071 14.441 1.00 0.00 H +ATOM 2557 OW SOL 852 28.421 29.781 17.191 1.00 0.00 O +ATOM 2558 HW1 SOL 852 27.431 29.841 17.291 1.00 0.00 H +ATOM 2559 HW2 SOL 852 28.651 28.981 16.631 1.00 0.00 H +ATOM 2560 OW SOL 853 25.671 29.121 3.680 1.00 0.00 O +ATOM 2561 HW1 SOL 853 25.531 29.191 4.670 1.00 0.00 H +ATOM 2562 HW2 SOL 853 26.511 28.611 3.500 1.00 0.00 H +ATOM 2563 OW SOL 854 22.721 26.751 12.511 1.00 0.00 O +ATOM 2564 HW1 SOL 854 23.581 26.871 13.011 1.00 0.00 H +ATOM 2565 HW2 SOL 854 22.301 25.881 12.781 1.00 0.00 H +ATOM 2566 OW SOL 855 0.131 22.481 12.621 1.00 0.00 O +ATOM 2567 HW1 SOL 855 0.341 23.221 13.261 1.00 0.00 H +ATOM 2568 HW2 SOL 855 -0.759 22.651 12.191 1.00 0.00 H +ATOM 2569 OW SOL 856 22.291 29.621 5.010 1.00 0.00 O +ATOM 2570 HW1 SOL 856 22.221 30.451 4.450 1.00 0.00 H +ATOM 2571 HW2 SOL 856 22.331 28.821 4.410 1.00 0.00 H +ATOM 2572 OW SOL 857 24.281 23.991 8.650 1.00 0.00 O +ATOM 2573 HW1 SOL 857 24.401 24.651 7.910 1.00 0.00 H +ATOM 2574 HW2 SOL 857 24.741 24.331 9.480 1.00 0.00 H +ATOM 2575 OW SOL 858 22.641 26.131 15.981 1.00 0.00 O +ATOM 2576 HW1 SOL 858 23.321 26.681 15.511 1.00 0.00 H +ATOM 2577 HW2 SOL 858 23.041 25.251 16.251 1.00 0.00 H +ATOM 2578 OW SOL 859 28.751 19.671 17.701 1.00 0.00 O +ATOM 2579 HW1 SOL 859 28.811 20.521 17.181 1.00 0.00 H +ATOM 2580 HW2 SOL 859 29.071 18.911 17.131 1.00 0.00 H +ATOM 2581 OW SOL 860 23.661 19.121 17.401 1.00 0.00 O +ATOM 2582 HW1 SOL 860 23.241 18.551 16.701 1.00 0.00 H +ATOM 2583 HW2 SOL 860 23.001 19.811 17.721 1.00 0.00 H +ATOM 2584 OW SOL 861 24.351 27.321 10.291 1.00 0.00 O +ATOM 2585 HW1 SOL 861 24.791 28.211 10.201 1.00 0.00 H +ATOM 2586 HW2 SOL 861 23.721 27.321 11.061 1.00 0.00 H +ATOM 2587 OW SOL 862 0.991 27.241 10.451 1.00 0.00 O +ATOM 2588 HW1 SOL 862 0.241 27.241 9.791 1.00 0.00 H +ATOM 2589 HW2 SOL 862 1.361 26.321 10.541 1.00 0.00 H +ATOM 2590 OW SOL 863 30.711 23.871 2.750 1.00 0.00 O +ATOM 2591 HW1 SOL 863 30.841 23.031 3.290 1.00 0.00 H +ATOM 2592 HW2 SOL 863 30.421 24.611 3.350 1.00 0.00 H +ATOM 2593 OW SOL 864 21.691 20.751 12.311 1.00 0.00 O +ATOM 2594 HW1 SOL 864 21.461 21.121 13.211 1.00 0.00 H +ATOM 2595 HW2 SOL 864 21.391 19.801 12.251 1.00 0.00 H +ATOM 2596 OW SOL 865 18.991 0.491 12.821 1.00 0.00 O +ATOM 2597 HW1 SOL 865 19.521 0.001 13.501 1.00 0.00 H +ATOM 2598 HW2 SOL 865 19.211 1.471 12.871 1.00 0.00 H +ATOM 2599 OW SOL 866 25.941 24.961 10.641 1.00 0.00 O +ATOM 2600 HW1 SOL 866 26.531 24.701 9.881 1.00 0.00 H +ATOM 2601 HW2 SOL 866 25.661 25.921 10.531 1.00 0.00 H +ATOM 2602 OW SOL 867 21.691 19.251 6.180 1.00 0.00 O +ATOM 2603 HW1 SOL 867 21.581 20.191 6.510 1.00 0.00 H +ATOM 2604 HW2 SOL 867 21.641 18.621 6.950 1.00 0.00 H +ATOM 2605 OW SOL 868 28.851 26.281 9.661 1.00 0.00 O +ATOM 2606 HW1 SOL 868 29.001 26.491 10.621 1.00 0.00 H +ATOM 2607 HW2 SOL 868 28.551 25.331 9.571 1.00 0.00 H +ATOM 2608 OW SOL 869 22.121 27.601 18.041 1.00 0.00 O +ATOM 2609 HW1 SOL 869 22.881 28.041 18.521 1.00 0.00 H +ATOM 2610 HW2 SOL 869 22.471 27.131 17.221 1.00 0.00 H +ATOM 2611 OW SOL 870 21.811 26.721 9.491 1.00 0.00 O +ATOM 2612 HW1 SOL 870 22.741 27.081 9.541 1.00 0.00 H +ATOM 2613 HW2 SOL 870 21.751 25.871 10.011 1.00 0.00 H +ATOM 2614 OW SOL 871 22.011 23.711 10.061 1.00 0.00 O +ATOM 2615 HW1 SOL 871 21.491 22.881 9.891 1.00 0.00 H +ATOM 2616 HW2 SOL 871 22.781 23.761 9.421 1.00 0.00 H +ATOM 2617 OW SOL 872 23.731 22.771 18.081 1.00 0.00 O +ATOM 2618 HW1 SOL 872 23.551 23.221 18.961 1.00 0.00 H +ATOM 2619 HW2 SOL 872 24.151 23.421 17.451 1.00 0.00 H +ATOM 2620 OW SOL 873 30.001 22.421 16.781 1.00 0.00 O +ATOM 2621 HW1 SOL 873 29.551 23.051 17.421 1.00 0.00 H +ATOM 2622 HW2 SOL 873 30.931 22.731 16.611 1.00 0.00 H +ATOM 2623 OW SOL 874 30.221 20.691 14.771 1.00 0.00 O +ATOM 2624 HW1 SOL 874 30.221 21.331 15.541 1.00 0.00 H +ATOM 2625 HW2 SOL 874 30.501 21.171 13.941 1.00 0.00 H +ATOM 2626 OW SOL 875 28.641 26.581 12.381 1.00 0.00 O +ATOM 2627 HW1 SOL 875 29.051 26.261 13.241 1.00 0.00 H +ATOM 2628 HW2 SOL 875 27.681 26.311 12.351 1.00 0.00 H +ATOM 2629 OW SOL 876 19.021 24.061 11.141 1.00 0.00 O +ATOM 2630 HW1 SOL 876 19.871 23.731 10.731 1.00 0.00 H +ATOM 2631 HW2 SOL 876 19.151 24.211 12.121 1.00 0.00 H +ATOM 2632 OW SOL 877 20.511 23.821 17.221 1.00 0.00 O +ATOM 2633 HW1 SOL 877 21.101 23.421 16.521 1.00 0.00 H +ATOM 2634 HW2 SOL 877 19.931 24.531 16.811 1.00 0.00 H +ATOM 2635 OW SOL 878 26.771 24.341 3.250 1.00 0.00 O +ATOM 2636 HW1 SOL 878 26.841 23.451 2.790 1.00 0.00 H +ATOM 2637 HW2 SOL 878 25.831 24.681 3.170 1.00 0.00 H +ATOM 2638 OW SOL 879 25.331 23.261 12.691 1.00 0.00 O +ATOM 2639 HW1 SOL 879 24.991 22.371 12.391 1.00 0.00 H +ATOM 2640 HW2 SOL 879 25.591 23.801 11.891 1.00 0.00 H +ATOM 2641 OW SOL 880 23.351 23.621 1.910 1.00 0.00 O +ATOM 2642 HW1 SOL 880 23.961 24.421 1.950 1.00 0.00 H +ATOM 2643 HW2 SOL 880 22.401 23.931 1.980 1.00 0.00 H +ATOM 2644 OW SOL 881 20.211 29.991 14.661 1.00 0.00 O +ATOM 2645 HW1 SOL 881 20.431 29.381 15.421 1.00 0.00 H +ATOM 2646 HW2 SOL 881 20.311 29.501 13.801 1.00 0.00 H +ATOM 2647 OW SOL 882 0.861 29.211 12.341 1.00 0.00 O +ATOM 2648 HW1 SOL 882 1.101 28.581 11.601 1.00 0.00 H +ATOM 2649 HW2 SOL 882 -0.039 29.611 12.161 1.00 0.00 H +ATOM 2650 OW SOL 883 19.451 31.201 10.221 1.00 0.00 O +ATOM 2651 HW1 SOL 883 19.401 31.191 11.221 1.00 0.00 H +ATOM 2652 HW2 SOL 883 18.621 30.791 9.841 1.00 0.00 H +ATOM 2653 OW SOL 884 27.651 19.481 1.330 1.00 0.00 O +ATOM 2654 HW1 SOL 884 28.161 19.491 0.470 1.00 0.00 H +ATOM 2655 HW2 SOL 884 28.211 19.061 2.040 1.00 0.00 H +ATOM 2656 OW SOL 885 0.191 27.891 6.720 1.00 0.00 O +ATOM 2657 HW1 SOL 885 0.791 27.081 6.740 1.00 0.00 H +ATOM 2658 HW2 SOL 885 0.591 28.581 6.120 1.00 0.00 H +ATOM 2659 OW SOL 886 21.251 21.881 7.200 1.00 0.00 O +ATOM 2660 HW1 SOL 886 20.461 22.391 6.860 1.00 0.00 H +ATOM 2661 HW2 SOL 886 21.161 21.731 8.180 1.00 0.00 H +ATOM 2662 OW SOL 887 26.841 28.641 13.721 1.00 0.00 O +ATOM 2663 HW1 SOL 887 27.241 28.631 12.801 1.00 0.00 H +ATOM 2664 HW2 SOL 887 26.941 29.561 14.121 1.00 0.00 H +ATOM 2665 OW SOL 888 27.781 27.721 2.910 1.00 0.00 O +ATOM 2666 HW1 SOL 888 28.411 28.101 2.230 1.00 0.00 H +ATOM 2667 HW2 SOL 888 28.181 26.891 3.300 1.00 0.00 H +ATOM 2668 OW SOL 889 22.341 0.271 14.901 1.00 0.00 O +ATOM 2669 HW1 SOL 889 22.211 1.201 14.561 1.00 0.00 H +ATOM 2670 HW2 SOL 889 21.501 -0.249 14.771 1.00 0.00 H +ATOM 2671 OW SOL 890 29.011 29.601 6.960 1.00 0.00 O +ATOM 2672 HW1 SOL 890 28.311 29.131 7.500 1.00 0.00 H +ATOM 2673 HW2 SOL 890 29.601 28.921 6.530 1.00 0.00 H +ATOM 2674 OW SOL 891 28.761 20.981 9.711 1.00 0.00 O +ATOM 2675 HW1 SOL 891 28.681 20.621 8.781 1.00 0.00 H +ATOM 2676 HW2 SOL 891 28.741 20.221 10.361 1.00 0.00 H +ATOM 2677 OW SOL 892 19.671 28.751 17.261 1.00 0.00 O +ATOM 2678 HW1 SOL 892 18.901 28.421 17.801 1.00 0.00 H +ATOM 2679 HW2 SOL 892 20.521 28.451 17.681 1.00 0.00 H +ATOM 2680 OW SOL 893 25.341 20.651 14.891 1.00 0.00 O +ATOM 2681 HW1 SOL 893 26.241 20.491 14.491 1.00 0.00 H +ATOM 2682 HW2 SOL 893 25.421 20.701 15.881 1.00 0.00 H +ATOM 2683 OW SOL 894 19.341 20.281 3.180 1.00 0.00 O +ATOM 2684 HW1 SOL 894 19.171 21.111 2.640 1.00 0.00 H +ATOM 2685 HW2 SOL 894 20.241 19.911 2.960 1.00 0.00 H +ATOM 2686 OW SOL 895 24.751 27.041 14.311 1.00 0.00 O +ATOM 2687 HW1 SOL 895 25.311 27.851 14.141 1.00 0.00 H +ATOM 2688 HW2 SOL 895 25.341 26.241 14.341 1.00 0.00 H +ATOM 2689 OW SOL 896 25.781 24.271 17.081 1.00 0.00 O +ATOM 2690 HW1 SOL 896 25.971 24.921 17.821 1.00 0.00 H +ATOM 2691 HW2 SOL 896 26.381 23.471 17.171 1.00 0.00 H +ATOM 2692 OW SOL 897 30.871 21.871 4.490 1.00 0.00 O +ATOM 2693 HW1 SOL 897 31.521 21.131 4.380 1.00 0.00 H +ATOM 2694 HW2 SOL 897 31.071 22.371 5.330 1.00 0.00 H +ATOM 2695 OW SOL 898 24.561 26.071 6.520 1.00 0.00 O +ATOM 2696 HW1 SOL 898 25.061 26.921 6.330 1.00 0.00 H +ATOM 2697 HW2 SOL 898 23.681 26.091 6.040 1.00 0.00 H +ATOM 2698 OW SOL 899 27.211 28.181 8.610 1.00 0.00 O +ATOM 2699 HW1 SOL 899 27.751 27.491 9.090 1.00 0.00 H +ATOM 2700 HW2 SOL 899 26.891 28.871 9.270 1.00 0.00 H +ATOM 2701 OW SOL 900 29.451 28.461 0.870 1.00 0.00 O +ATOM 2702 HW1 SOL 900 29.221 28.991 0.050 1.00 0.00 H +ATOM 2703 HW2 SOL 900 30.261 27.901 0.680 1.00 0.00 H +ATOM 2704 OW SOL 901 19.411 31.021 6.530 1.00 0.00 O +ATOM 2705 HW1 SOL 901 19.401 30.551 7.410 1.00 0.00 H +ATOM 2706 HW2 SOL 901 20.231 30.741 6.020 1.00 0.00 H +ATOM 2707 OW SOL 902 22.901 22.861 5.200 1.00 0.00 O +ATOM 2708 HW1 SOL 902 23.201 22.141 4.580 1.00 0.00 H +ATOM 2709 HW2 SOL 902 22.511 22.461 6.030 1.00 0.00 H +ATOM 2710 OW SOL 903 21.791 24.091 12.801 1.00 0.00 O +ATOM 2711 HW1 SOL 903 22.171 23.501 13.521 1.00 0.00 H +ATOM 2712 HW2 SOL 903 22.191 23.831 11.921 1.00 0.00 H +ATOM 2713 OW SOL 904 1.631 20.761 11.121 1.00 0.00 O +ATOM 2714 HW1 SOL 904 2.151 20.111 11.671 1.00 0.00 H +ATOM 2715 HW2 SOL 904 1.141 21.391 11.731 1.00 0.00 H +ATOM 2716 OW SOL 905 28.631 18.961 11.541 1.00 0.00 O +ATOM 2717 HW1 SOL 905 28.001 18.241 11.231 1.00 0.00 H +ATOM 2718 HW2 SOL 905 29.561 18.601 11.541 1.00 0.00 H +ATOM 2719 OW SOL 906 26.321 0.691 3.010 1.00 0.00 O +ATOM 2720 HW1 SOL 906 25.861 -0.179 3.180 1.00 0.00 H +ATOM 2721 HW2 SOL 906 27.231 0.661 3.420 1.00 0.00 H +ATOM 2722 OW SOL 907 0.911 19.141 1.680 1.00 0.00 O +ATOM 2723 HW1 SOL 907 1.261 18.731 0.840 1.00 0.00 H +ATOM 2724 HW2 SOL 907 0.011 18.761 1.880 1.00 0.00 H +ATOM 2725 OW SOL 908 0.391 23.151 6.910 1.00 0.00 O +ATOM 2726 HW1 SOL 908 -0.199 23.951 6.950 1.00 0.00 H +ATOM 2727 HW2 SOL 908 0.541 22.801 7.840 1.00 0.00 H +ATOM 2728 OW SOL 909 19.011 29.391 3.000 1.00 0.00 O +ATOM 2729 HW1 SOL 909 20.001 29.281 2.910 1.00 0.00 H +ATOM 2730 HW2 SOL 909 18.611 28.531 3.320 1.00 0.00 H +ATOM 2731 OW SOL 910 20.921 24.901 19.751 1.00 0.00 O +ATOM 2732 HW1 SOL 910 19.991 24.881 20.121 1.00 0.00 H +ATOM 2733 HW2 SOL 910 20.931 24.511 18.831 1.00 0.00 H +ATOM 2734 OW SOL 911 20.871 21.371 28.581 1.00 0.00 O +ATOM 2735 HW1 SOL 911 21.221 21.201 29.501 1.00 0.00 H +ATOM 2736 HW2 SOL 911 19.991 20.921 28.461 1.00 0.00 H +ATOM 2737 OW SOL 912 18.811 22.301 25.091 1.00 0.00 O +ATOM 2738 HW1 SOL 912 17.991 22.731 25.481 1.00 0.00 H +ATOM 2739 HW2 SOL 912 18.531 21.571 24.461 1.00 0.00 H +ATOM 2740 OW SOL 913 29.971 25.651 25.791 1.00 0.00 O +ATOM 2741 HW1 SOL 913 30.541 26.431 25.541 1.00 0.00 H +ATOM 2742 HW2 SOL 913 29.371 25.911 26.551 1.00 0.00 H +ATOM 2743 OW SOL 914 26.301 30.061 28.851 1.00 0.00 O +ATOM 2744 HW1 SOL 914 25.521 30.231 29.451 1.00 0.00 H +ATOM 2745 HW2 SOL 914 26.641 30.931 28.491 1.00 0.00 H +ATOM 2746 OW SOL 915 25.471 28.741 25.271 1.00 0.00 O +ATOM 2747 HW1 SOL 915 26.161 28.581 25.971 1.00 0.00 H +ATOM 2748 HW2 SOL 915 24.741 29.311 25.651 1.00 0.00 H +ATOM 2749 OW SOL 916 21.021 29.531 27.481 1.00 0.00 O +ATOM 2750 HW1 SOL 916 21.161 28.691 28.001 1.00 0.00 H +ATOM 2751 HW2 SOL 916 20.471 30.171 28.031 1.00 0.00 H +ATOM 2752 OW SOL 917 24.681 28.261 19.851 1.00 0.00 O +ATOM 2753 HW1 SOL 917 24.751 29.101 19.311 1.00 0.00 H +ATOM 2754 HW2 SOL 917 25.141 28.391 20.731 1.00 0.00 H +ATOM 2755 OW SOL 918 19.841 25.051 24.251 1.00 0.00 O +ATOM 2756 HW1 SOL 918 19.391 24.171 24.421 1.00 0.00 H +ATOM 2757 HW2 SOL 918 19.831 25.591 25.091 1.00 0.00 H +ATOM 2758 OW SOL 919 24.751 1.041 25.881 1.00 0.00 O +ATOM 2759 HW1 SOL 919 24.261 0.171 25.971 1.00 0.00 H +ATOM 2760 HW2 SOL 919 24.521 1.471 25.011 1.00 0.00 H +ATOM 2761 OW SOL 920 26.711 18.661 23.641 1.00 0.00 O +ATOM 2762 HW1 SOL 920 27.111 19.571 23.551 1.00 0.00 H +ATOM 2763 HW2 SOL 920 25.711 18.741 23.701 1.00 0.00 H +ATOM 2764 OW SOL 921 20.591 28.381 0.031 1.00 0.00 O +ATOM 2765 HW1 SOL 921 21.481 27.931 -0.109 1.00 0.00 H +ATOM 2766 HW2 SOL 921 19.861 27.731 -0.159 1.00 0.00 H +ATOM 2767 OW SOL 922 24.601 25.911 21.321 1.00 0.00 O +ATOM 2768 HW1 SOL 922 24.841 26.601 20.641 1.00 0.00 H +ATOM 2769 HW2 SOL 922 23.821 26.241 21.861 1.00 0.00 H +ATOM 2770 OW SOL 923 0.201 22.071 28.061 1.00 0.00 O +ATOM 2771 HW1 SOL 923 -0.659 21.571 27.931 1.00 0.00 H +ATOM 2772 HW2 SOL 923 0.821 21.531 28.621 1.00 0.00 H +ATOM 2773 OW SOL 924 29.031 25.631 22.911 1.00 0.00 O +ATOM 2774 HW1 SOL 924 29.291 25.591 23.871 1.00 0.00 H +ATOM 2775 HW2 SOL 924 28.181 25.121 22.771 1.00 0.00 H +ATOM 2776 OW SOL 925 19.381 26.731 26.511 1.00 0.00 O +ATOM 2777 HW1 SOL 925 20.371 26.611 26.601 1.00 0.00 H +ATOM 2778 HW2 SOL 925 19.141 27.681 26.721 1.00 0.00 H +ATOM 2779 OW SOL 926 27.271 22.101 20.571 1.00 0.00 O +ATOM 2780 HW1 SOL 926 27.861 22.731 20.081 1.00 0.00 H +ATOM 2781 HW2 SOL 926 27.461 21.161 20.281 1.00 0.00 H +ATOM 2782 OW SOL 927 24.121 20.581 27.471 1.00 0.00 O +ATOM 2783 HW1 SOL 927 24.071 20.531 28.471 1.00 0.00 H +ATOM 2784 HW2 SOL 927 24.141 21.541 27.181 1.00 0.00 H +ATOM 2785 OW SOL 928 21.831 28.051 21.041 1.00 0.00 O +ATOM 2786 HW1 SOL 928 22.651 28.441 20.621 1.00 0.00 H +ATOM 2787 HW2 SOL 928 21.561 27.231 20.551 1.00 0.00 H +ATOM 2788 OW SOL 929 22.441 25.621 23.421 1.00 0.00 O +ATOM 2789 HW1 SOL 929 22.891 24.721 23.391 1.00 0.00 H +ATOM 2790 HW2 SOL 929 21.501 25.511 23.751 1.00 0.00 H +ATOM 2791 OW SOL 930 24.761 19.841 19.791 1.00 0.00 O +ATOM 2792 HW1 SOL 930 25.741 19.621 19.861 1.00 0.00 H +ATOM 2793 HW2 SOL 930 24.451 19.671 18.861 1.00 0.00 H +ATOM 2794 OW SOL 931 0.901 24.521 1.721 1.00 0.00 O +ATOM 2795 HW1 SOL 931 1.181 24.091 2.571 1.00 0.00 H +ATOM 2796 HW2 SOL 931 1.151 25.481 1.731 1.00 0.00 H +ATOM 2797 OW SOL 932 27.841 23.651 27.611 1.00 0.00 O +ATOM 2798 HW1 SOL 932 27.591 23.561 26.651 1.00 0.00 H +ATOM 2799 HW2 SOL 932 28.321 22.831 27.921 1.00 0.00 H +ATOM 2800 OW SOL 933 24.011 19.261 23.741 1.00 0.00 O +ATOM 2801 HW1 SOL 933 23.201 19.271 24.321 1.00 0.00 H +ATOM 2802 HW2 SOL 933 24.041 20.091 23.191 1.00 0.00 H +ATOM 2803 OW SOL 934 21.591 18.971 20.331 1.00 0.00 O +ATOM 2804 HW1 SOL 934 22.081 19.811 20.121 1.00 0.00 H +ATOM 2805 HW2 SOL 934 22.211 18.321 20.781 1.00 0.00 H +ATOM 2806 OW SOL 935 27.971 20.981 23.421 1.00 0.00 O +ATOM 2807 HW1 SOL 935 27.491 21.391 22.641 1.00 0.00 H +ATOM 2808 HW2 SOL 935 28.961 20.961 23.231 1.00 0.00 H +ATOM 2809 OW SOL 936 23.211 30.141 26.031 1.00 0.00 O +ATOM 2810 HW1 SOL 936 22.501 29.871 26.681 1.00 0.00 H +ATOM 2811 HW2 SOL 936 22.951 29.861 25.101 1.00 0.00 H +ATOM 2812 OW SOL 937 28.941 24.111 18.781 1.00 0.00 O +ATOM 2813 HW1 SOL 937 28.531 24.931 18.391 1.00 0.00 H +ATOM 2814 HW2 SOL 937 29.581 24.371 19.511 1.00 0.00 H +ATOM 2815 OW SOL 938 27.281 23.161 25.041 1.00 0.00 O +ATOM 2816 HW1 SOL 938 26.961 23.881 24.421 1.00 0.00 H +ATOM 2817 HW2 SOL 938 27.521 22.351 24.511 1.00 0.00 H +ATOM 2818 OW SOL 939 28.791 19.011 26.151 1.00 0.00 O +ATOM 2819 HW1 SOL 939 28.071 19.061 25.461 1.00 0.00 H +ATOM 2820 HW2 SOL 939 28.551 18.321 26.841 1.00 0.00 H +ATOM 2821 OW SOL 940 1.291 24.371 19.401 1.00 0.00 O +ATOM 2822 HW1 SOL 940 0.751 24.161 20.211 1.00 0.00 H +ATOM 2823 HW2 SOL 940 2.201 23.961 19.491 1.00 0.00 H +ATOM 2824 OW SOL 941 23.891 21.181 21.901 1.00 0.00 O +ATOM 2825 HW1 SOL 941 24.161 20.591 21.151 1.00 0.00 H +ATOM 2826 HW2 SOL 941 23.891 22.131 21.591 1.00 0.00 H +ATOM 2827 OW SOL 942 25.671 29.121 22.301 1.00 0.00 O +ATOM 2828 HW1 SOL 942 25.531 29.191 23.291 1.00 0.00 H +ATOM 2829 HW2 SOL 942 26.511 28.611 22.121 1.00 0.00 H +ATOM 2830 OW SOL 943 22.721 26.751 31.131 1.00 0.00 O +ATOM 2831 HW1 SOL 943 23.581 26.871 31.631 1.00 0.00 H +ATOM 2832 HW2 SOL 943 22.301 25.881 31.401 1.00 0.00 H +ATOM 2833 OW SOL 944 0.131 22.481 0.011 1.00 0.00 O +ATOM 2834 HW1 SOL 944 0.341 23.221 0.651 1.00 0.00 H +ATOM 2835 HW2 SOL 944 -0.759 22.651 -0.419 1.00 0.00 H +ATOM 2836 OW SOL 945 22.291 29.621 23.631 1.00 0.00 O +ATOM 2837 HW1 SOL 945 22.221 30.451 23.071 1.00 0.00 H +ATOM 2838 HW2 SOL 945 22.331 28.821 23.031 1.00 0.00 H +ATOM 2839 OW SOL 946 24.281 23.991 27.271 1.00 0.00 O +ATOM 2840 HW1 SOL 946 24.401 24.651 26.531 1.00 0.00 H +ATOM 2841 HW2 SOL 946 24.741 24.331 28.101 1.00 0.00 H +ATOM 2842 OW SOL 947 24.351 27.321 28.911 1.00 0.00 O +ATOM 2843 HW1 SOL 947 24.791 28.211 28.821 1.00 0.00 H +ATOM 2844 HW2 SOL 947 23.721 27.321 29.681 1.00 0.00 H +ATOM 2845 OW SOL 948 0.991 27.241 29.071 1.00 0.00 O +ATOM 2846 HW1 SOL 948 0.241 27.241 28.411 1.00 0.00 H +ATOM 2847 HW2 SOL 948 1.361 26.321 29.161 1.00 0.00 H +ATOM 2848 OW SOL 949 30.711 23.871 21.371 1.00 0.00 O +ATOM 2849 HW1 SOL 949 30.841 23.031 21.911 1.00 0.00 H +ATOM 2850 HW2 SOL 949 30.421 24.611 21.971 1.00 0.00 H +ATOM 2851 OW SOL 950 21.691 20.751 30.931 1.00 0.00 O +ATOM 2852 HW1 SOL 950 21.461 21.121 31.831 1.00 0.00 H +ATOM 2853 HW2 SOL 950 21.391 19.801 30.871 1.00 0.00 H +ATOM 2854 OW SOL 951 18.991 0.491 0.211 1.00 0.00 O +ATOM 2855 HW1 SOL 951 19.521 0.001 0.891 1.00 0.00 H +ATOM 2856 HW2 SOL 951 19.211 1.471 0.261 1.00 0.00 H +ATOM 2857 OW SOL 952 25.941 24.961 29.261 1.00 0.00 O +ATOM 2858 HW1 SOL 952 26.531 24.701 28.501 1.00 0.00 H +ATOM 2859 HW2 SOL 952 25.661 25.921 29.151 1.00 0.00 H +ATOM 2860 OW SOL 953 21.691 19.251 24.801 1.00 0.00 O +ATOM 2861 HW1 SOL 953 21.581 20.191 25.131 1.00 0.00 H +ATOM 2862 HW2 SOL 953 21.641 18.621 25.571 1.00 0.00 H +ATOM 2863 OW SOL 954 28.851 26.281 28.281 1.00 0.00 O +ATOM 2864 HW1 SOL 954 29.001 26.491 29.241 1.00 0.00 H +ATOM 2865 HW2 SOL 954 28.551 25.331 28.191 1.00 0.00 H +ATOM 2866 OW SOL 955 0.421 27.001 19.041 1.00 0.00 O +ATOM 2867 HW1 SOL 955 0.761 26.071 19.191 1.00 0.00 H +ATOM 2868 HW2 SOL 955 0.601 27.271 18.091 1.00 0.00 H +ATOM 2869 OW SOL 956 21.811 26.721 28.111 1.00 0.00 O +ATOM 2870 HW1 SOL 956 22.741 27.081 28.161 1.00 0.00 H +ATOM 2871 HW2 SOL 956 21.751 25.871 28.631 1.00 0.00 H +ATOM 2872 OW SOL 957 22.011 23.711 28.681 1.00 0.00 O +ATOM 2873 HW1 SOL 957 21.491 22.881 28.511 1.00 0.00 H +ATOM 2874 HW2 SOL 957 22.781 23.761 28.041 1.00 0.00 H +ATOM 2875 OW SOL 958 28.641 26.581 31.001 1.00 0.00 O +ATOM 2876 HW1 SOL 958 29.051 26.261 31.861 1.00 0.00 H +ATOM 2877 HW2 SOL 958 27.681 26.311 30.971 1.00 0.00 H +ATOM 2878 OW SOL 959 19.021 24.061 29.761 1.00 0.00 O +ATOM 2879 HW1 SOL 959 19.871 23.731 29.351 1.00 0.00 H +ATOM 2880 HW2 SOL 959 19.151 24.211 30.741 1.00 0.00 H +ATOM 2881 OW SOL 960 26.771 24.341 21.871 1.00 0.00 O +ATOM 2882 HW1 SOL 960 26.841 23.451 21.411 1.00 0.00 H +ATOM 2883 HW2 SOL 960 25.831 24.681 21.791 1.00 0.00 H +ATOM 2884 OW SOL 961 25.331 23.261 0.081 1.00 0.00 O +ATOM 2885 HW1 SOL 961 24.991 22.371 -0.219 1.00 0.00 H +ATOM 2886 HW2 SOL 961 25.591 23.801 -0.719 1.00 0.00 H +ATOM 2887 OW SOL 962 23.351 23.621 20.531 1.00 0.00 O +ATOM 2888 HW1 SOL 962 23.961 24.421 20.571 1.00 0.00 H +ATOM 2889 HW2 SOL 962 22.401 23.931 20.601 1.00 0.00 H +ATOM 2890 OW SOL 963 0.861 29.211 30.961 1.00 0.00 O +ATOM 2891 HW1 SOL 963 1.101 28.581 30.221 1.00 0.00 H +ATOM 2892 HW2 SOL 963 -0.039 29.611 30.781 1.00 0.00 H +ATOM 2893 OW SOL 964 19.451 31.201 28.841 1.00 0.00 O +ATOM 2894 HW1 SOL 964 19.401 31.191 29.841 1.00 0.00 H +ATOM 2895 HW2 SOL 964 18.621 30.791 28.461 1.00 0.00 H +ATOM 2896 OW SOL 965 0.191 27.891 25.341 1.00 0.00 O +ATOM 2897 HW1 SOL 965 0.791 27.081 25.361 1.00 0.00 H +ATOM 2898 HW2 SOL 965 0.591 28.581 24.741 1.00 0.00 H +ATOM 2899 OW SOL 966 21.251 21.881 25.821 1.00 0.00 O +ATOM 2900 HW1 SOL 966 20.461 22.391 25.481 1.00 0.00 H +ATOM 2901 HW2 SOL 966 21.161 21.731 26.801 1.00 0.00 H +ATOM 2902 OW SOL 967 26.841 28.641 1.111 1.00 0.00 O +ATOM 2903 HW1 SOL 967 27.241 28.631 0.191 1.00 0.00 H +ATOM 2904 HW2 SOL 967 26.941 29.561 1.511 1.00 0.00 H +ATOM 2905 OW SOL 968 27.781 27.721 21.531 1.00 0.00 O +ATOM 2906 HW1 SOL 968 28.411 28.101 20.851 1.00 0.00 H +ATOM 2907 HW2 SOL 968 28.181 26.891 21.921 1.00 0.00 H +ATOM 2908 OW SOL 969 29.011 29.601 25.581 1.00 0.00 O +ATOM 2909 HW1 SOL 969 28.311 29.131 26.121 1.00 0.00 H +ATOM 2910 HW2 SOL 969 29.601 28.921 25.151 1.00 0.00 H +ATOM 2911 OW SOL 970 28.761 20.981 28.331 1.00 0.00 O +ATOM 2912 HW1 SOL 970 28.681 20.621 27.401 1.00 0.00 H +ATOM 2913 HW2 SOL 970 28.741 20.221 28.981 1.00 0.00 H +ATOM 2914 OW SOL 971 19.371 22.071 18.951 1.00 0.00 O +ATOM 2915 HW1 SOL 971 18.451 21.791 18.661 1.00 0.00 H +ATOM 2916 HW2 SOL 971 19.681 22.841 18.391 1.00 0.00 H +ATOM 2917 OW SOL 972 19.341 20.281 21.801 1.00 0.00 O +ATOM 2918 HW1 SOL 972 19.171 21.111 21.261 1.00 0.00 H +ATOM 2919 HW2 SOL 972 20.241 19.911 21.581 1.00 0.00 H +ATOM 2920 OW SOL 973 30.871 21.871 23.111 1.00 0.00 O +ATOM 2921 HW1 SOL 973 31.521 21.131 23.001 1.00 0.00 H +ATOM 2922 HW2 SOL 973 31.071 22.371 23.951 1.00 0.00 H +ATOM 2923 OW SOL 974 24.561 26.071 25.141 1.00 0.00 O +ATOM 2924 HW1 SOL 974 25.061 26.921 24.951 1.00 0.00 H +ATOM 2925 HW2 SOL 974 23.681 26.091 24.661 1.00 0.00 H +ATOM 2926 OW SOL 975 27.211 28.181 27.231 1.00 0.00 O +ATOM 2927 HW1 SOL 975 27.751 27.491 27.711 1.00 0.00 H +ATOM 2928 HW2 SOL 975 26.891 28.871 27.891 1.00 0.00 H +ATOM 2929 OW SOL 976 29.451 28.461 19.491 1.00 0.00 O +ATOM 2930 HW1 SOL 976 29.221 28.991 18.671 1.00 0.00 H +ATOM 2931 HW2 SOL 976 30.261 27.901 19.301 1.00 0.00 H +ATOM 2932 OW SOL 977 19.411 31.021 25.151 1.00 0.00 O +ATOM 2933 HW1 SOL 977 19.401 30.551 26.031 1.00 0.00 H +ATOM 2934 HW2 SOL 977 20.231 30.741 24.641 1.00 0.00 H +ATOM 2935 OW SOL 978 22.901 22.861 23.821 1.00 0.00 O +ATOM 2936 HW1 SOL 978 23.201 22.141 23.201 1.00 0.00 H +ATOM 2937 HW2 SOL 978 22.511 22.461 24.651 1.00 0.00 H +ATOM 2938 OW SOL 979 1.631 20.761 29.741 1.00 0.00 O +ATOM 2939 HW1 SOL 979 2.151 20.111 30.291 1.00 0.00 H +ATOM 2940 HW2 SOL 979 1.141 21.391 30.351 1.00 0.00 H +ATOM 2941 OW SOL 980 28.631 18.961 30.161 1.00 0.00 O +ATOM 2942 HW1 SOL 980 28.001 18.241 29.851 1.00 0.00 H +ATOM 2943 HW2 SOL 980 29.561 18.601 30.161 1.00 0.00 H +ATOM 2944 OW SOL 981 26.321 0.691 21.631 1.00 0.00 O +ATOM 2945 HW1 SOL 981 25.861 -0.179 21.801 1.00 0.00 H +ATOM 2946 HW2 SOL 981 27.231 0.661 22.041 1.00 0.00 H +ATOM 2947 OW SOL 982 0.911 19.141 20.301 