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*** pigment_half_540nm ***elNémo ID: 221209044421126344Job options:ID = 221209044421126344 JOBID = pigment_half_540nm USERID = Kristina.woods PRIVAT = 0 NMODES = 25 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:HEADER pigment_half_540nm CRYST1 61.582 55.869 43.650 90.00 90.00 90.00 P 1 1 ATOM 1 H23 LOP F 317 31.826 58.457 36.688 1.00 0.00 ATOM 2 O2 LOP F 317 30.921 58.388 36.354 1.00 0.00 ATOM 3 C3 LOP F 317 30.247 57.179 36.637 1.00 0.00 C ATOM 4 H3 LOP F 317 29.774 57.422 37.636 1.00 0.00 H ATOM 5 C2 LOP F 317 31.290 56.071 36.739 1.00 0.00 C ATOM 6 H21 LOP F 317 31.074 55.475 37.663 1.00 0.00 H ATOM 7 H22 LOP F 317 32.249 56.642 36.882 1.00 0.00 H ATOM 8 C1 LOP F 317 31.514 55.128 35.600 1.00 0.00 C ATOM 9 CM1 LOP F 317 32.889 54.530 35.665 1.00 0.00 C ATOM 10 H8Q LOP F 317 33.686 55.240 35.344 1.00 0.00 H ATOM 11 H8R LOP F 317 32.867 53.553 35.097 1.00 0.00 H ATOM 12 HM1 LOP F 317 33.019 54.286 36.749 1.00 0.00 H ATOM 13 C6 LOP F 317 30.680 55.129 34.353 1.00 0.00 C ATOM 14 O1 LOP F 317 30.446 54.178 35.418 1.00 0.00 O ATOM 15 C5 LOP F 317 29.819 56.373 34.186 1.00 0.00 C ATOM 16 C4 LOP F 317 29.262 56.856 35.526 1.00 0.00 C ATOM 17 H41 LOP F 317 28.472 56.147 35.893 1.00 0.00 H ATOM 18 H42 LOP F 317 28.710 57.815 35.327 1.00 0.00 H ATOM 19 CM3 LOP F 317 28.557 56.117 33.350 1.00 0.00 C ATOM 20 H8U LOP F 317 28.886 55.973 32.289 1.00 0.00 H ATOM 21 H8V LOP F 317 27.897 57.025 33.298 1.00 0.00 H ATOM 22 HM3 LOP F 317 27.999 55.206 33.672 1.00 0.00 H ATOM 23 CM2 LOP F 317 30.626 57.437 33.476 1.00 0.00 C ATOM 24 H8S LOP F 317 31.582 57.758 33.949 1.00 0.00 H ATOM 25 H8T LOP F 317 30.026 58.386 33.427 1.00 0.00 H ATOM 26 HM2 LOP F 317 30.901 57.217 32.413 1.00 0.00 H ATOM 27 C7 LOP F 317 31.012 54.501 33.054 1.00 0.00 C ATOM 28 H7 LOP F 317 30.014 54.095 32.800 1.00 0.00 H ATOM 29 C8 LOP F 317 32.162 54.147 32.456 1.00 0.00 C ATOM 30 H8 LOP F 317 33.104 54.205 33.046 1.00 0.00 H ATOM 31 C9 LOP F 317 32.190 53.488 31.189 1.00 0.00 ATOM 32 C11 LOP F 317 33.265 52.750 30.785 1.00 0.00 ATOM 33 H11 LOP F 317 34.129 52.259 31.239 1.00 0.00 H ATOM 34 C12 LOP F 317 33.077 52.427 29.363 1.00 0.00 ATOM 35 O4 LOP F 317 31.865 52.939 28.861 1.00 0.00 O ATOM 36 C10 LOP F 317 31.321 53.585 29.987 1.00 0.00 ATOM 37 O3 LOP F 317 30.162 53.962 29.750 1.00 0.00 ATOM 38 C13 LOP F 317 33.974 51.934 28.510 1.00 0.00 C ATOM 39 H13 LOP F 317 33.420 51.454 27.667 1.00 0.00 H ATOM 40 C14 LOP F 317 35.417 52.068 28.420 1.00 0.00 C ATOM 41 CM4 LOP F 317 36.110 52.989 29.345 1.00 0.00 C ATOM 42 H8W LOP F 317 35.717 54.035 29.351 1.00 0.00 H ATOM 43 H8X LOP F 317 37.187 53.006 29.043 1.00 0.00 H ATOM 44 HM4 LOP F 317 36.071 52.570 30.381 1.00 0.00 H ATOM 45 C15 LOP F 317 36.067 51.263 27.539 1.00 0.00 C ATOM 46 H15 LOP F 317 35.656 50.265 27.273 1.00 0.00 H ATOM 47 C16 LOP F 317 37.454 51.192 27.162 1.00 0.00 C ATOM 48 H16 LOP F 317 38.212 51.666 27.801 1.00 0.00 H ATOM 49 C17 LOP F 317 37.888 50.539 26.058 1.00 0.00 C ATOM 50 H17 LOP F 317 37.055 50.186 25.432 1.00 0.00 H ATOM 51 C18 LOP F 317 39.287 50.316 25.802 1.00 0.00 C ATOM 52 H18 LOP F 317 39.937 49.965 26.619 1.00 0.00 H ATOM 53 C19 LOP F 317 39.788 50.498 24.564 1.00 0.00 C ATOM 54 H19 LOP F 317 39.172 50.797 23.705 1.00 0.00 H ATOM 55 C20 LOP F 317 41.211 50.374 24.348 1.00 0.00 C ATOM 56 H20 LOP F 317 41.696 49.837 25.181 1.00 0.00 H ATOM 57 C21 LOP F 317 41.818 50.804 23.221 1.00 0.00 C ATOM 58 CM5 LOP F 317 41.427 52.072 22.581 1.00 0.00 C ATOM 59 H8Y LOP F 317 41.530 52.028 21.462 1.00 0.00 H ATOM 60 H8Z LOP F 317 42.023 52.919 23.005 1.00 0.00 H ATOM 61 HM5 LOP F 317 40.342 52.300 