Supporting Information Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations. Jiří Šponer*, Arnošt Mládek, Naďa Špačková, Xiaohui Cang, Thomas E. Cheatham III, and Stefan Grimme* ====================================================== Initial geometries REMARK AA initial geometry ATOM 1 H5T DG5 1 -9.694 3.262 2.571 ATOM 2 O5* DG5 1 -9.644 2.870 1.696 ATOM 3 C5* DG5 1 -10.268 3.538 0.603 ATOM 4 1H5* DG5 1 -9.807 4.517 0.474 ATOM 5 2H5* DG5 1 -11.340 3.659 0.761 ATOM 6 C4* DG5 1 -10.040 2.716 -0.639 ATOM 7 H4* DG5 1 -10.631 3.129 -1.457 ATOM 8 O4* DG5 1 -8.648 2.880 -1.072 ATOM 9 C1* DG5 1 -8.002 1.613 -1.114 ATOM 10 H1* DG5 1 -7.836 1.221 -2.117 ATOM 11 N9 DG5 1 -6.655 1.792 -0.586 ATOM 12 C8 DG5 1 -6.312 2.091 0.723 ATOM 13 H8 DG5 1 -7.076 2.164 1.483 ATOM 14 N7 DG5 1 -5.038 2.262 0.903 ATOM 15 C5 DG5 1 -4.492 2.081 -0.371 ATOM 16 C6 DG5 1 -3.150 2.119 -0.817 ATOM 17 O6 DG5 1 -2.141 2.388 -0.156 ATOM 18 N1 DG5 1 -3.040 1.843 -2.164 ATOM 19 H1 DG5 1 -2.123 1.792 -2.560 ATOM 20 C2 DG5 1 -4.087 1.567 -2.979 ATOM 21 N2 DG5 1 -3.788 1.267 -4.264 ATOM 22 1H2 DG5 1 -2.870 1.238 -4.684 ATOM 23 2H2 DG5 1 -4.568 1.070 -4.874 ATOM 24 N3 DG5 1 -5.353 1.505 -2.600 ATOM 25 C4 DG5 1 -5.485 1.803 -1.288 ATOM 26 C3* DG5 1 -10.252 1.216 -0.470 ATOM 27 H3* DG5 1 -10.868 0.894 0.370 ATOM 28 C2* DG5 1 -8.863 0.688 -0.301 ATOM 29 1H2* DG5 1 -8.748 0.281 0.703 ATOM 30 2H2* DG5 1 -8.681 -0.098 -1.034 ATOM 31 O3* DG5 1 -10.908 0.772 -1.680 ATOM 32 P DG3 2 -11.251 -0.781 -1.901 ATOM 33 O1P DG3 2 -12.497 -0.820 -2.697 ATOM 34 O2P DG3 2 -11.281 -1.535 -0.618 ATOM 35 O5* DG3 2 -10.006 -1.301 -2.758 ATOM 36 C5* DG3 2 -9.843 -0.793 -4.090 ATOM 37 1H5* DG3 2 -9.618 0.272 -4.044 ATOM 38 2H5* DG3 2 -10.746 -0.948 -4.680 ATOM 39 C4* DG3 2 -8.713 -1.502 -4.735 ATOM 40 H4* DG3 2 -8.582 -1.177 -5.767 ATOM 41 O4* DG3 2 -7.499 -1.096 -4.072 ATOM 42 C1* DG3 2 -6.628 -2.238 -4.059 ATOM 43 H1* DG3 2 -5.987 -2.346 -4.934 ATOM 44 N9 DG3 2 -5.684 -1.975 -2.967 ATOM 45 C8 DG3 2 -5.973 -1.653 -1.653 ATOM 46 H8 DG3 2 -6.992 -1.679 -1.296 ATOM 47 N7 DG3 2 -4.934 -1.336 -0.958 ATOM 48 C5 DG3 2 -3.865 -1.519 -1.822 ATOM 49 C6 DG3 2 -2.468 -1.392 -1.624 ATOM 50 O6 DG3 2 -1.902 -1.008 -0.591 ATOM 51 N1 DG3 2 -1.729 -1.684 -2.742 ATOM 52 H1 DG3 2 -0.732 -1.657 -2.671 ATOM 53 C2 DG3 2 -2.261 -2.077 -3.931 ATOM 54 N2 DG3 2 -1.417 -2.446 -4.897 ATOM 55 1H2 DG3 2 -0.408 -2.457 -4.851 ATOM 56 2H2 DG3 2 -1.831 -2.726 -5.775 ATOM 57 N3 DG3 2 -3.587 -2.180 -4.167 ATOM 58 C4 DG3 2 -4.314 -1.905 -3.072 ATOM 59 C3* DG3 2 -8.789 -3.023 -4.618 ATOM 60 H3* DG3 2 -9.675 -3.406 -4.111 ATOM 61 C2* DG3 2 -7.539 -3.448 -3.850 ATOM 62 1H2* DG3 2 -7.828 -4.048 -2.988 ATOM 63 2H2* DG3 2 -6.894 -4.037 -4.502 ATOM 64 O3* DG3 2 -8.825 -3.504 -5.976 ATOM 65 H3T DG3 2 -8.874 -4.458 -6.067 TER ATOM 66 H5T DG5 3 3.063 4.619 9.537 ATOM 67 O5* DG5 3 2.146 4.359 9.423 ATOM 68 C5* DG5 3 1.141 5.270 9.741 ATOM 69 1H5* DG5 3 1.249 6.099 9.041 ATOM 70 2H5* DG5 3 1.105 5.657 10.759 ATOM 71 C4* DG5 3 -0.142 4.535 9.445 ATOM 72 H4* DG5 3 -0.899 5.207 9.849 ATOM 73 O4* DG5 3 -0.401 4.512 8.014 ATOM 74 C1* DG5 3 -0.721 3.181 7.595 ATOM 75 H1* DG5 3 -1.779 2.960 7.454 ATOM 76 N9 DG5 3 -0.148 2.960 6.286 ATOM 77 C8 DG5 3 1.203 2.914 5.961 ATOM 78 H8 DG5 3 1.967 2.966 6.722 ATOM 79 N7 DG5 3 1.406 2.807 4.676 ATOM 80 C5 DG5 3 0.132 2.813 4.110 ATOM 81 C6 DG5 3 -0.299 2.720 2.769 ATOM 82 O6 DG5 3 0.429 2.661 1.755 ATOM 83 N1 DG5 3 -1.669 2.746 2.630 ATOM 84 H1 DG5 3 -2.080 2.744 1.718 ATOM 85 C2 DG5 3 -2.521 2.788 3.707 ATOM 86 N2 DG5 3 -3.836 2.724 3.437 ATOM 87 1H2 DG5 3 -4.267 2.660 2.526 ATOM 88 2H2 DG5 3 -4.462 2.764 4.229 ATOM 89 N3 DG5 3 -2.159 2.896 4.962 ATOM 90 C4 DG5 3 -0.816 2.906 5.103 ATOM 91 C3* DG5 3 -0.320 3.112 9.934 ATOM 92 H3* DG5 3 0.310 2.697 10.721 ATOM 93 C2* DG5 3 -0.165 2.286 8.674 ATOM 94 1H2* DG5 3 0.789 1.759 8.700 ATOM 95 2H2* DG5 3 -0.978 1.563 8.611 ATOM 96 O3* DG5 3 -1.679 3.149 10.433 ATOM 97 P DG3 4 -2.257 1.936 11.273 ATOM 98 O1P DG3 4 -3.083 2.532 12.333 ATOM 99 O2P DG3 4 -1.120 1.089 11.798 ATOM 100 O5* DG3 4 -3.089 1.084 10.213 ATOM 101 C5* DG3 4 -4.366 1.585 9.754 ATOM 102 1H5* DG3 4 -4.338 2.571 9.290 ATOM 103 2H5* DG3 4 -5.012 1.615 10.632 ATOM 104 C4* DG3 4 -4.922 0.581 8.760 ATOM 105 H4* DG3 4 -5.956 0.736 8.452 ATOM 106 O4* DG3 4 -4.159 0.718 7.545 ATOM 107 C1* DG3 4 -3.870 -0.610 7.086 ATOM 108 H1* DG3 4 -4.743 -0.922 6.513 ATOM 109 N9 DG3 4 -2.838 -0.521 6.106 ATOM 110 C8 DG3 4 -1.509 -0.391 6.347 ATOM 111 H8 DG3 4 -1.134 -0.369 7.360 ATOM 112 N7 DG3 4 -0.793 -0.300 5.264 ATOM 113 C5 DG3 4 -1.702 -0.479 4.234 ATOM 114 C6 DG3 4 -1.535 -0.526 2.819 ATOM 115 O6 DG3 4 -0.451 -0.466 2.215 ATOM 116 N1 DG3 4 -2.698 -0.689 2.118 ATOM 117 H1 DG3 4 -2.675 -0.773 1.122 ATOM 118 C2 DG3 4 -3.914 -0.772 2.726 ATOM 119 N2 DG3 4 -4.966 -0.950 1.921 ATOM 120 1H2 DG3 4 -4.956 -1.018 0.913 ATOM 121 2H2 DG3 4 -5.871 -1.003 2.366 ATOM 122 N3 DG3 4 -4.118 -0.716 4.042 ATOM 123 C4 DG3 4 -2.974 -0.632 4.741 ATOM 124 C3* DG3 4 -4.620 -0.856 9.189 ATOM 125 H3* DG3 4 -4.359 -0.943 10.244 ATOM 126 C2* DG3 4 -3.487 -1.408 8.339 ATOM 127 1H2* DG3 4 -2.615 -1.588 8.968 ATOM 128 2H2* DG3 4 -3.801 -2.344 7.878 ATOM 129 O3* DG3 4 -5.820 -1.556 8.962 ATOM 130 H3T DG3 4 -5.793 -2.489 9.186 TER ATOM 131 H5T DG5 5 9.940 1.080 -3.357 ATOM 132 O5* DG5 5 9.875 1.159 -2.402 ATOM 133 C5* DG5 5 10.513 2.251 -1.756 ATOM 134 1H5* DG5 5 10.068 3.172 -2.134 ATOM 135 2H5* DG5 5 11.587 2.263 -1.943 ATOM 136 C4* DG5 5 10.273 2.158 -0.294 ATOM 137 H4* DG5 5 10.862 2.910 0.231 ATOM 138 O4* DG5 5 8.911 2.485 0.020 ATOM 139 C1* DG5 5 8.235 1.394 0.625 ATOM 140 H1* DG5 5 8.043 1.444 1.697 ATOM 141 N9 DG5 5 6.888 1.324 0.032 ATOM 142 C8 DG5 5 6.558 1.075 -1.266 ATOM 143 H8 DG5 5 7.319 0.781 -1.973 ATOM 144 N7 DG5 5 5.274 1.232 -1.529 ATOM 145 C5 DG5 5 4.744 1.619 -0.292 ATOM 146 C6 DG5 5 3.407 1.900 0.086 ATOM 147 O6 DG5 5 2.384 1.899 -0.621 ATOM 148 N1 DG5 5 3.274 2.201 1.423 ATOM 149 H1 DG5 5 2.394 2.524 1.771 ATOM 150 C2 DG5 5 4.317 2.157 2.299 ATOM 151 N2 DG5 5 4.026 2.474 3.571 ATOM 152 1H2 DG5 5 3.126 2.750 3.938 ATOM 153 2H2 DG5 5 4.793 2.453 4.228 ATOM 154 N3 DG5 5 5.577 1.904 1.969 ATOM 155 C4 DG5 5 5.722 1.675 0.654 ATOM 156 C3* DG5 5 10.531 0.766 0.238 ATOM 157 H3* DG5 5 11.149 0.069 -0.328 ATOM 158 C2* DG5 5 9.130 0.206 0.369 ATOM 159 1H2* DG5 5 8.998 -0.613 -0.338 ATOM 160 2H2* DG5 5 8.979 -0.163 1.384 ATOM 161 O3* DG5 5 11.093 0.959 1.552 ATOM 162 P DG3 6 11.695 -0.255 2.405 ATOM 163 O1P DG3 6 12.850 0.282 3.112 ATOM 164 O2P DG3 6 11.932 -1.463 1.556 ATOM 165 O5* DG3 6 10.485 -0.632 3.395 ATOM 166 C5* DG3 6 10.216 0.351 4.410 ATOM 167 1H5* DG3 6 9.893 1.275 3.930 ATOM 168 2H5* DG3 6 11.048 0.562 5.082 ATOM 169 C4* DG3 6 9.063 -0.224 5.210 ATOM 170 H4* DG3 6 8.944 0.454 6.055 ATOM 171 O4* DG3 6 7.860 -0.058 4.443 ATOM 172 C1* DG3 6 7.047 -1.201 4.636 ATOM 173 H1* DG3 6 6.416 -1.061 5.514 ATOM 174 N9 DG3 6 6.133 -1.230 3.571 ATOM 175 C8 DG3 6 6.414 -1.449 2.245 ATOM 176 H8 DG3 6 7.431 -1.607 1.919 ATOM 177 N7 DG3 6 5.357 -1.439 1.481 ATOM 178 C5 DG3 6 4.315 -1.145 2.339 ATOM 179 C6 DG3 6 2.928 -0.957 2.112 ATOM 180 O6 DG3 6 2.345 -0.974 1.020 ATOM 181 N1 DG3 6 2.208 -0.683 3.256 ATOM 182 H1 DG3 6 1.209 -0.651 3.216 ATOM 183 C2 DG3 6 2.792 -0.584 4.488 ATOM 184 N2 DG3 6 1.967 -0.389 5.533 ATOM 185 1H2 DG3 6 0.962 -0.296 5.505 ATOM 186 2H2 DG3 6 2.401 -0.307 6.441 ATOM 187 N3 DG3 6 4.082 -0.787 4.765 ATOM 188 C4 DG3 6 4.776 -1.053 3.634 ATOM 189 C3* DG3 6 9.073 -1.696 5.632 ATOM 190 H3* DG3 6 9.999 -2.270 5.622 ATOM 191 C2* DG3 6 8.077 -2.321 4.663 ATOM 192 1H2* DG3 6 8.616 -2.856 3.881 ATOM 193 2H2* DG3 6 7.434 -3.017 5.201 ATOM 194 O3* DG3 6 8.971 -1.479 7.047 ATOM 195 H3T DG3 6 8.956 -2.278 7.579 TER ATOM 196 H5T DG5 7 -3.209 0.203 -9.849 ATOM 197 O5* DG5 7 -2.272 0.003 -9.784 ATOM 198 C5* DG5 7 -1.365 0.636 -10.686 ATOM 199 1H5* DG5 7 -1.401 1.704 -10.469 ATOM 200 2H5* DG5 7 -1.523 0.477 -11.753 ATOM 201 C4* DG5 7 0.014 0.087 -10.292 ATOM 202 H4* DG5 7 0.670 0.473 -11.072 ATOM 203 O4* DG5 7 0.527 0.661 -9.070 ATOM 204 C1* DG5 7 0.742 -0.336 -8.084 ATOM 205 H1* DG5 7 1.782 -0.603 -7.898 ATOM 206 N9 DG5 7 0.263 0.068 -6.804 ATOM 207 C8 DG5 7 -1.053 0.308 -6.492 ATOM 208 H8 DG5 7 -1.830 0.095 -7.211 ATOM 209 N7 DG5 7 -1.229 0.796 -5.294 ATOM 210 C5 DG5 7 0.072 0.875 -4.776 ATOM 211 C6 DG5 7 0.547 1.286 -3.502 ATOM 212 O6 DG5 7 -0.138 1.699 -2.543 ATOM 213 N1 DG5 7 1.906 1.211 -3.375 ATOM 214 H1 DG5 7 2.335 1.513 -2.524 ATOM 215 C2 DG5 7 2.729 0.757 -4.367 ATOM 216 N2 DG5 7 4.042 0.716 -4.066 ATOM 217 1H2 DG5 7 4.475 0.994 -3.197 ATOM 218 2H2 DG5 7 4.662 0.390 -4.794 ATOM 219 N3 DG5 7 2.328 0.381 -5.582 ATOM 220 C4 DG5 7 0.990 0.461 -5.709 ATOM 221 C3* DG5 7 0.135 -1.417 -10.127 ATOM 222 H3* DG5 7 -0.625 -2.041 -10.598 ATOM 223 C2* DG5 7 0.087 -1.613 -8.601 ATOM 224 1H2* DG5 7 -0.828 -2.139 -8.330 ATOM 225 2H2* DG5 7 0.950 -2.198 -8.282 ATOM 226 O3* DG5 7 1.398 -1.758 -10.726 ATOM 227 P DG3 8 1.923 -3.276 -10.742 ATOM 228 O1P DG3 8 2.591 -3.428 -12.047 ATOM 229 O2P DG3 8 0.814 -4.238 -10.473 ATOM 230 O5* DG3 8 2.968 -3.315 -9.512 ATOM 231 C5* DG3 8 4.219 -2.611 -9.640 ATOM 232 1H5* DG3 8 4.014 -1.541 -9.595 ATOM 233 2H5* DG3 8 4.765 -2.838 -10.556 ATOM 234 C4* DG3 8 5.054 -3.002 -8.459 ATOM 235 H4* DG3 8 6.018 -2.497 -8.520 ATOM 236 O4* DG3 8 4.438 -2.463 -7.271 ATOM 237 C1* DG3 8 4.566 -3.417 -6.218 ATOM 238 H1* DG3 8 5.443 -3.313 -5.579 ATOM 239 N9 DG3 8 3.458 -3.134 -5.328 ATOM 240 C8 DG3 8 2.112 -3.157 -5.623 ATOM 241 H8 DG3 8 1.776 -3.524 -6.582 ATOM 242 N7 DG3 8 1.349 -2.708 -4.663 ATOM 243 C5 DG3 8 2.256 -2.450 -3.639 ATOM 244 C6 DG3 8 2.055 -1.946 -2.318 ATOM 245 O6 DG3 8 0.970 -1.583 -1.834 ATOM 246 N1 DG3 8 3.207 -1.807 -1.598 ATOM 247 H1 DG3 8 3.161 -1.488 -0.651 ATOM 248 C2 DG3 8 4.446 -2.117 -2.100 ATOM 249 N2 DG3 8 5.485 -2.000 -1.263 ATOM 250 1H2 DG3 8 5.459 -1.696 -0.300 ATOM 251 2H2 DG3 8 6.395 -2.221 -1.640 ATOM 252 N3 DG3 8 4.675 -2.553 -3.346 ATOM 253 C4 DG3 8 3.542 -2.676 -4.042 ATOM 254 C3* DG3 8 5.220 -4.503 -8.262 ATOM 255 H3* DG3 8 4.867 -5.198 -9.024 ATOM 256 C2* DG3 8 4.444 -4.723 -6.979 ATOM 257 1H2* DG3 8 3.565 -5.333 -7.186 ATOM 258 2H2* DG3 8 5.078 -5.233 -6.254 ATOM 259 O3* DG3 8 6.639 -4.697 -8.129 ATOM 260 H3T DG3 8 6.913 -5.607 -7.996 TER ATOM 261 K+ K+ 9 0.304 -0.234 0.003 TER END REMARK SA-aabb initial geometry ATOM 1 H5T DG5 1 3.943 25.818 36.348 ATOM 2 O5* DG5 1 3.567 25.101 36.862 ATOM 3 C5* DG5 1 2.291 