1.00 0.00 O +ATOM 2948 HW1 SOL 982 1.261 18.731 19.461 1.00 0.00 H +ATOM 2949 HW2 SOL 982 0.011 18.761 20.501 1.00 0.00 H +ATOM 2950 OW SOL 983 0.391 23.151 25.531 1.00 0.00 O +ATOM 2951 HW1 SOL 983 -0.199 23.951 25.571 1.00 0.00 H +ATOM 2952 HW2 SOL 983 0.541 22.801 26.461 1.00 0.00 H +ATOM 2953 OW SOL 984 19.011 29.391 21.621 1.00 0.00 O +ATOM 2954 HW1 SOL 984 20.001 29.281 21.531 1.00 0.00 H +ATOM 2955 HW2 SOL 984 18.611 28.531 21.941 1.00 0.00 H +TER +ENDMDL diff --git a/examples/latte_interface/scf_energy_forces/input.in b/examples/latte_interface/scf_energy_forces/input.in new file mode 100644 index 00000000..ed6f495f --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/input.in @@ -0,0 +1,25 @@ +#Input file for SEDACS + +Verbosity= True +Threshold= 1.0E-7 +#CoordsFile= coords_1299.pdb +#CoordsFile= algo.xyz +#CoordsFile= coords_2955.pdb +CoordsFile= coords_100.pdb +#CoordsFile= water_128.xyz +GraphThreshold= 0.01 +MaxDeg= 500 #Max graph degree +Rcut= 3.0 #Radius cutoff +PartitionType= Metis +#PartitionType= Regular +#PartitionType= MinCut +NumParts= 1 +SCFTol= 1.0E-6 +Overlap= True +ElectronicTemperature= 1000 +MuCalculationType= #FromParts, Dynamical, None +Orbitals= {"H":1,"O":4} #This has to be know for each engine +NumAdaptiveIter= 100 #Number of graph adaptive iterations +Engine= {"Name":"LATTE","InterfaceType":"Module","Path":"/home/cnegre/sedacs-Qi/proxies/python/","Executable":"/home/cnegre/","RhoSolverMethod":"Diag","Accelerator":"No","AcceleratorPath":"/home/finkeljo/vescratch/sedacs-gpmdsp2/src/sedacs/gpu/nvda"} #The name of the external code +#Engine= {"Name":"ProxyAFortran","InterfaceType":"Module","Path":"/home/cnegre/sedacs-Qi/proxies/fortran/","Executable":"/home/cnegre/"} #The name of the external code + diff --git a/examples/latte_interface/scf_energy_forces/latte.in b/examples/latte_interface/scf_energy_forces/latte.in new file mode 100644 index 00000000..6e387e42 --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/latte.in @@ -0,0 +1,56 @@ + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + NORECS= 1 + PARAMPATH= '../../../parameters/latte/TBparam/' + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 1 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 0 + XBODISON= 0 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + VERBOSE= 3 + DOKERNEL= F + KBT= 0.086 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= -1 +} + +MIXER{ + Verbose= 10 +} + diff --git a/examples/latte_interface/scf_energy_forces/main.py b/examples/latte_interface/scf_energy_forces/main.py new file mode 100644 index 00000000..8aa7460a --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/main.py @@ -0,0 +1,47 @@ +""" +main.py +==================================== +Main sedacs prototype driver to perform a +graph-based addaptive construction of the density +matrix together with a full self-consistent charge +optimization, followed by single-point calculation +of the energy and forces. + +""" + +import sys + +import numpy as np +from sedacs.driver.graph_adaptive_scf import get_adaptiveSCFDM +from sedacs.driver.graph_adaptive_sp_energy_forces import get_adaptive_sp_energy_forces +from sedacs.driver.init import get_args, init +from sedacs.charges import get_charges +import sedacs.globals as gl + + +# Pass arguments from command line +args = get_args() + +# Initialize sedacs + +np.set_printoptions(threshold=sys.maxsize) + +# Initialize sdc parameters +sdc, eng, comm, rank, numranks, sy, hindex, graphNL, nl, nlTrX, nlTrY, nlTrZ = init( + args +) + +sdc.verb = True + +# Perform a graph-adaptive calculation of the density matrix through SCF cycles +mu = 0.0 +graphDH, sy.charges, mu, parts, subSysOnRank = get_adaptiveSCFDM( + sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu +) +# Perform a single-point graph-adaptive calculation of the energy and forces +graphDH, sy.charges, energy, forces, mu, parts, subSysOnRank = get_adaptive_sp_energy_forces( + sdc, eng, comm, rank, numranks, sy, hindex, graphDH, mu +) + +print("total energy:", energy) +print("forces:", forces[0]) diff --git a/examples/latte_interface/scf_energy_forces/vars b/examples/latte_interface/scf_energy_forces/vars new file mode 100644 index 00000000..19f6f3f4 --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/vars @@ -0,0 +1,20 @@ +#!/bin/bash +THIS_PATH=`pwd` +export PYTHONPATH="" +MOD_PATH1=$THIS_PATH/../../../src/ +MOD_PATH2=$THIS_PATH/../../../src/sedacs/driver +PROXYA_FORTRAN_PATH=$THIS_PATH/../../../proxies/fortran/build/ +PROXYA_PYTHON_FILES=$THIS_PATH/../../../proxies/python/ +PROXYA_PYTHON_FOLDER=$THIS_PATH/../../../ +PROGRESS_PATH=$HOME/qmd-progress/install/lib64/ +BML_PATH=$HOME/bml/install/lib64/ +export PROXYA_FORTRAN_PATH=$PROXYA_FORTRAN_PATH +export PROXYA_PYTHON_PATH=$PROXYA_PYTHON_PATH +export PYTHONPATH=$PYTHONPATH:$MOD_PATH1:$MOD_PATH2:$PROGRESS_PATH:$BML_PATH:$PROXYA_PYTHON_FOLDER:$PROXYA_PYTHON_FILES:$PROXYA_FORTRAN_PATH +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$PROGRESS_PATH:$BML_PATH +export PYTHONWARNINGS="ignore:Unverified HTTPS request" + +GPU_PATH=$THIS_PATH/../../../src/sedacs/gpu +echo $GPU_PATH +export PYTHONPATH=$PYTHONPATH:$GPU_PATH + diff --git a/examples/latte_interface/scf_energy_forces/water_128.xyz b/examples/latte_interface/scf_energy_forces/water_128.xyz new file mode 100644 index 00000000..ddf850a9 --- /dev/null +++ b/examples/latte_interface/scf_energy_forces/water_128.xyz @@ -0,0 +1,386 @@ +384 +Lattice="15.66 0.0 0.0 0.0 15.66 0.0 0.0 0.0 15.66" +H 1.4821741580963135 14.427353858947754 2.953700065612793 +O 1.6885966062545776 15.210265159606934 2.3970494270324707 +H 2.3674094676971436 14.887577056884766 1.7750413417816162 +H 1.725602626800537 1.2087194919586182 10.28447151184082 +O 1.457163691520691 0.2813889980316162 10.563945770263672 +H 1.375484585762024 0.24449187517166138 11.546887397766113 +H 12.558568954467773 14.682812690734863 9.085963249206543 +O 13.374778747558594 15.202472686767578 8.868748664855957 +H 14.192708969116211 14.738236427307129 9.219833374023438 +H 6.220971584320068 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4.487730026245117 3.5564870834350586 diff --git a/parameters/latte/TBparam/2016_parameters_previous_version/bondints.nonortho b/parameters/latte/TBparam/2016_parameters_previous_version/bondints.nonortho new file mode 100644 index 00000000..8c1eee76 --- /dev/null +++ b/parameters/latte/TBparam/2016_parameters_previous_version/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 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b/parameters/latte/TBparam/2016_parameters_previous_version/ppots.nonortho new file mode 100644 index 00000000..1b9b66c0 --- /dev/null +++ b/parameters/latte/TBparam/2016_parameters_previous_version/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 +C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 +C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 +H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 +N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 +N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 +O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 +O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 diff --git a/parameters/latte/TBparam/JCTC-2017.params/bondints.nonortho b/parameters/latte/TBparam/JCTC-2017.params/bondints.nonortho new file mode 100644 index 00000000..f032b13a --- /dev/null +++ b/parameters/latte/TBparam/JCTC-2017.params/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +E1 E2 Kind H0 B1 B2 B3 B4 R0 R1 Rcut H0 B1 B2 B3 B4 R0 R1 Rcut + N O sss -9.360078 -1.293118 -0.379415 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 + N O sps 10.309052 -0.981652 -0.828497 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 + O N sps 10.723048 -0.454312 -0.916563 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 + N O pps 9.259131 -0.734112 -1.023762 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 + N O ppp -4.532623 -1.999631 -0.286275 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 + C N sss -7.409712 -1.940942 -0.219762 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 + C N sps 7.501761 -1.211169 -0.373905 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 + N C sps 8.697591 -1.267240 -0.178484 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 + C N pps 6.954600 -1.188456 -0.808043 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 + C N ppp -2.921605 -2.203548 -0.409424 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 + C O sss -13.986685 -1.931973 -0.432011 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 + C O sps 10.718738 -1.389459 -0.182128 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 + O C sps 14.194791 -1.371650 -0.248285 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 + C O pps 8.622023 -0.557144 -0.938551 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 + C O ppp -5.327397 -2.190160 -0.089303 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 + N N sss -7.165811 -2.348869 -0.541905 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 + N N sps 8.212268 -1.499123 -0.526440 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 + N N pps 7.102331 -1.252366 -0.552533 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 + N N ppp -2.828938 -2.376886 -0.560898 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 + O O sss -14.387756 -2.244278 -1.645605 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 + O O sps 13.699127 -1.602358 -0.114474 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 + O O pps 9.235469 -1.131474 -0.924535 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 + O O ppp -4.526526 -2.487174 -0.201464 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 + H O sss -12.189103 -1.800097 -0.325933 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 + H O sps 9.518733 -1.333235 -0.393710 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 + H N sss -12.631030 -1.585597 -0.250969 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 + H N sps 9.837852 -1.234850 -0.324283 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 + C C sss -9.197237 -1.607050 -0.535057 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 + C C sps 8.562436 -0.980182 -0.646929 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 + C C pps 6.614756 -0.528591 -0.951460 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 + C C ppp -3.678302 -1.881668 -0.255951 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 + H C sss -9.235812 -1.372683 -0.408433 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 + H C sps 8.104851 -0.936099 -0.626219 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 + H H sss -9.400000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 diff --git a/parameters/latte/TBparam/JCTC-2017.params/ppots.nonortho b/parameters/latte/TBparam/JCTC-2017.params/ppots.nonortho new file mode 100644 index 00000000..e88b4c98 --- /dev/null +++ b/parameters/latte/TBparam/JCTC-2017.params/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +E1 E2 A0 A1 A2 A3 A4 R0 X C R1 Rcut + N O 14.005908 19.769009 -46.607006 38.399015 -12.656658 0.000000 0.000000 0.000000 1.600000 1.700000 + C N 98.283078 10.289077 -27.709052 22.099235 -6.7964620 0.000000 0.000000 0.000000 1.600000 1.700000 + N N 40.335850 14.958977 -36.644093 29.219613 -8.9187830 0.000000 0.000000 0.000000 1.600000 1.700000 + C O 0.916287 30.115416 -59.612502 45.114207 -13.200384 0.000000 0.000000 0.000000 1.500000 1.600000 + N H 0.664002 28.086622 -63.415978 53.301425 -17.343446 0.000000 0.000000 0.000000 1.300000 1.400000 + O O 11.833452 19.281518 -45.763767 37.924165 -12.006535 0.000000 0.000000 0.000000 1.500000 1.600000 + O H 0.484351 33.176296 -81.154354 74.931992 -26.796460 0.000000 0.000000 0.000000 1.200000 1.300000 + C H 1.094168 28.606497 -71.558353 65.967464 -23.372892 0.000000 0.000000 0.000000 1.200000 1.300000 + C C 3.927770 24.439989 -51.156433 39.032536 -11.321277 0.000000 0.000000 0.000000 1.600000 1.700000 + H H 8.194700 16.371100 -75.246500 106.703000 -59.105700 0.000000 0.000000 0.000000 0.800000 0.900000 diff --git a/parameters/latte/TBparam/README.md b/parameters/latte/TBparam/README.md new file mode 100644 index 00000000..f500a60c --- /dev/null +++ b/parameters/latte/TBparam/README.md @@ -0,0 +1,8 @@ +LATTE TB PARAMETERS +=================== + +This folder contains the most recently (September 2017) updated TB +parameter for the LATTE code. Please cite: + + +We keep the previous (2016) version in case they are needed. diff --git a/parameters/latte/TBparam/bondints.nonortho b/parameters/latte/TBparam/bondints.nonortho new file mode 100644 index 00000000..5a4554b3 --- /dev/null +++ b/parameters/latte/TBparam/bondints.nonortho @@ -0,0 +1,41 @@ +Noints= 39 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -9.360078 -1.293118 -0.379415 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 10.309052 -0.981652 -0.828497 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 10.723048 -0.454312 -0.916563 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.259131 -0.734112 -1.023762 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.532623 -1.999631 -0.286275 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C N sss -7.409712 -1.940942 -0.219762 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.501761 -1.211169 -0.373905 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 8.697591 -1.267240 -0.178484 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.954600 -1.188456 -0.808043 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.921605 -2.203548 -0.409424 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C O sss -13.986685 -1.931973 -0.432011 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 10.718738 -1.389459 -0.182128 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.194791 -1.371650 -0.248285 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 8.622023 -0.557144 -0.938551 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.327397 -2.190160 -0.089303 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +N N sss -7.165811 -2.348869 -0.541905 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.212268 -1.499123 -0.526440 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.102331 -1.252366 -0.552533 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.828938 -2.376886 -0.560898 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +O O sss -14.387756 -2.244278 -1.645605 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.699127 -1.602358 -0.114474 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.235469 -1.131474 -0.924535 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.526526 -2.487174 -0.201464 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.189103 -1.800097 -0.325933 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.518733 -1.333235 -0.393710 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +H N sss -12.631030 -1.585597 -0.250969 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.837852 -1.234850 -0.324283 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 +C C sss -9.197237 -1.607050 -0.535057 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.562436 -0.980182 -0.646929 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.614756 -0.528591 -0.951460 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.678302 -1.881668 -0.255951 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.235812 -1.372683 -0.408433 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.104851 -0.936099 -0.626219 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.400000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +W W sss -2.63332044 -0.71100562 -0.27081645 0.03306840 -0.00393097 2.73 6.00 7.00 0.28895119 -0.91180491 -0.22236240 0.00062879 0.00223537 2.73 6.00 7.00 +W W sds 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1.600000 1.700000 +N O 14.005908 19.769009 -46.607006 38.399015 -12.656658 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 98.283078 10.289077 -27.709052 22.099235 -6.796462 0.000000 0.000000 0.000000 1.600000 1.700000 +N N 40.335850 14.958977 -36.644093 29.219613 -8.918783 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.916287 30.115416 -59.612502 45.114207 -13.200384 0.000000 0.000000 0.000000 1.500000 1.600000 +O O 11.833452 19.281518 -45.763767 37.924165 -12.006535 0.000000 0.000000 0.000000 1.500000 1.600000 +N H 0.664002 28.086622 -63.415978 53.301425 -17.343446 0.000000 0.000000 0.000000 1.300000 1.400000 +O H 0.484351 33.176296 -81.154354 74.931992 -26.796460 0.000000 0.000000 0.000000 1.200000 1.300000 +C H 1.094168 28.606497 -71.558353 65.967464 -23.372892 0.000000 0.000000 0.000000 1.200000 1.300000 +H H 8.194700 16.371100 -75.246500 106.703000 -59.105700 0.000000 0.000000 0.000000 0.800000 0.900000 diff --git a/src/sedacs/charges.py b/src/sedacs/charges.py index 537380d9..edca84f0 100644 --- a/src/sedacs/charges.py +++ b/src/sedacs/charges.py @@ -1,74 +1,116 @@ -"""Charges +""" +charges.py +==================================== Some functions to compute charges So far: Initital "get_charges" and "collect_charges" -for nonorthogonal TB" +for nonorthogonal TB """ import numpy as np -from sedacs.message import * - -__all__ = ["get_charges","collect_charges"] - -##Get charges for every atom -# @brief This function will return the point Milliken populations -# for every atom in the system. -# @todo Move this to the proxy code -# @param rho Density matrix -# @param znuc Number of valence electrons for every atom type. -# @param types Type index for every atom in the system. -# @param part Atom indices within the part (only cores). -# @param hindex Begining and ending of every index for atomic orbital block. -# Atom i will have its orbitals indexed in between (hindex[i],hindex[i+1]) -# @param over Overlap matrix -# @param verb Verbosity level -# -def get_charges(rho,znuc,types,part,hindex,over=None,verb=False): +from sedacs.message import * + +__all__ = ["get_charges", "collect_charges"] + + +def get_charges(rho, znuc, types, part, hindex, over=None, verb=False): + """ + This function will return the point Mulliken populations + for every atom in the system. + + Parameters + ---------- + rho : 2D numpy array + A 2D numpy array containing the elements of the Density matrix. + znuc : int + Number of valence electrons for every atom type. + types : list of int + Type index for every atom in the system. + part : list + Atom indices within the part (only cores). + hindex : list + Begining and ending of every index for atomic orbital block. + Atom i will have its orbitals indexed in between (hindex[i],hindex[i+1]) + over : 2D numpy array + A 2D numpy array containing the elements of the Overlap matrix. + verb : bool, optional + If set to True information is printed. + + Returns + ------- + 1D numpy array + A vector containing the Mulliken charges is returned. + + Notes + ----- + A vectorized version of this routine is needed. + """ ncores = len(part) - if(verb): - status_at("get_charges","Getting charges from density matrix") + if verb: + status_at("get_charges", "Getting charges from density matrix") fullDiag = np.diag(rho) charges = np.zeros((ncores)) nel = sum(znuc[types[:]]) trRho = 0.0 - if(over is None): - for i in range(ncores): - for ii in range(hindex[i],hindex[i+1]): + if over is None: + for i in range(ncores): + for ii in range(hindex[i], hindex[i + 1]): charges[i] = charges[i] + fullDiag[ii] - charges[i] = 2.0*charges[i] - znuc[types[i]] - else: #S x D - aux = np.dot(over,rho) + charges[i] = 2.0 * charges[i] - znuc[types[i]] + else: # S x D + aux = np.dot(over, rho) fullDiag = np.diag(aux) for i in range(ncores): charges[i] = 0.0 - for ii in range(hindex[i],hindex[i+1]): + for ii in range(hindex[i], hindex[i + 1]): charges[i] = charges[i] + fullDiag[ii] trRho = trRho + fullDiag[ii] - charges[i] = 2.0*charges[i] - znuc[types[i]] - if(verb): + charges[i] = 2.0 * charges[i] - znuc[types[i]] + if verb: msg = "Total Charge for part= " + str(sum(charges)) - status_at("get_charges",msg) + status_at("get_charges", msg) return charges -## Collect charges at the current rank -# @param chargesOnRank Full charge vetor on every rank. -# @param charges Charges to be collected. -# @param part list of atom indices in the part. -# @param nats Number of total atoms on the rank -# -def collect_charges(chargesOnRank,charges,part,nats,verb=False): - if(verb): - status_at("collect_charges","Collecting charges") - - if(chargesOnRank is None): + +def collect_charges(chargesOnRank, charges, part, nats, verb=False): + """ + Collects the charges from multiple system parts at a given MPI rank + + Given a vector representing the charges of a particular subsystem, + denoted as charges, the values will be appropriately mapped to + the charge vector that corresponds to the entire system, referred to as + ``chargesOnRank``, by utilizing the information within the vector denoted as + part. + + Parameters + ---------- + chargesOnRank : 1D numpy array + Full charge vetor on every rank. + charges : 1D numpy array + Charges to be collected. + part : list + List of atom indices in the part. + nats : int + Number of total atoms in the system. + verb : bool, optional + If set to True information is printed. + + Returns + ------- + 1D numpy array + Returns the same vector chargesOnRank with the + added charges of the part + """ + if verb: + status_at("collect_charges", "Collecting charges") + + if chargesOnRank is None: chargesOnRank = np.zeros((nats)) for i in range(len(part)): chargesOnRank[part[i]] = charges[i] return chargesOnRank - - diff --git a/src/sedacs/chemical_potential.py b/src/sedacs/chemical_potential.py index d5446bd7..c64a4c47 