22.755 1.00 0.00 H ATOM 62 C22 LOP F 317 42.977 50.060 22.726 1.00 0.00 C ATOM 63 H8L LOP F 317 43.438 50.443 21.798 1.00 0.00 H ATOM 64 C23 LOP F 317 43.634 49.072 23.288 1.00 0.00 C ATOM 65 C24 LOP F 317 44.318 48.133 23.892 1.00 0.00 C ATOM 66 C25 LOP F 317 45.794 48.267 24.197 1.00 0.00 C ATOM 67 CM6 LOP F 317 46.481 49.156 23.167 1.00 0.00 C ATOM 68 HM6 LOP F 317 46.156 50.224 23.248 1.00 0.00 H ATOM 69 H80 LOP F 317 46.339 48.778 22.121 1.00 0.00 H ATOM 70 H81 LOP F 317 47.574 49.141 23.371 1.00 0.00 H ATOM 71 CM7 LOP F 317 45.933 48.947 25.558 1.00 0.00 C ATOM 72 H82 LOP F 317 45.506 48.329 26.393 1.00 0.00 H ATOM 73 H83 LOP F 317 45.388 49.934 25.577 1.00 0.00 H ATOM 74 HM7 LOP F 317 46.965 49.243 25.860 1.00 0.00 H ATOM 75 C26 LOP F 317 46.522 46.925 24.073 1.00 0.00 C ATOM 76 H26 LOP F 317 46.703 46.612 23.010 1.00 0.00 H ATOM 77 H8M LOP F 317 47.549 46.972 24.521 1.00 0.00 H ATOM 78 C27 LOP F 317 45.783 45.822 24.805 1.00 0.00 C ATOM 79 H27 LOP F 317 45.682 46.023 25.912 1.00 0.00 H ATOM 80 O6 LOP F 317 46.531 44.608 24.614 1.00 0.00 O ATOM 81 C30 LOP F 317 47.462 44.275 25.550 1.00 0.00 ATOM 82 O7 LOP F 317 47.576 44.812 26.649 1.00 0.00 ATOM 83 C31 LOP F 317 48.169 43.061 25.046 1.00 0.00 C ATOM 84 H8O LOP F 317 49.122 42.965 25.613 1.00 0.00 H ATOM 85 H8P LOP F 317 48.396 43.236 23.967 1.00 0.00 H ATOM 86 H31 LOP F 317 47.510 42.156 25.181 1.00 0.00 H ATOM 87 C28 LOP F 317 44.442 45.618 24.125 1.00 0.00 C ATOM 88 H28 LOP F 317 44.586 45.568 23.014 1.00 0.00 H ATOM 89 H8N LOP F 317 43.961 44.686 24.531 1.00 0.00 H ATOM 90 C29 LOP F 317 43.602 46.878 24.346 1.00 0.00 C ATOM 91 O5 LOP F 317 43.411 46.922 25.769 1.00 0.00 ATOM 92 H5 LOP F 317 42.829 47.688 25.931 1.00 0.00 ATOM 93 CM8 LOP F 317 42.255 46.611 23.677 1.00 0.00 C ATOM 94 H84 LOP F 317 41.753 45.715 24.132 1.00 0.00 H ATOM 95 H85 LOP F 317 42.475 46.435 22.593 1.00 0.00 H ATOM 96 HM8 LOP F 317 41.582 47.497 23.794 1.00 0.00 H ATOM 97 H23 LOP G 318 48.245 61.982 31.894 1.00 0.00 ATOM 98 O2 LOP G 318 48.720 62.705 31.457 1.00 0.00 ATOM 99 C3 LOP G 318 48.975 62.345 30.104 1.00 0.00 C ATOM 100 H3 LOP G 318 49.470 63.284 29.715 1.00 0.00 H ATOM 101 C2 LOP G 318 47.600 62.075 29.521 1.00 0.00 C ATOM 102 H21 LOP G 318 47.384 62.842 28.722 1.00 0.00 H ATOM 103 H22 LOP G 318 46.844 62.204 30.339 1.00 0.00 H ATOM 104 C1 LOP G 318 47.292 60.729 28.940 1.00 0.00 C ATOM 105 CM1 LOP G 318 45.914 60.689 28.353 1.00 0.00 C ATOM 106 H8Q LOP G 318 45.661 61.606 27.756 1.00 0.00 H ATOM 107 H8R LOP G 318 45.155 60.581 29.170 1.00 0.00 H ATOM 108 HM1 LOP G 318 45.839 59.794 27.680 1.00 0.00 H ATOM 109 C6 LOP G 318 48.278 59.595 29.130 1.00 0.00 C ATOM 110 O1 LOP G 318 48.237 60.367 27.916 1.00 0.00 O ATOM 111 C5 LOP G 318 49.552 59.719 29.953 1.00 0.00 C ATOM 112 C4 LOP G 318 49.933 61.194 29.877 1.00 0.00 C ATOM 113 H41 LOP G 318 50.709 61.381 30.670 1.00 0.00 H ATOM 114 H42 LOP G 318 50.405 61.361 28.872 1.00 0.00 H ATOM 115 CM3 LOP G 318 50.804 58.949 29.530 1.00 0.00 C ATOM 116 H8U LOP G 318 51.640 59.093 30.263 1.00 0.00 H ATOM 117 H8V LOP G 318 51.077 59.059 28.450 1.00 0.00 H ATOM 118 HM3 LOP G 318 50.515 57.876 29.613 1.00 0.00 H ATOM 119 CM2 LOP G 318 49.362 59.392 31.426 1.00 0.00 C ATOM 120 H8S LOP G 318 48.787 60.170 31.992 1.00 0.00 H ATOM 121 H8T LOP G 318 50.315 59.296 32.010 1.00 0.00 H ATOM 122 HM2 LOP G 318 48.742 58.486 31.653 1.00 0.00 H ATOM 123 C7 LOP G 318 47.806 58.198 29.082 1.00 0.00 C ATOM 124 H7 LOP G 318 48.515 57.589 28.477 1.00 0.00 H ATOM 125 C8 LOP G 318 46.698 57.703 29.672 1.00 0.00 C ATOM 126 H8 LOP G 318 46.354 58.310 30.526 1.00 0.00 H ATOM 127 C9 LOP G 318 46.431 56.299 29.605 1.00 0.00 ATOM 128 