24.777 36.333 ATOM 4 1H5* DG5 1 2.317 24.807 35.244 ATOM 5 2H5* DG5 1 1.566 25.515 36.676 ATOM 6 C4* DG5 1 1.846 23.375 36.770 ATOM 7 H4* DG5 1 0.761 23.325 36.674 ATOM 8 O4* DG5 1 2.435 22.399 35.918 ATOM 9 C1* DG5 1 3.187 21.489 36.705 ATOM 10 H1* DG5 1 2.554 20.635 36.949 ATOM 11 N9 DG5 1 4.376 21.008 35.959 ATOM 12 C8 DG5 1 4.679 19.713 35.621 ATOM 13 H8 DG5 1 4.058 18.882 35.922 ATOM 14 N7 DG5 1 5.761 19.577 34.902 ATOM 15 C5 DG5 1 6.215 20.890 34.751 ATOM 16 C6 DG5 1 7.352 21.422 34.053 ATOM 17 O6 DG5 1 8.195 20.808 33.406 ATOM 18 N1 DG5 1 7.482 22.794 34.148 ATOM 19 H1 DG5 1 8.251 23.216 33.647 ATOM 20 C2 DG5 1 6.599 23.570 34.832 ATOM 21 N2 DG5 1 6.774 24.859 34.874 ATOM 22 1H2 DG5 1 7.581 25.280 34.436 ATOM 23 2H2 DG5 1 6.122 25.404 35.420 ATOM 24 N3 DG5 1 5.536 23.121 35.477 ATOM 25 C4 DG5 1 5.386 21.768 35.408 ATOM 26 C3* DG5 1 2.251 23.053 38.221 ATOM 27 H3* DG5 1 2.483 23.967 38.768 ATOM 28 C2* DG5 1 3.519 22.217 38.010 ATOM 29 1H2* DG5 1 4.380 22.873 37.883 ATOM 30 2H2* DG5 1 3.725 21.529 38.831 ATOM 31 O3* DG5 1 1.190 22.366 38.870 ATOM 32 P DG3 2 1.268 21.921 40.416 ATOM 33 O1P DG3 2 -0.106 21.593 40.869 ATOM 34 O2P DG3 2 2.057 22.926 41.172 ATOM 35 O5* DG3 2 2.120 20.562 40.341 ATOM 36 C5* DG3 2 1.707 19.488 39.507 ATOM 37 1H5* DG3 2 1.406 19.862 38.528 ATOM 38 2H5* DG3 2 0.850 18.985 39.954 ATOM 39 C4* DG3 2 2.827 18.471 39.284 ATOM 40 H4* DG3 2 2.398 17.629 38.739 ATOM 41 O4* DG3 2 3.903 18.990 38.519 ATOM 42 C1* DG3 2 5.100 18.445 39.045 ATOM 43 H1* DG3 2 5.208 17.412 38.715 ATOM 44 N9 DG3 2 6.267 19.213 38.573 ATOM 45 C8 DG3 2 6.552 20.545 38.734 ATOM 46 H8 DG3 2 5.946 21.195 39.348 ATOM 47 N7 DG3 2 7.583 20.957 38.045 ATOM 48 C5 DG3 2 8.035 19.797 37.406 ATOM 49 C6 DG3 2 9.117 19.578 36.488 ATOM 50 O6 DG3 2 9.904 20.407 36.035 ATOM 51 N1 DG3 2 9.246 18.264 36.075 ATOM 52 H1 DG3 2 10.025 18.049 35.469 ATOM 53 C2 DG3 2 8.413 17.271 36.497 ATOM 54 N2 DG3 2 8.614 16.058 36.066 ATOM 55 1H2 DG3 2 9.341 15.874 35.390 ATOM 56 2H2 DG3 2 7.977 15.336 36.371 ATOM 57 N3 DG3 2 7.390 17.430 37.328 ATOM 58 C4 DG3 2 7.251 18.721 37.750 ATOM 59 C3* DG3 2 3.438 17.946 40.582 ATOM 60 H3* DG3 2 2.920 18.320 41.466 ATOM 61 C2* DG3 2 4.887 18.431 40.551 ATOM 62 1H2* DG3 2 4.969 19.434 40.969 ATOM 63 2H2* DG3 2 5.569 17.745 41.055 ATOM 64 O3* DG3 2 3.367 16.536 40.476 ATOM 65 H3T DG3 2 3.693 16.157 41.295 TER ATOM 66 H5T DG5 3 19.146 27.514 32.055 ATOM 67 O5* DG5 3 19.544 26.843 31.496 ATOM 68 C5* DG5 3 19.053 25.580 31.899 ATOM 69 1H5* DG5 3 17.965 25.577 31.970 ATOM 70 2H5* DG5 3 19.470 25.306 32.869 ATOM 71 C4* DG5 3 19.511 24.591 30.839 ATOM 72 H4* DG5 3 20.600 24.625 30.806 ATOM 73 O4* DG5 3 19.073 23.292 31.195 ATOM 74 C1* DG5 3 18.153 22.837 30.219 ATOM 75 H1* DG5 3 18.679 22.171 29.534 ATOM 76 N9 DG5 3 17.064 22.088 30.885 ATOM 77 C8 DG5 3 16.820 20.742 30.785 ATOM 78 H8 DG5 3 17.401 20.105 30.135 ATOM 79 N7 DG5 3 15.865 20.302 31.558 ATOM 80 C5 DG5 3 15.436 21.457 32.223 ATOM 81 C6 DG5 3 14.418 21.641 33.218 ATOM 82 O6 DG5 3 13.690 20.787 33.716 ATOM 83 N1 DG5 3 14.262 22.951 33.631 ATOM 84 H1 DG5 3 13.548 23.128 34.323 ATOM 85 C2 DG5 3 15.029 23.971 33.160 ATOM 86 N2 DG5 3 14.818 25.177 33.612 ATOM 87 1H2 DG5 3 14.089 25.352 34.289 ATOM 88 2H2 DG5 3 15.370 25.931 33.228 ATOM 89 N3 DG5 3 15.990 23.842 32.254 ATOM 90 C4 DG5 3 16.152 22.558 31.812 ATOM 91 C3* DG5 3 18.939 24.932 29.454 ATOM 92 H3* DG5 3 18.656 25.982 29.385 ATOM 93 C2* DG5 3 17.694 24.052 29.409 ATOM 94 1H2* DG5 3 16.866 24.569 29.895 ATOM 95 2H2* DG5 3 17.413 23.782 28.391 ATOM 96 O3* DG5 3 19.927 24.632 28.477 ATOM 97 P DG3 4 19.763 25.020 26.925 ATOM 98 O1P DG3 4 21.103 24.940 26.290 ATOM 99 O2P DG3 4 18.983 26.277 26.810 ATOM 100 O5* DG3 4 18.867 23.810 26.380 ATOM 101 C5* DG3 4 19.351 22.477 26.447 ATOM 102 1H5* DG3 4 19.773 22.280 27.433 ATOM 103 2H5* DG3 4 20.136 22.336 25.704 ATOM 104 C4* DG3 4 18.252 21.447 26.213 ATOM 105 H4* DG3 4 18.724 20.465 26.177 ATOM 106 O4* DG3 4 17.294 21.452 27.260 ATOM 107 C1* DG3 4 16.016 21.324 26.667 ATOM 108 H1* DG3 4 15.830 20.276 26.432 ATOM 109 N9 DG3 4 14.988 21.784 27.615 ATOM 110 C8 DG3 4 14.722 23.048 28.077 ATOM 111 H8 DG3 4 15.237 23.921 27.703 ATOM 112 N7 DG3 4 13.833 23.091 29.034 ATOM 113 C5 DG3 4 13.451 21.751 29.178 ATOM 114 C6 DG3 4 12.504 21.121 30.052 ATOM 115 O6 DG3 4 11.827 21.645 30.932 ATOM 116 N1 DG3 4 12.372 19.759 29.853 ATOM 117 H1 DG3 4 11.660 19.289 30.394 ATOM 118 C2 DG3 4 13.112 19.066 28.946 ATOM 119 N2 DG3 4 12.911 17.784 28.811 ATOM 120 1H2 DG3 4 12.174 17.320 29.323 ATOM 121 2H2 DG3 4 13.475 17.290 28.135 ATOM 122 N3 DG3 4 14.025 19.599 28.142 ATOM 123 C4 DG3 4 14.141 20.951 28.299 ATOM 124 C3* DG3 4 17.487 21.662 24.907 ATOM 125 H3* DG3 4 17.943 22.428 24.279 ATOM 126 C2* DG3 4 16.087 22.082 25.348 ATOM 127 1H2* DG3 4 16.037 23.160 25.503 ATOM 128 2H2* DG3 4 15.315 21.757 24.650 ATOM 129 O3* DG3 4 17.470 20.395 24.277 ATOM 130 H3T DG3 4 17.043 20.489 23.423 TER ATOM 131 H5T DG5 5 16.658 12.335 29.595 ATOM 132 O5* DG5 5 15.825 11.924 29.838 ATOM 133 C5* DG5 5 15.178 12.747 30.787 ATOM 134 1H5* DG5 5 14.973 13.738 30.381 ATOM 135 2H5* DG5 5 15.777 12.852 31.692 ATOM 136 C4* DG5 5 13.874 12.037 31.101 ATOM 137 H4* DG5 5 14.108 11.007 31.372 ATOM 138 O4* DG5 5 13.241 12.685 32.184 ATOM 139 C1* DG5 5 11.960 13.101 31.761 ATOM 140 H1* DG5 5 11.237 12.333 32.036 ATOM 141 N9 DG5 5 11.620 14.366 32.445 ATOM 142 C8 DG5 5 10.578 14.558 33.313 ATOM 143 H8 DG5 5 9.851 13.785 33.513 ATOM 144 N7 DG5 5 10.569 15.723 33.900 ATOM 145 C5 DG5 5 11.692 16.360 33.364 ATOM 146 C6 DG5 5 12.227 17.665 33.620 ATOM 147 O6 DG5 5 11.798 18.509 34.404 ATOM 148 N1 DG5 5 13.348 17.969 32.870 ATOM 149 H1 DG5 5 13.759 18.880 33.017 ATOM 150 C2 DG5 5 13.921 17.090 32.002 ATOM 151 N2 DG5 5 14.994 17.466 31.360 ATOM 152 1H2 DG5 5 15.357 18.401 31.475 ATOM 153 2H2 DG5 5 15.404 16.823 30.697 ATOM 154 N3 DG5 5 13.466 15.866 31.747 ATOM 155 C4 DG5 5 12.338 15.550 32.457 ATOM 156 C3* DG5 5 12.944 12.056 29.879 ATOM 157 H3* DG5 5 13.496 12.308 28.973 ATOM 158 C2* DG5 5 11.987 13.189 30.235 ATOM 159 1H2* DG5 5 12.408 14.140 29.906 ATOM 160 2H2* DG5 5 10.998 13.046 29.802 ATOM 161 O3* DG5 5 12.338 10.778 29.735 ATOM 162 P DG3 6 11.519 10.354 28.415 ATOM 163 O1P DG3 6 11.377 8.877 28.414 ATOM 164 O2P DG3 6 12.108 11.025 27.228 ATOM 165 O5* DG3 6 10.085 11.002 28.703 ATOM 166 C5* DG3 6 9.314 10.566 29.812 ATOM 167 1H5* DG3 6 9.937 10.516 30.705 ATOM 168 2H5* DG3 6 8.917 9.570 29.611 ATOM 169 C4* DG3 6 8.157 11.510 30.119 ATOM 170 H4* DG3 6 7.533 11.036 30.876 ATOM 171 O4* DG3 6 8.628 12.753 30.618 ATOM 172 C1* DG3 6 7.941 13.780 29.928 ATOM 173 H1* DG3 6 6.975 13.939 30.407 ATOM 174 N9 DG3 6 8.705 15.037 30.006 ATOM 175 C8 DG3 6 9.774 15.489 29.272 ATOM 176 H8 DG3 6 10.194 14.924 28.453 ATOM 177 N7 DG3 6 10.261 16.632 29.683 ATOM 178 C5 DG3 6 9.410 16.977 30.742 ATOM 179 C6 DG3 6 9.378 18.120 31.607 ATOM 180 O6 DG3 6 10.150 19.076 31.617 ATOM 181 N1 DG3 6 8.345 18.100 32.530 ATOM 182 H1 DG3 6 8.215 18.932 33.087 ATOM 183 C2 DG3 6 7.464 17.067 32.637 ATOM 184 N2 DG3 6 6.510 17.121 33.523 ATOM 185 1H2 DG3 6 6.383 17.940 34.100 ATOM 186 2H2 DG3 6 5.866 16.344 33.566 ATOM 187 N3 DG3 6 7.462 15.989 31.870 ATOM 188 C4 DG3 6 8.458 16.007 30.937 ATOM 189 C3* DG3 6 7.293 11.817 28.896 ATOM 190 H3* DG3 6 7.491 11.139 28.066 ATOM 191 C2* DG3 6 7.662 13.253 28.529 ATOM 192 1H2* DG3 6 8.558 13.276 27.908 ATOM 193 2H2* DG3 6 6.842 13.786 28.048 ATOM 194 O3* DG3 6 5.957 11.722 29.355 ATOM 195 H3T DG3 6 5.372 11.877 28.610 TER ATOM 196 H5T DG5 7 11.582 29.965 28.532 ATOM 197 O5* DG5 7 11.280 30.400 29.333 ATOM 198 C5* DG5 7 12.210 30.140 30.368 ATOM 199 1H5* DG5 7 13.165 30.625 30.164 ATOM 200 2H5* DG5 7 12.374 29.069 30.493 ATOM 201 C4* DG5 7 11.561 30.720 31.615 ATOM 202 H4* DG5 7 11.170 31.704 31.353 ATOM 203 O4* DG5 7 10.496 29.854 31.984 ATOM 204 C1* DG5 7 10.787 29.296 33.250 ATOM 205 H1* DG5 7 10.219 29.855 33.994 ATOM 206 N9 DG5 7 10.376 27.879 33.294 ATOM 207 C8 DG5 7 9.316 27.367 33.991 ATOM 208 H8 DG5 7 8.679 27.988 34.603 ATOM 209 N7 DG5 7 9.137 26.086 33.831 ATOM 210 C5 DG5 7 10.166 25.716 32.963 ATOM 211 C6 DG5 7 10.502 24.440 32.404 ATOM 212 O6 DG5 7 9.916 23.371 32.569 ATOM 213 N1 DG5 7 11.626 24.460 31.599 ATOM 214 H1 DG5 7 11.895 23.585 31.173 ATOM 215 C2 DG5 7 12.337 25.594 31.350 ATOM 216 N2 DG5 7 13.397 25.533 30.592 ATOM 217 1H2 DG5 7 13.670 24.661 30.162 ATOM 218 2H2 DG5 7 13.923 26.383 30.449 ATOM 219 N3 DG5 7 12.042 26.795 31.826 ATOM 220 C4 DG5 7 10.942 26.803 32.637 ATOM 221 C3* DG5 7 12.490 30.853 32.821 ATOM 222 H3* DG5 7 13.525 30.980 32.506 ATOM 223 C2* DG5 7 12.272 29.524 33.534 ATOM 224 1H2* DG5 7 12.909 28.767 33.075 ATOM 225 2H2* DG5 7 12.465 29.557 34.606 ATOM 226 O3* DG5 7 12.027 31.986 33.541 ATOM 227 P DG3 8 12.852 32.685 34.722 ATOM 228 O1P DG3 8 12.656 34.149 34.583 ATOM 229 O2P DG3 8 14.229 32.136 34.774 ATOM 230 O5* DG3 8 12.032 32.225 36.017 ATOM 231 C5* DG3 8 12.364 31.098 36.811 ATOM 232 1H5* DG3 8 12.938 31.432 37.675 ATOM 233 2H5* DG3 8 12.972 30.355 36.296 ATOM 234 C4* DG3 8 11.027 30.490 37.242 ATOM 235 H4* DG3 8 10.230 31.214 37.073 ATOM 236 O4* DG3 8 10.745 29.289 36.533 ATOM 237 C1* DG3 8 10.782 28.211 37.455 ATOM 238 H1* DG3 8 9.768 27.976 37.778 ATOM 239 N9 DG3 8 11.361 27.023 36.818 ATOM 240 C8 DG3 8 12.508 26.900 36.077 ATOM 241 H8 DG3 8 13.175 27.732 35.908 ATOM 242 N7 DG3 8 12.697 25.704 35.583 ATOM 243 C5 DG3 8 11.595 24.984 36.062 ATOM 244 C6 DG3 8 11.211 23.614 35.895 ATOM 245 O6 DG3 8 11.800 22.747 35.256 ATOM 246 N1 DG3 8 10.035 23.274 36.544 ATOM 247 H1 DG3 8 9.754 22.305 36.498 ATOM 248 C2 DG3 8 9.308 24.167 37.276 ATOM 249 N2 DG3 8 8.225 23.778 37.885 ATOM 250 1H2 DG3 8 7.926 22.814 37.844 ATOM 251 2H2 DG3 8 7.716 24.467 38.420 ATOM 252 N3 DG3 8 9.626 25.439 37.458 ATOM 253 C4 DG3 8 10.782 25.785 36.824 ATOM 254 C3* DG3 8 11.044 30.125 38.717 ATOM 255 H3* DG3 8 11.704 30.771 39.297 ATOM 256 C2* DG3 8 11.546 28.689 38.682 ATOM 257 1H2* DG3 8 12.622 28.659 38.509 ATOM 258 2H2* DG3 8 11.282 28.132 39.581 ATOM 259 O3* DG3 8 9.699 30.228 39.146 ATOM 260 H3T DG3 8 9.669 30.041 40.087 TER ATOM 261 K+ K+ 9 10.926 20.942 33.451 TER END REMARK SA-abab initial geometry ATOM 1 H5T DG5 1 -1.799 8.234 -1.124 ATOM 2 O5* DG5 1 -1.689 8.265 -0.170 ATOM 3 C5* DG5 1 -2.568 9.261 0.329 ATOM 4 1H5* DG5 1 -3.599 9.009 0.078 ATOM 5 2H5* DG5 1 -2.328 10.213 -0.144 ATOM 6 C4* DG5 1 -2.446 9.426 1.850 ATOM 7 H4* DG5 1 -3.001 