100644 --- a/src/sedacs/chemical_potential.py +++ b/src/sedacs/chemical_potential.py @@ -1,53 +1,164 @@ +""" +chemical_potential.py +==================================== +Chemical potential. This module will handle functions +related to the computation of chemical potential or Fermi +Dirac distribution. + +""" + import numpy as np -import sys -import scipy.linalg as sp -import torch -kb = 8.61739e-5 # eV/K, kB = 6.33366256e-6 Ry/K, kB = 3.166811429e-6 Ha/K, #kB = 3.166811429e-6 #Ha/K -def fermi_dirac(mu0, energy, T): - ''' - get fermi occupations - ''' - if len(energy) == 2: # open shell - return 1/(1 + np.exp((energy - np.expand_dims(mu0, axis=1))/(kb*T))) - else: - return 1/(1 + np.exp((energy - mu0)/(kb*T))) +__all__ = [ + "get_mu", + "fermi_dirac", +] -def d_fermi_dirac_d_mu(mu0, energy, T): - ''' - derivative of fermi_diract occs - ''' - if len(energy) == 2: # open shell - expo1 = (np.exp((energy - np.expand_dims(mu0, axis=1))/(kb*T))) - else: # closed shell - expo1 = (np.exp((energy - mu0)/(kb*T))) - #f = 1/(1 + np.exp((energy - mu0)/(kb*T))) - return (1/(kb*T)) * expo1 / ((1 + expo1))**2 - -def get_mu(mu0, dVals, eVals, T, Nocc): - print('\nCalculating mu0:') + +## Fermi-Dirac function +# @brief Get the Fermi-Dirac distribution probabilities given a set +# of energy values +# @param mu Chemical potential +# @param energy Energy value/s +# @param etemp Electronic temperature [K] +# @param kB Boltzman constant (default is in eV/K) +# +def fermi_dirac(mu, energy, temp, kB=8.61739e-5): ''' - x_n+1 = x_n - a*f(x_n)/f`(x_n) + Get Fermi probability distributions (values are between 0 and 1) ''' + fermi = np.where((energy - mu)/(kB*temp) < 100, 1/(1 + np.exp((energy - mu)/(kB*temp))), 0.0) + + return fermi + + +## Comput the chemical potential +# @brief Get the chemical potential from a set of eigenvalues and their weights +# coputed from a partial trace over a "subsytem". It first uses a Newton-Raphson (NR) +# scheme. It then applies a bisection method if NR does not converge +# @param mu0 Initial guess of mu. If set to None, it will use (HOMO+LUMO)/2. +# @param evals Eigenvalues of the system +# @param etemp Electronicn temperature +# @param nocc Number of occupied orbitals (This is typically coputed from the total +# number of electrons) +# @param dvals Weights computed from a partial trace. If set to None, weights are set to 1.0. +# @param kB Boltzman constant (default is in eV/K) +# @param verb Verbosity switch +# +def get_mu(mu0, evals, etemp, nocc, dvals=None, kB=8.61739e-5, verb=False): + if(verb): + print('\nCalculating mu ...,') + a = 1.0 - N_newt_its = 30 - print('Iter, mu0, g:') - for I in range(N_newt_its): - f = fermi_dirac(mu0, eVals, T) - df_dmu = d_fermi_dirac_d_mu(mu0, eVals, T) - if len(dVals) == 2: # open shell - g = np.sum([f[:,i]*dVals[:,i] for i in range(len(f[0]))], axis=0) - Nocc - g_prime = np.sum([df_dmu[:,i]*dVals[:,i] for i in range(len(df_dmu[0]))], axis=0) - else: # closed shell - g = np.sum([f[i]*dVals[i] for i in range(len(f))]) - Nocc - g_prime = np.sum([df_dmu[i]*dVals[i] for i in range(len(df_dmu))]) - #if I%4 == 0: print(" {} {:>7.8f} {:>7.8f}".format(I, mu0, g)) - if I%4 == 0: print(" {} {} {}".format(I, mu0, g)) - if (abs(g) < 1e-10).all(): break - mu0 = mu0 - a*g/g_prime - print("Final mu0, g: {} {} {}".format(I, mu0, g)) - if I == N_newt_its-1: - print('WARNING: Newton-Raphson did not converge: abs(g) = ', abs(g)) - return mu0 + nmax = 30 + tol = 1.0E-10 + + #HOMO = evals[int(nocc)] + #LUMO = evals[int(nocc) + 1] + #mu = 0.5*(LUMO + HOMO) + #mu = 0.5 * (np.min(evals) + np.max(evals)) + #mu = np.min(evals) + mu = mu0 + norbs = len(evals) + notConverged = False + if(dvals is None): + dvals = np.ones((norbs)) + for i in range(nmax+1): + fermi = fermi_dirac(mu, evals, etemp) + occ = np.sum([fermi[i]*dvals[i] for i in range(norbs)]) + occErr = abs(occ - nocc) + if abs(occErr) < tol: + break + dFermiDmu = (1/(kB*etemp))*fermi*(1.0-fermi)*dvals + occ_prime = np.sum(dFermiDmu[:norbs]*dvals[:norbs]) + mu = mu + a*(nocc - occ)/occ_prime + if(abs(mu) > 1.0E10): + print('WARNING: Newton-Raphson did not converge (will try bisection) Occupation error = ', occErr) + notConverged = True + break + if verb: + print('N-R iteration (i,mu,occ,occErr)', i, mu, occ, occErr) + if(i == nmax): + print('WARNING: Newton-Raphson did not converge (will try bisection) Occupation error = ', occErr) + notConverged = True + + if(notConverged): + etemp = 10000 + muMin = np.min(evals) + muMax = np.max(evals) + mu = muMin + #mu = muMax + step = abs(muMax-muMin) + Ft1 = 0.0 + Ft2 = 0.0 + prod = 0.0 + + #Sum of the occupations + fermi = fermi_dirac(mu, evals, etemp) + ft1 = np.sum([fermi[i]*dvals[i] for i in range(norbs)]) + ft1 = ft1 - nocc + + for i in range(1000001): + if(i == 1000000): + print("Bisection method in gpmdcov_musearch_bisec not converging ...") + exit(0) + if(mu > muMax + 1.0 or mu < muMin - 1.0): + print("Bisection method is diverging") + print("muMin=",muMin,"muMax=",muMax) + print(evals) + exit(0) + + if(abs(ft1) < tol): #tolerance control + occErr = ft2 + break + mu = mu + step + + ft2 = 0.0 + + #New sum of the occupations + fermi = fermi_dirac(mu, evals, etemp) + ft2 = np.sum([fermi[i]*dvals[i] for i in range(norbs)]) + occ = ft2 + ft2 = ft2 - nocc + + #Product to see the change in sign. + prod = ft2*ft1 + if(prod < 0): + mu = mu - step + step = step / 2.0 #If the root is inside we shorten the step. + else: + ft1 = ft2 #If not, Ef moves forward. + if verb: + print('Bisection iteration (i,mu,occ,occErr);', i, mu, occ, ft2) + + print('Final mu, error:', mu, occErr) + + return mu + +## Estimates mu from a matrix using the Girshgorin centers +# @brief It will use the diagonal elements as an approximation +# for eigenvalues. +# @param ham Hamiltonian matrix +# @param etemp Electroninc temperature +# @param nocc Number of occupied states +# @param kB Boltzman constante (default is in units of eV/K) +# @param verb Vorbosity switch +# +def estimate_mu(ham,etemp,nocc,kB=8.61739e-5,verb=False): + diag = np.sort(np.diagonal(ham)) + if(verb): + print("Estimating the chemical potential from diagonal elements ... \n") + mu0 = 0.5*(np.max(diag) + np.min(diag)) + print("diag",diag) + print("Mu0",mu0) + mu = get_mu(mu0,diag,etemp,nocc,kB=kB,dvals=None,verb=True) + + return mu + + + + + + diff --git a/src/sedacs/coulombic.py b/src/sedacs/coulombic.py old mode 100755 new mode 100644 index b19ebc76..3cef3017 --- a/src/sedacs/coulombic.py +++ b/src/sedacs/coulombic.py @@ -1,51 +1,198 @@ -"""coulombic -Some functions to copute Coulombic interactions +""" +coulombic.py +==================================== +Some functions to compute Coulombic interactions -So far: get_coulvs and build_coul_ham """ from sedacs.message import * -from sedacs.periodic_table import PeriodicTable from sedacs.interface_modules import build_coul_ham_module +from sedacs.ewald import calculate_PME_ewald +from sedacs.ewald import init_PME_data, calculate_alpha_and_num_grids +from sedacs.neighbor_list import NeighborState import numpy as np +import torch try: from mpi4py import MPI + mpiLib = True except ImportError as e: mpiLib = False -from multiprocessing import Pool if mpiLib: from sedacs.mpi import * import time -__all__ = [ - "get_coulvs","build_coul_ham","get_coulombic_forces" -] - -## Get short-range (non periodic) Coulombic potentials -# @param charges Excess electronic ocupation (this is the negative of the charge vector) -# @param coords Atomic positions -# @param unit_facto Unit factor to account for proper units. -# @param verb Verbosity level. -# -def get_coulvs(charges,coords,unit_factor=14.3996437701414,verb=False): +__all__ = ["get_coulvs", "get_PME_coulvs", "build_coul_ham", "get_coulombic_forces"] + + +def get_coulvs( + charges, coords, atomtypes, latticeVectors, unit_factor=14.3996437701414, verb=False +): + """ + Get short-range (non periodic) Coulombic potentials + + Parameters + ---------- + charges : 1D numpy array, dtype: float + Excess electronic occupation (this is the negative of the charge vector) + coords : 2D numpy array, dtype: float + Atomic positions + atomtypes : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + unit_factor : float + Unit factor to account for proper units. + verb : bool + Verbosity level. If True, print additional information. + Returns + ------- + coulvs : 1D numpy array, dtype: float + The Coulomb potential for each atom. + """ nats = len(charges) coulvs = np.zeros(nats) + alpha = 0.4 for i in range(nats): for j in range(nats): - if(i != j): - distance = np.linalg.norm(coords[j,:] - coords[i,:]) - coulvs[i] = coulvs[i] - (unit_factor*charges[j])/(distance) - #else: #We do not know how Hubbard Us are treated bu guest codes - #coulvs[i] = coulvs[i] - hubbard[types[i]]*q[i] - + if i != j: + for nx in range(-1, 2): + for ny in range(-1, 2): + for nz in range(-1, 2): + translation = ( + nx * latticeVectors[0, :] + + ny * latticeVectors[1, :] + + nz * latticeVectors[2, :] + ) + distance = np.linalg.norm( + coords[j, :] - coords[i, :] + translation + ) + erf = torch.erf(alpha * torch.Tensor([distance])) + coulvs[i] = coulvs[i] + erf * (unit_factor * charges[j]) / ( + distance + ) + # else: # We do not know how Hubbard Us are treated bu guest codes + # # coulvs[i] = coulvs[i] + hubbard[types[i]]*q[i] + # if atomtypes[i] == 1: + # coulvs[i] = coulvs[i] + 11.876141 * charges[i] + # elif atomtypes[i] == 0: + # coulvs[i] = coulvs[i] + 12.054683 * charges[i] return coulvs +@torch.compile(dynamic=True) +def calculate_dist_dips(pos_T, long_nbr_state): + disps = long_nbr_state.calculate_displacement(pos_T) + dists = torch.norm(disps, dim=0) + nbr_inds = torch.where( + (dists > long_nbr_state.cutoff) | (dists == 0.0), -1, long_nbr_state.nbr_inds + ) + dists = torch.where(dists == 0, 1, dists) + + return disps, dists, nbr_inds + + +def get_PME_coulvs( + charges, + hubbard_u, + coords, + atomtypes, + lattice_vecs, + calculate_forces=0, +): + """ + Get periodic Coulombic potentials using the Particle Mesh Ewald method + + Parameters + ---------- + charges : 1D numpy array, dtype: float + Excess electronic occupation (this is the negative of the charge vector) + hubbard_u : 1D numpy array, dtype: float + Hubbard U values for each atom type. + coords : 2D numpy array, dtype: float + Atomic positions + atomtypes : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + lattice_vecs : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + calculate_forces : int, optional + If set to 1, calculate forces. Default is 0 (no forces calculated). + + Returns + ------- + coulvs : 1D numpy array, dtype: float + The Coulomb potential for each atom. + ewald_e : float + The total energy from the Ewald summation. + forces : 2D numpy array, dtype: float + The forces on each atom, if calculated. + """ + np_dtype = np.float64 + dtype = torch.float64 + device = "cuda" + # NOTE: cutoff <= 0.5 * min(box lengths) + # so if box lengths are [10.0, 10.0, 10.0], cutoff shuold be at most 5.0. + # because of the minumum image convention. + + cutoff = 5.0 # real space cutoff + if cutoff > lattice_vecs[0][0]: + cutoff = float(lattice_vecs[0][0]) / 2 + buffer = 1.0 # buffer room + t_err = 5e-4 # force error + PME_order = 6 + + lattice_vecs = torch.from_numpy(lattice_vecs).to(device).to(dtype) + coords = torch.from_numpy(coords).to(device).to(dtype) + charges = torch.from_numpy(charges).to(device).to(dtype) + hubbard_u = torch.from_numpy(hubbard_u).to(device).to(dtype) + atomtypes = torch.from_numpy(atomtypes).to(device).to(torch.int) + # init PME grid size and related data + alpha, grid_dimensions = calculate_alpha_and_num_grids( + lattice_vecs, cutoff, t_err + ) + PME_data = init_PME_data(grid_dimensions, lattice_vecs, alpha, PME_order) + + # coords_T: [3, N], coords: [N, 3] + coords_T = coords.T.contiguous() + + nbr_state = NeighborState( + coords_T, lattice_vecs, None, cutoff, is_dense=True, buffer=buffer + ) + + disps, dists, nbr_inds = calculate_dist_dips(coords_T, nbr_state) + # When this is first run, torch.compile might give bunch of warnings about complex numbers + # and overall tuning process, they are safe to ignore + ewald_e, forces, coulvs = calculate_PME_ewald( + coords, + charges, + lattice_vecs, + nbr_inds, + disps, + dists, + alpha, + cutoff, + PME_data, + hubbard_u, + atomtypes, + calculate_forces=calculate_forces, + calculate_dq=1, + screening=1, + ) + + # unit conversion and adding self energy (needed for energy conservation) + ewald_e = ewald_e + 0.5 * torch.sum(hubbard_u * charges**2) + coulvs = coulvs + hubbard_u * charges + ewald_e = ewald_e.double().cpu().detach().numpy() + coulvs = coulvs.double().cpu().numpy() + if calculate_forces: + return coulvs, ewald_e, forces.double().cpu().numpy() + else: + return coulvs, ewald_e + ## Add coulombic potentials to the Hamiltonian # @param ham0 No-SCF Hamiltonian # @param vcouls Coulombic potentials for every atomic site @@ -81,23 +228,26 @@ def build_coul_ham(engine,ham0,vcouls,types,charges,orbital_based,hindex,overlap return ham - -def get_coulombic_forces(charges,coords,atomTypes,symbols,factor=14.39964377014,field=None): +def get_coulombic_forces( + charges, coords, atomTypes, symbols, factor=14.39964377014, field=None +): nats = len(charges) - forces_coul = np.zeros((nats,3)) - forces_field = np.zeros((nats,3)) - forces = np.zeros((nats,3)) + forces_coul = np.zeros((nats, 3)) + forces_field = np.zeros((nats, 3)) + forces = np.zeros((nats, 3)) for i in range(nats): - #Coulombic Forces + # Coulombic Forces for j in range(nats): - if(i != j): - distance = np.linalg.norm(coords[i,:] - coords[j,:]) - direction = (coords[i,:] - coords[j,:])/distance - forces_coul[i,:] = forces_coul[i,:] - (factor*direction*charges[i]*charges[j])/(distance**2) - - #Field forces - if(field is not None): - forces_field[i,:] = forces_field[i,:] + field*charges[i] + if i != j: + distance = np.linalg.norm(coords[i, :] - coords[j, :]) + direction = (coords[i, :] - coords[j, :]) / distance + forces_coul[i, :] = forces_coul[i, :] - ( + factor * direction * charges[i] * charges[j] + ) / (distance**2) + + # Field forces + if field is not None: + forces_field[i, :] = forces_field[i, :] + field * charges[i] forces = forces_field + forces_coul else: forces = forces_coul diff --git a/src/sedacs/dev/__init__.py b/src/sedacs/dev/__init__.py old mode 100755 new mode 100644 diff --git a/src/sedacs/dev/io.py b/src/sedacs/dev/io.py old mode 100755 new mode 100644 diff --git a/src/sedacs/driver/graph_adaptive_scf.py b/src/sedacs/driver/graph_adaptive_scf.py new file mode 100644 index 00000000..8cf9e145 --- /dev/null +++ b/src/sedacs/driver/graph_adaptive_scf.py @@ -0,0 +1,389 @@ +""" +graph_adaptive_scf.py +==================================== +Graph adaptive self-consistent charge solver + +""" + +import time +import numpy as np +from pathlib import Path + +from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph +from sedacs.graph_partition import get_coreHaloIndices, graph_partition +from sedacs.sdc_hamiltonian import get_hamiltonian +from sedacs.sdc_density_matrix import get_density_matrix +from sedacs.sdc_evals_dvals import get_evals_dvals +from sedacs.file_io import write_pdb_coordinates, write_xyz_coordinates +from sedacs.mpi import ( + collect_and_sum_matrices, + collect_and_sum_vectors_float, + collect_and_concatenate_vectors, +) +from sedacs.system import System, extract_subsystem, get_hindex +from sedacs.coulombic import get_PME_coulvs, build_coul_ham +from sedacs.charges import get_charges, collect_charges +from sedacs.evals_dvals import collect_evals, collect_dvals +from sedacs.message import status_at, error_at, warning_at +from sedacs.mixer import diis_mix, linear_mix +from sedacs.chemical_potential import get_mu +from sedacs.file_io import read_latte_tbparams + +try: + from mpi4py import MPI + + is_mpi_available = True +except ModuleNotFoundError as e: + is_mpi_available = False + error_at( + "get_adaptiveSCFDM_scf", + "mpi4py not found, parallelization will not be available", + ) + raise e + +__all__ = ["get_singlePoint_charges", "get_adaptiveSCFDM"] + + +def get_singlePoint_charges( + sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex, gscf, mu=0.0 +): + """ + Get the single point charges for the full system from graph-partitioned subsystems. + This function is called from the graph adaptive SCF loop. + For each SCF iteration, it follows the following steps: + 1. For each subsystem: + a. Extract the subsystem from the full system. + b. Compute the Hamiltonian matrix for the subsystem. + c. Compute the evals and dvals from the Hamiltonian matrix for the subsystem. + 2. Collect the full evals and dvals across all subsystems. + 3. Compute the global chemical potential for the full system using the collected full evals and dvals. + 4. For each subsystem: + a. Compute the density matrix for the subsystem. + b. Compute the charges for the subsystem. + 5. Collect the full graph and charges across all subsystems. + + Parameters + ---------- + sdc : sedacs driver object + Refer to driver/init.py for detailed information. + eng : engine object + Refer to engine.py for detailed information. + rank: int + Rank of the current process in the MPI communicator. + numranks: int + Total number of processes in the MPI communicator. + comm: MPI communicator + MPI communicator for parallelization. + parts: list of lists of int + List of partitions of the full system. + partsCoreHalo: list of lists of int + List of core and halo indices for each partition. + sy: System object + Refer to system.py for detailed information. + hindex: list of int + Orbital index for each atom in the system. The orbital indices for orbital i goes from `hindex[i]` to `hindex[i+1]-1`. + gscf: int + Graph adaptive SCF iteration number. + mu: float + Chemical potential for the full system. Default is 0.0. + + Returns + ------- + fullGraphRho: 2D numpy array, dtype: float + The full graph collected from all subsystems. + fullCharges: 1D numpy array, dtype: float + The mulliken charges for the full system. + subSysOnRank: list of System objects + List of subsystem objects for each partition on the current rank. + mu: float + The chemical potential for the full system. + """ + partsPerRank = int(sdc.nparts / numranks) + partIndex1 = rank * partsPerRank + partIndex2 = (rank + 1) * partsPerRank + graphOnRank = None + chargesOnRank = None + evalsOnRank = None + dvalsOnRank = None + subSysOnRank = [] + + for partIndex in range(partIndex1, partIndex2): + numberOfCoreAtoms = len(parts[partIndex]) + subSy = System(len(partsCoreHalo[partIndex])) + subSy.symbols = sy.symbols + tic = time.perf_counter() + subSy.coords, subSy.types = extract_subsystem( + sy.coords, sy.types, sy.symbols, partsCoreHalo[partIndex] + ) + subSy.ncores = len(parts[partIndex]) + toc = time.perf_counter() + print("Time for extract_subsystem", toc - tic, "(s)") + partFileName = "subSy" + str(rank) + "_" + str(partIndex) + ".pdb" + write_pdb_coordinates(partFileName, subSy.coords, subSy.types, subSy.symbols) + write_xyz_coordinates( + "subSy" + str(rank) + "_" + str(partIndex) + ".xyz", + subSy.coords, + subSy.types, + subSy.symbols, + ) + tic = time.perf_counter() + + # Get some electronic structure elements for the sybsystem + # This could eventually be computed in the engine if no basis set is + # provided in the SEDACS input file. + subSy.norbs, subSy.orbs, subSy.hindex, subSy.numel, subSy.znuc = get_hindex( + sdc.orbs, subSy.symbols, subSy.types, verb=True + ) + + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + norbsInCore = int(np.sum(tmpArray)) + print("Number of orbitals in the core =", norbsInCore) + nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals + + ham, over = get_hamiltonian( + eng, + partIndex, + sdc.nparts, + norbs, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + verb=False, + get_overlap=True, + newsystem=True, + ) + + toc = time.perf_counter() + print("Time for get_hamiltonian", toc - tic, "(s)") + + tic = time.perf_counter() + evalsInPart, dvalsInPart = get_evals_dvals( + eng, + partIndex, + sdc.nparts, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + ham, + sy.coulvs[partsCoreHalo[partIndex]], + nocc=nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=sdc.etemp, + verb=False, + newsystem=False, + ) + toc = time.perf_counter() + print("Time for get_evals_dvals", toc - tic, "(s)") + + evalsOnRank = collect_evals(evalsOnRank, evalsInPart, verb=True) + dvalsOnRank = collect_dvals(dvalsOnRank, dvalsInPart, verb=True) + + if is_mpi_available and numranks > 1: + fullEvals = collect_and_concatenate_vectors(evalsOnRank, comm) + fullDvals = collect_and_concatenate_vectors(dvalsOnRank, comm) + comm.Barrier() + else: + fullEvals = evalsOnRank + fullDvals = dvalsOnRank + # Calculate the global chemical potential from the evals and dvals collected from all subsystems + mu = get_mu( + mu, + fullEvals, + sdc.etemp, + int(sy.numel / 2), + dvals=fullDvals, + kB=8.61739e-5, + verb=True, + ) + + for partIndex in range(partIndex1, partIndex2): + numberOfCoreAtoms = len(parts[partIndex]) + subSy = System(len(partsCoreHalo[partIndex])) + subSy.symbols = sy.symbols + tic = time.perf_counter() + subSy.coords, subSy.types = extract_subsystem( + sy.coords, sy.types, sy.symbols, partsCoreHalo[partIndex] + ) + subSy.ncores = len(parts[partIndex]) + toc = time.perf_counter() + print("Time for extract_subsystem", toc - tic, "(s)") + + tic = time.perf_counter() + + # Get some electronic structure elements for the sybsystem + # This could eventually be computed in the engine if no basis set is + # provided in the SEDACS input