C11 LOP G 318 47.219 55.278 29.176 1.00 0.00 ATOM 129 H11 LOP G 318 48.124 55.361 28.566 1.00 0.00 H ATOM 130 C12 LOP G 318 46.700 54.001 29.692 1.00 0.00 ATOM 131 O4 LOP G 318 45.598 54.312 30.519 1.00 0.00 O ATOM 132 C10 LOP G 318 45.305 55.674 30.355 1.00 0.00 ATOM 133 O3 LOP G 318 44.295 56.116 30.914 1.00 0.00 ATOM 134 C13 LOP G 318 47.001 52.844 29.096 1.00 0.00 C ATOM 135 H13 LOP G 318 47.723 52.929 28.251 1.00 0.00 H ATOM 136 C14 LOP G 318 46.738 51.506 29.574 1.00 0.00 C ATOM 137 CM4 LOP G 318 47.192 50.358 28.766 1.00 0.00 C ATOM 138 H8W LOP G 318 47.014 49.406 29.317 1.00 0.00 H ATOM 139 H8X LOP G 318 48.286 50.450 28.558 1.00 0.00 H ATOM 140 HM4 LOP G 318 46.616 50.320 27.804 1.00 0.00 H ATOM 141 C15 LOP G 318 45.978 51.367 30.689 1.00 0.00 C ATOM 142 H15 LOP G 318 46.279 51.925 31.604 1.00 0.00 H ATOM 143 C16 LOP G 318 44.672 50.830 31.001 1.00 0.00 C ATOM 144 H16 LOP G 318 44.563 50.562 32.066 1.00 0.00 H ATOM 145 C17 LOP G 318 43.710 50.716 30.072 1.00 0.00 C ATOM 146 H17 LOP G 318 43.982 50.893 29.022 1.00 0.00 H ATOM 147 C18 LOP G 318 42.397 50.387 30.577 1.00 0.00 C ATOM 148 H18 LOP G 318 42.288 50.199 31.654 1.00 0.00 H ATOM 149 C19 LOP G 318 41.358 50.157 29.737 1.00 0.00 C ATOM 150 H19 LOP G 318 41.576 49.988 28.664 1.00 0.00 H ATOM 151 C20 LOP G 318 40.015 49.907 30.172 1.00 0.00 C ATOM 152 H20 LOP G 318 39.715 50.657 30.919 1.00 0.00 H ATOM 153 C21 LOP G 318 39.227 48.868 29.816 1.00 0.00 C ATOM 154 CM5 LOP G 318 37.773 48.792 30.087 1.00 0.00 C ATOM 155 H8Y LOP G 318 37.167 48.875 29.151 1.00 0.00 H ATOM 156 H8Z LOP G 318 37.342 49.587 30.753 1.00 0.00 H ATOM 157 HM5 LOP G 318 37.504 47.796 30.518 1.00 0.00 H ATOM 158 C22 LOP G 318 39.727 47.717 29.079 1.00 0.00 C ATOM 159 H8L LOP G 318 39.499 47.676 27.995 1.00 0.00 H ATOM 160 C23 LOP G 318 40.286 46.624 29.530 1.00 0.00 C ATOM 161 C24 LOP G 318 40.650 45.402 29.826 1.00 0.00 C ATOM 162 C25 LOP G 318 41.385 44.607 28.777 1.00 0.00 C ATOM 163 CM6 LOP G 318 42.883 44.842 28.953 1.00 0.00 C ATOM 164 HM6 LOP G 318 43.387 44.214 28.179 1.00 0.00 H ATOM 165 H80 LOP G 318 43.224 44.661 30.002 1.00 0.00 H ATOM 166 H81 LOP G 318 43.114 45.928 28.799 1.00 0.00 H ATOM 167 CM7 LOP G 318 41.241 45.043 27.320 1.00 0.00 C ATOM 168 H82 LOP G 318 41.430 46.116 27.090 1.00 0.00 H ATOM 169 H83 LOP G 318 40.166 45.006 27.015 1.00 0.00 H ATOM 170 HM7 LOP G 318 41.906 44.608 26.523 1.00 0.00 H ATOM 171 C26 LOP G 318 41.081 43.107 28.902 1.00 0.00 C ATOM 172 H26 LOP G 318 41.608 42.495 28.121 1.00 0.00 H ATOM 173 H8M LOP G 318 39.985 43.008 28.694 1.00 0.00 H ATOM 174 C27 LOP G 318 41.250 42.666 30.343 1.00 0.00 C ATOM 175 H27 LOP G 318 42.281 42.806 30.784 1.00 0.00 H ATOM 176 O6 LOP G 318 40.872 41.283 30.412 1.00 0.00 O ATOM 177 C30 LOP G 318 41.840 40.333 30.316 1.00 0.00 ATOM 178 O7 LOP G 318 42.768 40.370 29.518 1.00 0.00 ATOM 179 C31 LOP G 318 41.495 39.124 31.120 1.00 0.00 C ATOM 180 H8O LOP G 318 40.534 39.290 31.659 1.00 0.00 H ATOM 181 H8P LOP G 318 42.282 38.992 31.906 1.00 0.00 H ATOM 182 H31 LOP G 318 41.465 38.188 30.509 1.00 0.00 H ATOM 183 C28 LOP G 318 40.259 43.352 31.268 1.00 0.00 C ATOM 184 H28 LOP G 318 40.375 42.942 32.294 1.00 0.00 H ATOM 185 H8N LOP G 318 39.256 43.059 30.861 1.00 0.00 H ATOM 186 C29 LOP G 318 40.404 44.879 31.243 1.00 0.00 C ATOM 187 O5 LOP G 318 41.562 45.193 32.015 1.00 0.00 ATOM 188 H5 LOP G 318 41.858 46.101 31.851 1.00 0.00 ATOM 189 CM8 LOP G 318 39.163 45.462 31.904 1.00 0.00 C ATOM 190 H84 LOP G 318 38.289 44.781 31.741 1.00 0.00 H ATOM 191 H85 LOP G 318 38.745 46.463 31.617 1.00 0.00 H ATOM 192 HM8 LOP G 318 39.291 45.407 33.016 1.00 0.00 H ATOM 193 H23 LOP H 319 26.274 55.814 34.428 