10.318 2.140 ATOM 8 O4* DG5 1 -2.979 8.288 2.524 ATOM 9 C1* DG5 1 -1.958 7.690 3.312 ATOM 10 H1* DG5 1 -2.044 8.072 4.329 ATOM 11 N9 DG5 1 -1.999 6.203 3.341 ATOM 12 C8 DG5 1 -1.527 5.384 4.339 ATOM 13 H8 DG5 1 -1.121 5.779 5.259 ATOM 14 N7 DG5 1 -1.607 4.104 4.085 ATOM 15 C5 DG5 1 -2.174 4.073 2.805 ATOM 16 C6 DG5 1 -2.494 2.967 1.948 ATOM 17 O6 DG5 1 -2.321 1.773 2.174 ATOM 18 N1 DG5 1 -3.021 3.328 0.719 ATOM 19 H1 DG5 1 -3.308 2.591 0.092 ATOM 20 C2 DG5 1 -3.223 4.624 0.362 ATOM 21 N2 DG5 1 -3.674 4.875 -0.836 ATOM 22 1H2 DG5 1 -3.815 4.113 -1.483 ATOM 23 2H2 DG5 1 -3.736 5.843 -1.117 ATOM 24 N3 DG5 1 -2.952 5.672 1.125 ATOM 25 C4 DG5 1 -2.421 5.346 2.341 ATOM 26 C3* DG5 1 -0.976 9.581 2.262 ATOM 27 H3* DG5 1 -0.366 9.851 1.400 ATOM 28 C2* DG5 1 -0.629 8.176 2.742 ATOM 29 1H2* DG5 1 -0.331 7.556 1.897 ATOM 30 2H2* DG5 1 0.150 8.188 3.504 ATOM 31 O3* DG5 1 -0.836 10.545 3.295 ATOM 32 P DG3 2 0.540 11.353 3.493 ATOM 33 O1P DG3 2 0.377 12.260 4.655 ATOM 34 O2P DG3 2 0.940 11.945 2.194 ATOM 35 O5* DG3 2 1.606 10.210 3.878 ATOM 36 C5* DG3 2 1.636 9.668 5.192 ATOM 37 1H5* DG3 2 0.620 9.451 5.523 ATOM 38 2H5* DG3 2 2.061 10.414 5.863 ATOM 39 C4* DG3 2 2.455 8.381 5.330 ATOM 40 H4* DG3 2 2.531 8.170 6.396 ATOM 41 O4* DG3 2 1.861 7.249 4.709 ATOM 42 C1* DG3 2 2.880 6.538 4.038 ATOM 43 H1* DG3 2 3.398 5.904 4.758 ATOM 44 N9 DG3 2 2.341 5.683 2.970 ATOM 45 C8 DG3 2 2.034 6.001 1.668 ATOM 46 H8 DG3 2 2.028 7.017 1.303 ATOM 47 N7 DG3 2 1.770 4.970 0.914 ATOM 48 C5 DG3 2 1.930 3.892 1.790 ATOM 49 C6 DG3 2 1.880 2.486 1.555 ATOM 50 O6 DG3 2 1.698 1.934 0.477 ATOM 51 N1 DG3 2 2.062 1.708 2.686 ATOM 52 H1 DG3 2 2.068 0.706 2.563 ATOM 53 C2 DG3 2 2.336 2.245 3.908 ATOM 54 N2 DG3 2 2.560 1.437 4.906 ATOM 55 1H2 DG3 2 2.575 0.439 4.751 ATOM 56 2H2 DG3 2 2.782 1.841 5.804 ATOM 57 N3 DG3 2 2.450 3.543 4.163 ATOM 58 C4 DG3 2 2.227 4.320 3.059 ATOM 59 C3* DG3 2 3.870 8.497 4.767 ATOM 60 H3* DG3 2 4.126 9.519 4.487 ATOM 61 C2* DG3 2 3.872 7.584 3.548 ATOM 62 1H2* DG3 2 3.498 8.115 2.673 ATOM 63 2H2* DG3 2 4.852 7.152 3.347 ATOM 64 O3* DG3 2 4.715 7.981 5.777 ATOM 65 H3T DG3 2 5.623 8.177 5.537 TER ATOM 66 H5T DG5 3 0.760 8.360 -6.026 ATOM 67 O5* DG5 3 0.000 8.240 -6.601 ATOM 68 C5* DG5 3 -1.151 8.077 -5.793 ATOM 69 1H5* DG5 3 -1.623 9.043 -5.618 ATOM 70 2H5* DG5 3 -0.914 7.611 -4.836 ATOM 71 C4* DG5 3 -2.054 7.156 -6.597 ATOM 72 H4* DG5 3 -2.024 7.496 -7.632 ATOM 73 O4* DG5 3 -1.537 5.831 -6.502 ATOM 74 C1* DG5 3 -2.528 4.992 -5.939 ATOM 75 H1* DG5 3 -3.101 4.553 -6.755 ATOM 76 N9 DG5 3 -1.881 3.886 -5.189 ATOM 77 C8 DG5 3 -1.688 2.612 -5.664 ATOM 78 H8 DG5 3 -2.066 2.298 -6.626 ATOM 79 N7 DG5 3 -0.997 1.829 -4.884 ATOM 80 C5 DG5 3 -0.714 2.654 -3.790 ATOM 81 C6 DG5 3 0.038 2.385 -2.600 ATOM 82 O6 DG5 3 0.594 1.340 -2.278 ATOM 83 N1 DG5 3 0.130 3.455 -1.733 ATOM 84 H1 DG5 3 0.718 3.340 -0.920 ATOM 85 C2 DG5 3 -0.459 4.655 -1.976 ATOM 86 N2 DG5 3 -0.332 5.569 -1.054 ATOM 87 1H2 DG5 3 0.249 5.395 -0.246 ATOM 88 2H2 DG5 3 -0.843 6.435 -1.138 ATOM 89 N3 DG5 3 -1.166 4.952 -3.064 ATOM 90 C4 DG5 3 -1.256 3.912 -3.953 ATOM 91 C3* DG5 3 -3.506 7.113 -6.129 ATOM 92 H3* DG5 3 -3.797 8.030 -5.616 ATOM 93 C2* DG5 3 -3.479 5.916 -5.176 ATOM 94 1H2* DG5 3 -3.061 6.227 -4.218 ATOM 95 2H2* DG5 3 -4.466 5.477 -5.031 ATOM 96 O3* DG5 3 -4.240 6.939 -7.337 ATOM 97 P DG3 4 -5.810 6.648 -7.406 ATOM 98 O1P DG3 4 -6.254 6.900 -8.800 ATOM 99 O2P DG3 4 -6.482 7.355 -6.290 ATOM 100 O5* DG3 4 -5.846 5.065 -7.128 ATOM 101 C5* DG3 4 -5.358 4.138 -8.090 ATOM 102 1H5* DG3 4 -4.332 4.372 -8.374 ATOM 103 2H5* DG3 4 -5.972 4.205 -8.988 ATOM 104 C4* DG3 4 -5.412 2.695 -7.583 ATOM 105 H4* DG3 4 -5.129 2.045 -8.411 ATOM 106 O4* DG3 4 -4.556 2.434 -6.472 ATOM 107 C1* DG3 4 -5.270 1.592 -5.575 ATOM 108 H1* DG3 4 -5.314 0.574 -5.963 ATOM 109 N9 DG3 4 -4.685 1.560 -4.220 ATOM 110 C8 DG3 4 -4.414 2.624 -3.401 ATOM 111 H8 DG3 4 -4.566 3.642 -3.726 ATOM 112 N7 DG3 4 -3.957 2.297 -2.221 ATOM 113 C5 DG3 4 -3.960 0.895 -2.254 ATOM 114 C6 DG3 4 -3.640 -0.072 -1.240 ATOM 115 O6 DG3 4 -3.278 0.129 -0.084 ATOM 116 N1 DG3 4 -3.777 -1.387 -1.641 ATOM 117 H1 DG3 4 -3.545 -2.097 -0.961 ATOM 118 C2 DG3 4 -4.181 -1.738 -2.890 ATOM 119 N2 DG3 4 -4.264 -3.018 -3.155 ATOM 120 1H2 DG3 4 -3.909 -3.706 -2.508 ATOM 121 2H2 DG3 4 -4.530 -3.278 -4.094 ATOM 122 N3 DG3 4 -4.527 -0.880 -3.853 ATOM 123 C4 DG3 4 -4.390 0.432 -3.478 ATOM 124 C3* DG3 4 -6.819 2.312 -7.130 ATOM 125 H3* DG3 4 -7.561 3.066 -7.390 ATOM 126 C2* DG3 4 -6.676 2.176 -5.617 ATOM 127 1H2* DG3 4 -6.697 3.160 -5.147 ATOM 128 2H2* DG3 4 -7.424 1.519 -5.173 ATOM 129 O3* DG3 4 -7.088 1.063 -7.739 ATOM 130 H3T DG3 4 -7.992 0.818 -7.531 TER ATOM 131 H5T DG5 5 -3.696 -8.778 1.115 ATOM 132 O5* DG5 5 -3.451 -9.062 0.231 ATOM 133 C5* DG5 5 -2.041 -9.013 0.115 ATOM 134 1H5* DG5 5 -1.595 -9.901 0.562 ATOM 135 2H5* DG5 5 -1.627 -8.125 0.594 ATOM 136 C4* DG5 5 -1.777 -8.962 -1.382 ATOM 137 H4* DG5 5 -2.393 -9.733 -1.845 ATOM 138 O4* DG5 5 -2.176 -7.685 -1.862 ATOM 139 C1* DG5 5 -1.150 -7.181 -2.686 ATOM 140 H1* DG5 5 -1.307 -7.538 -3.704 ATOM 141 N9 DG5 5 -1.148 -5.706 -2.665 ATOM 142 C8 DG5 5 -1.316 -4.856 -3.726 ATOM 143 H8 DG5 5 -1.504 -5.213 -4.728 ATOM 144 N7 DG5 5 -1.227 -3.591 -3.420 ATOM 145 C5 DG5 5 -0.976 -3.609 -2.045 ATOM 146 C6 DG5 5 -0.768 -2.543 -1.112 ATOM 147 O6 DG5 5 -0.759 -1.342 -1.346 ATOM 148 N1 DG5 5 -0.577 -2.957 0.196 ATOM 149 H1 DG5 5 -0.454 -2.250 0.906 ATOM 150 C2 DG5 5 -0.548 -4.267 0.555 ATOM 151 N2 DG5 5 -0.283 -4.588 1.789 ATOM 152 1H2 DG5 5 -0.141 -3.890 2.505 ATOM 153 2H2 DG5 5 -0.235 -5.571 2.015 ATOM 154 N3 DG5 5 -0.731 -5.281 -0.274 ATOM 155 C4 DG5 5 -0.945 -4.896 -1.568 ATOM 156 C3* DG5 5 -0.318 -9.190 -1.786 ATOM 157 H3* DG5 5 0.266 -9.596 -0.960 ATOM 158 C2* DG5 5 0.149 -7.784 -2.151 ATOM 159 1H2* DG5 5 0.491 -7.278 -1.248 ATOM 160 2H2* DG5 5 0.940 -7.766 -2.901 ATOM 161 O3* DG5 5 -0.351 -10.089 -2.886 ATOM 162 P DG3 6 0.962 -10.620 -3.633 ATOM 163 O1P DG3 6 0.580 -11.838 -4.388 ATOM 164 O2P DG3 6 2.064 -10.715 -2.648 ATOM 165 O5* DG3 6 1.282 -9.438 -4.674 ATOM 166 C5* DG3 6 0.371 -9.140 -5.723 ATOM 167 1H5* DG3 6 -0.650 -9.119 -5.342 ATOM 168 2H5* DG3 6 0.434 -9.923 -6.478 ATOM 169 C4* DG3 6 0.639 -7.793 -6.396 ATOM 170 H4* DG3 6 -0.123 -7.661 -7.165 ATOM 171 O4* DG3 6 0.567 -6.695 -5.496 ATOM 172 C1* DG3 6 1.573 -5.767 -5.871 ATOM 173 H1* DG3 6 1.238 -5.166 -6.716 ATOM 174 N9 DG3 6 1.903 -4.889 -4.736 ATOM 175 C8 DG3 6 2.441 -5.246 -3.527 ATOM 176 H8 DG3 6 2.713 -6.267 -3.304 ATOM 177 N7 DG3 6 2.571 -4.261 -2.682 ATOM 178 C5 DG3 6 2.082 -3.162 -3.399 ATOM 179 C6 DG3 6 1.937 -1.787 -3.018 ATOM 180 O6 DG3 6 2.306 -1.256 -1.974 ATOM 181 N1 DG3 6 1.287 -1.013 -3.961 ATOM 182 H1 DG3 6 1.022 -0.083 -3.669 ATOM 183 C2 DG3 6 0.920 -1.485 -5.184 ATOM 184 N2 DG3 6 0.317 -0.668 -6.007 ATOM 185 1H2 DG3 6 0.025 0.246 -5.690 ATOM 186 2H2 DG3 6 0.040 -1.023 -6.911 ATOM 187 N3 DG3 6 1.124 -2.728 -5.620 ATOM 188 C4 DG3 6 1.678 -3.533 -4.661 ATOM 189 C3* DG3 6 2.006 -7.718 -7.071 ATOM 190 H3* DG3 6 2.549 -8.662 -7.015 ATOM 191 C2* DG3 6 2.751 -6.621 -6.322 ATOM 192 1H2* DG3 6 3.283 -7.044 -5.469 ATOM 193 2H2* DG3 6 3.438 -6.066 -6.961 ATOM 194 O3* DG3 6 1.745 -7.323 -8.404 ATOM 195 H3T DG3 6 2.564 -7.387 -8.900 TER ATOM 196 H5T DG5 7 7.776 -5.614 2.661 ATOM 197 O5* DG5 7 7.642 -5.942 3.553 ATOM 198 C5* DG5 7 6.315 -6.420 3.655 ATOM 199 1H5* DG5 7 6.299 -7.499 3.504 ATOM 200 2H5* DG5 7 5.656 -5.946 2.928 ATOM 201 C4* DG5 7 5.870 -6.050 5.063 ATOM 202 H4* DG5 7 6.698 -6.275 5.736 ATOM 203 O4* DG5 7 5.581 -4.654 5.089 ATOM 204 C1* DG5 7 4.186 -4.465 5.252 ATOM 205 H1* DG5 7 4.012 -4.177 6.288 ATOM 206 N9 DG5 7 3.702 -3.359 4.384 ATOM 207 C8 DG5 7 3.437 -2.074 4.789 ATOM 208 H8 DG5 7 3.621 -1.747 5.802 ATOM 209 N7 DG5 7 2.933 -1.298 3.869 ATOM 210 C5 DG5 7 2.888 -2.132 2.746 ATOM 211 C6 DG5 7 2.394 -1.889 1.421 ATOM 212 O6 DG5 7 1.812 -0.891 1.008 ATOM 213 N1 DG5 7 2.584 -2.939 0.545 ATOM 214 H1 DG5 7 2.355 -2.771 -0.425 ATOM 215 C2 DG5 7 3.065 -4.147 0.940 ATOM 216 N2 DG5 7 3.074 -5.130 0.083 ATOM 217 1H2 DG5 7 2.788 -4.968 -0.872 ATOM 218 2H2 DG5 7 3.380 -6.037 0.405 ATOM 219 N3 DG5 7 3.484 -4.433 2.166 ATOM 220 C4 DG5 7 3.386 -3.383 3.037 ATOM 221 C3* DG5 7 4.619 -6.780 5.544 ATOM 222 H3* DG5 7 4.522 -7.762 5.079 ATOM 223 C2* DG5 7 3.520 -5.834 5.060 ATOM 224 1H2* DG5 7 3.309 -6.055 4.014 ATOM 225 2H2* DG5 7 2.600 -5.929 5.637 ATOM 226 O3* DG5 7 4.790 -6.904 6.952 ATOM 227 P DG3 8 3.614 -7.247 7.978 ATOM 228 O1P DG3 8 4.218 -7.719 9.247 ATOM 229 O2P DG3 8 2.605 -8.104 7.313 ATOM 230 O5* DG3 8 2.979 -5.797 8.228 ATOM 231 C5* DG3 8 3.726 -4.777 8.880 ATOM 232 1H5* DG3 8 4.641 -4.559 8.330 ATOM 233 2H5* DG3 8 4.005 -5.116 9.877 ATOM 234 C4* DG3 8 2.931 -3.480 9.028 ATOM 235 H4* DG3 8 3.548 -2.766 9.574 ATOM 236 O4* DG3 8 2.557 -2.925 7.771 ATOM 237 C1* DG3 8 1.165 -2.641 7.814 ATOM 238 H1* DG3 8 1.000 -1.674 8.289 ATOM 239 N9 DG3 8 0.597 -2.609 6.457 ATOM 240 C8 DG3 8 0.531 -3.617 5.531 ATOM 241 H8 DG3 8 0.850 -4.624 5.755 ATOM 242 N7 DG3 8 0.097 -3.239 4.360 ATOM 243 C5 DG3 8 -0.188 -1.880 4.544 ATOM 244 C6 DG3 8 -0.686 -0.888 3.636 ATOM 245 O6 DG3 8 -0.944 -1.021 2.439 ATOM 246 N1 DG3 8 -0.880 0.354 4.218 ATOM 247 H1 DG3 8 -1.331 1.056 3.649 ATOM 248 C2 DG3 8 -0.605 0.619 5.525 ATOM 249 N2 DG3 8 -0.843 1.819 5.983 ATOM 250 1H2 DG3 8 -1.174 2.552 5.371 ATOM 251 2H2 DG3 8 -0.639 2.002 6.955 ATOM 252 N3 DG3 8 -0.105 -0.259 6.390 ATOM 253 C4 DG3 8 0.080 -1.497 5.838 ATOM 254 C3* DG3 8 1.637 -3.700 9.807 ATOM 255 H3* DG3 8 1.639 -4.637 10.364 ATOM 256 C2* DG3 8 0.569 -3.710 8.717 ATOM 257 1H2* DG3 8 0.546 -4.676 8.212 ATOM 258 2H2* DG3 8 -0.422 -3.445 9.085 ATOM 259 O3* DG3 8 1.520 -2.576 10.660 ATOM 260 H3T DG3 8 0.700 -2.654 11.153 TER ATOM 261 K+ K+ 9 -0.596 0.657 0.305 TER END REMARK SA-abab-2 initial geometry ATOM 1 H5T DG5 1 1.149 27.519 2.549 ATOM 2 O5* DG5 1 1.627 28.302 2.266 ATOM 3 C5* DG5 1 0.931 29.311 1.531 ATOM 4 1H5* DG5 1 0.135 29.658 2.190 ATOM 5 2H5* DG5 1 0.495 28.886 0.627 ATOM 6 C4* DG5 1 1.818 30.492 1.152 ATOM 7 H4* DG5 1 1.283 31.087 0.412 ATOM 8 O4* DG5 1 1.942 31.369 2.302 ATOM 9 C1* DG5 1 3.308 31.525 2.629 ATOM 10 H1* DG5 1 3.651 32.507 2.305 ATOM 11 N9 DG5 1 3.466 31.565 4.082 ATOM 12 C8 DG5 1 4.102 32.548 4.797 ATOM 13 H8 DG5 1 4.540 33.395 4.290 ATOM 14 N7 DG5 1 4.109 32.338 6.082 ATOM 15 C5 DG5 1 3.436 31.135 6.223 ATOM 16 C6 DG5 1 3.131 30.398 7.387 ATOM 17 O6 DG5 1 3.415 30.687 8.553 ATOM 18 N1 DG5 1 2.434 29.218 7.125 ATOM 19 H1 DG5 