file. + subSy.norbs, subSy.orbs, subSy.hindex, subSy.numel, subSy.znuc = get_hindex( + sdc.orbs, subSy.symbols, subSy.types, verb=True + ) + + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + + norbsInCore = np.sum(tmpArray) + nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals + subSy.latticeVectors = sy.latticeVectors + + tic = time.perf_counter() + + rho, chargesInPart = get_density_matrix( + eng, + partIndex, + sdc.nparts, + norbs, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + ham, + sy.coulvs[partsCoreHalo[partIndex]], + nocc=nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=sdc.etemp, + overlap=over, + full_data=False, + verb=False, + newsystem=True, + keepmem=True, + ) + + chargesInPart = chargesInPart[: len(parts[partIndex])] + subSy.charges = chargesInPart + + # Save the subsystems list for returning them + subSysOnRank.append(subSy) + + print("TotalCharge in part", partIndex, sum(chargesInPart)) + # print("Charges in part", chargesInPart) + + toc = time.perf_counter() + print("Time to get_densityMatrix and get_charges", toc - tic, "(s)") + # Building a graph from DMs + graphOnRank = collect_graph_from_rho( + graphOnRank, + rho, + sdc.gthresh, + sy.nats, + sdc.maxDeg, + partsCoreHalo[partIndex], + len(parts[partIndex]), + hindex, + ) + + chargesOnRank = collect_charges( + chargesOnRank, chargesInPart, parts[partIndex], sy.nats, verb=True + ) + + if is_mpi_available and numranks > 1: + fullGraphRho = collect_and_sum_matrices(graphOnRank, rank, numranks, comm) + fullCharges = collect_and_sum_vectors_float(chargesOnRank, rank, numranks, comm) + comm.Barrier() + else: + fullGraphRho = graphOnRank + fullCharges = chargesOnRank + + # print_graph(fullGraphRho) + return fullGraphRho, fullCharges, subSysOnRank, mu + + +def get_adaptiveSCFDM(sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu): + fullGraph = graphNL + + # Iitial guess for the excess ocupation vector. This is the negative of + # the charge! + charges = sy.charges + chargesOld = None + chargesIn = None + chargesOld = None + chargesOut = None + # Get the path of the current file + curr_file_path = Path(__file__) + # Get the directory of the current file + curr_dir = curr_file_path.parent + # Get the path of latte parameters + latte_param_path = curr_dir / Path( + "../../../parameters/latte/TBparam/electrons.dat" + ) + latte_tbparams = read_latte_tbparams(latte_param_path) + hubbard_u = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] + hubbard_u = np.array(hubbard_u)[sy.types] + for gscf in range(sdc.numAdaptIter): + msg = "Graph-adaptive iteration" + str(gscf) + status_at("get_adaptiveSCFDM", msg) + # Partition the graph + parts = graph_partition( + sdc, eng, fullGraph, sdc.partitionType, sdc.nparts, sy.coords, True + ) + njumps = 2 + partsCoreHalo = [] + numCores = [] + # print("\nCore and halos indices for every part:") + for i in range(sdc.nparts): + coreHalo, nc, nh = get_coreHaloIndices(parts[i], fullGraph, njumps) + partsCoreHalo.append(coreHalo) + numCores.append(nc) + print("core,halo size:", i, "=", nc, nh) + # print("coreHalo for part", i, "=", coreHalo) + if gscf == 0 and sum(charges == 0) != 0: + sy.coulvs = np.zeros(len(charges)) + else: + sy.coulvs, ewald_e = get_PME_coulvs( + charges, hubbard_u, sy.coords, sy.types, sy.latticeVectors + ) + + fullGraphRho, charges, subSysOnRank, mu = get_singlePoint_charges( + sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex, gscf, mu + ) + # print("Collected charges", charges) + + scfError, charges, chargesOld, chargesIn, chargesOut = diis_mix( + charges, chargesOld, chargesIn, chargesOut, gscf, verb=True + ) + # scfError,charges,chargesOld = linear_mix(0.25,charges,chargesOld,gscf) + # if gscf == 0: + # scfError = sy.numel + + # print_graph(fullGraphRho) + + fullGraph = add_graphs(fullGraphRho, graphNL) + for i in range(sy.nats): + print("Charges:", i, sy.symbols[sy.types[i]], charges[i]) + print("SCF ERR =", scfError) + print("TotalCharge", sum(charges)) + + if scfError < sdc.scfTol: + status_at( + "get_adaptiveSCFDM", "SCF converged with SCF error = " + str(scfError) + ) + break + + if gscf == sdc.numAdaptIter - 1: + warning_at("get_adaptiveSCFDM", "SCF did not converged ... ") + + AtToPrint = 0 + + subSy = System(fullGraphRho[AtToPrint, 0]) + subSy.symbols = sy.symbols + subSy.coords, subSy.types = extract_subsystem( + sy.coords, + sy.types, + sy.symbols, + fullGraph[AtToPrint, 1 : fullGraph[AtToPrint, 0] + 1], + ) + + if rank == 0: + write_pdb_coordinates( + "subSyG_fin.pdb", subSy.coords, subSy.types, subSy.symbols + ) + write_xyz_coordinates( + "subSyG_fin.xyz", subSy.coords, subSy.types, subSy.symbols + ) + + return fullGraph, charges, mu, parts, subSysOnRank diff --git a/src/sedacs/driver/graph_adaptive_sp_energy_forces.py b/src/sedacs/driver/graph_adaptive_sp_energy_forces.py new file mode 100644 index 00000000..ffcb3b3a --- /dev/null +++ b/src/sedacs/driver/graph_adaptive_sp_energy_forces.py @@ -0,0 +1,408 @@ +""" +graph_adaptive_sp_energy_forces.py +==================================== +Graph adaptive single-point charge, energy and force solver + +""" + +import time +from pathlib import Path + +from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph +from sedacs.graph_partition import get_coreHaloIndices, graph_partition +from sedacs.sdc_hamiltonian import get_hamiltonian +from sedacs.sdc_density_matrix import get_density_matrix +from sedacs.sdc_energy_forces import get_energy_forces +from sedacs.sdc_evals_dvals import get_evals_dvals +from sedacs.file_io import write_pdb_coordinates, write_xyz_coordinates +from sedacs.mpi import ( + collect_and_sum_matrices, + collect_and_sum_matrices_float, + collect_and_sum_vectors_float, + collect_and_concatenate_vectors, +) +from sedacs.system import System, extract_subsystem, get_hindex +from sedacs.coulombic import get_coulvs, get_PME_coulvs, build_coul_ham +from sedacs.charges import get_charges, collect_charges +from sedacs.evals_dvals import collect_evals, collect_dvals +from sedacs.energy_forces import collect_energy, collect_forces +from sedacs.message import status_at, error_at, warning_at +from sedacs.mixer import diis_mix, linear_mix +from sedacs.chemical_potential import get_mu +from sedacs.file_io import read_latte_tbparams +import numpy as np + +try: + from mpi4py import MPI + + is_mpi_available = True +except ModuleNotFoundError as e: + is_mpi_available = False + error_at( + "get_adaptiveSCFDM_scf", + "mpi4py not found, parallelization will not be available", + ) + raise e + +__all__ = ["get_singlePoint_energy_forces", "get_adaptive_sp_energy_forces"] + + +def get_singlePoint_energy_forces( + sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex, mu=0.0 +): + """ + Get the single point charges, energy, and forces for the full system from graph-partitioned subsystems. + This function is called from the graph adaptive SCF loop. + For each SCF iteration, it follows the following steps: + 1. For each subsystem: + a. Extract the subsystem from the full system. + b. Compute the Hamiltonian matrix for the subsystem. + c. Compute the evals and dvals from the Hamiltonian matrix for the subsystem. + 2. Collect the full evals and dvals across all subsystems. + 3. Compute the global chemical potential for the full system using the collected full evals and dvals. + 4. For each subsystem: + a. Compute the density matrix for the subsystem. + b. Compute the charges for the subsystem. + c. Compute the energy and forces for the subsystem. + 5. Collect the full graph, charges, energy, and forces across all subsystems. + + Parameters + ---------- + sdc : sedacs driver object + Refer to driver/init.py for detailed information. + eng : engine object + Refer to engine.py for detailed information. + rank: int + Rank of the current process in the MPI communicator. + numranks: int + Total number of processes in the MPI communicator. + comm: MPI communicator + MPI communicator for parallelization. + parts: list of lists of int + List of partitions of the full system. + partsCoreHalo: list of lists of int + List of core and halo indices for each partition. + sy: System object + Refer to system.py for detailed information. + hindex: list of int + Orbital index for each atom in the system. The orbital indices for orbital i goes from `hindex[i]` to `hindex[i+1]-1`. + mu: float + Chemical potential for the full system. Default is 0.0. + + Returns + ------- + fullGraphRho: 2D numpy array, dtype: float + The full graph collected from all subsystems. + fullCharges: 1D numpy array, dtype: float + The mulliken charges for the full system. + subSysOnRank: list of System objects + List of subsystem objects for each partition on the current rank. + mu: float + The chemical potential for the full system. + """ + partsPerRank = int(sdc.nparts / numranks) + partIndex1 = rank * partsPerRank + partIndex2 = (rank + 1) * partsPerRank + graphOnRank = None + chargesOnRank = None + evalsOnRank = None + dvalsOnRank = None + energyOnRank = None + forcesOnRank = None + subSysOnRank = [] + + for partIndex in range(partIndex1, partIndex2): + numberOfCoreAtoms = len(parts[partIndex]) + subSy = System(len(partsCoreHalo[partIndex])) + subSy.symbols = sy.symbols + tic = time.perf_counter() + subSy.coords, subSy.types = extract_subsystem( + sy.coords, sy.types, sy.symbols, partsCoreHalo[partIndex] + ) + subSy.ncores = len(parts[partIndex]) + toc = time.perf_counter() + print("Time for extract_subsystem", toc - tic, "(s)") + partFileName = "subSy" + str(rank) + "_" + str(partIndex) + ".pdb" + write_pdb_coordinates(partFileName, subSy.coords, subSy.types, subSy.symbols) + write_xyz_coordinates( + "subSy" + str(rank) + "_" + str(partIndex) + ".xyz", + subSy.coords, + subSy.types, + subSy.symbols, + ) + tic = time.perf_counter() + + # Get some electronic structure elements for the sybsystem + # This could eventually be computed in the engine if no basis set is + # provided in the SEDACS input file. + subSy.norbs, subSy.orbs, subSy.hindex, subSy.numel, subSy.znuc = get_hindex( + sdc.orbs, subSy.symbols, subSy.types, verb=True + ) + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + norbsInCore = np.sum(tmpArray) + print("Number of orbitals in the core =", norbsInCore) + nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals + + ham, over = get_hamiltonian( + eng, + partIndex, + sdc.nparts, + norbs, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + verb=False, + get_overlap=True, + newsystem=True, + ) + + toc = time.perf_counter() + print("Time for get_hamiltonian", toc - tic, "(s)") + + tic = time.perf_counter() + evalsInPart, dvalsInPart = get_evals_dvals( + eng, + partIndex, + sdc.nparts, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + ham, + sy.coulvs[partsCoreHalo[partIndex]], + nocc=nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=sdc.etemp, + verb=False, + newsystem=False, + ) + toc = time.perf_counter() + print("Time for get_evals_dvals", toc - tic, "(s)") + + evalsOnRank = collect_evals(evalsOnRank, evalsInPart, verb=True) + dvalsOnRank = collect_dvals(dvalsOnRank, dvalsInPart, verb=True) + + if is_mpi_available and numranks > 1: + fullEvals = collect_and_concatenate_vectors(evalsOnRank, comm) + fullDvals = collect_and_concatenate_vectors(dvalsOnRank, comm) + comm.Barrier() + else: + fullEvals = evalsOnRank + fullDvals = dvalsOnRank + # Calculate the global chemical potential from the evals and dvals collected from all subsystems + mu = get_mu( + mu, + fullEvals, + sdc.etemp, + int(sy.numel / 2), + dvals=fullDvals, + kB=8.61739e-5, + verb=True, + ) + + for partIndex in range(partIndex1, partIndex2): + numberOfCoreAtoms = len(parts[partIndex]) + subSy = System(len(partsCoreHalo[partIndex])) + subSy.symbols = sy.symbols + tic = time.perf_counter() + subSy.coords, subSy.types = extract_subsystem( + sy.coords, sy.types, sy.symbols, partsCoreHalo[partIndex] + ) + subSy.ncores = len(parts[partIndex]) + toc = time.perf_counter() + print("Time for extract_subsystem", toc - tic, "(s)") + + tic = time.perf_counter() + + # Get some electronic structure elements for the sybsystem + # This could eventually be computed in the engine if no basis set is + # provided in the SEDACS input file. + subSy.norbs, subSy.orbs, subSy.hindex, subSy.numel, subSy.znuc = get_hindex( + sdc.orbs, subSy.symbols, subSy.types, verb=True + ) + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + + norbsInCore = int(np.sum(tmpArray)) + nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals + subSy.latticeVectors = sy.latticeVectors + + tic = time.perf_counter() + rho, chargesInPart = get_density_matrix( + eng, + partIndex, + sdc.nparts, + norbs, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + ham, + sy.coulvs[partsCoreHalo[partIndex]], + nocc=nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=sdc.etemp, + overlap=over, + full_data=False, + verb=False, + newsystem=True, + keepmem=True, + ) + + energyInPart, forcesInPart = get_energy_forces( + eng, + partIndex, + sdc.nparts, + norbs, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + ham, + sy.coulvs[partsCoreHalo[partIndex]], + nocc=nocc, + norbsInCore=norbsInCore, + numberOfCoreAtoms=numberOfCoreAtoms, + mu=mu, + etemp=sdc.etemp, + verb=False, + newsystem=False, + keepmem=False, + ) + + chargesInPart = chargesInPart[: len(parts[partIndex])] + subSy.charges = chargesInPart + + forcesInPart = forcesInPart[: len(parts[partIndex])] + + # Save the subsystems list for returning them + subSysOnRank.append(subSy) + + print("TotalCharge in part", partIndex, sum(chargesInPart)) + # print("Charges in part", chargesInPart) + + toc = time.perf_counter() + print("Time to get_densityMatrix", toc - tic, "(s)") + # Building a graph from DMs + graphOnRank = collect_graph_from_rho( + graphOnRank, + rho, + sdc.gthresh, + sy.nats, + sdc.maxDeg, + partsCoreHalo[partIndex], + len(parts[partIndex]), + hindex, + ) + + chargesOnRank = collect_charges( + chargesOnRank, chargesInPart, parts[partIndex], sy.nats, verb=True + ) + energyOnRank = collect_energy(energyOnRank, energyInPart, verb=True) + forcesOnRank = collect_forces( + forcesOnRank, forcesInPart, parts[partIndex], sy.nats, verb=True + ) + + if is_mpi_available and numranks > 1: + fullGraphRho = collect_and_sum_matrices(graphOnRank, rank, numranks, comm) + fullCharges = collect_and_sum_vectors_float(chargesOnRank, rank, numranks, comm) + fullEnergy = collect_and_sum_vectors_float(energyOnRank, rank, numranks, comm) + fullForces = collect_and_sum_matrices_float(forcesOnRank, comm) + # fullForces = collect_and_sum_matrices(forcesOnRank, rank, numranks, comm, dtype=float) + comm.Barrier() + else: + fullGraphRho = graphOnRank + fullCharges = chargesOnRank + fullEnergy = energyOnRank + fullForces = forcesOnRank + + # print_graph(fullGraphRho) + return ( + fullGraphRho, + fullCharges, + fullEnergy[0], + fullForces, + subSysOnRank, + mu, + ) + + +def get_adaptive_sp_energy_forces( + sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu, shadow_md=True +): + fullGraph = graphNL + + charges = sy.charges + # Get the path of the current file + curr_file_path = Path(__file__) + # Get the directory of the current file + curr_dir = curr_file_path.parent + # Get the path of latte parameters + latte_param_path = curr_dir / Path( + "../../../parameters/latte/TBparam/electrons.dat" + ) + latte_tbparams = read_latte_tbparams(latte_param_path) + hubbard_u = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] + hubbard_u = np.array(hubbard_u)[sy.types] + # Partition the graph + parts = graph_partition( + sdc, eng, fullGraph, sdc.partitionType, sdc.nparts, sy.coords, True + ) + njumps = 2 + partsCoreHalo = [] + numCores = [] + + # print("\nCore and halos indices for every part:") + for i in range(sdc.nparts): + coreHalo, nc, nh = get_coreHaloIndices(parts[i], fullGraph, njumps) + partsCoreHalo.append(coreHalo) + numCores.append(nc) + print("core,halo size:", i, "=", nc, nh) + # print("coreHalo for part", i, "=", coreHalo) + + sy.coulvs, ecoul, fcoul = get_PME_coulvs( + charges, + hubbard_u, + sy.coords, + sy.types, + sy.latticeVectors, + calculate_forces=1, + ) + + fullGraphRho, charges, energy, forces, subSysOnRank, mu = ( + get_singlePoint_energy_forces( + sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex, mu + ) + ) + if shadow_md: + fcoul = ((2 * charges - sy.charges) / sy.charges)[:, None] * fcoul + energy = energy - ecoul + forces = forces + fcoul + + fullGraph = add_graphs(fullGraphRho, graphNL) + + AtToPrint = 0 + + subSy = System(fullGraphRho[AtToPrint, 0]) + subSy.symbols = sy.symbols + subSy.coords, subSy.types = extract_subsystem( + sy.coords, + sy.types, + sy.symbols, + fullGraph[AtToPrint, 1 : fullGraph[AtToPrint, 0] + 1], + ) + if rank == 0: + write_pdb_coordinates( + "subSyG_fin.pdb", subSy.coords, subSy.types, subSy.symbols + ) + write_xyz_coordinates( + "subSyG_fin.xyz", subSy.coords, subSy.types, subSy.symbols + ) + + return fullGraph, charges, energy, forces, mu, parts, subSysOnRank diff --git a/src/sedacs/driver/init.py b/src/sedacs/driver/init.py index f3fffd3f..fe9b8528 100644 --- a/src/sedacs/driver/init.py +++ b/src/sedacs/driver/init.py @@ -14,7 +14,7 @@ from sedacs.overlap import get_overlap from sedacs.graph import collect_graph_from_rho -from seqm.seqm_functions.pack import pack +#from seqm.seqm_functions.pack import pack import sedacs.globals import os @@ -71,6 +71,7 @@ def get_args(): args = parser.parse_args() if args.use_torch: args.device = available_device() + return args @@ -116,9 +117,10 @@ def init(args): sy.latticeVectors, sy.symbols, sy.types, sy.coords = read_coords_file(sdc.coordsFileName, lib="None", verb=True) sy.nats = len(sy.coords[:, 0]) sy.vels = np.zeros((sy.nats, 3)) + sy.charges = np.zeros(sy.nats) # Get hindex (the orbital index for each atom in the system) - sy.norbs, sy.orbs, hindex, sy.numel,sy.znuc = get_hindex(sdc.orbs, sdc.valency, sy.symbols, sy.types) + sy.norbs, sy.orbs, hindex, sy.numel, sy.znuc = get_hindex(sdc.orbs, sy.symbols, sy.types) if eng.interface == "PySEQM": sy.numel = int(sy.numel/2) sy.numel -= sdc.charge if sdc.UHF: @@ -207,7 +209,7 @@ def init(args): fullGraph[:, :] = graphNL[:, :] #Initialize proxy/guest code - init_proxy(sy.symbols,sy.orbs) +# init_proxy(sy.symbols,sy.orbs) eng.up = True return sdc, eng, comm, rank, numranks, sy, hindex, fullGraph, nl, nlTrX, nlTrY, nlTrZ diff --git a/src/sedacs/driver/latte_scf.py b/src/sedacs/driver/latte_scf.py new file mode 100644 index 00000000..296799fc --- /dev/null +++ b/src/sedacs/driver/latte_scf.py @@ -0,0 +1,131 @@ +"""Graph adaptive self-consistenf charge solver""" + +import time + +from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph +from sedacs.graph_partition import get_coreHaloIndices, graph_partition +from sedacs.interface_modules import call_latte_modules +from sedacs.file_io import write_pdb_coordinates, write_xyz_coordinates +from sedacs.mpi import collect_and_sum_matrices, collect_and_sum_vectors_float, collect_and_concatenate_vectors +from sedacs.system import System, extract_subsystem, get_hindex +from sedacs.coulombic import get_coulvs, get_PME_coulvs, build_coul_ham +from sedacs.charges import get_charges, collect_charges +from sedacs.evals_dvals import collect_evals, collect_dvals +from sedacs.message import status_at, error_at, warning_at +from sedacs.mixer import diis_mix, linear_mix +import numpy as np + +try: + from mpi4py import MPI + is_mpi_available = True +except ModuleNotFoundError: + is_mpi_available = False + +__all__ = ["get_occ_singlePoint", "get_adaptiveSCFDM"] + +## Single point calculation +# @brief Construct a connectivity graph based on constructing density matrices +# of parts of the system. +# +def get_singlePoint_charges(sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex): + # computing DM for core+halo part + # + partsPerRank = int(sdc.nparts / numranks) + partIndex1 = rank * partsPerRank + partIndex2 = (rank + 1) * partsPerRank + graphOnRank = None + chargesOnRank = None + evalsOnRank = None + dvalsOnRank = None + subSysOnRank = [] + + for partIndex in range(partIndex1, partIndex2): +# print("Rank, part", rank, partIndex) + numberOfCoreAtoms = len(parts[partIndex]) + subSy = System(len(partsCoreHalo[partIndex])) + subSy.symbols = sy.symbols + tic = time.perf_counter() + subSy.coords, subSy.types = extract_subsystem(sy.coords, sy.types, sy.symbols, partsCoreHalo[partIndex]) + subSy.ncores = len(parts[partIndex]) + subSy.charges = np.zeros(len(subSy.types)) + toc = time.perf_counter() + #print("Time for extract_subsystem", toc - tic, "(s)") + partFileName = "subSy" + str(rank) + "_" + str(partIndex) + ".pdb" + write_pdb_coordinates(partFileName, subSy.coords, subSy.types, subSy.symbols) + write_xyz_coordinates( + "subSy" + str(rank) + "_" + str(partIndex) + ".xyz", subSy.coords, subSy.types, subSy.symbols + ) + tic = time.perf_counter() + + #Get some electronic structure elements for the sybsystem + #This could eventually be computed in the engine if no basis set is + #provided in the SEDACS input file. + subSy.norbs, subSy.orbs, subSy.hindex, subSy.numel, subSy.znuc = get_hindex(sdc.orbs, subSy.symbols, subSy.types,verb=True) + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + + norbsInCore = np.sum(tmpArray) + nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals + #print("Number of orbitals in the core =",norbsInCore) + + subSy.latticeVectors = sy.latticeVectors + chargesInPart = call_latte_modules(eng,subSy,verb=True,newsystem=True) + chargesInPart = chargesInPart[:len(parts[partIndex])] + subSy.charges = chargesInPart + + #Save the subsystems list for returning them + subSysOnRank.append(subSy) + + print("TotalCharge