1.00 0.00 ATOM 194 O2 LOP H 319 26.052 56.534 35.044 1.00 0.00 ATOM 195 C3 LOP H 319 25.307 56.173 36.198 1.00 0.00 C ATOM 196 H3 LOP H 319 24.396 56.819 35.986 1.00 0.00 H ATOM 197 C2 LOP H 319 25.959 56.483 37.530 1.00 0.00 C ATOM 198 H21 LOP H 319 25.439 57.194 38.217 1.00 0.00 H ATOM 199 H22 LOP H 319 26.811 57.084 37.108 1.00 0.00 H ATOM 200 C1 LOP H 319 26.498 55.352 38.343 1.00 0.00 C ATOM 201 CM1 LOP H 319 27.581 55.770 39.298 1.00 0.00 C ATOM 202 H8Q LOP H 319 27.513 56.879 39.455 1.00 0.00 H ATOM 203 H8R LOP H 319 28.564 55.465 38.872 1.00 0.00 H ATOM 204 HM1 LOP H 319 27.347 55.266 40.273 1.00 0.00 H ATOM 205 C6 LOP H 319 26.294 53.932 37.867 1.00 0.00 C ATOM 206 O1 LOP H 319 25.549 54.466 38.968 1.00 0.00 O ATOM 207 C5 LOP H 319 25.553 53.618 36.569 1.00 0.00 C ATOM 208 C4 LOP H 319 24.645 54.802 36.244 1.00 0.00 C ATOM 209 H41 LOP H 319 23.992 54.840 37.151 1.00 0.00 H ATOM 210 H42 LOP H 319 24.017 54.725 35.324 1.00 0.00 H ATOM 211 CM3 LOP H 319 24.770 52.311 36.723 1.00 0.00 C ATOM 212 H8U LOP H 319 25.402 51.403 36.914 1.00 0.00 H ATOM 213 H8V LOP H 319 24.453 52.164 35.670 1.00 0.00 H ATOM 214 HM3 LOP H 319 23.855 52.297 37.369 1.00 0.00 H ATOM 215 CM2 LOP H 319 26.649 53.501 35.524 1.00 0.00 C ATOM 216 H8S LOP H 319 27.289 54.421 35.539 1.00 0.00 H ATOM 217 H8T LOP H 319 26.264 53.332 34.488 1.00 0.00 H ATOM 218 HM2 LOP H 319 27.263 52.598 35.744 1.00 0.00 H ATOM 219 C7 LOP H 319 27.189 52.845 38.323 1.00 0.00 C ATOM 220 H7 LOP H 319 26.476 52.429 39.070 1.00 0.00 H ATOM 221 C8 LOP H 319 28.499 52.601 38.160 1.00 0.00 C ATOM 222 H8 LOP H 319 29.080 53.361 37.595 1.00 0.00 H ATOM 223 C9 LOP H 319 29.104 51.427 38.705 1.00 0.00 ATOM 224 C11 LOP H 319 30.448 51.320 38.857 1.00 0.00 ATOM 225 H11 LOP H 319 31.164 52.123 39.037 1.00 0.00 H ATOM 226 C12 LOP H 319 30.851 49.905 38.946 1.00 0.00 ATOM 227 O4 LOP H 319 29.629 49.213 38.888 1.00 0.00 O ATOM 228 C10 LOP H 319 28.505 50.071 38.820 1.00 0.00 ATOM 229 O3 LOP H 319 27.360 49.615 38.747 1.00 0.00 ATOM 230 C13 LOP H 319 32.035 49.442 38.524 1.00 0.00 C ATOM 231 H13 LOP H 319 32.568 50.085 37.799 1.00 0.00 H ATOM 232 C14 LOP H 319 32.625 48.183 38.948 1.00 0.00 C ATOM 233 CM4 LOP H 319 32.617 47.895 40.404 1.00 0.00 C ATOM 234 H8W LOP H 319 33.575 48.113 40.948 1.00 0.00 H ATOM 235 H8X LOP H 319 32.484 46.786 40.457 1.00 0.00 H ATOM 236 HM4 LOP H 319 31.773 48.340 40.989 1.00 0.00 H ATOM 237 C15 LOP H 319 33.533 47.721 38.046 1.00 0.00 C ATOM 238 H15 LOP H 319 33.397 47.958 36.974 1.00 0.00 H ATOM 239 C16 LOP H 319 34.687 46.909 38.343 1.00 0.00 C ATOM 240 H16 LOP H 319 34.875 46.632 39.397 1.00 0.00 H ATOM 241 C17 LOP H 319 35.529 46.462 37.393 1.00 0.00 C ATOM 242 H17 LOP H 319 36.214 47.230 36.997 1.00 0.00 H ATOM 243 C18 LOP H 319 35.809 45.048 37.302 1.00 0.00 C ATOM 244 H18 LOP H 319 35.213 44.288 37.826 1.00 0.00 H ATOM 245 C19 LOP H 319 36.926 44.681 36.640 1.00 0.00 C ATOM 246 H19 LOP H 319 37.327 45.351 35.876 1.00 0.00 H ATOM 247 C20 LOP H 319 37.684 43.538 37.076 1.00 0.00 C ATOM 248 H20 LOP H 319 37.690 43.345 38.160 1.00 0.00 H ATOM 249 C21 LOP H 319 38.523 42.837 36.294 1.00 0.00 C ATOM 250 CM5 LOP H 319 38.708 43.073 34.845 1.00 0.00 C ATOM 251 H8Y LOP H 319 39.070 44.110 34.627 1.00 0.00 H ATOM 252 H8Z LOP H 319 37.829 42.927 34.175 1.00 0.00 H ATOM 253 HM5 LOP H 319 39.525 42.383 34.497 1.00 0.00 H ATOM 254 C22 LOP H 319 39.335 41.799 36.937 1.00 0.00 C ATOM 255 H8L LOP H 319 39.161 41.541 37.995 1.00 0.00 H ATOM 256 C23 LOP H 319 40.042 40.907 36.295 1.00 0.00 C ATOM 257 C24 LOP H 319 40.718 39.805 36.089 1.00 0.00 C ATOM 258 C25 LOP H 319 39.969 38.511 36.307 1.00 0.00 C ATOM 259 CM6 LOP H 319 