1 2.185 28.627 7.892 ATOM 20 C2 DG5 1 2.068 28.805 5.861 ATOM 21 N2 DG5 1 1.397 27.647 5.775 ATOM 22 1H2 DG5 1 1.139 27.036 6.537 ATOM 23 2H2 DG5 1 1.138 27.343 4.847 ATOM 24 N3 DG5 1 2.352 29.487 4.758 ATOM 25 C4 DG5 1 3.031 30.638 5.006 ATOM 26 C3* DG5 1 3.245 30.160 0.706 ATOM 27 H3* DG5 1 3.351 29.129 0.367 ATOM 28 C2* DG5 1 4.049 30.359 1.987 ATOM 29 1H2* DG5 1 4.486 29.409 2.294 ATOM 30 2H2* DG5 1 4.844 31.083 1.809 ATOM 31 O3* DG5 1 3.701 31.040 -0.338 ATOM 32 P DG3 2 5.107 30.817 -1.080 ATOM 33 O1P DG3 2 5.073 31.635 -2.316 ATOM 34 O2P DG3 2 5.399 29.371 -1.150 ATOM 35 O5* DG3 2 6.191 31.441 -0.082 ATOM 36 C5* DG3 2 6.185 32.823 0.220 ATOM 37 1H5* DG3 2 5.159 33.057 0.504 ATOM 38 2H5* DG3 2 6.523 33.387 -0.649 ATOM 39 C4* DG3 2 7.108 33.125 1.388 ATOM 40 H4* DG3 2 7.032 34.197 1.570 ATOM 41 O4* DG3 2 6.614 32.512 2.610 ATOM 42 C1* DG3 2 7.743 32.003 3.293 ATOM 43 H1* DG3 2 8.210 32.796 3.877 ATOM 44 N9 DG3 2 7.295 31.048 4.303 ATOM 45 C8 DG3 2 6.763 29.795 4.104 ATOM 46 H8 DG3 2 6.641 29.404 3.105 ATOM 47 N7 DG3 2 6.445 29.183 5.210 ATOM 48 C5 DG3 2 6.788 30.091 6.198 ATOM 49 C6 DG3 2 6.678 29.995 7.598 ATOM 50 O6 DG3 2 6.242 29.046 8.266 ATOM 51 N1 DG3 2 7.142 31.124 8.265 ATOM 52 H1 DG3 2 7.105 31.129 9.264 ATOM 53 C2 DG3 2 7.650 32.238 7.647 ATOM 54 N2 DG3 2 8.041 33.233 8.452 ATOM 55 1H2 DG3 2 7.991 33.254 9.461 ATOM 56 2H2 DG3 2 8.408 34.060 8.002 ATOM 57 N3 DG3 2 7.760 32.351 6.325 ATOM 58 C4 DG3 2 7.316 31.244 5.668 ATOM 59 C3* DG3 2 8.554 32.668 1.233 ATOM 60 H3* DG3 2 8.884 32.367 0.239 ATOM 61 C2* DG3 2 8.638 31.472 2.182 ATOM 62 1H2* DG3 2 8.702 30.551 1.602 ATOM 63 2H2* DG3 2 9.523 31.568 2.810 ATOM 64 O3* DG3 2 9.363 33.758 1.653 ATOM 65 H3T DG3 2 10.309 33.602 1.606 TER ATOM 66 H5T DG5 3 8.630 33.634 18.952 ATOM 67 O5* DG5 3 8.533 34.428 18.421 ATOM 68 C5* DG5 3 8.885 34.382 17.035 ATOM 69 1H5* DG5 3 8.259 33.626 16.560 ATOM 70 2H5* DG5 3 9.932 34.094 16.947 ATOM 71 C4* DG5 3 8.674 35.713 16.340 ATOM 72 H4* DG5 3 9.469 36.404 16.619 ATOM 73 O4* DG5 3 8.853 35.510 14.916 ATOM 74 C1* DG5 3 7.617 35.679 14.252 ATOM 75 H1* DG5 3 7.667 36.576 13.634 ATOM 76 N9 DG5 3 7.478 34.598 13.281 ATOM 77 C8 DG5 3 7.527 34.734 11.910 ATOM 78 H8 DG5 3 7.674 35.706 11.464 ATOM 79 N7 DG5 3 7.381 33.612 11.268 ATOM 80 C5 DG5 3 7.227 32.677 12.283 ATOM 81 C6 DG5 3 7.026 31.286 12.199 ATOM 82 O6 DG5 3 6.947 30.598 11.171 ATOM 83 N1 DG5 3 6.917 30.670 13.439 ATOM 84 H1 DG5 3 6.773 29.681 13.470 ATOM 85 C2 DG5 3 6.989 31.337 14.639 ATOM 86 N2 DG5 3 6.860 30.602 15.748 ATOM 87 1H2 DG5 3 6.703 29.606 15.802 ATOM 88 2H2 DG5 3 6.905 31.099 16.626 ATOM 89 N3 DG5 3 7.171 32.647 14.734 ATOM 90 C4 DG5 3 7.290 33.253 13.525 ATOM 91 C3* DG5 3 7.287 36.325 16.493 ATOM 92 H3* DG5 3 6.775 36.086 17.425 ATOM 93 C2* DG5 3 6.535 35.702 15.328 ATOM 94 1H2* DG5 3 5.785 35.008 15.708 ATOM 95 2H2* DG5 3 6.045 36.486 14.751 ATOM 96 O3* DG5 3 7.370 37.749 16.375 ATOM 97 P DG3 4 6.119 38.695 16.717 ATOM 98 O1P DG3 4 6.681 40.028 17.041 ATOM 99 O2P DG3 4 5.234 38.004 17.673 ATOM 100 O5* DG3 4 5.329 38.782 15.333 ATOM 101 C5* DG3 4 5.817 39.548 14.246 ATOM 102 1H5* DG3 4 6.824 39.197 14.019 ATOM 103 2H5* DG3 4 5.822 40.603 14.518 ATOM 104 C4* DG3 4 4.938 39.359 13.027 ATOM 105 H4* DG3 4 5.324 39.954 12.200 ATOM 106 O4* DG3 4 5.065 37.986 12.577 ATOM 107 C1* DG3 4 3.778 37.479 12.314 ATOM 108 H1* DG3 4 3.555 37.610 11.255 ATOM 109 N9 DG3 4 3.794 36.031 12.486 ATOM 110 C8 DG3 4 3.680 35.322 13.659 ATOM 111 H8 DG3 4 3.567 35.831 14.605 ATOM 112 N7 DG3 4 3.727 34.031 13.484 ATOM 113 C5 DG3 4 3.875 33.887 12.112 ATOM 114 C6 DG3 4 3.983 32.723 11.322 ATOM 115 O6 DG3 4 3.962 31.547 11.699 ATOM 116 N1 DG3 4 4.122 32.994 9.964 ATOM 117 H1 DG3 4 4.197 32.223 9.332 ATOM 118 C2 DG3 4 4.160 34.257 9.427 ATOM 119 N2 DG3 4 4.304 34.329 8.096 ATOM 120 1H2 DG3 4 4.398 33.557 7.452 ATOM 121 2H2 DG3 4 4.341 35.256 7.696 ATOM 122 N3 DG3 4 4.059 35.361 10.154 ATOM 123 C4 DG3 4 3.923 35.106 11.482 ATOM 124 C3* DG3 4 3.445 39.605 13.266 ATOM 125 H3* DG3 4 3.253 40.084 14.226 ATOM 126 C2* DG3 4 2.836 38.209 13.264 ATOM 127 1H2* DG3 4 2.346 38.025 14.220 ATOM 128 2H2* DG3 4 2.104 38.133 12.460 ATOM 129 O3* DG3 4 2.894 40.413 12.237 ATOM 130 H3T DG3 4 1.958 40.604 12.329 TER ATOM 131 H5T DG5 5 3.976 23.330 1.853 ATOM 132 O5* DG5 5 3.380 22.815 2.402 ATOM 133 C5* DG5 5 3.655 22.694 3.801 ATOM 134 1H5* DG5 5 3.647 23.699 4.224 ATOM 135 2H5* DG5 5 4.638 22.247 3.947 ATOM 136 C4* DG5 5 2.612 21.847 4.507 ATOM 137 H4* DG5 5 2.708 20.815 4.168 ATOM 138 O4* DG5 5 2.916 21.794 5.925 ATOM 139 C1* DG5 5 1.918 22.454 6.670 ATOM 140 H1* DG5 5 1.370 21.727 7.269 ATOM 141 N9 DG5 5 2.593 23.285 7.667 ATOM 142 C8 DG5 5 2.564 23.081 9.031 ATOM 143 H8 DG5 5 2.007 22.257 9.451 ATOM 144 N7 DG5 5 3.250 23.958 9.699 ATOM 145 C5 DG5 5 3.762 24.794 8.718 ATOM 146 C6 DG5 5 4.585 25.931 8.838 ATOM 147 O6 DG5 5 5.036 26.438 9.879 ATOM 148 N1 DG5 5 4.902 26.527 7.618 ATOM 149 H1 DG5 5 5.491 27.335 7.617 ATOM 150 C2 DG5 5 4.464 26.063 6.401 ATOM 151 N2 DG5 5 4.873 26.760 5.327 ATOM 152 1H2 DG5 5 5.453 27.587 5.324 ATOM 153 2H2 DG5 5 4.550 26.433 4.427 ATOM 154 N3 DG5 5 3.694 24.984 6.268 ATOM 155 C4 DG5 5 3.376 24.401 7.459 ATOM 156 C3* DG5 5 1.184 22.360 4.417 ATOM 157 H3* DG5 5 0.954 22.964 3.539 ATOM 158 C2* DG5 5 1.051 23.217 5.673 ATOM 159 1H2* DG5 5 0.937 24.263 5.389 ATOM 160 2H2* DG5 5 0.177 22.898 6.241 ATOM 161 O3* DG5 5 0.307 21.238 4.421 ATOM 162 P DG3 6 -1.274 21.402 4.272 ATOM 163 O1P DG3 6 -1.836 20.116 3.800 ATOM 164 O2P DG3 6 -1.576 22.646 3.544 ATOM 165 O5* DG3 6 -1.741 21.629 5.780 ATOM 166 C5* DG3 6 -1.598 20.625 6.767 ATOM 167 1H5* DG3 6 -0.551 20.327 6.822 ATOM 168 2H5* DG3 6 -2.229 19.773 6.514 ATOM 169 C4* DG3 6 -2.022 21.209 8.104 ATOM 170 H4* DG3 6 -1.961 20.439 8.873 ATOM 171 O4* DG3 6 -1.056 22.206 8.513 ATOM 172 C1* DG3 6 -1.746 23.329 9.014 ATOM 173 H1* DG3 6 -1.869 23.251 10.094 ATOM 174 N9 DG3 6 -0.878 24.486 8.849 ATOM 175 C8 DG3 6 -0.615 25.190 7.701 ATOM 176 H8 DG3 6 -1.083 24.903 6.771 ATOM 177 N7 DG3 6 0.217 26.180 7.867 ATOM 178 C5 DG3 6 0.523 26.122 9.220 ATOM 179 C6 DG3 6 1.377 26.939 10.000 ATOM 180 O6 DG3 6 2.053 27.910 9.625 ATOM 181 N1 DG3 6 1.407 26.549 11.340 ATOM 182 H1 DG3 6 1.970 27.080 11.973 ATOM 183 C2 DG3 6 0.703 25.484 11.858 ATOM 184 N2 DG3 6 0.842 25.247 13.171 ATOM 185 1H2 DG3 6 1.418 25.759 13.823 ATOM 186 2H2 DG3 6 0.331 24.460 13.544 ATOM 187 N3 DG3 6 -0.096 24.705 11.141 ATOM 188 C4 DG3 6 -0.139 25.083 9.837 ATOM 189 C3* DG3 6 -3.378 21.914 8.094 ATOM 190 H3* DG3 6 -3.943 21.754 7.176 ATOM 191 C2* DG3 6 -3.057 23.399 8.242 ATOM 192 1H2* DG3 6 -3.447 23.943 7.382 ATOM 193 2H2* DG3 6 -3.517 23.782 9.153 ATOM 194 O3* DG3 6 -4.140 21.462 9.190 ATOM 195 H3T DG3 6 -5.013 21.853 9.265 TER ATOM 196 H5T DG5 7 0.044 32.747 19.540 ATOM 197 O5* DG5 7 0.157 31.811 19.719 ATOM 198 C5* DG5 7 1.444 31.320 19.984 ATOM 199 1H5* DG5 7 1.813 31.815 20.882 ATOM 200 2H5* DG5 7 2.128 31.512 19.157 ATOM 201 C4* DG5 7 1.370 29.830 20.233 ATOM 202 H4* DG5 7 0.588 29.620 20.962 ATOM 203 O4* DG5 7 0.933 29.152 19.026 ATOM 204 C1* DG5 7 1.905 28.189 18.668 ATOM 205 H1* DG5 7 1.558 27.207 18.991 ATOM 206 N9 DG5 7 1.959 28.075 17.209 ATOM 207 C8 DG5 7 1.511 27.002 16.482 ATOM 208 H8 DG5 7 1.080 26.147 16.982 ATOM 209 N7 DG5 7 1.665 27.140 15.197 ATOM 210 C5 DG5 7 2.249 28.391 15.062 ATOM 211 C6 DG5 7 2.650 29.086 13.896 ATOM 212 O6 DG5 7 2.562 28.706 12.718 ATOM 213 N1 DG5 7 3.207 30.337 14.176 ATOM 214 H1 DG5 7 3.528 30.899 13.414 ATOM 215 C2 DG5 7 3.348 30.851 15.448 ATOM 216 N2 DG5 7 3.895 32.070 15.552 ATOM 217 1H2 DG5 7 4.228 32.653 14.798 ATOM 218 2H2 DG5 7 4.004 32.437 16.486 ATOM 219 N3 DG5 7 2.979 30.207 16.548 ATOM 220 C4 DG5 7 2.440 28.985 16.291 ATOM 221 C3* DG5 7 2.700 29.209 20.629 ATOM 222 H3* DG5 7 3.438 29.901 21.035 ATOM 223 C2* DG5 7 3.209 28.639 19.313 ATOM 224 1H2* DG5 7 4.093 29.192 18.994 ATOM 225 2H2* DG5 7 3.467 27.589 19.447 ATOM 226 O3* DG5 7 2.464 28.189 21.586 ATOM 227 P DG3 8 3.667 27.354 22.228 ATOM 228 O1P DG3 8 3.146 26.756 23.480 ATOM 229 O2P DG3 8 4.864 28.212 22.282 ATOM 230 O5* DG3 8 3.937 26.192 21.161 ATOM 231 C5* DG3 8 2.916 25.270 20.830 ATOM 232 1H5* DG3 8 2.037 25.874 20.605 ATOM 233 2H5* DG3 8 2.758 24.587 21.664 ATOM 234 C4* DG3 8 3.292 24.462 19.604 ATOM 235 H4* DG3 8 2.461 23.784 19.407 ATOM 236 O4* DG3 8 3.358 25.310 18.425 ATOM 237 C1* DG3 8 4.473 24.874 17.674 ATOM 238 H1* DG3 8 4.152 24.040 17.050 ATOM 239 N9 DG3 8 4.910 25.879 16.710 ATOM 240 C8 DG3 8 5.491 27.107 16.947 ATOM 241 H8 DG3 8 5.673 27.445 17.956 ATOM 242 N7 DG3 8 5.771 27.764 15.856 ATOM 243 C5 DG3 8 5.342 26.919 14.844 ATOM 244 C6 DG3 8 5.377 27.074 13.442 ATOM 245 O6 DG3 8 5.814 28.032 12.792 ATOM 246 N1 DG3 8 4.848 25.987 12.747 ATOM 247 H1 DG3 8 4.830 26.023 11.748 ATOM 248 C2 DG3 8 4.342 24.859 13.348 ATOM 249 N2 DG3 8 3.875 23.902 12.541 ATOM 250 1H2 DG3 8 3.842 23.921 11.532 ATOM 251 2H2 DG3 8 3.497 23.079 12.989 ATOM 252 N3 DG3 8 4.300 24.693 14.669 ATOM 253 C4 DG3 8 4.810 25.756 15.344 ATOM 254 C3* DG3 8 4.624 23.726 19.688 ATOM 255 H3* DG3 8 5.117 23.653 20.657 ATOM 256 C2* DG3 8 5.508 24.512 18.727 ATOM 257 1H2* DG3 8 6.249 25.076 19.293 ATOM 258 2H2* DG3 8 6.015 23.822 18.052 ATOM 259 O3* DG3 8 4.366 22.418 19.218 ATOM 260 H3T DG3 8 5.126 21.832 19.214 TER ATOM 261 K+ K+ 9 4.300 29.141 10.570 TER END REMARK SA-aaab initial geometry ATOM 1 H5T DG5 1 -14.381 10.148 10.489 ATOM 2 O5* DG5 1 -14.200 9.536 9.773 ATOM 3 C5* DG5 1 -14.390 8.217 10.251 ATOM 4 1H5* DG5 1 -15.448 8.017 10.422 ATOM 5 2H5* DG5 1 -13.838 8.044 11.175 ATOM 6 C4* DG5 1 -13.843 7.315 9.161 ATOM 7 H4* DG5 1 -14.286 7.630 8.216 ATOM 8 O4* DG5 1 -12.437 7.511 9.109 ATOM 9 C1* DG5 1 -11.828 6.265 8.894 ATOM 10 H1* DG5 1 -11.814 6.067 7.823 ATOM 11 N9 DG5 1 -10.444 6.283 9.420 ATOM 12 C8 DG5 1 -9.281 6.174 8.700 ATOM 13 H8 DG5 1 -9.279 6.104 7.622 ATOM 14 N7 DG5 1 -8.194 6.160 9.423 ATOM 15 C5 DG5 1 -8.679 6.275 10.730 ATOM 16 C6 DG5 1 -7.990 6.300 11.987 ATOM 17 O6 DG5 1 -6.777 6.243 12.171 ATOM 18 N1 DG5 1 -8.822 6.384 13.090 ATOM 19 H1 DG5 1 -8.381 6.396 13.999 ATOM 20 C2 DG5 1 -10.175 6.489 12.984 ATOM 21 N2 DG5 1 -10.902 6.539 14.065 ATOM 22 1H2 DG5 1 -10.466 6.481 14.974 ATOM 23 2H2 DG5 1 -11.906 6.582 13.959 ATOM 24 N3 DG5 1 -10.847 6.509 11.843 ATOM 25 C4 DG5 1 -10.050 6.378 10.740 ATOM 26 C3* DG5 1 -14.136 5.827 9.379 ATOM 27 H3* DG5 1 -14.737 5.673 10.275 ATOM 28 C2* DG5 1 -12.736 5.239 9.577 ATOM 29 