in part",partIndex,sum(chargesInPart)) + print("Charges in part",chargesInPart) + + + chargesOnRank = collect_charges(chargesOnRank,chargesInPart,parts[partIndex],sy.nats,verb=True) + + if (is_mpi_available and numranks > 1): + fullCharges = collect_and_sum_vectors_float(chargesOnRank, rank, numranks, comm) + comm.Barrier() + else: + fullCharges = chargesOnRank + + return fullCharges, subSysOnRank + + +def get_adaptiveSCFDM(sdc, eng, comm, rank, numranks, sy, hindex, graphNL): + fullGraph = graphNL + + #Iitial guess for the excess ocupation vector. This is the negative of + #the charge! + charges = np.zeros(sy.nats) + chargesOld = np.zeros(sy.nats) + chargesIn = None + chargesOld = None + chargesOut = None + sdc.etemp = 1000 + + parts = graph_partition(fullGraph, sdc.partitionType, sdc.nparts, True) + njumps = 2 + partsCoreHalo = [] + numCores = [] + + #print("\nCore and halos indices for every part:") + for i in range(sdc.nparts): + coreHalo, nc, nh = get_coreHaloIndices(parts[i], fullGraph, njumps) + partsCoreHalo.append(coreHalo) + numCores.append(nc) + #print("core,halo size:", i, "=", nc, nh) + + symbols = np.array(sy.symbols)[sy.types] + + charges,subSysOnRank = get_singlePoint_charges(sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex) + + print("Collected charges",charges) + + #print_graph(fullGraphRho) + + for i in range(sy.nats): + print("Charges:",i,sy.symbols[sy.types[i]],charges[i]) + print("TotalCharge",sum(charges)) + + return charges,parts,subSysOnRank diff --git a/src/sedacs/energy_forces.py b/src/sedacs/energy_forces.py new file mode 100644 index 00000000..4a823c6d --- /dev/null +++ b/src/sedacs/energy_forces.py @@ -0,0 +1,73 @@ +""" +energy_forces.py +==================================== +Some functions to collect energy and forces from multiple system parts at a given MPI rank +""" + +import numpy as np +from sedacs.message import * + +__all__ = ["collect_energy", "collect_forces"] + + +def collect_energy(energyOnRank, energy, verb=False): + """ + Collects the energy from multiple system parts at a given MPI rank. + + Parameters + ---------- + energyOnRank : float + Energy contribution which have been collected at the current rank. + energy : float + Energy contribution from each core region to be collected. + verb : bool, optional + If set to True information is printed. + + Returns + ------- + energyOnRank : float + Energy contribution which have been collected at the current rank. + """ + if verb: + status_at("collect_energy", "Collecting energy") + + if energyOnRank is None: + energyOnRank = np.zeros((1)) + + energyOnRank[0] += energy + + return energyOnRank + + +def collect_forces(forcesOnRank, forces, part, nats, verb=False): + """ + Collects the forces from multiple system parts at a given MPI rank. + + Parameters + ---------- + forcesOnRank : 2D numpy array + Forces which have been at the current rank. + forces : 2D numpy array + Forces acting each core region to be collected. + part: list + List of atom indices in the part. + nats : int + Number of total atoms in the system. + verb : bool, optional + If set to True information is printed. + + Returns + ------- + forcesOnRank : 2D numpy array + Forces which have been collected at the current rank. + """ + if verb: + status_at("collect_forces", "Collecting forces") + + if forcesOnRank is None: + forcesOnRank = np.zeros((nats, 3)) + + for i in range(len(part)): + forcesOnRank[part[i]] = forces[i] + + return forcesOnRank diff --git a/src/sedacs/engine.py b/src/sedacs/engine.py old mode 100755 new mode 100644 index ca16bef2..dec4c277 --- a/src/sedacs/engine.py +++ b/src/sedacs/engine.py @@ -35,3 +35,41 @@ def __init__(self, idIn): + +"""engine +This module will be used to store information about the code +we will be interfacing to. + +""" + +__all__ = ["Engine"] + + +## Engine type +# @brief This will contain the information that sedacs needs +# in order to use an external quantum chemistry code. +# +class Engine: + """A prototype for the engine type.""" + + def __init__(self, idIn): + ## Name of the engine + self.name = "ProxyA" + ## Interface type + self.interface = "None" + ## Engine path files. Used to interchange data + self.path = "/tmp/engine" + ## Engine ID. A number to identify which MPI rank is the engine executed from. + self.id = idIn + ## Engine execution file absolute path + self.run = "/home/engine/engine.py" + ## Engine status. A logical variable to check the status of the engine. + self.up = False + ## Method or specific density matrix solver + self.method = "Diag" + ## Accelerator (library or specific computer architecture) + self.accel = "No" + + + + diff --git a/src/sedacs/evals.py b/src/sedacs/evals.py old mode 100755 new mode 100644 diff --git a/src/sedacs/evals_dvals.py b/src/sedacs/evals_dvals.py new file mode 100644 index 00000000..5df588f8 --- /dev/null +++ b/src/sedacs/evals_dvals.py @@ -0,0 +1,72 @@ +""" +evals_dvals.py +==================================== +Some functions to collect evals and dvals from multiple system parts at a given MPI rank + +So far: Initital "collect_evals" and "collect_dvals" +for nonorthogonal TB +""" + +import numpy as np +from sedacs.message import * + +__all__ = ["collect_evals", "collect_dvals"] + + +def collect_evals(evalsOnRank, evals, verb=False): + """ + Collects eigenvalues (evals) from multiple system parts at a given MPI rank. + + Paremeters + ---------- + evalsOnRank : 1D numpy array + Eigenvalues which have been collected at the current rank. + evals : numpy 1D array + Eigenvalues to be collected from each core+halo part. + verb : bool, optional + If set to True information is printed. + + Returns + ------- + evalsOnRank : 1D numpy array + Eigenvalues which have been collected at the current rank. + """ + if verb: + status_at("collect_evals", "Collecting evals") + + if evalsOnRank is None: + evalsOnRank = evals + else: + evalsOnRank = np.append(evalsOnRank, evals) + + return evalsOnRank + + +def collect_dvals(dvalsOnRank, dvals, verb=False): + """ + Collects dvals from multiple system parts at a given MPI rank. + Notes: dvals are the contributions to the eigenvectors of the full system from each core+halo part. + + Paremeters + ---------- + dvalsOnRank : 1D numpy array + Dvals which have been collected at the current rank. + dvals : numpy 1D array + Dvals to be collected from each core+halo part. + verb : bool, optional + If set to True information is printed. + + Returns + ------- + dvalsOnRank : 1D numpy array + Dvals which have been at the current rank. + """ + if verb: + status_at("collect_dvals", "Collecting dvals") + + if dvalsOnRank is None: + dvalsOnRank = dvals + else: + dvalsOnRank = np.append(dvalsOnRank, dvals) + + return dvalsOnRank diff --git a/src/sedacs/ewald/PME_torch.py b/src/sedacs/ewald/PME_torch.py index 4c8e13b8..3718fd66 100644 --- a/src/sedacs/ewald/PME_torch.py +++ b/src/sedacs/ewald/PME_torch.py @@ -1,6 +1,6 @@ import torch import math -from sedacs.ewald import ewald_real, CONV_FACTOR, ewald_self_energy +from sedacs.ewald import ewald_real, CONV_FACTOR, ewald_self_energy, ewald_real_screening from typing import Optional, Tuple, List, Union def b(m, order=4): @@ -141,8 +141,11 @@ def calculate_PME_ewald( alpha: float, cutoff: float, PME_init_data: Tuple[Union[List, Tuple], torch.Tensor, torch.Tensor, int], - calculate_forces: int, - calculate_dq: int = 0 + hubbard_u: torch.Tensor = None, + atomtypes: torch.Tensor = None, + calculate_forces: int = 0, + calculate_dq: int = 0, + screening: int = 0 ) -> Tuple[float, Optional[torch.Tensor], Optional[torch.Tensor]]: """ Computes the total Ewald sum energy using Particle Mesh Ewald (PME). @@ -191,10 +194,20 @@ def calculate_PME_ewald( dq = None forces = None - my_e_real, my_f_real, my_dq_real = ewald_real(nbr_inds, nbr_disp_vecs, - nbr_dists, charges, alpha, - cutoff, - calculate_forces, calculate_dq) + if screening: + my_e_real, my_f_real, my_dq_real = ewald_real_screening(nbr_inds, nbr_disp_vecs, + nbr_dists, charges, hubbard_u, atomtypes, alpha, + cutoff, + calculate_forces, calculate_dq) + + # if my_f_real is not None and my_f_real.device.type == 'cuda': + # my_f_real = my_f_real.T.contiguous() + + else: + my_e_real, my_f_real, my_dq_real = ewald_real(nbr_inds, nbr_disp_vecs, + nbr_dists, charges, alpha, + cutoff, + calculate_forces, calculate_dq) if calculate_dq: charges.grad = None charges.requires_grad = True @@ -224,4 +237,4 @@ def calculate_PME_ewald( - \ No newline at end of file + diff --git a/src/sedacs/ewald/__init__.py b/src/sedacs/ewald/__init__.py index 43ae6ef9..490a01f5 100644 --- a/src/sedacs/ewald/__init__.py +++ b/src/sedacs/ewald/__init__.py @@ -28,6 +28,7 @@ ewald_energy = impl.ewald_energy ewald_energy_torch = torch_impl.ewald_energy ewald_real = impl.ewald_real +ewald_real_screening = impl.ewald_real_screening ewald_real_torch = torch_impl.ewald_real ewald_kspace_part1 = impl.ewald_kspace_part1 ewald_kspace_part2 = impl.ewald_kspace_part2 diff --git a/src/sedacs/ewald/ewald_torch.py b/src/sedacs/ewald/ewald_torch.py index e6c8ae73..81296025 100644 --- a/src/sedacs/ewald/ewald_torch.py +++ b/src/sedacs/ewald/ewald_torch.py @@ -4,7 +4,7 @@ import time from typing import Optional, Tuple from .util import CONV_FACTOR - + @torch.compile def ewald_real( nbr_inds: torch.Tensor, @@ -71,6 +71,127 @@ def ewald_real( return torch.sum(res) / 2.0, f, de_dq +@torch.compile +def ewald_real_screening(nbr_inds, nbr_diff_vecs, nbr_dists, charges, hubbard_u, atomtypes, + alpha: float, cutoff: float, calculate_forces: int, + calculate_dq: int): + """ + Computes the real-space contribution with the Hubbard-U screening correction to the Ewald summation. + + This function calculates the electrostatic interaction energy in the real-space + portion of the Ewald summation. It also optionally computes forces and derivatives + with respect to charge if `calculate_forces` or `calculate_dq` are set. + + Args: + nbr_inds (torch.Tensor): Indices of neighboring atoms. Shape: `(N, K)`, where: + - `N` is the number of local atoms. + - `K` is the maximum number of neighbors per atom. + nbr_diff_vecs (torch.Tensor): Displacement vectors to neighbors. Shape: `(3, N, K)`, where: + - `3` represents the x, y, and z components of the displacement. + - `N` is the number of local atoms. + - `K` is the number of neighbors per atom. + nbr_dists (torch.Tensor): Distances to neighboring atoms. Shape: `(N, K)`. + hubbard_u (torch.Tensor): Hubbard U values for each atom. Shape: `(N,)`. + atomtypes (torch.Tensor): Atomic types for each atom. Shape: `(N,)`. + charges (torch.Tensor): Atomic charge values. Shape: `(N,)`. + alpha (float): Ewald screening parameter (scalar). + cutoff (float): Cutoff distance for interactions (scalar). + calculate_forces (int): Flag to compute forces (`1` for True, `0` for False). + calculate_dq (int): Flag to compute charge derivatives (`1` for True, `0` for False). + + Returns: + Tuple[float, Optional[torch.Tensor], Optional[torch.Tensor]]: + - **(float)** Real-space energy contribution (scalar). + - **(torch.Tensor, shape `(3, N)`)** Forces on atoms if `calculate_forces` is enabled, otherwise `None`. + - **(torch.Tensor, shape `(N,)`)** Charge derivatives if `calculate_dq` is enabled, otherwise `None`. + """ + # TODO: finalize DUMMY_ATOM_IND + KECONST = 14.3996437701414 + device = nbr_dists.device + dtype = nbr_dists.dtype + + one = torch.tensor(1.0, dtype=dtype, device=device) + zero = torch.tensor(0.0, dtype=dtype, device=device) + + DUMMY_NBR_IND = -1 + # symbols = torch.Tensor(sy.symbols)[atomtypes] + mask = ((nbr_inds != DUMMY_NBR_IND) & (nbr_dists <= cutoff)) + same_element_mask = mask & (atomtypes.unsqueeze(1) == atomtypes[nbr_inds]) # (Nr_atoms, Max_Nr_Neigh) + different_element_mask = mask & ~same_element_mask + + TFACT = 16.0 / (5.0 * KECONST) + #TI = TFACT * U.unsqueeze(1) * mask # (Nr_atoms, Max_Nr_Neigh) + TI = torch.where(mask, TFACT * hubbard_u.unsqueeze(1) * mask, one) + TI2 = TI * TI + TI3 = TI2 * TI + TI4 = TI2 * TI2 + TI6 = TI4 * TI2 + + SSA = TI + SSB = TI3 / 48.0 + SSC = 3.0 * TI2 / 16.0 + SSD = 11.0 * TI / 16.0 + SSE = 1.0 + + MAGR = torch.where(mask, nbr_dists, one) + MAGR2 = MAGR * MAGR + Z = abs(alpha * MAGR) + NUMREP_ERFC = torch.special.erfc(Z) + + J0 = torch.where(mask, NUMREP_ERFC / MAGR, zero) + + EXPTI = torch.exp(-TI * MAGR) + + J0[same_element_mask] = J0[same_element_mask] - (EXPTI * \ + (SSB * MAGR2 + SSC * MAGR + SSD + SSE / MAGR))[same_element_mask] + + #TJ = TFACT * U[nbr_inds] * different_element_mask # (Nr_atoms, Max_Nr_Neigh) + TJ = torch.where(different_element_mask, TFACT * hubbard_u[nbr_inds] * different_element_mask, one) + TJ2 = TJ * TJ + TJ4 = TJ2 * TJ2 + TJ6 = TJ4 * TJ2 + EXPTJ = torch.exp(-TJ * MAGR) + TI2MTJ2 = TI2 - TJ2 + TI2MTJ2 = torch.where(different_element_mask, TI2MTJ2, one) + SA = TI + SB = EXPTI * TJ4 * TI / 2.0 / TI2MTJ2 / TI2MTJ2 + SC = EXPTI * (TJ6 - 3.0 * TJ4 * TI2) / TI2MTJ2 / TI2MTJ2 / TI2MTJ2 + SD = TJ + SE = EXPTJ * TI4 * TJ / 2.0 / TI2MTJ2 / TI2MTJ2 + SF = EXPTJ * (-(TI6 - 3.0 * TI4 * TJ2)) / TI2MTJ2 / TI2MTJ2 / TI2MTJ2 + J0[different_element_mask] = J0[different_element_mask] - (1.0 * (SB - SC / MAGR) + \ + 1.0 * (SE - SF / MAGR))[different_element_mask] + + energy = charges[:, None] * J0 * charges[nbr_inds] + + if calculate_forces: + nbr_diff_vecs = torch.transpose(nbr_diff_vecs, 0, 2).contiguous() + nbr_diff_vecs = torch.transpose(nbr_diff_vecs, 0, 1).contiguous() + alpha2 = alpha * alpha + DC = torch.where(mask.unsqueeze(2), nbr_diff_vecs / nbr_dists.unsqueeze(2), zero) + CA = torch.where(mask, NUMREP_ERFC / MAGR, zero) + CA = CA + 2.0 * alpha * torch.exp(-alpha2 * MAGR2) / math.sqrt(math.pi) + FORCE = -torch.sum((charges[:, None] * charges[nbr_inds] * \ + torch.where(mask, CA / MAGR, zero)).unsqueeze(2) * \ + DC * mask.unsqueeze(2), dim=1) + + FORCE = FORCE + torch.sum(((charges[:, None] * charges[nbr_inds] * EXPTI) * \ + ((torch.where(same_element_mask, SSE / MAGR2, zero) - 2.0 * SSB * MAGR - SSC) \ + + SSA * (SSB * MAGR2 + SSC * MAGR + SSD + torch.where(same_element_mask, SSE / MAGR, zero)))).unsqueeze(2) * \ + DC * same_element_mask.unsqueeze(2), dim=1) + FORCE = FORCE + torch.sum((charges[:, None] * charges[nbr_inds] * ((1.0 * (SA * (SB - torch.where(different_element_mask, SC / MAGR, zero)) - \ + torch.where(different_element_mask, SC / MAGR2, zero))) + (1.0 * (SD * (SE - torch.where(different_element_mask, SF / MAGR, zero)) - \ + torch.where(different_element_mask, SF / MAGR2, zero))))).unsqueeze(2) * DC * different_element_mask.unsqueeze(2), dim=1) + + else: + FORCE = None + + if calculate_dq: + COULOMBV = torch.sum(J0 * charges[nbr_inds], dim=1) + else: + COULOMBV = None + + return torch.sum(energy) / 2.0, FORCE, COULOMBV diff --git a/src/sedacs/ewald/ewald_triton.py b/src/sedacs/ewald/ewald_triton.py index c2c0386f..e542f0ad 100644 --- a/src/sedacs/ewald/ewald_triton.py +++ b/src/sedacs/ewald/ewald_triton.py @@ -4,6 +4,7 @@ import time from .ewald_torch import ewald_energy as torch_ewald_energy from .ewald_torch import ewald_real as torch_ewald_real +from .ewald_torch import ewald_real_screening as torch_ewald_real_screening from .ewald_torch import ewald_kspace_part1 as torch_ewald_kspace_part1 from .ewald_torch import ewald_kspace_part2 as torch_ewald_kspace_part2 from .ewald_torch import ewald_self_energy @@ -470,6 +471,143 @@ def ewald_real_space_kernel(out_en_ptr, out_f_ptr, real_energy = tl.sum(res) / 2.0 tl.atomic_add(out_en_ptr, real_energy) +@triton.jit +def ewald_real_space_screening_kernel(out_en_ptr, out_f_ptr, + out_dq_ptr, + nbrs_ptr, nbr_dists_ptr, + dx_ptr, dy_ptr, dz_ptr, + q_ptr, hubbard_u_ptr, atomtypes_ptr, + alpha: float, + cutoff: float, + N: int, M: int, + calculate_forces: tl.constexpr, + calculate_dq: tl.constexpr, + BLOCK_SIZE: tl.constexpr): + ''' + Assumes tensors to be allocated in a contiguous manner + ''' + row_idx = tl.program_id(0) + pi = 3.141592653589793 + KECONST = 14.3996437701414 + + row_stride = M + dist_start_ptr = nbr_dists_ptr + row_idx * row_stride + col_offsets = tl.arange(0, BLOCK_SIZE) + dist_ptrs = dist_start_ptr + col_offsets + my_dists = tl.load(dist_ptrs, mask=col_offsets < M, other=0.0) # will be multiplied by 0 if out of bound + nbr_start_ptr = nbrs_ptr + row_idx * row_stride + nbr_ptrs = nbr_start_ptr + col_offsets + my_nbrs = tl.load(nbr_ptrs, mask=col_offsets < M, other=N) + + atomtype = tl.load(atomtypes_ptr + row_idx, mask=row_idx < N, other=-1) + mask = (col_offsets < M) & (my_nbrs < N) & (my_nbrs != -1) & (my_dists < cutoff) + atomtypes = tl.load(atomtypes_ptr + my_nbrs, mask= mask, other=-1) + same_element_mask = mask & (atomtype == atomtypes) + different_element_mask = mask & ~same_element_mask + + nbr_qs = tl.load(q_ptr + my_nbrs, mask=mask, other=0.0) + my_q = tl.load(q_ptr + row_idx, mask=row_idx < N, other=0.0) + + TFACT = 16.0 / (5.0 * KECONST) + TI = tl.load(hubbard_u_ptr + row_idx, mask=row_idx < N, other=0.0) + #TI = TFACT * tl.where(mask, TI, 1.0) + #TI = tl.where(mask, TFACT * TI, 1.0) + TI = TFACT * TI + TI2 = TI * TI + TI3 = TI2 * TI + TI4 = TI2 * TI2 + TI6 = TI4 * TI2 + + SSA = TI + SSB = TI3 / 48.0 + SSC = 3.0 * TI2 / 16.0 + SSD = 11.0 * TI / 16.0 + SSE = 1.0 + + MAGR = tl.where(mask, my_dists, 0.0) + MAGR2 = MAGR * MAGR + Z = tl.abs(alpha * MAGR) + NUMREP_ERFC = 1.0 - tl.erf(Z) + + J0 = tl.where(mask, NUMREP_ERFC / my_dists, 0.0) + + EXPTI = tl.exp(-TI * MAGR) + + J0 = J0 - tl.where(same_element_mask, (EXPTI * \ + (SSB * MAGR2 + SSC * MAGR + SSD + SSE / MAGR)), 0.0) + + TJ = tl.load(hubbard_u_ptr + my_nbrs, mask = different_element_mask, other=0.0) + #TJ = TFACT * tl.load(hubbard_u_ptr + my_nbrs, mask = different_element_mask, other=1.0) + #TJ = tl.where(different_element_mask, TFACT * TJ, 1.0) + TJ = TFACT * TJ + TJ2 = TJ * TJ + TJ4 = TJ2 * TJ2 + TJ6 = TJ4 * TJ2 + EXPTJ = tl.exp(-TJ * MAGR) + TI2MTJ2 = TI2 - TJ2 + TI2MTJ2 = tl.where(different_element_mask, TI2MTJ2, 1.0) + SA = TI + SB = EXPTI * TJ4 * TI / 2.0 / TI2MTJ2 / TI2MTJ2 + SC = EXPTI * (TJ6 - 3.0 * TJ4 * TI2) / TI2MTJ2 / TI2MTJ2 / TI2MTJ2 + SD = TJ + SE = EXPTJ * TI4 * TJ / 2.0 / TI2MTJ2 / TI2MTJ2 + SF = EXPTJ * (-(TI6 - 3.0 * TI4 * TJ2)) / TI2MTJ2 / TI2MTJ2 / TI2MTJ2 + + J0 = J0 - tl.where(different_element_mask, (1.0 * (SB - SC / MAGR) + \ + 1.0 * (SE - SF / MAGR)), 0.0) + + energy = my_q * J0 * nbr_qs + + # Force calculation + if calculate_forces: + disp_x_ptrs = dx_ptr + row_idx * row_stride + col_offsets + disp_y_ptrs = dy_ptr + row_idx * row_stride + col_offsets + disp_z_ptrs = dz_ptr + row_idx * row_stride + col_offsets + dx_disps = tl.load(disp_x_ptrs, mask=col_offsets < M) + dy_disps = tl.load(disp_y_ptrs, mask=col_offsets < M) + dz_disps = tl.load(disp_z_ptrs, mask=col_offsets < M) + + alpha2 = alpha * alpha + DC_x = tl.where(mask, dx_disps / my_dists, 0.0) + DC_y = tl.where(mask, dy_disps / my_dists, 0.0) + DC_z = tl.where(mask, dz_disps / my_dists, 0.0) + CA = tl.where(mask, NUMREP_ERFC / MAGR, 0.0) + CA = CA + 2.0 * alpha * tl.exp(-alpha2 * MAGR2) / tl.sqrt(pi) + factor = tl.where(mask, -my_q * nbr_qs * CA / MAGR, 0.0) + + factor = factor + same_element_mask * my_q * nbr_qs * EXPTI * \ + ((tl.where(same_element_mask, SSE / MAGR2, 0.0) - 2.0 * SSB * MAGR - SSC) \ + + SSA * (SSB * MAGR2 + SSC * MAGR + SSD + tl.where(same_element_mask, SSE / MAGR, 0.0))) + + factor = factor + different_element_mask * my_q * nbr_qs * ((1.0 * (SA * (SB - tl.where(different_element_mask, SC / MAGR, 0.0)) - \ + tl.where(different_element_mask, SC / MAGR2, 0.0))) + (1.0 * (SD * (SE - tl.where(different_element_mask, SF / MAGR, 0.0)) - \ + tl.where(different_element_mask, SF / MAGR2, 0.0)))) + fx = factor * DC_x + fy = factor * DC_y + fz = factor * DC_z + + fx = tl.sum(fx) + fy = tl.sum(fy) + fz = tl.sum(fz) + + out_fx_ptrs = out_f_ptr + row_idx + out_fy_ptrs = out_f_ptr + N + row_idx + out_fz_ptrs = out_f_ptr + 2*N + row_idx + #TODO: do we really need atomic add here if the block size covers all columns? + # test this to make sure + tl.store(out_fx_ptrs, fx, mask=row_idx < N) + tl.store(out_fy_ptrs, fy, mask=row_idx < N) + tl.store(out_fz_ptrs, fz, mask=row_idx < N) + + if calculate_dq: + COULOMBV = tl.sum(J0 * nbr_qs) + out_dq_ptrs = out_dq_ptr + row_idx + tl.store(out_dq_ptrs, COULOMBV, mask=row_idx < N) + + #Energy calculation + real_energy = tl.sum(energy) / 2.0 + tl.atomic_add(out_en_ptr, real_energy) + def ewald_real( nbr_inds: torch.Tensor, nbr_diff_vecs: torch.Tensor, @@ -548,6 +686,53 @@ def ewald_real( ) return y.item(), out_f, out_dq +def ewald_real_screening(nbr_inds, nbr_diff_vecs, nbr_dists, q_vals, hubbard_u_vals, atomtypes, + alpha: float, + cutoff: float, + calculate_forces: int, + calculate_dq: int, + out_f = None, out_dq = None): + ''' + nbr_disp_vecs: 3, N, M + ''' + # call the pytorch function if the tensors are on CPU + if nbr_dists.device.type == 'cpu': + return torch_ewald_real_screening(nbr_inds, nbr_diff_vecs, nbr_dists, q_vals, + hubbard_u_vals, atomtypes, alpha, cutoff, calculate_forces, + calculate_dq) + + _, M = nbr_inds.shape + N = len(q_vals) + BLOCK_SIZE = triton.next_power_of_2(M) + if calculate_forces and out_f == None: + #out_f = torch.zeros((my_lcl_N, 3), device=nbr_dists.device).type(nbr_dists.dtype) + out_f = torch.zeros((3, N), device=nbr_dists.device).type(nbr_dists.dtype) + if calculate_dq and out_dq == None: + out_dq = torch.zeros((N, ), device=nbr_dists.device).type(nbr_dists.dtype) + y = torch.zeros((1,), device=nbr_dists.device).type(torch.float64) + ewald_real_space_screening_kernel[(N,)]( + y, + out_f, + out_dq, + nbr_inds, + nbr_dists, + nbr_diff_vecs[0], + nbr_diff_vecs[1], + nbr_diff_vecs[2], + q_vals, + hubbard_u_vals, + atomtypes, + alpha, + cutoff, + N, + M, + calculate_forces, + calculate_dq, + BLOCK_SIZE=BLOCK_SIZE + ) + + return y.to(nbr_dists.dtype).item(), out_f, out_dq + def ewald_energy( positions: torch.Tensor, cell: torch.Tensor, diff --git a/src/sedacs/file_io.py b/src/sedacs/file_io.py old mode 100755 new mode 100644 index b0d84beb..d39431e9 --- a/src/sedacs/file_io.py +++ b/src/sedacs/file_io.py @@ -1,5 +1,6 @@ import sys import pathlib +from collections import defaultdict from sedacs.types import ArrayLike @@ -15,13 +16,10 @@ "read_pdb_file", "write_pdb_coordinates", "are_files_equivalent", + "read_latte_tbparams" ] -## Coordinates main reader -# @brief This will read the coodinates of a chemical system (so far only xyz and pdb -# are available). -# def read_coords_file(fileName: str, lib: str ="None", verb=True) -> tuple[ArrayLike, ArrayLike, ArrayLike, ArrayLike]: @@ -345,14 +343,6 @@ def write_xyz_coordinates(fileName: str, # N 7.1 14.1 21.1 0.56 # \endverbatim -# -# @param fileName File name of the xyz trajectorey. Example: "traj.xyz" -# @param lib If using a particular library. Default is "None" -# @param verb Verbosity. If set to True will output relevant information. -# @return elems Symbol for each atom type. Symbol for first atom type = symbols[0] -# @return coords Position for every atoms. z-coordinate of atom 1 = coords[0,2] -# @return values Index type for each atom in the system. Values (e.g. charges) for atoms -# def read_xyz_trajectory(fileName: str, lib: str = "None", verb: bool = True) -> tuple[ArrayLike, ArrayLike, ArrayLike]: @@ -615,3 +605,41 @@ def are_files_equivalent(file1: str, if line1.strip() != line2.strip(): return False return True + +def read_latte_tbparams(file): + """ + Reads the TB parameters for LATTE from a file. + + Parameters + ---------- + file : str + Path to the TB parameters file. + + Returns + ------- + tbparams : dict + Dictionary containing the TB parameters for each element. + Each element is a key, and its value is another dictionary with the parameters. + """ + tbparams = defaultdict(dict) + with open(file, "r") as f: + lines = f.readlines() + for line in lines[2:]: + line = line.split() + if len(line) != 13: + continue + element = line[0] + tbparams[element]["basis"] = line[1] + tbparams[element]["Numel"] = float(line[2]) + tbparams[element]["Es"] = float(line[3]) + tbparams[element]["Ep"] = float(line[4]) + tbparams[element]["Ed"] = float(line[5]) + tbparams[element]["Ef"] = float(line[6]) + tbparams[element]["Mass"] = float(line[7]) + tbparams[element]["HubbardU"] = float(line[8]) + tbparams[element]["Wss"] = float(line[9]) + tbparams[element]["Wpp"] = float(line[10]) + tbparams[element]["Wdd"] = float(line[11]) + tbparams[element]["Wff"] = float(line[12]) + + return tbparams diff --git a/src/sedacs/geometry.py b/src/sedacs/geometry.py old mode 100755 new mode 100644 diff --git a/src/sedacs/graph.py b/src/sedacs/graph.py old mode 100755 new mode 100644 index b7935244..1416c1e6 --- a/src/sedacs/graph.py +++ b/src/sedacs/graph.py @@ -29,7 +29,7 @@ # a neighbor list. # @param coords System coordinates # @param nl Neighbor list `nl[i,0]` = total number of neighbors. -# `nl[i,1:nl[i,0]]` = neigbors of i. Self neighbor i to i is not included explicitly. +# `nl[i,1:nl[i,0]+1]` = neigbors of i. Self neighbor i to i is not included explicitly. # @param radius Radius Cutoff to search for the neighbors # @param maxDeg Max degrees allowed for each none # @param verb Verbosity mode @@ -268,7 +268,6 @@ def collect_graph_from_rho_PYSEQM(graph,rho,thresh,nnodes,maxDeg,indices,hindex= return graph - ## Collect a graph from DMs # @brief This will build a graph from small DMs # @param rho Density matrix. This is a 2D numpy array. @@ -281,109 +280,44 @@ def collect_graph_from_rho_PYSEQM(graph,rho,thresh,nnodes,maxDeg,indices,hindex= # @return graph The graph in 2D numpy array where `graph[i,k]` is the kth neighbor # of node i. NOTE: The 0 entry of every row is reserved to store the degree of every node. # -def collect_graph_from_rho(graph,rho,thresh,nnodes,maxDeg,indicesCoreHalos,hindex=None,verb=False): - - rhoDim = len(rho[:,0]) - if (graph is None): - graph = np.zeros((nnodes,maxDeg+1),dtype=np.int16) - 1 - - #print('graph', graph[11]) +def collect_graph_from_rho(graph, rho, thresh, nnodes, maxDeg, indicesCoreHalos, ncores, hindex=None, verb=False): + rhoDim = len(rho[:, 0]) + if graph is None: + graph = np.zeros((nnodes, maxDeg + 1), dtype=int) weights = np.zeros((nnodes)) nch = len(indicesCoreHalos) - ki_ = 0 - - if type(rho) is not np.ndarray: - rho = rho.numpy().astype(np.float32) - # Precompute the slice lengths for all j - slice_lengths = hindex[np.array(indices) + 1] - hindex[indices] - # Vectorize the extraction of slices from rho - cumsum_lengths = np.cumsum(np.r_[0, slice_lengths[:-1]]) - max_length = np.max(slice_lengths) - slice_indices = cumsum_lengths[:, None] + np.arange(max_length) - # Mask to avoid out-of-bounds indexing - valid_mask = slice_indices < cumsum_lengths[:, None] + slice_lengths[:, None] - valid_indices = slice_indices[valid_mask] + ki = 0 for i in range(ncores): ii = indicesCoreHalos[i] # Recovering the connections we already have weights[:] = 0.0 + for j in range(1, graph[ii, 0]): + jj = graph[ii, j] + weights[jj] = thresh + + # Computing the new weights by rho + for oi in range(hindex[ii], hindex[ii + 1]): + kj = 0 + for j in range(nch): + jj = indicesCoreHalos[j] + for oj in range(hindex[jj], hindex[jj + 1]): + weights[jj] = weights[jj] + abs(rho[ki, kj]) + kj = kj + 1 + ki = ki + 1 + + # Reasigning the connections to ii by the merged weights (the ones computed + # from rho and the ones already existing. + k = 0 + for jj in range(nnodes): # $$$ ??? this cycle could be interrupted ??? + if (ii != jj) and (weights[jj] >= thresh): + k = k + 1 + if k >= maxDeg + 1: + raise ValueError(f"Max Degree parameter is too small: {maxDeg}") + graph[ii, k] = jj - ### - j = np.arange(1, graph[ii,0]+1) - weights[graph[ii,j]] = thresh - - ### - ki_old = ki_ - ki_ = ki_ + hindex[ii+1] - hindex[ii] - ki_ar = np.arange(ki_old, ki_,1) - kj = 0 # Initialize kj - - flat_rho_slices = rho[ki_ar][:, kj + valid_indices] - expanded_rho_slices = np.zeros((len(ki_ar),len(slice_lengths), max_length), dtype=rho.dtype) - expanded_rho_slices[:,valid_mask] = flat_rho_slices - abs_sums = np.sum(np.abs(expanded_rho_slices)**2, axis=(0,2))**0.5 - np.add.at(weights, indices, abs_sums) - - mask = (np.arange(nnodes) != ii) & (weights >= thresh) - valid_jj_indices = np.nonzero(mask)[0] - k = len(valid_jj_indices) - if k > maxDeg: - print("!!!ERROR: Max Degree parameter is too small") - exit(0) - graph[ii, 1:k+1] = valid_jj_indices[:maxDeg] graph[ii, 0] = k - # if sum(abs(weights1-weights)) > 1e-14: - # np.save( "weights.npy", weights,) - # np.save( "indices.npy", indices,) - # np.save( "rho.npy", rho,) - - # print('!!!NONZERO', sum(abs(weights1-weights)), ii, ki) - # exit(0) - ### - - ## - # for j in range(1,graph[ii,0]): # $$$ what does it do? It never enters this loop - # jj = graph[ii,j] - # weights[jj] = thresh - # ## - - # # Computing the new weights by rho - # ## $$$ vectorized this ### - # for oi in range(hindex[ii],hindex[ii+1]): - # kj = 0 - # for j in range(nats): - # jj = indices[j] - # for oj in range(hindex[jj],hindex[jj+1]): - # weights[jj] = weights[jj] + abs(rho[ki,kj])#**2 - # kj = kj + 1 - # #weights[jj] = weights[jj]**0.5 - # ki = ki + 1 - # ## - - - # # Reasigning the connections to ii by the merged weights (the ones computed - # # from rho and the ones already existing. - - # ## $$$ vectorized this ### - # k = 0 - # for jj in range(nnodes): # $$$ ??? this cycle could be interrupted ??? - # if ii ==0 and (jj == 4 or jj == 7): - # print(weights[jj]) - # if((ii != jj) and (weights[jj] >= thresh)): - # k = k + 1 - # if(k >= maxDeg + 1): - # print("!!!ERROR: Max Degree parameter is too small") # $$$ any way to use a warning instead of an error ? - # exit(0) - # graph[ii,k] = jj - # if ii == 0: - # print('In graph',graph[ii][0:10]) - # if verb: - # exit(0) - # graph[ii,0] = k - - return graph diff --git a/src/sedacs/graph_partition.py b/src/sedacs/graph_partition.py old mode 100755 new mode 100644 index 68395ff1..5578d170 --- a/src/sedacs/graph_partition.py +++ b/src/sedacs/graph_partition.py @@ -1329,12 +1329,11 @@ def get_coreHaloIndices(core, graph, njumps, eng=None): nc1 = nch for k in range(nc1): i = coreHalo[k] - degI = len(graph[i, :]) - for kk in range(1, degI): + degI = graph[i, 0] + for kk in range(1, degI+1): # $$$ also this cycles needs to be interrupted when reaching -1 ??? j = graph[i, kk] - if (j != -1) & (nx[j] == False): - # print(i,j) + if (not nx[j]): nch = nch + 1 coreHalo.append(j) nx[j] = True diff --git a/src/sedacs/interface/pyseqm.py b/src/sedacs/interface/pyseqm.py index abff2afe..9aa0aff9 100644 --- a/src/sedacs/interface/pyseqm.py +++ b/src/sedacs/interface/pyseqm.py @@ -6,6 +6,7 @@ from sedacs.types import ArrayLike from sedacs.parser import Input +import torch try: import seqm; PYSEQM = True @@ -23,7 +24,6 @@ from seqm.seqm_functions.pack import * from seqm.seqm_functions.energy import * seqm.seqm_functions.scf_loop.debug=False - import torch import time except: PYSEQM = False @@ -83,7 +83,7 @@ def __init__(self, self.rho0xj_whole[B] =self.molecule_whole.parameters['rho_core'][self.molecule_whole.idxj][B] def get_coreHalo_ham_inds(partIndex: ArrayLike, - partCoreHaloIndex: ArryayLike, + partCoreHaloIndex: ArrayLike, sdc: Input, sy, subSy, @@ -151,7 +151,7 @@ def get_nucAB_energy_pyseqm(Z, Wrapper function for the pyseqm nuclear repulsion routines. see pyseqm documentation. Not intended for use outside the curated PYSEQM routines. """ - return pair_nuclear_energy(Z, const, nmol, ni, nj, idxi, idxj, rij, \ + return pair_nuclear_energy(Z, const, nmol, ni, nj, idxi, idxj, rij, \ rho0xi,rho0xj,alp, chi, gam=gam, method=method, parameters=parnuc) def get_total_energy_pyseqm(nmol, @@ -163,7 +163,7 @@ def get_total_energy_pyseqm(nmol, Not intended for use outside the curated PYSEQM routines. """ - return total_energy(nmol, pair_molid, EnucAB, Eelec) + return total_energy(nmol, pair_molid, EnucAB, Eelec) def get_full_fock_pyseqm(nmol, molsize, diff --git a/src/sedacs/interface_modules.py b/src/sedacs/interface_modules.py index 420798c4..f8c4d138 100644 --- a/src/sedacs/interface_modules.py +++ b/src/sedacs/interface_modules.py @@ -1,8 +1,16 @@ +""" +interface_modules.py +==================================== +Routines to handle the interface with the engines. +""" + import ctypes import os import numpy as np -from sedacs.message import * +from sedacs.message import * +from sedacs.globals import * +from sedacs.periodic_table import PeriodicTable import sys from sedacs.engine import Engine from sedacs.globals import * @@ -11,58 +19,45 @@ # import the shared library try: fortlibFileName = os.environ["PROXYA_FORTRAN_PATH"] + "/proxya_fortran.so" -# fortlib = True + fortlib = True except Exception as e: fortlib = False -try: +try: pylibFileName = os.environ["PROXYA_PYTHON_PATH"] pylib = True except Exception as e: pylib = False -# # try: -# # #fortlib = ctypes.CDLL(fortlibFileName) -# # get_hamiltonian_fortran = fortlib.proxya_get_hamiltonian -# # get_density_matrix_fortran = fortlib.proxya_get_density_matrix -# # except Exception as e: -# # fortlib = None -# # -if( (not fortlib) and (not pylib)): - print(fortlib,pylib) - error_at("interface_modules","No specific fortran or python library exists") +if (not fortlib) and (not pylib): + print(fortlib, pylib) + error_at("interface_modules", "No specific fortran or python library exists") raise e -# try: - # from proxies.python.first_level import get_hamiltonian_proxy - # from proxies.python.first_level import get_density_matrix_proxy -# except Exception as e: - # pythlib = None - # raise e - -try: - from proxies.python.first_level import get_hamiltonian_proxy - from proxies.python.first_level import get_density_matrix_proxy - - import inspect - print(inspect.getfile(get_density_matrix_proxy)) - - print("here") +try: + from proxies.python.hamiltonian import get_hamiltonian_proxy + from proxies.python.density_matrix import get_density_matrix_proxy + from proxies.python.evals_dvals import get_evals_dvals_proxy - #from energy_and_forces import get_ppot_energy_expo_proxy - # #from energy_and_forces import get_ppot_forces_expo_proxy - # #from energy_and_forces import get_tb_forces_proxy from proxies.python.init_proxy import init_proxy_proxy - from proxies.python.energy_and_forces import build_coul_ham_proxy + from proxies.python.hamiltonian import build_coul_ham_proxy except Exception as e: pythlib = None - raise e + #raise e -__all__ = ["get_hamiltonian_module", "get_density_matrix_module", - "get_ppot_energy_expo", "get_ppot_forces_expo", "init_proxy", - "get_tb_forces_module","build_coul_ham_module" - ] +__all__ = [ + "get_hamiltonian_module", + "get_density_matrix_module", + "get_evals_dvals_module", + "get_energy_forces_module", + "get_ppot_energy_expo", + "get_ppot_forces_expo", + "init_proxy", + "get_tb_forces_module", + "build_coul_ham_module", +] + #Initialize the proxy code def init_proxy(symbols,orbs): @@ -71,61 +66,124 @@ def init_proxy(symbols,orbs): """ init_proxy_proxy(symbols,orbs) - -def build_coul_ham_module(eng,ham0,vcouls,types,charges,orbital_based,hindex,overlap=None,verb=False): + +def build_coul_ham_module( + eng, ham0, vcouls, types, charges, orbital_based, hindex, overlap=None, verb=False +): + """ + Interface to call external engine for adding Coulomb potential to the Hamiltonian matrix. + + Parameters + ---------- + eng : Engine object + Refer to engine.py for detailed information. + ham0 : 2D numpy array, dtype: float + The non-SCF Hamiltonian matrix. + vcouls : 1D numpy array, dtype: float + The Coulomb potential for each atom. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + charges : 1D numpy array, dtype: float + The Mulliken charges for each atom. + orbital_based : bool + If True, Coulomb potential for every orbitals will be expected. + hindex : list of int + The orbital index for each atom. The orbital indices for orbital i goes from `hindex[i]` to `hindex[i+1]-1`. + overlap : 2D numpy array, dtype: float, optional + Overlap matrix for nonorthogonal formulations. + verb : bool, optional + If True, enables verbose output. + + Returns + ------- + ham : 2D numpy array, dtype: float + The Hamiltonian matrix with the Coulomb potential added. + """ if eng.name == "ProxyAPython": - ham = build_coul_ham_proxy(ham0,vcouls,types,charges,orbital_based,hindex,overlap=overlap,verb=False) + ham = build_coul_ham_proxy( + ham0, + vcouls, + types, + charges, + orbital_based, + hindex, + overlap=overlap, + verb=False, + ) elif eng.name == "ProxyAFortran": - error_at("build_coul_ham_module","ProxyAFortran version not implemented yet") + error_at("build_coul_ham_module", "ProxyAFortran version not implemented yet") elif eng.name == "ProxyAC": - error_at("build_coul_ham_module","ProxyAC version not implemented yet") + error_at("build_coul_ham_module", "ProxyAC version not implemented yet") + elif eng.name == "LATTE": + # If using LATTE as engine, the coulombic potential would be added directly in the LATTE code. + ham = ham0 else: - error_at("build_coul_ham_module","No specific engine type defined") - - return ham + error_at("build_coul_ham_module", "No specific engine type defined") + return ham -def get_hamiltonian_module(eng: Engine, - coords: ArrayLike, - atomTypes: ArrayLike, - symbols: ArrayLike, - get_overlap: bool = True, - verb: bool = False): +def get_hamiltonian_module( + eng: Engine, + partIndex: int, + nparts: int, + norbs: int, + latticeVectors: ArrayLike, + coords: ArrayLike, + types: ArrayLike, + symbols: list[str], + get_overlap: bool = True, + verb: bool = False, + newsystem: bool = True, + keepmem: bool = False, +): """ - Get the Hamiltonian of the system. + Interface to call external engine for constructing a non-SCF Hamiltonian matrix. Parameters ---------- - eng : Engine - The engine to use. - coords : ArrayLike (Natoms, 3) - The coordinates of the atoms. - atomTypes: ArrayLike (Natoms, ) - The element type of each atom in the system. - symbols: ArrayLike - The unique chemical elements in the structure. - get_overlap : bool - Whether to get the overlap matrix. - verb : bool - Whether to print verbose output. + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + norbs : int + Total number of orbitals in the current partition. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + get_overlap : bool, optional + If True, computes the overlap matrix in addition to the Hamiltonian matrix. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. Returns ------- - hamiltonian : ArrayLike (Norb, Norb) - The Hamiltonian matrix. - - overlap : ArrayLike (Norb, Norb) - The overlap matrix. Only returned if get_overlap is True. + ham: 2D numpy array, dtype: float + The non-SCF Hamiltonian matrix. + overlap: 2D numpy array, dtype: float, optional + The overlap matrix, if requested. """ - - if eng.name == "ProxyAPython": - if(get_overlap): - hamiltonian, overlap = get_hamiltonian_proxy(coords,atomTypes,symbols,get_overlap=get_overlap,verb=verb) + if get_overlap: + hamiltonian, overlap = get_hamiltonian_proxy( + coords, types, symbols, get_overlap=get_overlap, verb=verb + ) else: - hamiltonian = get_hamiltonian_proxy(coords,atomTypes,symbols,get_overlap=get_overlap,verb=verb) + hamiltonian = get_hamiltonian_proxy( + coords, types, symbols, get_overlap=get_overlap, verb=verb + ) elif eng.name == "ProxyAFortran": nats = len(coords[:, 0]) @@ -149,88 +207,449 @@ def get_hamiltonian_module(eng: Engine, ] # Passing a pointer to Fotran coords_ptr = coords.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) - atomTypes_ptr = atomTypes.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + atomTypes_ptr = types.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) hamiltonian = np.zeros((norbs, norbs)) overlap = np.zeros((norbs, norbs)) ham_ptr = hamiltonian.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) over_ptr = overlap.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) err = get_hamiltonian_fortran( - ctypes.c_int(nats), ctypes.c_int(norbs), coords_ptr, atomTypes_ptr, ham_ptr, over_ptr, ctypes.c_bool(verb) + ctypes.c_int(nats), + ctypes.c_int(norbs), + coords_ptr, + atomTypes_ptr, + ham_ptr, + over_ptr, + ctypes.c_bool(verb), + ) + elif eng.name == "LATTE": + + # Import the shared library + latteLibFileName = os.environ["LATTE_PATH"] + "/liblatte.so" + + latteLib = ctypes.CDLL(latteLibFileName) + latte_compute_f = latteLib.latte_compute + + # Periodic table: We use this to pass the chemical atom types as integer instead of characters. + pt = PeriodicTable() + # In LATTE, compflag = 1 means we only want compute the non-SCF hamiltonian + compflag = 1 + # Getting the number of atoms through the coordinates array + nats = len(coords[:, 0]) + # Here we don't care about ncores, so we set it to norbs + ncores = norbs + + # Getting atomic numbers + # Get the number of distinct atom types through counting the elements in the symbols list + nTypes = len(symbols) + # Initializing the atomic numbers array + atomicNumbers = np.zeros((nTypes), dtype=np.int32) + # Initializing the atomTypes array + atomTypes32 = np.zeros((nats), dtype=np.int32) + # Filling the atomTypes array with the types array + atomTypes32[:] = types + # Filling the atomic numbers array with the atomic numbers corresponding to the symbols + for i in range(len(symbols)): + atomicNumbers[i] = pt.get_atomic_number(symbols[i]) + + # Vectorizing 2D arrays for C-Fortran interoperability + coordsFlat_in = np.zeros(3 * nats) # Vectorized coordinates + forcesFlat_out = np.zeros(3 * nats) # Vectorized forces + hamFlat_out = np.zeros(norbs * norbs) # Vectorized hamiltonian + overFlat_out = np.zeros(norbs * norbs) # Vectorized overlap + dmFlat_out = np.zeros(norbs * norbs) # Vectorized density matrix + evalsFlat_out = np.zeros(norbs) # We call this one Flat just for consistency + dvalsFlat_out = np.zeros(norbs) # Same here + chargesFlat_out = np.zeros(nats) # Same here + energyFlat_out = np.zeros(1) # Same here + + # Converting the coordinates array to a flat array for C-Fortran interoperability + for i in range(nats): + coordsFlat_in[3 * i] = coords[i, 0] + coordsFlat_in[3 * i + 1] = coords[i, 1] + coordsFlat_in[3 * i + 2] = coords[i, 2] + # Converting the lattice vectors array to a flat array for C-Fortran interoperability + latticeVectorsFlat = np.zeros((9)) + latticeVectorsFlat[0] = latticeVectors[0, 0] + latticeVectorsFlat[1] = latticeVectors[0, 1] + latticeVectorsFlat[2] = latticeVectors[0, 2] + + latticeVectorsFlat[3] = latticeVectors[1, 0] + latticeVectorsFlat[4] = latticeVectors[1, 1] + latticeVectorsFlat[5] = latticeVectors[1, 2] + + latticeVectorsFlat[6] = latticeVectors[2, 0] + latticeVectorsFlat[7] = latticeVectors[2, 1] + latticeVectorsFlat[8] = latticeVectors[2, 2] + # Initializing the Coulomb potential array with zeros + vcoulsFlat = np.zeros(nats) + + # Getting pointers to the input arrays + coords_ptr = coordsFlat_in.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + atomTypes_ptr = atomTypes32.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + atomicNumbers_ptr = atomicNumbers.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + latticeVectors_ptr = latticeVectorsFlat.ctypes.data_as( + ctypes.POINTER(ctypes.c_double) ) + vcouls_ptr = vcoulsFlat.