38.838 38.539 37.346 1.00 0.00 C ATOM 260 HM6 LOP H 319 38.035 39.279 37.101 1.00 0.00 H ATOM 261 H80 LOP H 319 39.179 38.582 38.414 1.00 0.00 H ATOM 262 H81 LOP H 319 38.270 37.584 37.196 1.00 0.00 H ATOM 263 CM7 LOP H 319 39.431 38.178 34.916 1.00 0.00 C ATOM 264 H82 LOP H 319 38.980 37.170 34.812 1.00 0.00 H ATOM 265 H83 LOP H 319 40.191 38.220 34.086 1.00 0.00 H ATOM 266 HM7 LOP H 319 38.644 38.868 34.512 1.00 0.00 H ATOM 267 C26 LOP H 319 40.940 37.469 36.878 1.00 0.00 C ATOM 268 H26 LOP H 319 41.403 37.729 37.857 1.00 0.00 H ATOM 269 H8M LOP H 319 40.414 36.484 36.928 1.00 0.00 H ATOM 270 C27 LOP H 319 42.189 37.410 36.006 1.00 0.00 C ATOM 271 H27 LOP H 319 41.953 37.084 34.948 1.00 0.00 H ATOM 272 O6 LOP H 319 43.042 36.446 36.668 1.00 0.00 O ATOM 273 C30 LOP H 319 42.813 35.121 36.486 1.00 0.00 ATOM 274 O7 LOP H 319 41.903 34.669 35.796 1.00 0.00 ATOM 275 C31 LOP H 319 43.515 34.309 37.528 1.00 0.00 C ATOM 276 H8O LOP H 319 44.362 34.943 37.902 1.00 0.00 H ATOM 277 H8P LOP H 319 43.831 33.339 37.075 1.00 0.00 H ATOM 278 H31 LOP H 319 42.816 34.121 38.386 1.00 0.00 H ATOM 279 C28 LOP H 319 42.968 38.710 35.938 1.00 0.00 C ATOM 280 H28 LOP H 319 43.915 38.580 35.367 1.00 0.00 H ATOM 281 H8N LOP H 319 43.314 38.901 36.984 1.00 0.00 H ATOM 282 C29 LOP H 319 42.100 39.885 35.475 1.00 0.00 C ATOM 283 O5 LOP H 319 42.001 39.869 34.051 1.00 0.00 ATOM 284 H5 LOP H 319 41.395 40.567 33.783 1.00 0.00 ATOM 285 CM8 LOP H 319 42.839 41.217 35.682 1.00 0.00 C ATOM 286 H84 LOP H 319 43.825 41.105 35.163 1.00 0.00 H ATOM 287 H85 LOP H 319 42.874 41.252 36.809 1.00 0.00 H ATOM 288 HM8 LOP H 319 42.292 42.138 35.359 1.00 0.00 H ATOM 289 H23 LOP I 320 25.258 46.192 45.346 1.00 0.00 ATOM 290 O2 LOP I 320 25.852 46.838 44.928 1.00 0.00 ATOM 291 C3 LOP I 320 27.153 46.273 44.891 1.00 0.00 C ATOM 292 H3 LOP I 320 27.529 46.223 45.949 1.00 0.00 H ATOM 293 C2 LOP I 320 28.049 47.344 44.292 1.00 0.00 C ATOM 294 H21 LOP I 320 28.872 47.440 45.040 1.00 0.00 H ATOM 295 H22 LOP I 320 27.550 48.346 44.230 1.00 0.00 H ATOM 296 C1 LOP I 320 28.684 46.958 42.981 1.00 0.00 C ATOM 297 CM1 LOP I 320 29.166 48.185 42.265 1.00 0.00 C ATOM 298 H8Q LOP I 320 29.369 48.076 41.171 1.00 0.00 H ATOM 299 H8R LOP I 320 30.083 48.573 42.785 1.00 0.00 H ATOM 300 HM1 LOP I 320 28.354 48.940 42.418 1.00 0.00 H ATOM 301 C6 LOP I 320 28.473 45.651 42.260 1.00 0.00 C ATOM 302 O1 LOP I 320 29.654 45.904 43.049 1.00 0.00 O ATOM 303 C5 LOP I 320 27.454 44.670 42.811 1.00 0.00 C ATOM 304 C4 LOP I 320 27.296 44.872 44.322 1.00 0.00 C ATOM 305 H41 LOP I 320 28.249 44.487 44.765 1.00 0.00 H ATOM 306 H42 LOP I 320 26.409 44.303 44.701 1.00 0.00 H ATOM 307 CM3 LOP I 320 28.007 43.249 42.672 1.00 0.00 C ATOM 308 H8U LOP I 320 28.132 43.067 41.576 1.00 0.00 H ATOM 309 H8V LOP I 320 27.233 42.452 42.837 1.00 0.00 H ATOM 310 HM3 LOP I 320 29.032 43.139 43.114 1.00 0.00 H ATOM 311 CM2 LOP I 320 26.101 44.641 42.130 1.00 0.00 C ATOM 312 H8S LOP I 320 26.095 44.444 41.027 1.00 0.00 H ATOM 313 H8T LOP I 320 25.583 45.602 42.360 1.00 0.00 H ATOM 314 HM2 LOP I 320 25.339 43.939 42.573 1.00 0.00 H ATOM 315 C7 LOP I 320 28.500 45.703 40.781 1.00 0.00 C ATOM 316 H7 LOP I 320 27.643 46.344 40.524 1.00 0.00 H ATOM 317 C8 LOP I 320 29.498 45.529 39.901 1.00 0.00 C ATOM 318 H8 LOP I 320 30.454 45.930 40.293 1.00 0.00 H ATOM 319 C9 LOP I 320 29.224 45.316 38.516 1.00 0.00 ATOM 320 C11 LOP I 320 30.267 45.308 37.648 1.00 0.00 ATOM 321 H11 LOP I 320 31.321 45.519 37.830 1.00 0.00 H ATOM 322 C12 LOP I 320 29.752 44.953 36.316 1.00 0.00 ATOM 323 O4 LOP I 320 28.351 44.871 36.432 1.00 0.00 O ATOM 324 C10 LOP I 320 27.956 44.996 37.783 1.00 0.00 ATOM 325 O3 LOP I 