1H2* DG5 1 -12.550 5.175 10.649 ATOM 30 2H2* DG5 1 -12.607 4.250 9.139 ATOM 31 O3* DG5 1 -14.844 5.367 8.234 ATOM 32 P DG3 2 -15.131 3.818 7.923 ATOM 33 O1P DG3 2 -16.243 3.739 6.947 ATOM 34 O2P DG3 2 -15.247 3.075 9.201 ATOM 35 O5* DG3 2 -13.770 3.394 7.186 ATOM 36 C5* DG3 2 -13.306 4.130 6.061 ATOM 37 1H5* DG3 2 -13.383 5.202 6.243 ATOM 38 2H5* DG3 2 -13.926 3.892 5.197 ATOM 39 C4* DG3 2 -11.847 3.831 5.722 ATOM 40 H4* DG3 2 -11.559 4.485 4.899 ATOM 41 O4* DG3 2 -10.964 4.050 6.815 ATOM 42 C1* DG3 2 -10.025 2.987 6.841 ATOM 43 H1* DG3 2 -9.214 3.186 6.140 ATOM 44 N9 DG3 2 -9.481 2.819 8.200 ATOM 45 C8 DG3 2 -10.171 2.640 9.370 ATOM 46 H8 DG3 2 -11.249 2.571 9.390 ATOM 47 N7 DG3 2 -9.420 2.585 10.436 ATOM 48 C5 DG3 2 -8.123 2.694 9.916 ATOM 49 C6 DG3 2 -6.844 2.684 10.565 ATOM 50 O6 DG3 2 -6.606 2.610 11.767 ATOM 51 N1 DG3 2 -5.772 2.772 9.697 ATOM 52 H1 DG3 2 -4.852 2.734 10.111 ATOM 53 C2 DG3 2 -5.915 2.881 8.348 ATOM 54 N2 DG3 2 -4.838 2.926 7.611 ATOM 55 1H2 DG3 2 -3.922 2.862 8.030 ATOM 56 2H2 DG3 2 -4.953 2.995 6.610 ATOM 57 N3 DG3 2 -7.078 2.915 7.703 ATOM 58 C4 DG3 2 -8.151 2.815 8.546 ATOM 59 C3* DG3 2 -11.652 2.386 5.281 ATOM 60 H3* DG3 2 -12.599 1.854 5.189 ATOM 61 C2* DG3 2 -10.786 1.758 6.364 ATOM 62 1H2* DG3 2 -11.411 1.350 7.159 ATOM 63 2H2* DG3 2 -10.118 0.993 5.971 ATOM 64 O3* DG3 2 -10.951 2.460 4.056 ATOM 65 H3T DG3 2 -10.978 1.591 3.648 TER ATOM 66 H5T DG5 3 -3.328 9.780 5.470 ATOM 67 O5* DG5 3 -2.461 9.387 5.341 ATOM 68 C5* DG5 3 -2.629 7.997 5.139 ATOM 69 1H5* DG5 3 -3.056 7.805 4.155 ATOM 70 2H5* DG5 3 -3.282 7.557 5.893 ATOM 71 C4* DG5 3 -1.234 7.396 5.238 ATOM 72 H4* DG5 3 -0.604 7.930 4.526 ATOM 73 O4* DG5 3 -0.729 7.596 6.554 ATOM 74 C1* DG5 3 -0.399 6.355 7.143 ATOM 75 H1* DG5 3 0.687 6.260 7.145 ATOM 76 N9 DG5 3 -0.904 6.291 8.537 ATOM 77 C8 DG5 3 -0.169 6.146 9.687 ATOM 78 H8 DG5 3 0.909 6.089 9.677 ATOM 79 N7 DG5 3 -0.880 6.093 10.783 ATOM 80 C5 DG5 3 -2.194 6.209 10.316 ATOM 81 C6 DG5 3 -3.445 6.221 11.017 ATOM 82 O6 DG5 3 -3.620 6.167 12.228 ATOM 83 N1 DG5 3 -4.559 6.296 10.201 ATOM 84 H1 DG5 3 -5.461 6.320 10.654 ATOM 85 C2 DG5 3 -4.472 6.397 8.848 ATOM 86 N2 DG5 3 -5.566 6.468 8.141 ATOM 87 1H2 DG5 3 -6.471 6.412 8.585 ATOM 88 2H2 DG5 3 -5.475 6.531 7.137 ATOM 89 N3 DG5 3 -3.338 6.424 8.164 ATOM 90 C4 DG5 3 -2.222 6.321 8.947 ATOM 91 C3* DG5 3 -1.210 5.905 4.906 ATOM 92 H3* DG5 3 -2.169 5.590 4.492 ATOM 93 C2* DG5 3 -0.990 5.249 6.265 ATOM 94 1H2* DG5 3 -1.950 4.903 6.646 ATOM 95 2H2* DG5 3 -0.310 4.399 6.212 ATOM 96 O3* DG5 3 -0.173 5.674 3.963 ATOM 97 P DG3 4 0.123 4.226 3.332 ATOM 98 O1P DG3 4 0.939 4.416 2.109 ATOM 99 O2P DG3 4 -1.155 3.482 3.225 ATOM 100 O5* DG3 4 1.031 3.533 4.461 ATOM 101 C5* DG3 4 2.226 4.158 4.912 ATOM 102 1H5* DG3 4 2.085 5.235 5.004 ATOM 103 2H5* DG3 4 3.014 3.984 4.179 ATOM 104 C4* DG3 4 2.693 3.642 6.277 ATOM 105 H4* DG3 4 3.626 4.153 6.513 ATOM 106 O4* DG3 4 1.766 3.889 7.329 ATOM 107 C1* DG3 4 1.594 2.706 8.098 ATOM 108 H1* DG3 4 2.306 2.705 8.923 ATOM 109 N9 DG3 4 0.215 2.641 8.629 ATOM 110 C8 DG3 4 -0.962 2.492 7.938 ATOM 111 H8 DG3 4 -0.984 2.373 6.865 ATOM 112 N7 DG3 4 -2.039 2.564 8.672 ATOM 113 C5 DG3 4 -1.525 2.707 9.966 ATOM 114 C6 DG3 4 -2.192 2.821 11.230 ATOM 115 O6 DG3 4 -3.404 2.873 11.443 ATOM 116 N1 DG3 4 -1.327 2.882 12.309 ATOM 117 H1 DG3 4 -1.754 2.894 13.224 ATOM 118 C2 DG3 4 0.029 2.870 12.183 ATOM 119 N2 DG3 4 0.757 2.905 13.267 ATOM 120 1H2 DG3 4 0.324 2.974 14.177 ATOM 121 2H2 DG3 4 1.761 2.922 13.162 ATOM 122 N3 DG3 4 0.689 2.809 11.030 ATOM 123 C4 DG3 4 -0.148 2.722 9.952 ATOM 124 C3* DG3 4 2.960 2.142 6.257 ATOM 125 H3* DG3 4 2.863 1.728 5.253 ATOM 126 C2* DG3 4 1.919 1.530 7.183 ATOM 127 1H2* DG3 4 1.047 1.216 6.609 ATOM 128 2H2* DG3 4 2.317 0.687 7.748 ATOM 129 O3* DG3 4 4.260 1.981 6.783 ATOM 130 H3T DG3 4 4.545 1.085 6.586 TER ATOM 131 H5T DG5 5 -4.151 1.815 22.991 ATOM 132 O5* DG5 5 -3.194 1.860 22.924 ATOM 133 C5* DG5 5 -2.852 1.878 21.554 ATOM 134 1H5* DG5 5 -3.345 2.712 21.054 ATOM 135 2H5* DG5 5 -3.133 0.952 21.052 ATOM 136 C4* DG5 5 -1.344 2.080 21.538 ATOM 137 H4* DG5 5 -0.914 1.441 22.309 ATOM 138 O4* DG5 5 -0.792 1.737 20.280 ATOM 139 C1* DG5 5 -0.299 2.912 19.659 ATOM 140 H1* DG5 5 0.788 2.918 19.738 ATOM 141 N9 DG5 5 -0.710 2.943 18.236 ATOM 142 C8 DG5 5 0.077 3.111 17.125 ATOM 143 H8 DG5 5 1.145 3.255 17.198 ATOM 144 N7 DG5 5 -0.571 3.067 15.988 ATOM 145 C5 DG5 5 -1.902 2.881 16.385 ATOM 146 C6 DG5 5 -3.119 2.774 15.628 ATOM 147 O6 DG5 5 -3.252 2.802 14.410 ATOM 148 N1 DG5 5 -4.264 2.640 16.395 ATOM 149 H1 DG5 5 -5.143 2.534 15.909 ATOM 150 C2 DG5 5 -4.233 2.588 17.752 ATOM 151 N2 DG5 5 -5.342 2.442 18.418 ATOM 152 1H2 DG5 5 -6.235 2.414 17.947 ATOM 153 2H2 DG5 5 -5.284 2.399 19.426 ATOM 154 N3 DG5 5 -3.138 2.668 18.486 ATOM 155 C4 DG5 5 -1.996 2.818 17.754 ATOM 156 C3* DG5 5 -1.059 3.555 21.846 ATOM 157 H3* DG5 5 -1.932 4.027 22.296 ATOM 158 C2* DG5 5 -0.863 4.104 20.440 ATOM 159 1H2* DG5 5 -1.836 4.396 20.044 ATOM 160 2H2* DG5 5 -0.197 4.966 20.417 ATOM 161 O3* DG5 5 0.054 3.707 22.714 ATOM 162 P DG3 6 0.441 5.140 23.346 ATOM 163 O1P DG3 6 1.417 4.912 24.439 ATOM 164 O2P DG3 6 -0.807 5.886 23.640 ATOM 165 O5* DG3 6 1.189 5.863 22.127 ATOM 166 C5* DG3 6 2.353 5.291 21.546 ATOM 167 1H5* DG3 6 2.230 4.215 21.427 ATOM 168 2H5* DG3 6 3.198 5.466 22.212 ATOM 169 C4* DG3 6 2.677 5.882 20.169 ATOM 170 H4* DG3 6 3.653 5.499 19.872 ATOM 171 O4* DG3 6 1.726 5.547 19.159 ATOM 172 C1* DG3 6 1.320 6.739 18.496 ATOM 173 H1* DG3 6 1.998 6.931 17.665 ATOM 174 N9 DG3 6 -0.060 6.630 17.976 ATOM 175 C8 DG3 6 -1.250 6.736 18.652 ATOM 176 H8 DG3 6 -1.297 6.922 19.715 ATOM 177 N7 DG3 6 -2.309 6.538 17.917 ATOM 178 C5 DG3 6 -1.778 6.346 16.640 ATOM 179 C6 DG3 6 -2.426 6.099 15.387 ATOM 180 O6 DG3 6 -3.629 5.949 15.184 ATOM 181 N1 DG3 6 -1.556 6.016 14.315 ATOM 182 H1 DG3 6 -1.972 5.923 13.400 ATOM 183 C2 DG3 6 -0.203 6.123 14.449 ATOM 184 N2 DG3 6 0.538 6.060 13.378 ATOM 185 1H2 DG3 6 0.111 5.952 12.470 ATOM 186 2H2 DG3 6 1.539 6.120 13.491 ATOM 187 N3 DG3 6 0.442 6.323 15.594 ATOM 188 C4 DG3 6 -0.405 6.429 16.661 ATOM 189 C3* DG3 6 2.748 7.403 20.217 ATOM 190 H3* DG3 6 2.773 7.780 21.240 ATOM 191 C2* DG3 6 1.486 7.868 19.507 ATOM 192 1H2* DG3 6 0.655 7.904 20.211 ATOM 193 2H2* DG3 6 1.613 8.834 19.018 ATOM 194 O3* DG3 6 3.903 7.758 19.485 ATOM 195 H3T DG3 6 4.080 8.686 19.656 TER ATOM 196 H5T DG5 7 -7.071 7.132 24.192 ATOM 197 O5* DG5 7 -8.028 7.177 24.134 ATOM 198 C5* DG5 7 -8.348 7.680 22.855 ATOM 199 1H5* DG5 7 -8.547 8.749 22.939 ATOM 200 2H5* DG5 7 -7.533 7.538 22.145 ATOM 201 C4* DG5 7 -9.587 6.959 22.340 ATOM 202 H4* DG5 7 -10.438 7.294 22.933 ATOM 203 O4* DG5 7 -9.746 7.347 20.986 ATOM 204 C1* DG5 7 -10.023 6.197 20.215 ATOM 205 H1* DG5 7 -11.104 6.061 20.174 ATOM 206 N9 DG5 7 -9.486 6.333 18.841 ATOM 207 C8 DG5 7 -10.199 6.309 17.671 ATOM 208 H8 DG5 7 -11.278 6.288 17.660 ATOM 209 N7 DG5 7 -9.465 6.302 16.591 ATOM 210 C5 DG5 7 -8.157 6.327 17.086 ATOM 211 C6 DG5 7 -6.892 6.284 16.408 ATOM 212 O6 DG5 7 -6.688 6.215 15.197 ATOM 213 N1 DG5 7 -5.797 6.301 17.254 ATOM 214 H1 DG5 7 -4.884 6.272 16.822 ATOM 215 C2 DG5 7 -5.913 6.347 18.610 ATOM 216 N2 DG5 7 -4.836 6.299 19.343 ATOM 217 1H2 DG5 7 -3.927 6.277 18.905 ATOM 218 2H2 DG5 7 -4.946 6.305 20.348 ATOM 219 N3 DG5 7 -7.058 6.405 19.274 ATOM 220 C4 DG5 7 -8.158 6.379 18.461 ATOM 221 C3* DG5 7 -9.489 5.417 22.412 ATOM 222 H3* DG5 7 -8.571 5.104 22.911 ATOM 223 C2* DG5 7 -9.413 5.000 20.948 ATOM 224 1H2* DG5 7 -8.365 4.842 20.693 ATOM 225 2H2* DG5 7 -9.958 4.083 20.723 ATOM 226 O3* DG5 7 -10.607 4.889 23.117 ATOM 227 P DG3 8 -10.797 3.309 23.397 ATOM 228 O1P DG3 8 -11.785 3.146 24.492 ATOM 229 O2P DG3 8 -9.463 2.670 23.525 ATOM 230 O5* DG3 8 -11.472 2.810 22.027 ATOM 231 C5* DG3 8 -12.630 3.461 21.518 ATOM 232 1H5* DG3 8 -12.542 4.542 21.626 ATOM 233 2H5* DG3 8 -13.500 3.133 22.086 ATOM 234 C4* DG3 8 -12.866 3.170 20.034 ATOM 235 H4* DG3 8 -13.770 3.700 19.737 ATOM 236 O4* DG3 8 -11.811 3.592 19.182 ATOM 237 C1* DG3 8 -11.704 2.653 18.125 ATOM 238 H1* DG3 8 -12.425 2.882 17.341 ATOM 239 N9 DG3 8 -10.337 2.670 17.577 ATOM 240 C8 DG3 8 -9.153 2.596 18.264 ATOM 241 H8 DG3 8 -9.118 2.541 19.342 ATOM 242 N7 DG3 8 -8.092 2.598 17.507 ATOM 243 C5 DG3 8 -8.621 2.647 16.214 ATOM 244 C6 DG3 8 -7.970 2.627 14.938 ATOM 245 O6 DG3 8 -6.760 2.569 14.721 ATOM 246 N1 DG3 8 -8.845 2.670 13.863 ATOM 247 H1 DG3 8 -8.440 2.619 12.940 ATOM 248 C2 DG3 8 -10.201 2.706 14.013 ATOM 249 N2 DG3 8 -10.949 2.704 12.945 ATOM 250 1H2 DG3 8 -10.523 2.675 12.030 ATOM 251 2H2 DG3 8 -11.952 2.707 13.068 ATOM 252 N3 DG3 8 -10.845 2.714 15.176 ATOM 253 C4 DG3 8 -9.996 2.688 16.246 ATOM 254 C3* DG3 8 -13.075 1.683 19.780 ATOM 255 H3* DG3 8 -12.926 1.093 20.685 ATOM 256 C2* DG3 8 -12.046 1.296 18.728 ATOM 257 1H2* DG3 8 -11.175 0.844 19.202 ATOM 258 2H2* DG3 8 -12.457 0.618 17.979 ATOM 259 O3* DG3 8 -14.385 1.567 19.268 ATOM 260 H3T DG3 8 -14.643 0.644 19.333 TER ATOM 261 K+ K+ 9 -5.236 4.402 13.438 TER END REMARK 3AA+1SS initial geometry ATOM 1 H5T DG5 1 -14.059 3.516 7.686 ATOM 2 O5* DG5 1 -13.156 3.430 7.374 ATOM 3 C5* DG5 1 -13.029 4.132 6.145 ATOM 4 1H5* DG5 1 -13.097 5.208 6.306 ATOM 5 2H5* DG5 1 -13.817 3.837 5.453 ATOM 6 C4* DG5 1 -11.678 3.778 5.529 ATOM 7 H4* DG5 1 -11.551 4.320 4.591 ATOM 8 O4* DG5 1 -10.652 4.143 6.447 ATOM 9 C1* DG5 1 -9.864 3.001 6.719 ATOM 10 H1* DG5 1 -8.996 3.027 6.061 ATOM 11 N9 DG5 1 -9.407 2.974 8.123 ATOM 12 C8 DG5 1 -10.131 2.859 9.286 ATOM 13 H8 DG5 1 -11.211 2.844 9.291 ATOM 14 N7 DG5 1 -9.401 2.771 10.369 ATOM 15 C5 DG5 1 -8.092 2.817 9.872 ATOM 16 C6 DG5 1 -6.821 2.740 10.532 ATOM 17 O6 DG5 1 -6.602 2.601 11.731 ATOM 18 N1 DG5 1 -5.736 2.828 9.679 ATOM 19 H1 DG5 1 -4.820 2.836 10.104 ATOM 20 C2 DG5 1 -5.861 2.949 8.330 ATOM 21 N2 DG5 1 -4.787 2.960 7.592 ATOM 22 1H2 DG5 1 -3.866 2.893 8.004 ATOM 23 2H2 DG5 1 -4.913 3.016 6.592 ATOM 24 N3 DG5 1 -7.010 3.015 7.675 ATOM 25 C4 DG5 1 -8.093 2.948 8.504 ATOM 26 C3* DG5 1 -11.612 2.260 5.280 ATOM 27 H3* DG5 1 -12.596 1.810 5.412 ATOM 28 C2* DG5 1 -10.679 1.760 6.380 ATOM 29 1H2* DG5 1 -11.277 1.436 7.232 ATOM 30 2H2* DG5 1 -10.031 0.947 6.052 ATOM 31 O3* DG5 1 -11.164 1.986 3.966 ATOM 32 P DG3 2 -11.049 0.485 3.397 ATOM 33 O1P DG3 2 -11.468 0.490 1.974 ATOM 34 O2P DG3 2 -11.690 -0.467 4.338 ATOM 35 O5* DG3 2 -9.464 0.276 3.472 ATOM 36 C5* DG3 2 -8.603 1.068 2.666 ATOM 37 1H5* DG3 2 -8.693 2.120 2.934 ATOM 38 2H5* DG3 2 -8.891 0.956 1.620 ATOM 39 C4* DG3 2 -7.140 