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Getting pointers to the output arrays + ham_ptr = hamFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + over_ptr = overFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dm_ptr = dmFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + charges_ptr = chargesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + evals_ptr = evalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dvals_ptr = dvalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + energy_ptr = energyFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + forces_ptr = forcesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + # Call to the fortran funtion + err = latte_compute_f( + ctypes.c_int(compflag), + ctypes.c_int(partIndex + 1), + ctypes.c_int(nparts), + ctypes.c_int(norbs), + ctypes.c_int(ncores), + ctypes.c_int(nats), + ctypes.c_int(nats), + ctypes.c_int(nTypes), + ctypes.c_double(0.0), + ctypes.c_double(0.0), + vcouls_ptr, + coords_ptr, + latticeVectors_ptr, + atomTypes_ptr, + atomicNumbers_ptr, + ham_ptr, + over_ptr, + dm_ptr, + charges_ptr, + evals_ptr, + dvals_ptr, + energy_ptr, + forces_ptr, + ctypes.c_int(verb), + ctypes.c_int(newsystem), + ctypes.c_int(keepmem), + ) + + # Initializing 2D numpy arrays for the hamiltonian and overlap matrices + hamiltonian = np.zeros((norbs, norbs)) + overlap = np.zeros((norbs, norbs)) + # Filling the hamiltonian and overlap matrices with the flattened output arrays from the Fortran function + for i in range(norbs): + hamiltonian[:, i] = hamFlat_out[norbs * i : norbs + norbs * i] + overlap[:, i] = overFlat_out[norbs * i : norbs + norbs * i] + else: - error_at("get_hamiltonian_module","No specific engine type defined") + error_at("get_hamiltonian_module", "No specific engine type defined") - if(get_overlap): + if get_overlap: return hamiltonian, overlap else: return hamiltonian +def get_evals_dvals_modules( + eng, + partIndex, + nparts, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=None, + mu=None, + etemp=0.0, + verb=False, + newsystem=True, + keepmem=False, +): + """ + Interface to call external engine for computing eigenvalues and contributions (dvals) from each core+halo part to the eigenvectors of the full system. + + Parameters + ---------- + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + ham : 2D numpy array, dtype: float + The Hamiltonian matrix. + vcouls : numpy 1D array, dtype: float + The Coulomb potential for each atom. + nocc : int + Number of occupied orbitals. + norbsInCore : int, optional + Number of orbitals in the core region. + mu : float, optional + Chemical potential for the system. + etemp : float, optional + Electronic temperature for the system. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. + + Returns + ------- + evals: 1D numpy array, dtype: float + The eigenvalues of the input hamiltonian matrix, if requested. + dvals: 1D numpy array, dtype: float + The dvals of the input hamiltonian matrix, if requested. + """ + if eng.name == "ProxyAPython": + evals, dvals = get_evals_dvals_proxy( + ham, + nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=etemp, + verb=verb, + ) + + elif eng.name == "ProxyAFortran": + error_at("get_evals_dvals_modules", "Not implemented yet.") + + elif eng.name == "LATTE": + + # Import the shared library + latteLibFileName = os.environ["LATTE_PATH"] + "/liblatte.so" + + latteLib = ctypes.CDLL(latteLibFileName) + latte_compute_f = latteLib.latte_compute + + # Periodic table: We use this to pass the chemical atom types as integer instead of characters. + pt = PeriodicTable() + # In LATTE, compflag = 2 means we want compute evals and dvals in addition to the hamiltonian (compflag = 1) + compflag = 2 + # Getting the number of atoms through the coordinates array + nats = len(coords[:, 0]) + # Getting the number of orbitals through the hamiltonian array + norbs = len(ham[:, 0]) + + # Getting atomic numbers + nTypes = len(symbols) + # Initializing the atomic numbers array + atomicNumbers = np.zeros((nTypes), dtype=np.int32) + # Initializing the atomTypes array + atomTypes32 = np.zeros((nats), dtype=np.int32) + # Filling the atomTypes array with the types array + atomTypes32[:] = types + # Filling the atomic numbers array with the atomic numbers corresponding to the symbols + for i in range(len(symbols)): + atomicNumbers[i] = pt.get_atomic_number(symbols[i]) + + # Vectorizing 2D arrays for C-Fortran interoperability + coordsFlat_in = np.zeros(3 * nats) # Vectorized coordinates + forcesFlat_out = np.zeros(3 * nats) # Vectorized forces + hamFlat_out = np.zeros(norbs * norbs) # Vectorized hamiltonian + overFlat_out = np.zeros(norbs * norbs) # Vectorized overlap + dmFlat_out = np.zeros(norbs * norbs) # Vectorized density matrix + evalsFlat_out = np.zeros(norbs) # We call this one Flat just for consistency + dvalsFlat_out = np.zeros(norbs) # Same here + chargesFlat_out = np.zeros(nats) # Same here + energyFlat_out = np.zeros(1) # Same here + + # Converting the coordinates array to a flat array for C-Fortran interoperability + for i in range(nats): + coordsFlat_in[3 * i] = coords[i, 0] + coordsFlat_in[3 * i + 1] = coords[i, 1] + coordsFlat_in[3 * i + 2] = coords[i, 2] + # Converting the lattice vectors array to a flat array for C-Fortran interoperability + latticeVectorsFlat = np.zeros((9)) + latticeVectorsFlat[0] = latticeVectors[0, 0] + latticeVectorsFlat[1] = latticeVectors[0, 1] + latticeVectorsFlat[2] = latticeVectors[0, 2] -def get_density_matrix_modules(eng: Engine, - hamiltonian: ArrayLike, - nocc: int, - norbsInCore: Optional[int] = None, - method: str = "Diag", - accel: str = "No", - mu: Optional[float] = None, - etemp: float = 0.0, - overlap: Optional[ArrayLike] = None, - full_data: bool = False, - verb: bool = False) -> tuple[ArrayLike, ArrayLike, ArrayLike]: + latticeVectorsFlat[3] = latticeVectors[1, 0] + latticeVectorsFlat[4] = latticeVectors[1, 1] + latticeVectorsFlat[5] = latticeVectors[1, 2] + latticeVectorsFlat[6] = latticeVectors[2, 0] + latticeVectorsFlat[7] = latticeVectors[2, 1] + latticeVectorsFlat[8] = latticeVectors[2, 2] + + # Getting pointers to the input arrays + coords_ptr = coordsFlat_in.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + atomTypes_ptr = atomTypes32.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + atomicNumbers_ptr = atomicNumbers.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + latticeVectors_ptr = latticeVectorsFlat.ctypes.data_as( + ctypes.POINTER(ctypes.c_double) + ) + vcouls_ptr = vcouls.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Getting pointers to the output arrays + ham_ptr = hamFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + over_ptr = overFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dm_ptr = dmFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + charges_ptr = chargesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + evals_ptr = evalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dvals_ptr = dvalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + energy_ptr = energyFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + forces_ptr = forcesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Call to the fortran funtion + err = latte_compute_f( + ctypes.c_int(compflag), + ctypes.c_int(partIndex + 1), + ctypes.c_int(nparts), + ctypes.c_int(norbs), + ctypes.c_int(int(norbsInCore)), + ctypes.c_int(nats), + ctypes.c_int(nats), + ctypes.c_int(nTypes), + ctypes.c_double(etemp), + ctypes.c_double(mu), + vcouls_ptr, + coords_ptr, + latticeVectors_ptr, + atomTypes_ptr, + atomicNumbers_ptr, + ham_ptr, + over_ptr, + dm_ptr, + charges_ptr, + evals_ptr, + dvals_ptr, + energy_ptr, + forces_ptr, + ctypes.c_int(verb), + ctypes.c_int(newsystem), + ctypes.c_int(keepmem), + ) + + # Initializing 1D numpy arrays for the eigenvalues and dvals + evals = np.zeros((norbs)) + dvals = np.zeros((norbs)) + # Filling the eigenvalues and dvals arrays with the output arrays from the Fortran function + evals[:] = evalsFlat_out[:] + dvals[:] = dvalsFlat_out[:] + + return evals, dvals + + +def get_density_matrix_modules( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=None, + mu=None, + etemp=0.0, + overlap=None, + full_data=False, + verb=False, + newsystem=True, + keepmem=False, +): """ - Get the density matrix of the system. + Interface to call external engine for constructing a density matrix. Parameters ---------- - eng : Engine - The sedacs Engine object. - hamiltonian : ArrayLike + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + norbs : int + Total number of orbitals in the current partition. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + ham : 2D numpy array, dtype: float The Hamiltonian matrix. + vcouls : 1D numpy array, dtype: float + The Coulomb potential for each atom. nocc : int - The number of occupied orbitals. - norbsInCore : Optional[int] - The number of orbitals in the core. - method : str - The method to use. - accel : str - The acceleration method to use. - mu : Optional[float] - The chemical potential. - etemp : float - The temperature. - overlap : Optional[ArrayLike] + Number of occupied orbitals. + norbsInCore : int, optional + Number of orbitals in the core region. + mu : float, optional + Chemical potential for the system. + etemp : float, optional + Electronic temperature for the system. + overlap : 2D numpy array, dtype: float, optional The overlap matrix. - full_data : bool - Whether to return the full data. - verb : bool - Whether to print verbose output. + full_data : bool, optional + If True, retrieves additional data such as eigenvalues and contributions (dvals) from each core+halo part to the eigenvectors of the full system. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. - Returns + Returns ------- - density_matrix : ArrayLike + rho: 2D numpy array, dtype: float The density matrix. - evals : ArrayLike - The eigenvalues. - dvals : ArrayLike - The eigenvectors. ? - - + charges: 1D numpy array, dtype: float, optional + The Mulliken charges for each atom, if requested. + evals: 1D numpy array, dtype: float, optional + The eigenvalues of the input hamiltonian matrix, if requested. + dvals: 1D numpy array, dtype: float, optional + The dvals of the input hamiltonian matrix, if requested. """ - if eng.name == "ProxyAPython": method = eng.method accel = eng.accel - if(full_data): - density_matrix,evals,dvals = get_density_matrix_proxy(hamiltonian,nocc,norbsInCore=None,method=method,accel=accel,mu=mu, overlap=overlap,full_data=full_data,verb=False) + if full_data: + density_matrix, evals, dvals = get_density_matrix_proxy( + ham, + nocc, + norbsInCore=None, + method=method, + accel=accel, + mu=mu, + overlap=overlap, + full_data=full_data, + verb=False, + ) else: - density_matrix = get_density_matrix_proxy(hamiltonian,nocc,norbsInCore=None,method=method,accel=accel,mu=mu, overlap=overlap,full_data=full_data,verb=False) + density_matrix = get_density_matrix_proxy( + ham, + nocc, + norbsInCore=None, + method=method, + accel=accel, + mu=mu, + overlap=overlap, + full_data=full_data, + verb=False, + ) elif eng.name == "ProxyAFortran": # H needs to be flattened - norbs = len(hamiltonian[:, 0]) - ht = hamiltonian.T + norbs = len(ham[:, 0]) + ht = ham.T # Specify arguments type as a pointers get_density_matrix_fortran.argtypes = [ ctypes.c_int, @@ -240,22 +659,365 @@ def get_density_matrix_modules(eng: Engine, ctypes.c_bool, ] # Passing a pointer to Fortran - hamiltonian_ptr = hamiltonian.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + hamiltonian_ptr = ham.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) density_matrix = np.zeros((norbs, norbs)) - density_matrix_ptr = density_matrix.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + density_matrix_ptr = density_matrix.ctypes.data_as( + ctypes.POINTER(ctypes.c_double) + ) err = get_density_matrix_fortran( - ctypes.c_int(norbs), ctypes.c_int(nocc), hamiltonian_ptr, density_matrix_ptr, ctypes.c_bool(verb) + ctypes.c_int(norbs), + ctypes.c_int(nocc), + hamiltonian_ptr, + density_matrix_ptr, + ctypes.c_bool(verb), + ) + + elif eng.name == "LATTE": + + # Import the shared library + latteLibFileName = os.environ["LATTE_PATH"] + "/liblatte.so" + + latteLib = ctypes.CDLL(latteLibFileName) + latte_compute_f = latteLib.latte_compute + + # Periodic table: We use this to pass the chemical atom types as integer instead of characters. + pt = PeriodicTable() + # In LATTE, compflag = 3 means we want compute the density matrix in addition to compflag = 1 and 2 + compflag = 3 + # Getting the number of atoms through the coordinates array + nats = len(coords[:, 0]) + + # Getting atomic numbers + nTypes = len(symbols) + # Initializing the atomic numbers array + atomicNumbers = np.zeros((nTypes), dtype=np.int32) + # Initializing the atomTypes array + atomTypes32 = np.zeros((nats), dtype=np.int32) + # Filling the atomTypes array with the types array + atomTypes32[:] = types + # Filling the atomic numbers array with the atomic numbers corresponding to the symbols + for i in range(len(symbols)): + atomicNumbers[i] = pt.get_atomic_number(symbols[i]) + + # Vectorizing 2D arrays for C-Fortran interoperability + coordsFlat_in = np.zeros(3 * nats) # Vectorized coordinates + forcesFlat_out = np.zeros(3 * nats) # Vectorized forces + hamFlat_out = np.zeros(norbs * norbs) # Vectorized hamiltonian + overFlat_out = np.zeros(norbs * norbs) # Vectorized overlap + dmFlat_out = np.zeros(norbs * norbs) # Vectorized density matrix + evalsFlat_out = np.zeros(norbs) # We call this one Flat just for consistency + dvalsFlat_out = np.zeros(norbs) # Same here + chargesFlat_out = np.zeros(nats) # Same here + energyFlat_out = np.zeros(1) # Same here + + # Converting the coordinates array to a flat array for C-Fortran interoperability + for i in range(nats): + coordsFlat_in[3 * i] = coords[i, 0] + coordsFlat_in[3 * i + 1] = coords[i, 1] + coordsFlat_in[3 * i + 2] = coords[i, 2] + # Converting the lattice vectors array to a flat array for C-Fortran interoperability + latticeVectorsFlat = np.zeros((9)) + latticeVectorsFlat[0] = latticeVectors[0, 0] + latticeVectorsFlat[1] = latticeVectors[0, 1] + latticeVectorsFlat[2] = latticeVectors[0, 2] + + latticeVectorsFlat[3] = latticeVectors[1, 0] + latticeVectorsFlat[4] = latticeVectors[1, 1] + latticeVectorsFlat[5] = latticeVectors[1, 2] + + latticeVectorsFlat[6] = latticeVectors[2, 0] + latticeVectorsFlat[7] = latticeVectors[2, 1] + latticeVectorsFlat[8] = latticeVectors[2, 2] + + # Getting pointers to the input arrays + coords_ptr = coordsFlat_in.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + atomTypes_ptr = atomTypes32.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + atomicNumbers_ptr = atomicNumbers.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + latticeVectors_ptr = latticeVectorsFlat.ctypes.data_as( + ctypes.POINTER(ctypes.c_double) + ) + vcouls_ptr = vcouls.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Getting pointers to the output arrays + ham_ptr = hamFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + over_ptr = overFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dm_ptr = dmFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + charges_ptr = chargesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + evals_ptr = evalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dvals_ptr = dvalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + energy_ptr = energyFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + forces_ptr = forcesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Call to the fortran funtion + err = latte_compute_f( + ctypes.c_int(compflag), + ctypes.c_int(partIndex + 1), + ctypes.c_int(nparts), + ctypes.c_int(norbs), + ctypes.c_int(int(norbsInCore)), + ctypes.c_int(nats), + ctypes.c_int(nats), + ctypes.c_int(nTypes), + ctypes.c_double(etemp), + ctypes.c_double(mu), + vcouls_ptr, + coords_ptr, + latticeVectors_ptr, + atomTypes_ptr, + atomicNumbers_ptr, + ham_ptr, + over_ptr, + dm_ptr, + charges_ptr, + evals_ptr, + dvals_ptr, + energy_ptr, + forces_ptr, + ctypes.c_int(verb), + ctypes.c_int(newsystem), + ctypes.c_int(keepmem), ) + + # Initializing 2D numpy arrays for the density matrix + density_matrix = np.zeros((norbs, norbs)) + # Initializing 1D numpy arrays for charges + charges = np.zeros((nats)) + # Filling the density matrix and charges arrays with the output arrays from the Fortran function + for i in range(norbs): + density_matrix[:, i] = dmFlat_out[norbs * i : norbs + norbs * i] + charges[:] = chargesFlat_out[:] + + return density_matrix, charges + else: - error_at("get_density_matrix_module","No specific engine type defined") + method = eng.method + accel = eng.accel + if full_data: + density_matrix, evals, dvals = get_density_matrix_proxy( + ham, + nocc, + norbsInCore=None, + method=method, + accel=accel, + mu=mu, + overlap=overlap, + full_data=full_data, + verb=False, + ) + else: + density_matrix = get_density_matrix_proxy( + ham, + nocc, + norbsInCore=None, + method=method, + accel=accel, + mu=mu, + overlap=overlap, + full_data=full_data, + verb=False, + ) - if(full_data): - return density_matrix,evals,dvals + if full_data: + return density_matrix, evals, dvals else: return density_matrix +def get_energy_forces_modules( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=None, + numberOfCoreAtoms=None, + mu=None, + etemp=0.0, + verb=False, + newsystem=True, + keepmem=False, +): + """ + Interface to call external engine for computing the total energy and forces acting on each atom. + + Parameters + ---------- + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + norbs : int + Total number of orbitals in the current partition. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + ham : 2D numpy array, dtype: float + The Hamiltonian matrix. + vcouls : 1D numpy array, dtype: float + The Coulomb potential for each atom. + nocc : int + Number of occupied orbitals. + norbsInCore : int, optional + Number of orbitals in the core region. + numberOfCoreAtoms : int, optional + Number of atoms in the core region. + mu : float, optional + Chemical potential for the system. + etemp : float, optional + Electronic temperature for the system. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. + + Returns + ------- + energy : float + The total energy of the system. + forces : 2D numpy array, dtype: float + Forces acting on each atom in the system. The forces are given in the same order as the coordinates. + """ + if eng.name == "ProxyAPython": + error_at("get_energy_force_modules", "Not implemented yet.") + + elif eng.name == "ProxyAFortran": + error_at("get_energy_force_modules", "Not implemented yet.") + + elif eng.name == "LATTE": + + # Import the shared library + latteLibFileName = os.environ["LATTE_PATH"] + "/liblatte.so" + + latteLib = ctypes.CDLL(latteLibFileName) + latte_compute_f = latteLib.latte_compute + + # Periodic table: We use this to pass the chemical atom types as integer instead of characters. + pt = PeriodicTable() + # In LATTE, compflag = 4 means we want compute the energy and forces in addition to compflag = 1, 2 and 3 + compflag = 4 + # Getting the number of atoms through the coordinates array + nats = len(coords[:, 0]) + + # Getting atomic numbers + nTypes = len(symbols) + # Initializing the atomic numbers array + atomicNumbers = np.zeros((nTypes), dtype=np.int32) + # Initializing the atomTypes array + atomTypes32 = np.zeros((nats), dtype=np.int32) + # Filling the atomTypes array with the types array + atomTypes32[:] = types + # Filling the atomic numbers array with the atomic numbers corresponding to the symbols + for i in range(len(symbols)): + atomicNumbers[i] = pt.get_atomic_number(symbols[i]) + + # Vectorizing 2D arrays for C-Fortran interoperability + coordsFlat_in = np.zeros(3 * nats) # Vectorized coordinates + forcesFlat_out = np.zeros(3 * nats) # Vectorized forces + hamFlat_out = np.zeros(norbs * norbs) # Vectorized hamiltonian + overFlat_out = np.zeros(norbs * norbs) # Vectorized overlap + dmFlat_out = np.zeros(norbs * norbs) # Vectorized density matrix + evalsFlat_out = np.zeros(norbs) # We call this one Flat just for consistency + dvalsFlat_out = np.zeros(norbs) # Same here + chargesFlat_out = np.zeros(nats) # Same here + energyFlat_out = np.zeros(1) # Same here + + # Converting the coordinates array to a flat array for C-Fortran interoperability + for i in range(nats): + coordsFlat_in[3 * i] = coords[i, 0] + coordsFlat_in[3 * i + 1] = coords[i, 1] + coordsFlat_in[3 * i + 2] = coords[i, 2] + # Converting the lattice vectors array to a flat array for C-Fortran interoperability + latticeVectorsFlat = np.zeros((9)) + latticeVectorsFlat[0] = latticeVectors[0, 0] + latticeVectorsFlat[1] = latticeVectors[0, 1] + latticeVectorsFlat[2] = latticeVectors[0, 2] + + latticeVectorsFlat[3] = latticeVectors[1, 0] + latticeVectorsFlat[4] = latticeVectors[1, 1] + latticeVectorsFlat[5] = latticeVectors[1, 2] + + latticeVectorsFlat[6] = latticeVectors[2, 0] + latticeVectorsFlat[7] = latticeVectors[2, 1] + latticeVectorsFlat[8] = latticeVectors[2, 2] + + # Getting pointers to the input arrays + coords_ptr = coordsFlat_in.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + atomTypes_ptr = atomTypes32.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + atomicNumbers_ptr = atomicNumbers.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + latticeVectors_ptr = latticeVectorsFlat.ctypes.data_as( + ctypes.POINTER(ctypes.c_double) + ) + vcouls_ptr = vcouls.