320 26.800 44.726 38.084 1.00 0.00 ATOM 326 C13 LOP I 320 30.414 44.825 35.161 1.00 0.00 C ATOM 327 H13 LOP I 320 31.306 45.490 35.140 1.00 0.00 H ATOM 328 C14 LOP I 320 29.973 44.331 33.875 1.00 0.00 C ATOM 329 CM4 LOP I 320 28.776 43.468 33.801 1.00 0.00 C ATOM 330 H8W LOP I 320 27.825 44.027 34.011 1.00 0.00 H ATOM 331 H8X LOP I 320 28.747 42.586 34.494 1.00 0.00 H ATOM 332 HM4 LOP I 320 28.694 42.969 32.810 1.00 0.00 H ATOM 333 C15 LOP I 320 30.777 44.514 32.793 1.00 0.00 C ATOM 334 H15 LOP I 320 31.825 44.645 33.137 1.00 0.00 H ATOM 335 C16 LOP I 320 30.599 44.326 31.379 1.00 0.00 C ATOM 336 H16 LOP I 320 29.783 43.611 31.167 1.00 0.00 H ATOM 337 C17 LOP I 320 31.527 44.628 30.441 1.00 0.00 C ATOM 338 H17 LOP I 320 32.162 45.485 30.703 1.00 0.00 H ATOM 339 C18 LOP I 320 31.422 44.080 29.106 1.00 0.00 C ATOM 340 H18 LOP I 320 30.457 43.644 28.820 1.00 0.00 H ATOM 341 C19 LOP I 320 32.409 44.222 28.198 1.00 0.00 C ATOM 342 H19 LOP I 320 33.489 44.221 28.378 1.00 0.00 H ATOM 343 C20 LOP I 320 31.922 44.299 26.841 1.00 0.00 C ATOM 344 H20 LOP I 320 30.895 44.671 26.746 1.00 0.00 H ATOM 345 C21 LOP I 320 32.572 43.819 25.763 1.00 0.00 C ATOM 346 CM5 LOP I 320 33.263 42.519 25.844 1.00 0.00 C ATOM 347 H8Y LOP I 320 32.957 41.777 26.627 1.00 0.00 H ATOM 348 H8Z LOP I 320 34.338 42.759 26.065 1.00 0.00 H ATOM 349 HM5 LOP I 320 33.209 42.007 24.843 1.00 0.00 H ATOM 350 C22 LOP I 320 32.427 44.422 24.433 1.00 0.00 C ATOM 351 H8L LOP I 320 31.419 44.817 24.215 1.00 0.00 H ATOM 352 C23 LOP I 320 33.238 44.363 23.403 1.00 0.00 C ATOM 353 C24 LOP I 320 34.222 44.925 22.755 1.00 0.00 C ATOM 354 C25 LOP I 320 35.401 44.070 22.360 1.00 0.00 C ATOM 355 CM6 LOP I 320 35.730 42.959 23.347 1.00 0.00 C ATOM 356 HM6 LOP I 320 34.991 42.124 23.360 1.00 0.00 H ATOM 357 H80 LOP I 320 35.608 43.521 24.307 1.00 0.00 H ATOM 358 H81 LOP I 320 36.796 42.604 23.367 1.00 0.00 H ATOM 359 CM7 LOP I 320 35.210 43.329 21.032 1.00 0.00 C ATOM 360 H82 LOP I 320 34.891 44.049 20.240 1.00 0.00 H ATOM 361 H83 LOP I 320 34.404 42.551 21.091 1.00 0.00 H ATOM 362 HM7 LOP I 320 36.106 42.828 20.596 1.00 0.00 H ATOM 363 C26 LOP I 320 36.698 44.883 22.272 1.00 0.00 C ATOM 364 H26 LOP I 320 37.473 44.262 21.768 1.00 0.00 H ATOM 365 H8M LOP I 320 37.044 45.075 23.317 1.00 0.00 H ATOM 366 C27 LOP I 320 36.551 46.243 21.600 1.00 0.00 C ATOM 367 H27 LOP I 320 36.572 46.078 20.489 1.00 0.00 H ATOM 368 O6 LOP I 320 37.767 46.903 22.002 1.00 0.00 O ATOM 369 C30 LOP I 320 38.260 47.893 21.216 1.00 0.00 ATOM 370 O7 LOP I 320 37.744 48.160 20.135 1.00 0.00 ATOM 371 C31 LOP I 320 39.562 48.463 21.683 1.00 0.00 C ATOM 372 H8O LOP I 320 40.379 48.090 21.017 1.00 0.00 H ATOM 373 H8P LOP I 320 39.695 48.234 22.767 1.00 0.00 H ATOM 374 H31 LOP I 320 39.506 49.573 21.569 1.00 0.00 H ATOM 375 C28 LOP I 320 35.374 47.017 22.168 1.00 0.00 C ATOM 376 H28 LOP I 320 35.489 47.123 23.279 1.00 0.00 H ATOM 377 H8N LOP I 320 35.273 48.056 21.756 1.00 0.00 H ATOM 378 C29 LOP I 320 34.026 46.298 22.133 1.00 0.00 C ATOM 379 O5 LOP I 320 33.624 46.187 20.762 1.00 0.00 ATOM 380 H5 LOP I 320 34.349 46.270 20.120 1.00 0.00 ATOM 381 CM8 LOP I 320 32.976 47.199 22.792 1.00 0.00 C ATOM 382 H84 LOP I 320 32.007 46.694 22.523 1.00 0.00 H ATOM 383 H85 LOP I 320 33.013 48.253 22.417 1.00 0.00 H ATOM 384 HM8 LOP I 320 33.008 47.306 23.908 1.00 0.00 H ATOM 385 H70 CHL K 322 38.117 51.300 34.418 1.00 0.00 H ATOM 386 C20 CHL K 322 37.109 51.782 34.408 1.00 0.00 C ATOM 387 H68 CHL K 322 36.999 52.452 35.296 1.00 0.00 H ATOM 388 H69 CHL K 322 36.989 52.516 33.578 1.00 0.00 H ATOM 389 C18 CHL K 322 36.017 50.719 34.407 1.00 0.00 C ATOM 390 H64 CHL K 322 36.142 50.192 33.422 