0.660 2.795 ATOM 40 H4* DG3 2 -6.563 1.250 2.082 ATOM 41 O4* DG3 2 -6.646 0.878 4.109 ATOM 42 C1* DG3 2 -6.088 -0.337 4.587 ATOM 43 H1* DG3 2 -5.026 -0.371 4.341 ATOM 44 N9 DG3 2 -6.259 -0.412 6.046 ATOM 45 C8 DG3 2 -7.421 -0.438 6.774 ATOM 46 H8 DG3 2 -8.388 -0.440 6.293 ATOM 47 N7 DG3 2 -7.246 -0.443 8.071 ATOM 48 C5 DG3 2 -5.849 -0.439 8.200 ATOM 49 C6 DG3 2 -5.003 -0.429 9.360 ATOM 50 O6 DG3 2 -5.343 -0.397 10.543 ATOM 51 N1 DG3 2 -3.649 -0.446 9.066 ATOM 52 H1 DG3 2 -3.013 -0.458 9.851 ATOM 53 C2 DG3 2 -3.161 -0.464 7.793 ATOM 54 N2 DG3 2 -1.873 -0.542 7.601 ATOM 55 1H2 DG3 2 -1.236 -0.593 8.383 ATOM 56 2H2 DG3 2 -1.541 -0.581 6.648 ATOM 57 N3 DG3 2 -3.904 -0.457 6.694 ATOM 58 C4 DG3 2 -5.243 -0.440 6.964 ATOM 59 C3* DG3 2 -6.936 -0.818 2.478 ATOM 60 H3* DG3 2 -7.783 -1.244 1.940 ATOM 61 C2* DG3 2 -6.775 -1.475 3.841 ATOM 62 1H2* DG3 2 -7.749 -1.703 4.275 ATOM 63 2H2* DG3 2 -6.156 -2.371 3.801 ATOM 64 O3* DG3 2 -5.736 -0.889 1.733 ATOM 65 H3T DG3 2 -5.686 -1.763 1.340 TER ATOM 66 H5T DG5 3 0.450 3.806 4.324 ATOM 67 O5* DG5 3 0.843 3.590 5.173 ATOM 68 C5* DG5 3 2.150 4.141 5.225 ATOM 69 1H5* DG5 3 2.108 5.226 5.311 ATOM 70 2H5* DG5 3 2.705 3.890 4.321 ATOM 71 C4* DG5 3 2.877 3.544 6.429 ATOM 72 H4* DG5 3 3.881 3.964 6.490 ATOM 73 O4* DG5 3 2.140 3.864 7.605 ATOM 74 C1* DG5 3 1.714 2.670 8.236 ATOM 75 H1* DG5 3 2.337 2.532 9.120 ATOM 76 N9 DG5 3 0.298 2.744 8.664 ATOM 77 C8 DG5 3 -0.861 2.700 7.922 ATOM 78 H8 DG5 3 -0.855 2.644 6.844 ATOM 79 N7 DG5 3 -1.961 2.738 8.629 ATOM 80 C5 DG5 3 -1.484 2.803 9.944 ATOM 81 C6 DG5 3 -2.175 2.888 11.195 ATOM 82 O6 DG5 3 -3.389 2.937 11.377 ATOM 83 N1 DG5 3 -1.338 2.919 12.299 ATOM 84 H1 DG5 3 -1.781 2.998 13.203 ATOM 85 C2 DG5 3 0.020 2.894 12.204 ATOM 86 N2 DG5 3 0.737 2.961 13.291 ATOM 87 1H2 DG5 3 0.297 3.037 14.197 ATOM 88 2H2 DG5 3 1.741 2.972 13.189 ATOM 89 N3 DG5 3 0.701 2.829 11.069 ATOM 90 C4 DG5 3 -0.109 2.789 9.971 ATOM 91 C3* DG5 3 2.947 2.014 6.274 ATOM 92 H3* DG5 3 2.604 1.729 5.280 ATOM 93 C2* DG5 3 1.955 1.488 7.305 ATOM 94 1H2* DG5 3 1.041 1.190 6.792 ATOM 95 2H2* DG5 3 2.353 0.650 7.877 ATOM 96 O3* DG5 3 4.264 1.520 6.442 ATOM 97 P DG3 4 4.609 -0.042 6.240 ATOM 98 O1P DG3 4 5.984 -0.152 5.694 ATOM 99 O2P DG3 4 3.493 -0.717 5.532 ATOM 100 O5* DG3 4 4.613 -0.554 7.756 ATOM 101 C5* DG3 4 5.569 -0.056 8.679 ATOM 102 1H5* DG3 4 5.455 1.021 8.800 ATOM 103 2H5* DG3 4 6.571 -0.255 8.299 ATOM 104 C4* DG3 4 5.445 -0.708 10.053 ATOM 105 H4* DG3 4 6.262 -0.338 10.674 ATOM 106 O4* DG3 4 4.199 -0.404 10.665 ATOM 107 C1* DG3 4 3.510 -1.617 10.937 ATOM 108 H1* DG3 4 3.697 -1.909 11.970 ATOM 109 N9 DG3 4 2.066 -1.394 10.748 ATOM 110 C8 DG3 4 1.359 -1.218 9.587 ATOM 111 H8 DG3 4 1.829 -1.295 8.617 ATOM 112 N7 DG3 4 0.098 -0.918 9.764 ATOM 113 C5 DG3 4 -0.046 -0.946 11.158 ATOM 114 C6 DG3 4 -1.187 -0.725 12.005 ATOM 115 O6 DG3 4 -2.330 -0.402 11.679 ATOM 116 N1 DG3 4 -0.924 -0.908 13.353 ATOM 117 H1 DG3 4 -1.709 -0.835 13.985 ATOM 118 C2 DG3 4 0.314 -1.216 13.833 ATOM 119 N2 DG3 4 0.483 -1.373 15.115 ATOM 120 1H2 DG3 4 -0.301 -1.310 15.749 ATOM 121 2H2 DG3 4 1.407 -1.614 15.444 ATOM 122 N3 DG3 4 1.399 -1.398 13.094 ATOM 123 C4 DG3 4 1.152 -1.257 11.759 ATOM 124 C3* DG3 4 5.542 -2.227 9.974 ATOM 125 H3* DG3 4 6.019 -2.558 9.052 ATOM 126 C2* DG3 4 4.098 -2.702 10.040 ATOM 127 1H2* DG3 4 3.647 -2.694 9.048 ATOM 128 2H2* DG3 4 4.008 -3.693 10.487 ATOM 129 O3* DG3 4 6.264 -2.624 11.124 ATOM 130 H3T DG3 4 6.532 -3.538 11.001 TER ATOM 131 H5T DG5 5 -7.520 -3.953 21.477 ATOM 132 O5* DG5 5 -6.619 -3.812 21.777 ATOM 133 C5* DG5 5 -6.216 -2.520 21.373 ATOM 134 1H5* DG5 5 -6.725 -1.750 21.952 ATOM 135 2H5* DG5 5 -6.424 -2.357 20.316 ATOM 136 C4* DG5 5 -4.719 -2.485 21.632 ATOM 137 H4* DG5 5 -4.536 -2.964 22.594 ATOM 138 O4* DG5 5 -4.016 -3.202 20.627 ATOM 139 C1* DG5 5 -2.793 -2.542 20.368 ATOM 140 H1* DG5 5 -1.970 -3.239 20.529 ATOM 141 N9 DG5 5 -2.701 -2.030 18.972 ATOM 142 C8 DG5 5 -1.550 -1.885 18.241 ATOM 143 H8 DG5 5 -0.577 -2.108 18.655 ATOM 144 N7 DG5 5 -1.729 -1.486 17.012 ATOM 145 C5 DG5 5 -3.115 -1.336 16.921 ATOM 146 C6 DG5 5 -3.943 -0.954 15.812 ATOM 147 O6 DG5 5 -3.585 -0.668 14.670 ATOM 148 N1 DG5 5 -5.295 -0.919 16.103 ATOM 149 H1 DG5 5 -5.928 -0.745 15.336 ATOM 150 C2 DG5 5 -5.790 -1.193 17.340 ATOM 151 N2 DG5 5 -7.081 -1.157 17.532 ATOM 152 1H2 DG5 5 -7.715 -0.939 16.776 ATOM 153 2H2 DG5 5 -7.427 -1.390 18.452 ATOM 154 N3 DG5 5 -5.057 -1.546 18.387 ATOM 155 C4 DG5 5 -3.719 -1.623 18.124 ATOM 156 C3* DG5 5 -4.148 -1.080 21.712 ATOM 157 H3* DG5 5 -4.606 -0.468 20.935 ATOM 158 C2* DG5 5 -2.689 -1.403 21.380 ATOM 159 1H2* DG5 5 -2.157 -0.557 20.944 ATOM 160 2H2* DG5 5 -2.170 -1.762 22.269 ATOM 161 O3* DG5 5 -4.424 -0.574 23.018 ATOM 162 P DG3 6 -3.672 0.669 23.715 ATOM 163 O1P DG3 6 -2.264 0.287 23.971 ATOM 164 O2P DG3 6 -4.501 1.038 24.889 ATOM 165 O5* DG3 6 -3.750 1.932 22.693 ATOM 166 C5* DG3 6 -3.122 1.986 21.410 ATOM 167 1H5* DG3 6 -3.427 2.927 20.953 ATOM 168 2H5* DG3 6 -3.486 1.196 20.754 ATOM 169 C4* DG3 6 -1.582 1.948 21.436 ATOM 170 H4* DG3 6 -1.235 1.198 22.147 ATOM 171 O4* DG3 6 -1.024 1.632 20.166 ATOM 172 C1* DG3 6 -0.372 2.775 19.619 ATOM 173 H1* DG3 6 0.707 2.648 19.705 ATOM 174 N9 DG3 6 -0.759 2.930 18.197 ATOM 175 C8 DG3 6 0.034 3.145 17.097 ATOM 176 H8 DG3 6 1.104 3.269 17.176 ATOM 177 N7 DG3 6 -0.614 3.161 15.958 ATOM 178 C5 DG3 6 -1.949 2.962 16.344 ATOM 179 C6 DG3 6 -3.172 2.877 15.591 ATOM 180 O6 DG3 6 -3.319 2.950 14.375 ATOM 181 N1 DG3 6 -4.308 2.679 16.359 ATOM 182 H1 DG3 6 -5.195 2.647 15.878 ATOM 183 C2 DG3 6 -4.267 2.576 17.713 ATOM 184 N2 DG3 6 -5.357 2.397 18.401 ATOM 185 1H2 DG3 6 -6.262 2.384 17.952 ATOM 186 2H2 DG3 6 -5.270 2.351 19.406 ATOM 187 N3 DG3 6 -3.171 2.652 18.436 ATOM 188 C4 DG3 6 -2.038 2.838 17.707 ATOM 189 C3* DG3 6 -1.003 3.294 21.827 ATOM 190 H3* DG3 6 -1.688 3.862 22.456 ATOM 191 C2* DG3 6 -0.784 3.972 20.480 ATOM 192 1H2* DG3 6 -1.716 4.410 20.122 ATOM 193 2H2* DG3 6 -0.007 4.735 20.524 ATOM 194 O3* DG3 6 0.226 3.020 22.470 ATOM 195 H3T DG3 6 0.501 3.817 22.930 TER ATOM 196 H5T DG5 7 -10.863 3.079 22.291 ATOM 197 O5* DG5 7 -11.134 2.984 21.375 ATOM 198 C5* DG5 7 -12.447 3.508 21.234 ATOM 199 1H5* DG5 7 -12.449 4.592 21.350 ATOM 200 2H5* DG5 7 -13.115 3.081 21.982 ATOM 201 C4* DG5 7 -12.954 3.127 19.847 ATOM 202 H4* DG5 7 -13.951 3.541 19.693 ATOM 203 O4* DG5 7 -12.054 3.660 18.879 ATOM 204 C1* DG5 7 -11.722 2.636 17.966 ATOM 205 H1* DG5 7 -12.403 2.699 17.117 ATOM 206 N9 DG5 7 -10.328 2.750 17.490 ATOM 207 C8 DG5 7 -9.156 2.673 18.201 ATOM 208 H8 DG5 7 -9.140 2.644 19.281 ATOM 209 N7 DG5 7 -8.081 2.621 17.461 ATOM 210 C5 DG5 7 -8.582 2.668 16.155 ATOM 211 C6 DG5 7 -7.921 2.616 14.880 ATOM 212 O6 DG5 7 -6.712 2.506 14.661 ATOM 213 N1 DG5 7 -8.792 2.688 13.802 ATOM 214 H1 DG5 7 -8.380 2.687 12.880 ATOM 215 C2 DG5 7 -10.147 2.766 13.946 ATOM 216 N2 DG5 7 -10.911 2.757 12.892 ATOM 217 1H2 DG5 7 -10.506 2.696 11.969 ATOM 218 2H2 DG5 7 -11.909 2.748 13.044 ATOM 219 N3 DG5 7 -10.793 2.807 15.101 ATOM 220 C4 DG5 7 -9.954 2.760 16.172 ATOM 221 C3* DG5 7 -12.993 1.593 19.717 ATOM 222 H3* DG5 7 -12.691 1.124 20.653 ATOM 223 C2* DG5 7 -11.930 1.296 18.660 ATOM 224 1H2* DG5 7 -11.022 0.972 19.168 ATOM 225 2H2* DG5 7 -12.225 0.539 17.933 ATOM 226 O3* DG5 7 -14.306 1.159 19.406 ATOM 227 P DG3 8 -14.667 -0.394 19.187 ATOM 228 O1P DG3 8 -16.120 -0.575 19.423 ATOM 229 O2P DG3 8 -13.699 -1.241 19.929 ATOM 230 O5* DG3 8 -14.379 -0.541 17.618 ATOM 231 C5* DG3 8 -14.990 0.348 16.693 ATOM 232 1H5* DG3 8 -14.735 1.380 16.931 ATOM 233 2H5* DG3 8 -16.073 0.239 16.754 ATOM 234 C4* DG3 8 -14.554 0.081 15.255 ATOM 235 H4* DG3 8 -15.187 0.679 14.600 ATOM 236 O4* DG3 8 -13.191 0.416 15.023 ATOM 237 C1* DG3 8 -12.618 -0.636 14.262 ATOM 238 H1* DG3 8 -12.872 -0.519 13.208 ATOM 239 N9 DG3 8 -11.154 -0.655 14.416 ATOM 240 C8 DG3 8 -10.427 -0.730 15.575 ATOM 241 H8 DG3 8 -10.904 -0.789 16.542 ATOM 242 N7 DG3 8 -9.133 -0.709 15.402 ATOM 243 C5 DG3 8 -9.000 -0.636 14.008 ATOM 244 C6 DG3 8 -7.834 -0.596 13.174 ATOM 245 O6 DG3 8 -6.657 -0.635 13.526 ATOM 246 N1 DG3 8 -8.109 -0.504 11.820 ATOM 247 H1 DG3 8 -7.317 -0.474 11.194 ATOM 248 C2 DG3 8 -9.377 -0.497 11.320 ATOM 249 N2 DG3 8 -9.539 -0.479 10.024 ATOM 250 1H2 DG3 8 -8.743 -0.446 9.403 ATOM 251 2H2 DG3 8 -10.484 -0.476 9.668 ATOM 252 N3 DG3 8 -10.486 -0.549 12.053 ATOM 253 C4 DG3 8 -10.232 -0.608 13.397 ATOM 254 C3* DG3 8 -14.718 -1.389 14.879 ATOM 255 H3* DG3 8 -15.279 -1.946 15.629 ATOM 256 C2* DG3 8 -13.289 -1.904 14.773 ATOM 257 1H2* DG3 8 -12.908 -2.177 15.757 ATOM 258 2H2* DG3 8 -13.196 -2.736 14.076 ATOM 259 O3* DG3 8 -15.351 -1.398 13.615 ATOM 260 H3T DG3 8 -15.693 -2.283 13.468 TER ATOM 261 K+ K+ 9 -4.638 1.035 12.849 TER END REMARK AS initial geometry ATOM 1 H5T DG5 1 1.821 21.157 40.384 ATOM 2 O5* DG5 1 2.465 20.452 40.279 ATOM 3 C5* DG5 1 1.883 19.422 39.495 ATOM 4 1H5* DG5 1 1.610 19.804 38.512 ATOM 5 2H5* DG5 1 0.986 19.025 39.971 ATOM 6 C4* DG5 1 2.910 18.307 39.334 ATOM 7 H4* DG5 1 2.437 17.448 38.859 ATOM 8 O4* DG5 1 3.948 18.792 38.498 ATOM 9 C1* DG5 1 5.160 18.368 39.070 ATOM 10 H1* DG5 1 5.330 17.330 38.780 ATOM 11 N9 DG5 1 6.267 19.190 38.559 ATOM 12 C8 DG5 1 6.518 20.531 38.708 ATOM 13 H8 DG5 1 5.899 21.174 39.316 ATOM 14 N7 DG5 1 7.543 20.958 38.016 ATOM 15 C5 DG5 1 8.007 19.803 37.375 ATOM 16 C6 DG5 1 9.087 19.590 36.456 ATOM 17 O6 DG5 1 9.864 20.424 36.000 ATOM 18 N1 DG5 1 9.238 18.272 36.058 ATOM 19 H1 DG5 1 9.991 18.070 35.416 ATOM 20 C2 DG5 1 8.411 17.275 36.477 ATOM 21 N2 DG5 1 8.618 16.061 36.057 ATOM 22 1H2 DG5 1 9.355 15.873 35.392 ATOM 23 2H2 DG5 1 7.989 15.339 36.377 ATOM 24 N3 DG5 1 7.387 17.430 37.301 ATOM 25 C4 DG5 1 7.239 18.719 37.720 ATOM 26 C3* DG5 1 3.533 17.887 40.683 ATOM 27 H3* DG5 1 3.017 18.358 41.520 ATOM 28 C2* DG5 1 4.969 18.411 40.577 ATOM 29 1H2* DG5 1 5.025 19.432 40.955 ATOM 30 2H2* DG5 1 5.698 17.776 41.081 ATOM 31 O3* DG5 1 3.455 16.478 40.810 ATOM 32 P DG3 2 3.834 15.706 42.172 ATOM 33 O1P DG3 2 2.604 15.052 42.681 ATOM 34 O2P DG3 2 4.612 16.587 43.078 ATOM 35 O5* DG3 2 4.812 14.567 41.603 ATOM 36 C5* DG3 2 5.921 14.892 40.775 ATOM 37 1H5* DG3 2 6.612 15.553 41.299 ATOM 38 2H5* DG3 2 5.575 15.382 39.865 ATOM 39 C4* DG3 2 6.646 13.619 40.362 ATOM 40 H4* DG3 2 5.916 12.937 39.928 ATOM 41 O4* DG3 2 7.651 13.921 39.408 ATOM 42 C1* DG3 2 8.908 13.490 39.910 ATOM 43 H1* DG3 2 9.097 12.472 39.567 ATOM 44 N9 DG3 2 9.968 14.377 39.388 ATOM 45 C8 DG3 2 10.992 14.020 38.548 ATOM 46 H8 DG3 2 11.173 