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Getting pointers to the output arrays + ham_ptr = hamFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + over_ptr = overFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dm_ptr = dmFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + charges_ptr = chargesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + evals_ptr = evalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + dvals_ptr = dvalsFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + energy_ptr = energyFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + forces_ptr = forcesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Call to the fortran funtion + err = latte_compute_f( + ctypes.c_int(compflag), + ctypes.c_int(partIndex + 1), + ctypes.c_int(nparts), + ctypes.c_int(norbs), + ctypes.c_int(norbsInCore), + ctypes.c_int(numberOfCoreAtoms), + ctypes.c_int(nats), + ctypes.c_int(nTypes), + ctypes.c_double(etemp), + ctypes.c_double(mu), + vcouls_ptr, + coords_ptr, + latticeVectors_ptr, + atomTypes_ptr, + atomicNumbers_ptr, + ham_ptr, + over_ptr, + dm_ptr, + charges_ptr, + evals_ptr, + dvals_ptr, + energy_ptr, + forces_ptr, + ctypes.c_int(verb), + ctypes.c_int(newsystem), + ctypes.c_int(keepmem), + ) + + # Initializing 2D numpy arrays for the forces + forces = np.zeros((nats, 3)) + # Filling the forces array with the output arrays from the Fortran function + for i in range(nats): + forces[i, 0] = forcesFlat_out[i * 3 + 0] + forces[i, 1] = forcesFlat_out[i * 3 + 1] + forces[i, 2] = forcesFlat_out[i * 3 + 2] + + else: + error_at("get_energy_force_modules", "No specific engine type defined") + + return energyFlat_out[0], forces + def get_ppot_energy_expo(coords: ArrayLike, types: ArrayLike) -> float: """ @@ -278,7 +1040,6 @@ def get_ppot_energy_expo(coords: ArrayLike, return energy - def get_ppot_forces_expo(coords: ArrayLike, types: ArrayLike) -> ArrayLike: """ @@ -302,6 +1063,108 @@ def get_ppot_forces_expo(coords: ArrayLike, return forces +def call_latte_modules(eng, Sy, verb=False, newsystem=True): + + if eng.name == "LATTE": + + coords = Sy.coords + latticeVectors = Sy.latticeVectors + symbols = np.array(Sy.symbols)[Sy.types] + types = Sy.types + + # Import the shared library + latteLibFileName = os.environ["LATTE_PATH"] + "/liblatte.so" + + latteLib = ctypes.CDLL(latteLibFileName) + latte_compute_f = latteLib.latte_c_bind + + # Periodic table: We use this to pass the chemical atom types as integer instead of characters. + pt = PeriodicTable() + compflag = np.zeros(5) + nats = len(coords[:, 0]) + norbs = Sy.norbs + err = True + + # Getting atomic numbers + # nTypes = len(symbols) + nTypes = len(Sy.symbols) + atomTypes32 = np.zeros((nats), dtype=np.int32) + atomTypes32[:] = Sy.types + 1 + masses = np.zeros(len(Sy.symbols), dtype=np.float64) + for i in range(len(Sy.symbols)): + masses[i] = pt.mass[pt.get_atomic_number(Sy.symbols[i])] + + # Vectorizing 2D arrays for C-Fortran interoperability + coordsFlat_in = np.zeros(3 * nats) # Vectorized coordinates + forcesFlat_out = np.zeros((3, nats), order="F") # Vectorized forces + chargesFlat_out = np.zeros(nats) # Same here + velFlat_out = np.zeros((3, nats), order="F") + energyFlat_out = np.zeros(1) + virialFlat_out = np.zeros((6,), order="F") + for i in range(nats): + coordsFlat_in[3 * i] = coords[i, 0] + coordsFlat_in[3 * i + 1] = coords[i, 1] + coordsFlat_in[3 * i + 2] = coords[i, 2] + + # latticeVectorsFlat = np.zeros((9)) + xlo = np.zeros(3) + xhi = np.zeros(3) + xhi[0] = latticeVectors[0, 0] + xhi[1] = latticeVectors[1, 1] + xhi[2] = latticeVectors[2, 2] + # xlo[:] = -100 + # xhi[:] = 100 + xy, xz, yz = 0.0, 0.0, 0.0 + maxiter = -1 + + # Inputs + coords_ptr = coordsFlat_in.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + # coords_ptr = coords.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + atomTypes_ptr = atomTypes32.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + xlo_ptr = xlo.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + xhi_ptr = xhi.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + masses_ptr = masses.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + compflag_ptr = compflag.ctypes.data_as(ctypes.POINTER(ctypes.c_int)) + vel_ptr = velFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + + # Outputs + charges_ptr = chargesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + forces_ptr = forcesFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + energy_ptr = energyFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + virial_ptr = virialFlat_out.ctypes.data_as(ctypes.POINTER(ctypes.c_double)) + # Call to the fortran funtion + latte_compute_f( + compflag_ptr, + ctypes.c_int(nats), + coords_ptr, + atomTypes_ptr, + ctypes.c_int(nTypes), + masses_ptr, + xlo_ptr, + xhi_ptr, + ctypes.c_double(xy), + ctypes.c_double(xz), + ctypes.c_double(yz), + forces_ptr, + ctypes.c_int(maxiter), + energy_ptr, + vel_ptr, + ctypes.c_double(0.5), + virial_ptr, + charges_ptr, + ctypes.c_int(1), + ctypes.c_bool(err), + ) + + # Back to a 2D array for the forces + charges = np.zeros((nats)) + charges[:] = chargesFlat_out[:] + + return charges + + else: + error_at("call_latte_module", "Wrong engine assigned, must be LATTE") + def get_tb_forces_module(ham: ArrayLike, rho: ArrayLike, charges: ArrayLike, diff --git a/src/sedacs/message.py b/src/sedacs/message.py old mode 100755 new mode 100644 diff --git a/src/sedacs/mpi.py b/src/sedacs/mpi.py index 0fe976fc..40138c19 100644 --- a/src/sedacs/mpi.py +++ b/src/sedacs/mpi.py @@ -84,7 +84,6 @@ def collect_matrix_from_chunks(chunk: ArrayLike, fullMat : numpy.ndarray The full matrix. """ - if not mpiLib: raise ImportError("ERROR: Consider installing mpi4py") @@ -177,6 +176,32 @@ def collect_and_sum_matrices(matOnRank: ArrayLike, return fullMat +def collect_and_sum_matrices_float(matOnRank: ArrayLike, comm: MPI.Comm) -> ArrayLike: + """ + Collect and sum matrices from all ranks. + + Parameters + ---------- + matOnRank : ArrayLike + The vector to be collected and summed. + comm : MPI.Comm + The MPI communicator. + + Returns + ------- + fullMat : ArrayLike + The full Matrix. + """ + if comm is None: + raise ImportError("ERROR: Consider installing mpi4py and initializing MPI") + + # Initialize buffer for the result + fullMat = np.zeros_like(matOnRank) + + # Perform element-wise sum across all ranks + comm.Allreduce(matOnRank, fullMat, op=MPI.SUM) + + return fullMat def collect_and_sum_vectors_float(vectOnRank: ArrayLike, rank: int, @@ -215,6 +240,44 @@ def collect_and_sum_vectors_float(vectOnRank: ArrayLike, return fullVect +def collect_and_concatenate_vectors(vectOnRank, comm) -> ArrayLike: + """ + Collect and concatenate vectors from all ranks. + + Parameters + ---------- + vectOnRank : ArrayLike + The vector to be collected and summed. + comm : MPI.Comm + The MPI communicator. + + Returns + ------- + fullVect : ArrayLike + The full vector. + """ + + if not MPI.Is_initialized(): + + raise ImportError("ERROR: Consider installing mpi4py") + + # Gather the sizes of each vectOnRank + local_size = len(vectOnRank) + sizes = comm.allgather(local_size) + + # Calculate the displacements for each rank + displacements = np.cumsum([0] + sizes[:-1]) + + # Create the full vector with the total size + total_size = sum(sizes) + fullVect = np.zeros(total_size, dtype=float) + + # Gather all vectors into fullVect + comm.Allgatherv(vectOnRank, [fullVect, sizes, displacements, MPI.DOUBLE]) + + return fullVect + + def collect_matrix_from_chunks_v1(chunk: ArrayLike, nDim: int, rowsPerChunk: int, diff --git a/src/sedacs/overlap.py b/src/sedacs/overlap.py index 4c60d210..574a30e1 100644 --- a/src/sedacs/overlap.py +++ b/src/sedacs/overlap.py @@ -1,6 +1,11 @@ -from sedacs.interface.pyseqm import get_overlap_pyseqm import torch +try: + import seqm; PYSEQM = True + from sedacs.interface.pyseqm import get_overlap_pyseqm + +except: PYSEQM = False + __all__ = ["get_overlap"] diff --git a/src/sedacs/parser.py b/src/sedacs/parser.py old mode 100755 new mode 100644 diff --git a/src/sedacs/periodic_table.py b/src/sedacs/periodic_table.py old mode 100755 new mode 100644 index 45c55ef1..d2ca1a87 --- a/src/sedacs/periodic_table.py +++ b/src/sedacs/periodic_table.py @@ -1348,35 +1348,12 @@ def __init__(self): ## Get the atomic number of a paerticular element - def get_atomic_number(self, symb: str) -> int: - """ - - Get the atomic number of a particular element. - - Parameters - ---------- - symb : str - The symbol of the element to get the atomic number for. - - Returns - ------- - atnum : int - The atomic number of the element. - """ + def get_atomic_number(self, symb): return np.where(self.symbols == symb)[0][0] -def print_element_data(elementSymbol: str) -> None: - """ - - Prints element data for the input symbol. - - Parameters - ---------- - elementSymbol : str - The symbol of the element to print data for. - - """ +def print_element_data(elementSymbol): + """Prints element data""" pt = PeriodicTable() if elementSymbol != "Bl": atnum = pt.get_atomic_number(elementSymbol) diff --git a/src/sedacs/sdc_density_matrix.py b/src/sedacs/sdc_density_matrix.py new file mode 100644 index 00000000..bc209527 --- /dev/null +++ b/src/sedacs/sdc_density_matrix.py @@ -0,0 +1,175 @@ +""" +sdc_density_matrix.py +==================================== +Routines to build a density matrix. +Typically this will be done interfacing with an engine. + +""" + +from sedacs.interface_modules import get_density_matrix_modules + +__all__ = ["get_density_matrix"] + + +def get_density_matrix( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=None, + mu=None, + etemp=0.0, + overlap=None, + full_data=False, + verb=False, + newsystem=True, + keepmem=False, +): + """ + Constructs a density matrix, typically by interfacing with an external engine. + + Parameters + ---------- + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + norbs : int + Total number of orbitals in the current partition. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + ham : 2D numpy array, dtype: float + The Hamiltonian matrix. + vcouls : 1D numpy array, dtype: float + The Coulomb potential for each atom. + nocc : int + Number of occupied orbitals. + norbsInCore : int, optional + Number of orbitals in the core region. + method : str, optional + Type of algorithm used to compute density matrix. + accel : str, optional + Type of accelerator/special device used to compute DM. Default is "No". + mu : float, optional + Chemical potential for the system. + etemp : float, optional + Electronic temperature for the system. + overlap : 2D numpy array, dtype: float, optional + The overlap matrix. + full_data : bool, optional + If True, retrieves additional data such as eigenvalues and contributions (dvals) from each core+halo part to the eigenvectors of the full system. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. + + Returns + ------- + rho: 2D numpy array, dtype: float + The density matrix. + charges: 1D numpy array, dtype: float, optional + The Mulliken charges for each atom, if requested. + evals: 1D numpy array, dtype: float, optional + The eigenvalues of the input hamiltonian matrix, if requested. + dvals: 1D numpy array, dtype: float, optional + The dvals of the input hamiltonian matrix, if requested. + """ + if eng.interface == "None": + print("ERROR!!! - Write your own Hamiltonian") + + # Tight interface using modules or an external code compiled as a library + elif eng.interface == "Module": + # We will call proxyA directly as it will be loaded as a module. + if eng.name == "LATTE": + rho, charges = get_density_matrix_modules( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=etemp, + overlap=overlap, + full_data=full_data, + verb=verb, + newsystem=newsystem, + keepmem=keepmem, + ) + elif full_data: + rho, evals, dvals = get_density_matrix_modules( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=etemp, + overlap=overlap, + full_data=full_data, + verb=verb, + newsystem=newsystem, + keepmem=keepmem, + ) + else: + rho = get_density_matrix_modules( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=etemp, + overlap=overlap, + full_data=False, + verb=verb, + newsystem=newsystem, + keepmem=keepmem, + ) + else: + print( + "ERROR!!!: Interface type not recognized. Use any of the following: Module,File,Socket,MDI" + ) + if eng.name == "LATTE": + return rho, charges + elif full_data: + return rho, evals, dvals + else: + return rho diff --git a/src/sedacs/sdc_energy_forces.py b/src/sedacs/sdc_energy_forces.py new file mode 100644 index 00000000..609acd56 --- /dev/null +++ b/src/sedacs/sdc_energy_forces.py @@ -0,0 +1,114 @@ +""" +sdc_energy_forces.py +==================================== +Routines to calculate energy and force. +Typically this will be done interfacing with an engine. + +""" + +from sedacs.interface_modules import get_energy_forces_modules + +__all__ = ["get_energy_forces"] + + +def get_energy_forces( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=None, + numberOfCoreAtoms=None, + mu=None, + etemp=0.0, + verb=False, + newsystem=True, + keepmem=False, +): + """ + Computes the total energy and forces acting on each atom, typically by interfacing with an external engine. + + Parameters + ---------- + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + norbs : int + Total number of orbitals in the current partition. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + ham : 2D numpy array, dtype: float + The Hamiltonian matrix. + vcouls : 1D numpy array, dtype: float + The Coulomb potential for each atom. + nocc : int + Number of occupied orbitals. + norbsInCore : int, optional + Number of orbitals in the core region. + numberOfCoreAtoms : int, optional + Number of atoms in the core region. + mu : float, optional + Chemical potential for the system. + etemp : float, optional + Electronic temperature for the system. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. + + Returns + ------- + energy : float + The total energy of the system. + forces : 2D numpy array, dtype: float + Forces acting on each atom in the system. The forces are given in the same order as the coordinates. + """ + if eng.interface == "None": + print("ERROR!!! - Write your own Hamiltonian") + + # Tight interface using modules or an external code compiled as a library + elif eng.interface == "Module": + # We will call proxyA directly as it will be loaded as a module. + energy, forces = get_energy_forces_modules( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=norbsInCore, + numberOfCoreAtoms=numberOfCoreAtoms, + mu=mu, + etemp=etemp, + verb=verb, + newsystem=newsystem, + keepmem=keepmem, + ) + else: + print( + "ERROR!!!: Interface type not recognized. Use any of the following: Module,File,Socket,MDI" + ) + + return energy, forces diff --git a/src/sedacs/sdc_evals_dvals.py b/src/sedacs/sdc_evals_dvals.py new file mode 100644 index 00000000..4e7f5613 --- /dev/null +++ b/src/sedacs/sdc_evals_dvals.py @@ -0,0 +1,102 @@ +""" +sdc_evals_dvals.py +====================================== +Routines to compute evals and dvals. +Typically this will be done interfacing with an engine. +""" + +from sedacs.interface_modules import get_evals_dvals_modules + +__all__ = ["get_evals_dvals"] + + +def get_evals_dvals( + eng, + partIndex, + nparts, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=None, + mu=None, + etemp=0.0, + verb=False, + newsystem=True, +): + """ + Computes eigenvalues and contributions (dvals) from each core+halo part to the eigenvectors of the full system, typically by interfacing with an external engine. + + Parameters + ---------- + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + ham : 2D numpy array, dtype: float + The Hamiltonian matrix. + vcouls : numpy 1D array, dtype: float + The Coulomb potential for each atom. + nocc : int + Number of occupied orbitals. + norbsInCore : int, optional + Number of orbitals in the core region. + mu : float, optional + Chemical potential for the system. + etemp : float, optional + Electronic temperature for the system. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. + + Returns + ------- + evals: 1D numpy array, dtype: float + The eigenvalues of the input hamiltonian matrix, if requested. + dvals: 1D numpy array, dtype: float + The dvals of the input hamiltonian matrix, if requested. + """ + if eng.interface == "None": + print("ERROR!!! - Write your own Hamiltonian") + + # Tight interface using modules or an external code compiled as a library + elif eng.interface == "Module": + # We will call proxyA directly as it will be loaded as a module. + evals, dvals = get_evals_dvals_modules( + eng, + partIndex, + nparts, + latticeVectors, + coords, + types, + symbols, + ham, + vcouls, + nocc, + norbsInCore=norbsInCore, + mu=mu, + verb=verb, + newsystem=newsystem, + ) + else: + print( + "ERROR!!!: Interface type not recognized. Use any of the following: Module,File,Socket,MDI" + ) + + return evals, dvals diff --git a/src/sedacs/sdc_hamiltonian.py b/src/sedacs/sdc_hamiltonian.py new file mode 100644 index 00000000..a707a7de --- /dev/null +++ b/src/sedacs/sdc_hamiltonian.py @@ -0,0 +1,116 @@ +""" +sdc_hamiltonian.py +==================================== +Routines to build a Hamiltonian matrix. +Typically this will be done interfacing with an engine. +""" + +from sedacs.interface_files import get_hamiltonian_files +from sedacs.interface_modules import get_hamiltonian_module + +__all__ = ["get_hamiltonian"] + + +def get_hamiltonian( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + get_overlap=True, + verb=False, + newsystem=True, + keepmem=False, +): + """ + Constructs a non-SCF Hamiltonian matrix, typically by interfacing with an external engine. + + Parameters + ---------- + eng : Engine object + Refer to engine.py for detailed information. + partIndex : int + Index of the current partition in the graph-partitioned system. + nparts : int + Total number of partitions in the graph-partitioned system. + norbs : int + Total number of orbitals in the current partition. + latticeVectors : 2D numpy array, dtype: float + A 3x3 matrix representing lattice vectors for periodic boundary conditions. + coords : 2D numpy array, dtype: float + Atomic coordinates. For example, the z-coordinate of the first atom is coords[0,2]. + types : 1D numpy array, dtype: int + Type indices for all atoms in the system. For example, the type of the first atom is types[0]. + symbols : list of str + Chemical symbols corresponding to each type index. + get_overlap : bool, optional + If True, computes the overlap matrix in addition to the Hamiltonian matrix. + verb : bool, optional + If True, enables verbose output. + newsystem : bool, optional + If True, notifies the engine that the provided system is new. + keepmem : bool, optional + If True, notifies the engine to retrieve stored electronic structure data from memory. + + Returns + ------- + ham: 2D numpy array + The non-SCF Hamiltonian matrix. + overlap: 2D numpy array, optional + The overlap matrix, if requested. + """ + # Call the proper interface + # If there is no interface, one should write its own Hamiltonian + if eng.interface == "None": + raise ValueError("ERROR!!! - Write your own Hamiltonian.") + # Tight interface using modules or an external code compiled as a library + elif eng.interface == "Module": + # We will call proxyA directly as it will be loaded as a module. + if get_overlap: + ham, overlap = get_hamiltonian_module( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + get_overlap=get_overlap, + verb=verb, + newsystem=newsystem, + keepmem=keepmem, + ) + return ham, overlap + else: + return get_hamiltonian_module( + eng, + partIndex, + nparts, + norbs, + latticeVectors, + coords, + types, + symbols, + get_overlap=get_overlap, + verb=verb, + newsystem=newsystem, + keepmem=keepmem, + ) + # Using any available library. We will use MDI here. + elif eng.interface == "MDI": + raise NotImplemented("MDI interface not implemented yet") + # Using unix sockets to interface the codes + elif eng.interface == "Socket": + raise NotImplemented("Sockets not implemented yet") + # Using files as a form of communication and transfering data. + elif eng.interface == "File": + return get_hamiltonian_files(eng, coords, types, symbols, verb=verb) + + raise ValueError( + f"ERROR!!!: Interface type not recognized: '{eng.interface}'. " + + f"Use any of the following: Module,File,Socket,MDI" + ) diff --git a/src/sedacs/system.py b/src/sedacs/system.py old mode 100755 new mode 100644 index ac9f3561..822f4c76 --- a/src/sedacs/system.py +++ b/src/sedacs/system.py @@ -1191,7 +1191,7 @@ def get_neighs_of(i, coords, neighbox, boxOfI, inbox, latticeVectors): # @return hindex Orbital index for each atom in the system # @retunn numel Total number of electrons # -def get_hindex(orbs_for_every_symbol, valency, symbols, types, verb=False): +def get_hindex(orbs_for_every_symbol, symbols, types, verb=False): nats = len(types[:]) ntypes = len(symbols) hindex = np.zeros((nats + 1), dtype=int) @@ -1222,13 +1222,7 @@ def get_hindex(orbs_for_every_symbol, valency, symbols, types, verb=False): msg = "No number of orbitals provided for species " + symbol \ +", Using maxbonds in periodic table instead" warning_at("get_hindex",msg) - try: - numel_for_atom = valency[symbol] - except: - numel_for_atom = ptable.numel[atomic_number] - msg = "No number of valence electrons provided for species " + symbol \ - +", Using numel in periodic table instead" - warning_at("get_hindex",msg) + numel_for_atom = ptable.numel[atomic_number] norbs_for_every_type[cnt] = norbs_for_atom numel_for_every_type[cnt] = numel_for_atom if verb: @@ -1241,7 +1235,6 @@ def get_hindex(orbs_for_every_symbol, valency, symbols, types, verb=False): norbs_for_atom = norbs_for_every_type[types[i]] numel = numel + numel_for_every_type[types[i]] norbs = norbs + norbs_for_atom - numel += valency[symbols[types[i]]] hindex[nats] = norbs return norbs,norbs_for_every_type,hindex,numel,numel_for_every_type