1.00 0.00 H ATOM 391 C19 CHL K 322 36.154 49.808 35.626 1.00 0.00 C ATOM 392 H65 CHL K 322 37.205 49.747 36.018 1.00 0.00 H ATOM 393 H66 CHL K 322 35.684 48.828 35.358 1.00 0.00 H ATOM 394 H67 CHL K 322 35.525 50.266 36.434 1.00 0.00 H ATOM 395 C17 CHL K 322 34.629 51.335 34.444 1.00 0.00 C ATOM 396 H62 CHL K 322 34.544 51.918 35.397 1.00 0.00 H ATOM 397 H63 CHL K 322 34.489 52.018 33.566 1.00 0.00 H ATOM 398 C16 CHL K 322 33.482 50.337 34.415 1.00 0.00 C ATOM 399 H60 CHL K 322 33.719 49.594 33.610 1.00 0.00 H ATOM 400 H61 CHL K 322 33.516 49.719 35.351 1.00 0.00 H ATOM 401 C15 CHL K 322 32.069 50.896 34.306 1.00 0.00 C ATOM 402 H58 CHL K 322 31.822 51.366 35.293 1.00 0.00 H ATOM 403 H59 CHL K 322 32.069 51.690 33.508 1.00 0.00 H ATOM 404 C13 CHL K 322 30.961 49.926 33.945 1.00 0.00 C ATOM 405 H54 CHL K 322 31.271 49.267 33.077 1.00 0.00 H ATOM 406 C14 CHL K 322 30.778 49.004 35.148 1.00 0.00 C ATOM 407 H55 CHL K 322 30.696 49.476 36.161 1.00 0.00 H ATOM 408 H56 CHL K 322 31.637 48.289 35.161 1.00 0.00 H ATOM 409 H57 CHL K 322 29.881 48.347 35.053 1.00 0.00 H ATOM 410 C12 CHL K 322 29.662 50.597 33.534 1.00 0.00 C ATOM 411 H52 CHL K 322 28.813 49.877 33.710 1.00 0.00 H ATOM 412 H53 CHL K 322 29.542 51.429 34.266 1.00 0.00 H ATOM 413 C11 CHL K 322 29.528 51.126 32.117 1.00 0.00 C ATOM 414 H50 CHL K 322 30.359 51.875 32.014 1.00 0.00 H ATOM 415 H51 CHL K 322 29.682 50.321 31.355 1.00 0.00 H ATOM 416 C10 CHL K 322 28.199 51.823 31.907 1.00 0.00 C ATOM 417 H48 CHL K 322 27.960 52.471 32.795 1.00 0.00 H ATOM 418 H49 CHL K 322 28.344 52.507 31.033 1.00 0.00 H ATOM 419 C8 CHL K 322 26.995 50.951 31.590 1.00 0.00 C ATOM 420 H44 CHL K 322 26.945 50.167 32.403 1.00 0.00 H ATOM 421 C9 CHL K 322 25.762 51.841 31.604 1.00 0.00 C ATOM 422 H45 CHL K 322 25.601 52.283 32.618 1.00 0.00 H ATOM 423 H46 CHL K 322 24.850 51.222 31.402 1.00 0.00 H ATOM 424 H47 CHL K 322 25.821 52.702 30.890 1.00 0.00 H ATOM 425 C7 CHL K 322 27.171 50.075 30.358 1.00 0.00 C ATOM 426 H42 CHL K 322 27.191 50.669 29.419 1.00 0.00 H ATOM 427 H43 CHL K 322 28.161 49.559 30.464 1.00 0.00 H ATOM 428 C6 CHL K 322 26.033 49.071 30.272 1.00 0.00 C ATOM 429 H40 CHL K 322 25.883 48.583 31.277 1.00 0.00 H ATOM 430 H41 CHL K 322 25.074 49.578 30.017 1.00 0.00 H ATOM 431 C5 CHL K 322 26.349 47.944 29.309 1.00 0.00 C ATOM 432 H38 CHL K 322 26.553 48.386 28.291 1.00 0.00 H ATOM 433 H39 CHL K 322 25.538 47.177 29.194 1.00 0.00 H ATOM 434 C3 CHL K 322 27.565 47.171 29.685 1.00 0.00 C ATOM 435 C4 CHL K 322 27.521 46.281 30.865 1.00 0.00 C ATOM 436 H35 CHL K 322 27.904 46.858 31.751 1.00 0.00 H ATOM 437 H36 CHL K 322 28.037 45.325 30.594 1.00 0.00 H ATOM 438 H37 CHL K 322 26.463 46.112 31.189 1.00 0.00 H ATOM 439 C2 CHL K 322 28.697 47.150 28.971 1.00 0.00 C ATOM 440 H34 CHL K 322 29.475 46.395 29.129 1.00 0.00 H ATOM 441 C1 CHL K 322 29.285 48.104 27.992 1.00 0.00 ATOM 442 H32 CHL K 322 29.447 49.108 28.468 1.00 0.00 H ATOM 443 H33 CHL K 322 28.713 48.014 27.034 1.00 0.00 H ATOM 444 O2A CHL K 322 30.624 47.675 27.732 1.00 0.00 O ATOM 445 CGA CHL K 322 31.531 48.555 27.210 1.00 0.00 ATOM 446 O1A CHL K 322 31.283 49.751 27.040 1.00 0.00 ATOM 447 CBA CHL K 322 32.817 47.841 26.947 1.00 0.00 C ATOM 448 H9 CHL K 322 33.352 48.496 26.203 1.00 0.00 H ATOM 449 H10 CHL K 322 32.613 46.889 26.392 1.00 0.00 H ATOM 450 CAA CHL K 322 33.725 47.638 28.151 1.00 0.00 C ATOM 451 H7 CHL K 322 33.819 48.623 28.696 1.00 0.00 H ATOM 452 H8 CHL K 322 33.077 46.981 28.800 1.00 0.00 H ATOM 453 C2A CHL K 322 34.977 46.881 28.121 1.00 0.00 ATOM 454 C1A CHL K 322 35.363 46.069 29.314 1.00 0.00 ATOM 455 CHA CHL K 322 35.105 45.967 30.649 1.00 0.00 ATOM 456 C4D CHL K 322 