12.992 38.270 ATOM 47 N7 DG3 2 11.686 15.023 38.081 ATOM 48 C5 DG3 2 11.084 16.135 38.683 ATOM 49 C6 DG3 2 11.372 17.536 38.565 ATOM 50 O6 DG3 2 12.231 18.073 37.869 ATOM 51 N1 DG3 2 10.552 18.345 39.331 ATOM 52 H1 DG3 2 10.748 19.336 39.315 ATOM 53 C2 DG3 2 9.550 17.855 40.113 ATOM 54 N2 DG3 2 8.819 18.691 40.796 ATOM 55 1H2 DG3 2 9.015 19.681 40.765 ATOM 56 2H2 DG3 2 8.092 18.314 41.387 ATOM 57 N3 DG3 2 9.241 16.572 40.243 ATOM 58 C4 DG3 2 10.044 15.750 39.500 ATOM 59 C3* DG3 2 7.338 12.924 41.529 ATOM 60 H3* DG3 2 6.890 13.178 42.490 ATOM 61 C2* DG3 2 8.775 13.428 41.432 ATOM 62 1H2* DG3 2 8.868 14.414 41.887 ATOM 63 2H2* DG3 2 9.487 12.735 41.881 ATOM 64 O3* DG3 2 7.244 11.539 41.247 ATOM 65 H3T DG3 2 7.645 11.056 41.974 TER ATOM 66 H5T DG5 3 17.841 29.948 37.892 ATOM 67 O5* DG5 3 18.027 29.283 37.226 ATOM 68 C5* DG5 3 19.425 29.051 37.192 ATOM 69 1H5* DG5 3 19.806 28.835 38.191 ATOM 70 2H5* DG5 3 19.942 29.933 36.813 ATOM 71 C4* DG5 3 19.718 27.863 36.280 ATOM 72 H4* DG5 3 20.792 27.676 36.282 ATOM 73 O4* DG5 3 19.028 26.722 36.773 ATOM 74 C1* DG5 3 18.210 26.232 35.728 ATOM 75 H1* DG5 3 18.811 25.538 35.141 ATOM 76 N9 DG5 3 17.058 25.493 36.275 ATOM 77 C8 DG5 3 16.009 25.913 37.058 ATOM 78 H8 DG5 3 15.882 26.946 37.345 ATOM 79 N7 DG5 3 15.213 24.948 37.448 ATOM 80 C5 DG5 3 15.777 23.809 36.854 ATOM 81 C6 DG5 3 15.397 22.425 36.882 ATOM 82 O6 DG5 3 14.438 21.920 37.460 ATOM 83 N1 DG5 3 16.235 21.594 36.153 ATOM 84 H1 DG5 3 16.016 20.608 36.152 ATOM 85 C2 DG5 3 17.331 22.047 35.484 ATOM 86 N2 DG5 3 18.075 21.210 34.818 ATOM 87 1H2 DG5 3 17.833 20.231 34.762 ATOM 88 2H2 DG5 3 18.875 21.586 34.330 ATOM 89 N3 DG5 3 17.721 23.310 35.435 ATOM 90 C4 DG5 3 16.900 24.143 36.138 ATOM 91 C3* DG5 3 19.232 28.110 34.841 ATOM 92 H3* DG5 3 19.131 29.176 34.640 ATOM 93 C2* DG5 3 17.869 27.406 34.817 ATOM 94 1H2* DG5 3 17.092 28.035 35.253 ATOM 95 2H2* DG5 3 17.561 27.087 33.821 ATOM 96 O3* DG5 3 20.204 27.510 33.992 ATOM 97 P DG3 4 20.310 27.805 32.417 ATOM 98 O1P DG3 4 21.575 27.199 31.936 ATOM 99 O2P DG3 4 20.075 29.253 32.191 ATOM 100 O5* DG3 4 19.070 26.987 31.795 ATOM 101 C5* DG3 4 18.875 25.599 32.054 ATOM 102 1H5* DG3 4 17.802 25.414 32.105 ATOM 103 2H5* DG3 4 19.315 25.330 33.014 ATOM 104 C4* DG3 4 19.484 24.672 31.005 ATOM 105 H4* DG3 4 20.570 24.767 31.035 ATOM 106 O4* DG3 4 19.093 23.335 31.300 ATOM 107 C1* DG3 4 18.188 22.867 30.304 ATOM 108 H1* DG3 4 18.731 22.205 29.628 ATOM 109 N9 DG3 4 17.091 22.099 30.938 ATOM 110 C8 DG3 4 16.865 20.749 30.836 ATOM 111 H8 DG3 4 17.457 20.117 30.191 ATOM 112 N7 DG3 4 15.913 20.296 31.608 ATOM 113 C5 DG3 4 15.458 21.447 32.262 ATOM 114 C6 DG3 4 14.433 21.628 33.251 ATOM 115 O6 DG3 4 13.731 20.767 33.775 ATOM 116 N1 DG3 4 14.251 22.943 33.645 ATOM 117 H1 DG3 4 13.485 23.127 34.276 ATOM 118 C2 DG3 4 14.993 23.970 33.152 ATOM 119 N2 DG3 4 14.774 25.182 33.582 ATOM 120 1H2 DG3 4 14.058 25.359 34.272 ATOM 121 2H2 DG3 4 15.328 25.930 33.191 ATOM 122 N3 DG3 4 15.953 23.844 32.251 ATOM 123 C4 DG3 4 16.152 22.557 31.839 ATOM 124 C3* DG3 4 18.996 24.943 29.588 ATOM 125 H3* DG3 4 18.767 25.996 29.423 ATOM 126 C2* DG3 4 17.747 24.076 29.474 ATOM 127 1H2* DG3 4 16.891 24.587 29.913 ATOM 128 2H2* DG3 4 17.526 23.805 28.441 ATOM 129 O3* DG3 4 20.035 24.486 28.741 ATOM 130 H3T DG3 4 19.786 24.672 27.833 TER ATOM 131 H5T DG5 5 22.010 16.009 32.108 ATOM 132 O5* DG5 5 21.116 15.661 32.049 ATOM 133 C5* DG5 5 21.135 14.297 32.441 ATOM 134 1H5* DG5 5 21.647 14.168 33.394 ATOM 135 2H5* DG5 5 21.649 13.698 31.689 ATOM 136 C4* DG5 5 19.693 13.818 32.571 ATOM 137 H4* DG5 5 19.682 12.772 32.878 ATOM 138 O4* DG5 5 19.040 14.615 33.551 ATOM 139 C1* DG5 5 17.824 15.057 32.990 ATOM 140 H1* DG5 5 17.083 14.274 33.151 ATOM 141 N9 DG5 5 17.356 16.287 33.655 ATOM 142 C8 DG5 5 17.874 17.561 33.661 ATOM 143 H8 DG5 5 18.753 17.831 33.096 ATOM 144 N7 DG5 5 17.229 18.394 34.439 ATOM 145 C5 DG5 5 16.198 17.606 34.970 ATOM 146 C6 DG5 5 15.150 17.901 35.906 ATOM 147 O6 DG5 5 14.933 18.964 36.483 ATOM 148 N1 DG5 5 14.306 16.831 36.162 ATOM 149 H1 DG5 5 13.546 16.991 36.809 ATOM 150 C2 DG5 5 14.473 15.603 35.599 ATOM 151 N2 DG5 5 13.646 14.639 35.892 ATOM 152 1H2 DG5 5 12.909 14.778 36.567 ATOM 153 2H2 DG5 5 13.809 13.742 35.458 ATOM 154 N3 DG5 5 15.435 15.282 34.751 ATOM 155 C4 DG5 5 16.265 16.327 34.474 ATOM 156 C3* DG5 5 18.945 13.991 31.236 ATOM 157 H3* DG5 5 19.644 14.211 30.429 ATOM 158 C2* DG5 5 18.031 15.191 31.490 ATOM 159 1H2* DG5 5 18.545 16.119 31.239 ATOM 160 2H2* DG5 5 17.083 15.123 30.955 ATOM 161 O3* DG5 5 18.235 12.801 30.943 ATOM 162 P DG3 6 17.579 12.530 29.498 ATOM 163 O1P DG3 6 18.246 11.337 28.923 ATOM 164 O2P DG3 6 17.534 13.785 28.707 ATOM 165 O5* DG3 6 16.079 12.117 29.892 ATOM 166 C5* DG3 6 15.299 12.896 30.789 ATOM 167 1H5* DG3 6 15.044 13.861 30.351 ATOM 168 2H5* DG3 6 15.845 13.053 31.719 ATOM 169 C4* DG3 6 14.033 12.126 31.135 ATOM 170 H4* DG3 6 14.325 11.116 31.421 ATOM 171 O4* DG3 6 13.362 12.749 32.216 ATOM 172 C1* DG3 6 12.053 13.106 31.803 ATOM 173 H1* DG3 6 11.360 12.318 32.097 ATOM 174 N9 DG3 6 11.671 14.365 32.469 ATOM 175 C8 DG3 6 10.625 14.544 33.337 ATOM 176 H8 DG3 6 9.913 13.760 33.546 ATOM 177 N7 DG3 6 10.594 15.715 33.911 ATOM 178 C5 DG3 6 11.702 16.369 33.360 ATOM 179 C6 DG3 6 12.216 17.685 33.594 ATOM 180 O6 DG3 6 11.773 18.533 34.365 ATOM 181 N1 DG3 6 13.347 17.987 32.858 ATOM 182 H1 DG3 6 13.722 18.918 32.966 ATOM 183 C2 DG3 6 13.921 17.111 31.987 ATOM 184 N2 DG3 6 14.983 17.489 31.329 ATOM 185 1H2 DG3 6 15.352 18.421 31.454 ATOM 186 2H2 DG3 6 15.386 16.845 30.663 ATOM 187 N3 DG3 6 13.479 15.883 31.741 ATOM 188 C4 DG3 6 12.362 15.560 32.464 ATOM 189 C3* DG3 6 13.043 12.038 29.980 ATOM 190 H3* DG3 6 13.521 12.175 29.010 ATOM 191 C2* DG3 6 12.053 13.160 30.275 ATOM 192 1H2* DG3 6 12.431 14.113 29.905 ATOM 193 2H2* DG3 6 11.066 12.960 29.860 ATOM 194 O3* DG3 6 12.436 10.764 30.102 ATOM 195 H3T DG3 6 11.833 10.647 29.364 TER ATOM 196 H5T DG5 7 12.259 32.644 35.643 ATOM 197 O5* DG5 7 11.600 32.288 36.242 ATOM 198 C5* DG5 7 12.013 30.997 36.627 ATOM 199 1H5* DG5 7 12.874 31.052 37.293 ATOM 200 2H5* DG5 7 12.289 30.394 35.762 ATOM 201 C4* DG5 7 10.806 30.386 37.326 ATOM 202 H4* DG5 7 9.963 31.072 37.243 ATOM 203 O4* DG5 7 10.495 29.178 36.663 ATOM 204 C1* DG5 7 10.777 28.136 37.566 ATOM 205 H1* DG5 7 9.833 27.830 38.016 ATOM 206 N9 DG5 7 11.351 26.997 36.844 ATOM 207 C8 DG5 7 12.476 26.905 36.064 ATOM 208 H8 DG5 7 13.127 27.749 35.887 ATOM 209 N7 DG5 7 12.665 25.719 35.545 ATOM 210 C5 DG5 7 11.583 24.977 36.038 ATOM 211 C6 DG5 7 11.200 23.606 35.864 ATOM 212 O6 DG5 7 11.783 22.739 35.216 ATOM 213 N1 DG5 7 10.037 23.259 36.534 ATOM 214 H1 DG5 7 9.724 22.303 36.438 ATOM 215 C2 DG5 7 9.315 24.143 37.278 ATOM 216 N2 DG5 7 8.229 23.764 37.884 ATOM 217 1H2 DG5 7 7.927 22.801 37.848 ATOM 218 2H2 DG5 7 7.741 24.454 38.435 ATOM 219 N3 DG5 7 9.632 25.410 37.467 ATOM 220 C4 DG5 7 10.778 25.763 36.822 ATOM 221 C3* DG5 7 11.063 30.080 38.803 ATOM 222 H3* DG5 7 11.761 30.792 39.244 ATOM 223 C2* DG5 7 11.673 28.683 38.674 ATOM 224 1H2* DG5 7 12.711 28.741 38.348 ATOM 225 2H2* DG5 7 11.612 28.089 39.585 ATOM 226 O3* DG5 7 9.796 30.106 39.454 ATOM 227 P DG3 8 9.624 30.237 41.047 ATOM 228 O1P DG3 8 8.170 30.263 41.340 ATOM 229 O2P DG3 8 10.474 31.356 41.522 ATOM 230 O5* DG3 8 10.241 28.860 41.605 ATOM 231 C5* DG3 8 9.750 27.591 41.188 ATOM 232 1H5* DG3 8 10.588 26.894 41.201 ATOM 233 2H5* DG3 8 9.362 27.651 40.171 ATOM 234 C4* DG3 8 8.640 27.025 42.061 ATOM 235 H4* DG3 8 7.770 27.680 42.004 ATOM 236 O4* DG3 8 8.317 25.722 41.594 ATOM 237 C1* DG3 8 8.769 24.750 42.531 ATOM 238 H1* DG3 8 7.904 24.386 43.086 ATOM 239 N9 DG3 8 9.389 23.607 41.817 ATOM 240 C8 DG3 8 8.905 22.325 41.759 ATOM 241 H8 DG3 8 8.046 22.011 42.334 ATOM 242 N7 DG3 8 9.535 21.542 40.926 ATOM 243 C5 DG3 8 10.535 22.369 40.402 ATOM 244 C6 DG3 8 11.552 22.109 39.421 ATOM 245 O6 DG3 8 11.749 21.067 38.800 ATOM 246 N1 DG3 8 12.381 23.189 39.167 ATOM 247 H1 DG3 8 13.154 23.034 38.536 ATOM 248 C2 DG3 8 12.242 24.390 39.792 ATOM 249 N2 DG3 8 13.058 25.364 39.493 ATOM 250 1H2 DG3 8 13.786 25.234 38.805 ATOM 251 2H2 DG3 8 12.945 26.239 39.985 ATOM 252 N3 DG3 8 11.317 24.667 40.699 ATOM 253 C4 DG3 8 10.476 23.623 40.964 ATOM 254 C3* DG3 8 9.065 26.860 43.511 ATOM 255 H3* DG3 8 9.791 27.614 43.817 ATOM 256 C2* DG3 8 9.669 25.460 43.546 ATOM 257 1H2* DG3 8 10.709 25.484 43.219 ATOM 258 2H2* DG3 8 9.602 25.011 44.536 ATOM 259 O3* DG3 8 7.866 26.943 44.260 ATOM 260 H3T DG3 8 8.091 26.898 45.192 TER ATOM 261 K+ K+ 9 12.572 20.312 36.269 TER END REMARK SA-aaaa initial geometry ATOM 1 H5T DG5 1 28.462 18.777 35.047 ATOM 2 O5* DG5 1 28.552 19.732 34.999 ATOM 3 C5* DG5 1 29.613 20.305 34.163 ATOM 4 1H5* DG5 1 29.409 19.962 33.149 ATOM 5 2H5* DG5 1 30.582 19.926 34.486 ATOM 6 C4* DG5 1 29.638 21.747 34.180 ATOM 7 H4* DG5 1 30.427 22.052 33.492 ATOM 8 O4* DG5 1 28.404 22.294 33.592 ATOM 9 C1* DG5 1 27.787 23.129 34.528 ATOM 10 H1* DG5 1 27.929 24.196 34.359 ATOM 11 N9 DG5 1 26.335 22.950 34.420 ATOM 12 C8 DG5 1 25.431 24.030 34.439 ATOM 13 H8 DG5 1 25.757 25.060 34.455 ATOM 14 N7 DG5 1 24.175 23.611 34.437 ATOM 15 C5 DG5 1 24.233 22.232 34.379 ATOM 16 C6 DG5 1 23.221 21.262 34.363 ATOM 17 O6 DG5 1 21.986 21.478 34.374 ATOM 18 N1 DG5 1 23.710 19.957 34.358 ATOM 19 H1 DG5 1 23.055 19.205 34.432 ATOM 20 C2 DG5 1 25.086 19.621 34.315 ATOM 21 N2 DG5 1 25.344 18.329 34.301 ATOM 22 1H2 DG5 1 24.673 17.575 34.329 ATOM 23 2H2 DG5 1 26.318 18.064 34.279 ATOM 24 N3 DG5 1 26.003 20.568 34.350 ATOM 25 C4 DG5 1 25.552 21.813 34.403 ATOM 26 C3* DG5 1 29.746 22.403 35.511 ATOM 27 H3* DG5 1 30.224 21.777 36.264 ATOM 28 C2* DG5 1 28.317 22.709 35.938 ATOM 29 1H2* DG5 1 28.038 22.059 36.767 ATOM 30 2H2* DG5 1 28.247 23.750 36.254 ATOM 31 O3* DG5 1 30.498 23.612 35.362 ATOM 32 P DG3 2 31.012 24.486 36.618 ATOM 33 O1P DG3 2 31.928 25.481 35.966 ATOM 34 O2P DG3 2 31.465 23.630 37.608 ATOM 35 O5* DG3 2 29.736 25.201 37.233 ATOM 36 C5* DG3 2 29.110 26.341 36.609 ATOM 37 1H5* DG3 2 28.929 26.075 35.568 ATOM 38 2H5* DG3 2 29.774 27.203 36.676 ATOM 39 C4* DG3 2 27.849 26.701 37.236 ATOM 40 H4* DG3 2 27.455 27.590 36.743 ATOM 41 O4* DG3 2 26.874 25.674 36.963 ATOM 42 C1* DG3 2 26.002 25.627 38.073 ATOM 43 H1* DG3 2 25.212 26.373 37.987 ATOM 44 N9 DG3 2 25.305 24.393 38.024 ATOM 45 C8 DG3 2 25.823 23.096 38.092 ATOM 46 H8 DG3 2 26.882 22.917 38.209 ATOM 47 N7 DG3 2 24.892 22.178 37.996 ATOM 48 C5 DG3 2 23.722 22.892 