35.157 44.783 31.451 1.00 0.00 ATOM 457 ND CHL K 322 35.537 43.505 31.282 1.00 0.00 ATOM 458 MG CHL K 322 36.171 42.905 29.460 1.00 0.00 MG ATOM 459 NB CHL K 322 37.405 42.382 27.972 1.00 0.00 ATOM 460 C1B CHL K 322 37.802 43.261 26.990 1.00 0.00 ATOM 461 CHB CHL K 322 37.376 44.551 26.689 1.00 0.00 ATOM 462 H1 CHL K 322 37.722 44.935 25.718 1.00 0.00 H ATOM 463 C4A CHL K 322 36.661 45.426 27.489 1.00 0.00 ATOM 464 NA CHL K 322 36.492 45.346 28.840 1.00 0.00 ATOM 465 C3A CHL K 322 35.762 46.542 27.035 1.00 0.00 ATOM 466 CMA CHL K 322 36.105 47.359 25.866 1.00 0.00 C ATOM 467 H4 CHL K 322 36.696 48.239 26.236 1.00 0.00 H ATOM 468 H5 CHL K 322 35.199 47.738 25.332 1.00 0.00 H ATOM 469 H6 CHL K 322 36.740 46.764 25.166 1.00 0.00 H ATOM 470 C2B CHL K 322 38.775 42.524 26.127 1.00 0.00 ATOM 471 CMB CHL K 322 39.564 43.031 25.010 1.00 0.00 C ATOM 472 H11 CHL K 322 40.333 42.286 24.682 1.00 0.00 H ATOM 473 H12 CHL K 322 40.076 43.941 25.416 1.00 0.00 H ATOM 474 H13 CHL K 322 38.961 43.274 24.097 1.00 0.00 H ATOM 475 C3B CHL K 322 38.843 41.228 26.590 1.00 0.00 ATOM 476 CAB CHL K 322 39.657 40.173 26.048 1.00 0.00 C ATOM 477 H14 CHL K 322 39.336 40.013 24.995 1.00 0.00 H ATOM 478 CBB CHL K 322 40.793 39.703 26.552 1.00 0.00 C ATOM 479 H15 CHL K 322 41.625 39.290 25.975 1.00 0.00 H ATOM 480 H16 CHL K 322 41.144 39.820 27.574 1.00 0.00 H ATOM 481 C4B CHL K 322 38.100 41.172 27.902 1.00 0.00 ATOM 482 CHC CHL K 322 38.164 40.142 28.781 1.00 0.00 ATOM 483 H2 CHL K 322 38.827 39.299 28.528 1.00 0.00 H ATOM 484 C1C CHL K 322 37.722 40.088 30.138 1.00 0.00 ATOM 485 NC CHL K 322 37.240 41.088 30.933 1.00 0.00 ATOM 486 C4C CHL K 322 36.529 40.676 32.061 1.00 0.00 ATOM 487 C3C CHL K 322 36.706 39.218 32.104 1.00 0.00 ATOM 488 C2C CHL K 322 37.504 38.926 31.004 1.00 0.00 ATOM 489 CMC CHL K 322 38.189 37.657 30.793 1.00 0.00 C ATOM 490 H17 CHL K 322 37.558 36.844 30.342 1.00 0.00 H ATOM 491 H18 CHL K 322 38.750 37.261 31.675 1.00 0.00 H ATOM 492 H19 CHL K 322 38.936 37.673 29.953 1.00 0.00 H ATOM 493 CAC CHL K 322 35.884 38.362 32.979 1.00 0.00 C ATOM 494 H20 CHL K 322 36.271 37.330 32.741 1.00 0.00 H ATOM 495 H21 CHL K 322 34.841 38.421 32.582 1.00 0.00 H ATOM 496 CBC CHL K 322 35.857 38.577 34.480 1.00 0.00 C ATOM 497 H22 CHL K 322 35.339 37.706 34.956 1.00 0.00 H ATOM 498 H23 CHL K 322 35.179 39.459 34.626 1.00 0.00 H ATOM 499 H24 CHL K 322 36.862 38.624 34.968 1.00 0.00 H ATOM 500 CHD CHL K 322 35.792 41.567 32.825 1.00 0.00 ATOM 501 H3 CHL K 322 35.262 41.129 33.704 1.00 0.00 H ATOM 502 C1D CHL K 322 35.454 42.886 32.535 1.00 0.00 ATOM 503 C2D CHL K 322 34.810 43.836 33.452 1.00 0.00 ATOM 504 CMD CHL K 322 34.279 43.718 34.806 1.00 0.00 C ATOM 505 H25 CHL K 322 34.929 43.159 35.529 1.00 0.00 H ATOM 506 H26 CHL K 322 33.256 43.263 34.839 1.00 0.00 H ATOM 507 H27 CHL K 322 34.089 44.772 35.128 1.00 0.00 H ATOM 508 C3D CHL K 322 34.647 45.057 32.801 1.00 0.00 ATOM 509 CAD CHL K 322 34.229 46.438 32.916 1.00 0.00 ATOM 510 OBD CHL K 322 33.929 47.152 33.873 1.00 0.00 ATOM 511 CBD CHL K 322 34.772 47.096 31.605 1.00 0.00 C ATOM 512 H28 CHL K 322 35.764 47.581 31.824 1.00 0.00 H ATOM 513 CGD CHL K 322 33.899 48.245 31.161 1.00 0.00 ATOM 514 O1D CHL K 322 34.322 49.381 30.966 1.00 0.00 ATOM 515 O2D CHL K 322 32.596 47.990 30.880 1.00 0.00 O ATOM 516 CED CHL K 322 31.683 49.002 30.440 1.00 0.00 ATOM 517 H29 CHL K 322 31.527 49.753 31.252 1.00 0.00 H ATOM 518 H30 CHL K 322 30.727 48.481 30.194 1.00 0.00 H ATOM 519 H31 CHL K 322 32.114 49.505 29.537 1.00 0.00 H END If you find results from this site helpful for your research, please cite one of our papers:
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