37.842 ATOM 49 C6 DG3 2 22.379 22.405 37.721 ATOM 50 O6 DG3 2 22.036 21.214 37.728 ATOM 51 N1 DG3 2 21.477 23.435 37.671 ATOM 52 H1 DG3 2 20.503 23.209 37.645 ATOM 53 C2 DG3 2 21.810 24.738 37.680 ATOM 54 N2 DG3 2 20.768 25.606 37.618 ATOM 55 1H2 DG3 2 19.787 25.374 37.555 ATOM 56 2H2 DG3 2 20.999 26.589 37.615 ATOM 57 N3 DG3 2 23.028 25.212 37.767 ATOM 58 C4 DG3 2 23.905 24.226 37.857 ATOM 59 C3* DG3 2 27.876 26.837 38.757 ATOM 60 H3* DG3 2 28.856 26.762 39.227 ATOM 61 C2* DG3 2 27.011 25.785 39.268 ATOM 62 1H2* DG3 2 27.599 25.088 39.864 ATOM 63 2H2* DG3 2 26.231 26.225 39.889 ATOM 64 O3* DG3 2 27.355 28.190 39.016 ATOM 65 H3T DG3 2 27.307 28.435 39.943 TER ATOM 66 H5T DG5 3 21.432 28.462 35.047 ATOM 67 O5* DG5 3 20.477 28.552 34.999 ATOM 68 C5* DG5 3 19.904 29.613 34.163 ATOM 69 1H5* DG5 3 20.247 29.409 33.149 ATOM 70 2H5* DG5 3 20.283 30.582 34.486 ATOM 71 C4* DG5 3 18.462 29.638 34.180 ATOM 72 H4* DG5 3 18.157 30.427 33.492 ATOM 73 O4* DG5 3 17.915 28.404 33.592 ATOM 74 C1* DG5 3 17.080 27.787 34.528 ATOM 75 H1* DG5 3 16.013 27.929 34.359 ATOM 76 N9 DG5 3 17.259 26.335 34.420 ATOM 77 C8 DG5 3 16.179 25.431 34.439 ATOM 78 H8 DG5 3 15.149 25.757 34.455 ATOM 79 N7 DG5 3 16.598 24.175 34.437 ATOM 80 C5 DG5 3 17.977 24.233 34.379 ATOM 81 C6 DG5 3 18.947 23.221 34.363 ATOM 82 O6 DG5 3 18.731 21.986 34.374 ATOM 83 N1 DG5 3 20.252 23.710 34.358 ATOM 84 H1 DG5 3 21.004 23.055 34.432 ATOM 85 C2 DG5 3 20.588 25.086 34.315 ATOM 86 N2 DG5 3 21.880 25.344 34.301 ATOM 87 1H2 DG5 3 22.634 24.673 34.329 ATOM 88 2H2 DG5 3 22.145 26.318 34.279 ATOM 89 N3 DG5 3 19.641 26.003 34.350 ATOM 90 C4 DG5 3 18.396 25.552 34.403 ATOM 91 C3* DG5 3 17.806 29.746 35.511 ATOM 92 H3* DG5 3 18.432 30.224 36.264 ATOM 93 C2* DG5 3 17.500 28.317 35.938 ATOM 94 1H2* DG5 3 18.150 28.038 36.767 ATOM 95 2H2* DG5 3 16.459 28.247 36.254 ATOM 96 O3* DG5 3 16.597 30.498 35.362 ATOM 97 P DG3 4 15.723 31.012 36.618 ATOM 98 O1P DG3 4 14.728 31.928 35.966 ATOM 99 O2P DG3 4 16.579 31.465 37.608 ATOM 100 O5* DG3 4 15.008 29.736 37.233 ATOM 101 C5* DG3 4 13.868 29.110 36.609 ATOM 102 1H5* DG3 4 14.134 28.929 35.568 ATOM 103 2H5* DG3 4 13.006 29.774 36.676 ATOM 104 C4* DG3 4 13.508 27.849 37.236 ATOM 105 H4* DG3 4 12.619 27.455 36.743 ATOM 106 O4* DG3 4 14.535 26.874 36.963 ATOM 107 C1* DG3 4 14.582 26.002 38.073 ATOM 108 H1* DG3 4 13.836 25.212 37.987 ATOM 109 N9 DG3 4 15.816 25.305 38.024 ATOM 110 C8 DG3 4 17.113 25.823 38.092 ATOM 111 H8 DG3 4 17.292 26.882 38.209 ATOM 112 N7 DG3 4 18.031 24.892 37.996 ATOM 113 C5 DG3 4 17.317 23.722 37.842 ATOM 114 C6 DG3 4 17.804 22.379 37.721 ATOM 115 O6 DG3 4 18.995 22.036 37.728 ATOM 116 N1 DG3 4 16.774 21.477 37.671 ATOM 117 H1 DG3 4 17.000 20.503 37.645 ATOM 118 C2 DG3 4 15.471 21.810 37.680 ATOM 119 N2 DG3 4 14.603 20.768 37.618 ATOM 120 1H2 DG3 4 14.835 19.787 37.555 ATOM 121 2H2 DG3 4 13.620 20.999 37.615 ATOM 122 N3 DG3 4 14.997 23.028 37.767 ATOM 123 C4 DG3 4 15.983 23.905 37.857 ATOM 124 C3* DG3 4 13.372 27.876 38.757 ATOM 125 H3* DG3 4 13.447 28.856 39.227 ATOM 126 C2* DG3 4 14.424 27.011 39.268 ATOM 127 1H2* DG3 4 15.121 27.599 39.864 ATOM 128 2H2* DG3 4 13.984 26.231 39.889 ATOM 129 O3* DG3 4 12.019 27.355 39.016 ATOM 130 H3T DG3 4 11.774 27.307 39.943 TER ATOM 131 H5T DG5 5 11.747 21.432 35.047 ATOM 132 O5* DG5 5 11.657 20.477 34.999 ATOM 133 C5* DG5 5 10.596 19.904 34.163 ATOM 134 1H5* DG5 5 10.800 20.247 33.149 ATOM 135 2H5* DG5 5 9.627 20.283 34.486 ATOM 136 C4* DG5 5 10.571 18.462 34.180 ATOM 137 H4* DG5 5 9.782 18.157 33.492 ATOM 138 O4* DG5 5 11.805 17.915 33.592 ATOM 139 C1* DG5 5 12.422 17.080 34.528 ATOM 140 H1* DG5 5 12.280 16.013 34.359 ATOM 141 N9 DG5 5 13.874 17.259 34.420 ATOM 142 C8 DG5 5 14.778 16.179 34.439 ATOM 143 H8 DG5 5 14.452 15.149 34.455 ATOM 144 N7 DG5 5 16.034 16.598 34.437 ATOM 145 C5 DG5 5 15.976 17.977 34.379 ATOM 146 C6 DG5 5 16.988 18.947 34.363 ATOM 147 O6 DG5 5 18.223 18.731 34.374 ATOM 148 N1 DG5 5 16.499 20.252 34.358 ATOM 149 H1 DG5 5 17.154 21.004 34.432 ATOM 150 C2 DG5 5 15.123 20.588 34.315 ATOM 151 N2 DG5 5 14.865 21.880 34.301 ATOM 152 1H2 DG5 5 15.536 22.634 34.329 ATOM 153 2H2 DG5 5 13.891 22.145 34.279 ATOM 154 N3 DG5 5 14.206 19.641 34.350 ATOM 155 C4 DG5 5 14.657 18.396 34.403 ATOM 156 C3* DG5 5 10.463 17.806 35.511 ATOM 157 H3* DG5 5 9.985 18.432 36.264 ATOM 158 C2* DG5 5 11.892 17.500 35.938 ATOM 159 1H2* DG5 5 12.171 18.150 36.767 ATOM 160 2H2* DG5 5 11.962 16.459 36.254 ATOM 161 O3* DG5 5 9.711 16.597 35.362 ATOM 162 P DG3 6 9.197 15.723 36.618 ATOM 163 O1P DG3 6 8.281 14.728 35.966 ATOM 164 O2P DG3 6 8.744 16.579 37.608 ATOM 165 O5* DG3 6 10.473 15.008 37.233 ATOM 166 C5* DG3 6 11.099 13.868 36.609 ATOM 167 1H5* DG3 6 11.280 14.134 35.568 ATOM 168 2H5* DG3 6 10.435 13.006 36.676 ATOM 169 C4* DG3 6 12.360 13.508 37.236 ATOM 170 H4* DG3 6 12.754 12.619 36.743 ATOM 171 O4* DG3 6 13.335 14.535 36.963 ATOM 172 C1* DG3 6 14.207 14.582 38.073 ATOM 173 H1* DG3 6 14.997 13.836 37.987 ATOM 174 N9 DG3 6 14.904 15.816 38.024 ATOM 175 C8 DG3 6 14.386 17.113 38.092 ATOM 176 H8 DG3 6 13.327 17.292 38.209 ATOM 177 N7 DG3 6 15.317 18.031 37.996 ATOM 178 C5 DG3 6 16.487 17.317 37.842 ATOM 179 C6 DG3 6 17.830 17.804 37.721 ATOM 180 O6 DG3 6 18.173 18.995 37.728 ATOM 181 N1 DG3 6 18.732 16.774 37.671 ATOM 182 H1 DG3 6 19.706 17.000 37.645 ATOM 183 C2 DG3 6 18.399 15.471 37.680 ATOM 184 N2 DG3 6 19.441 14.603 37.618 ATOM 185 1H2 DG3 6 20.422 14.835 37.555 ATOM 186 2H2 DG3 6 19.210 13.620 37.615 ATOM 187 N3 DG3 6 17.181 14.997 37.767 ATOM 188 C4 DG3 6 16.304 15.983 37.857 ATOM 189 C3* DG3 6 12.333 13.372 38.757 ATOM 190 H3* DG3 6 11.353 13.447 39.227 ATOM 191 C2* DG3 6 13.198 14.424 39.268 ATOM 192 1H2* DG3 6 12.610 15.121 39.864 ATOM 193 2H2* DG3 6 13.978 13.984 39.889 ATOM 194 O3* DG3 6 12.854 12.019 39.016 ATOM 195 H3T DG3 6 12.902 11.774 39.943 TER ATOM 196 H5T DG5 7 18.777 11.747 35.047 ATOM 197 O5* DG5 7 19.732 11.657 34.999 ATOM 198 C5* DG5 7 20.305 10.596 34.163 ATOM 199 1H5* DG5 7 19.962 10.800 33.149 ATOM 200 2H5* DG5 7 19.926 9.627 34.486 ATOM 201 C4* DG5 7 21.747 10.571 34.180 ATOM 202 H4* DG5 7 22.052 9.782 33.492 ATOM 203 O4* DG5 7 22.294 11.805 33.592 ATOM 204 C1* DG5 7 23.129 12.422 34.528 ATOM 205 H1* DG5 7 24.196 12.280 34.359 ATOM 206 N9 DG5 7 22.950 13.874 34.420 ATOM 207 C8 DG5 7 24.030 14.778 34.439 ATOM 208 H8 DG5 7 25.060 14.452 34.455 ATOM 209 N7 DG5 7 23.611 16.034 34.437 ATOM 210 C5 DG5 7 22.232 15.976 34.379 ATOM 211 C6 DG5 7 21.262 16.988 34.363 ATOM 212 O6 DG5 7 21.478 18.223 34.374 ATOM 213 N1 DG5 7 19.957 16.499 34.358 ATOM 214 H1 DG5 7 19.205 17.154 34.432 ATOM 215 C2 DG5 7 19.621 15.123 34.315 ATOM 216 N2 DG5 7 18.329 14.865 34.301 ATOM 217 1H2 DG5 7 17.575 15.536 34.329 ATOM 218 2H2 DG5 7 18.064 13.891 34.279 ATOM 219 N3 DG5 7 20.568 14.206 34.350 ATOM 220 C4 DG5 7 21.813 14.657 34.403 ATOM 221 C3* DG5 7 22.403 10.463 35.511 ATOM 222 H3* DG5 7 21.777 9.985 36.264 ATOM 223 C2* DG5 7 22.709 11.892 35.938 ATOM 224 1H2* DG5 7 22.059 12.171 36.767 ATOM 225 2H2* DG5 7 23.750 11.962 36.254 ATOM 226 O3* DG5 7 23.612 9.711 35.362 ATOM 227 P DG3 8 24.486 9.197 36.618 ATOM 228 O1P DG3 8 25.481 8.281 35.966 ATOM 229 O2P DG3 8 23.630 8.744 37.608 ATOM 230 O5* DG3 8 25.201 10.473 37.233 ATOM 231 C5* DG3 8 26.341 11.099 36.609 ATOM 232 1H5* DG3 8 26.075 11.280 35.568 ATOM 233 2H5* DG3 8 27.203 10.435 36.676 ATOM 234 C4* DG3 8 26.701 12.360 37.236 ATOM 235 H4* DG3 8 27.590 12.754 36.743 ATOM 236 O4* DG3 8 25.674 13.335 36.963 ATOM 237 C1* DG3 8 25.627 14.207 38.073 ATOM 238 H1* DG3 8 26.373 14.997 37.987 ATOM 239 N9 DG3 8 24.393 14.904 38.024 ATOM 240 C8 DG3 8 23.096 14.386 38.092 ATOM 241 H8 DG3 8 22.917 13.327 38.209 ATOM 242 N7 DG3 8 22.178 15.317 37.996 ATOM 243 C5 DG3 8 22.892 16.487 37.842 ATOM 244 C6 DG3 8 22.405 17.830 37.721 ATOM 245 O6 DG3 8 21.214 18.173 37.728 ATOM 246 N1 DG3 8 23.435 18.732 37.671 ATOM 247 H1 DG3 8 23.209 19.706 37.645 ATOM 248 C2 DG3 8 24.738 18.399 37.680 ATOM 249 N2 DG3 8 25.606 19.441 37.618 ATOM 250 1H2 DG3 8 25.374 20.422 37.555 ATOM 251 2H2 DG3 8 26.589 19.210 37.615 ATOM 252 N3 DG3 8 25.212 17.181 37.767 ATOM 253 C4 DG3 8 24.226 16.304 37.857 ATOM 254 C3* DG3 8 26.837 12.333 38.757 ATOM 255 H3* DG3 8 26.762 11.353 39.227 ATOM 256 C2* DG3 8 25.785 13.198 39.268 ATOM 257 1H2* DG3 8 25.088 12.610 39.864 ATOM 258 2H2* DG3 8 26.225 13.978 39.889 ATOM 259 O3* DG3 8 28.190 12.854 39.016 ATOM 260 H3T DG3 8 28.435 12.902 39.943 TER ATOM 261 K+ K+ 9 20.105 20.104 35.897 TER END QM optimized geometries (QM optimization started from initial geometries) REMARK AA QMopt geometry ATOM 1 H5T DG5 1 -9.631 1.614 3.686 ATOM 2 O5* DG5 1 -9.517 1.364 2.754 ATOM 3 C5* DG5 1 -10.499 2.093 1.991 ATOM 4 1H5* DG5 1 -10.421 3.168 2.193 ATOM 5 2H5* DG5 1 -11.515 1.758 2.245 ATOM 6 C4* DG5 1 -10.276 1.866 0.505 ATOM 7 H4* DG5 1 -11.072 2.383 -0.038 ATOM 8 O4* DG5 1 -9.003 2.453 0.086 ATOM 9 C1* DG5 1 -8.124 1.408 -0.360 ATOM 10 H1* DG5 1 -8.053 1.411 -1.450 ATOM 11 N9 DG5 1 -6.774 1.674 0.111 ATOM 12 C8 DG5 1 -6.330 1.897 1.407 ATOM 13 H8 DG5 1 -7.027 1.996 2.228 ATOM 14 N7 DG5 1 -5.015 1.975 1.478 ATOM 15 C5 DG5 1 -4.569 1.776 0.176 ATOM 16 C6 DG5 1 -3.259 1.658 -0.354 ATOM 17 O6 DG5 1 -2.168 1.741 0.258 ATOM 18 N1 DG5 1 -3.269 1.395 -1.737 ATOM 19 H1 DG5 1 -2.329 1.281 -2.170 ATOM 20 C2 DG5 1 -4.407 1.253 -2.511 ATOM 21 N2 DG5 1 -4.264 1.018 -3.829 ATOM 22 1H2 DG5 1 -3.350 0.793 -4.264 ATOM 23 2H2 DG5 1 -5.104 0.683 -4.300 ATOM 24 N3 DG5 1 -5.641 1.359 -2.009 ATOM 25 C4 DG5 1 -5.651 1.592 -0.689 ATOM 26 C3* DG5 1 -10.210 0.398 0.057 ATOM 27 H3* DG5 1 -10.825 -0.267 0.666 ATOM 28 C2* DG5 1 -8.719 0.104 0.158 ATOM 29 1H2* DG5 1 -8.467 -0.030 1.213 ATOM 30 2H2* DG5 1 -8.412 -0.765 -0.421 ATOM 31 O3* DG5 1 -10.694 0.383 -1.316 ATOM 32 P DG3 2 -10.412 -0.925 -2.324 ATOM 33 O1P DG3 2 -11.438 -0.773 -3.440 ATOM 34 O2P DG3 2 -10.239 -2.194 -1.502 ATOM 35 O5* DG3 2 -8.884 -0.598 -2.922 ATOM 36 C5* DG3 2 -8.714 0.333 -4.017 ATOM 37 1H5* DG3 2 -8.079 1.152 -3.666 ATOM 38 2H5* DG3 2 -9.689 0.720 -4.330 ATOM 39 C4* DG3 2 -8.052 -0.338 -5.214 ATOM 40 H4* DG3 2 -8.120 0.345 -6.066 ATOM 41 O4* DG3 2 -6.628 -0.577 -4.992 ATOM 42 C1* DG3 2 -6.378 -1.982 -4.780 ATOM 43 H1* DG3 2 -5.703 -2.334 -5.562 ATOM 44 N9 DG3 2 -5.643 -2.147 -3.528 ATOM 45 C8 DG3 2 -6.111 -1.890 -2.246 ATOM 46 H8 DG3 2 -7.155 -1.675 -2.071 ATOM 47 N7 DG3 2 -5.148 -1.888 -1.348 ATOM 48 C5 DG3 2 -3.983 -2.141 -2.065 ATOM 49 C6 DG3 2 -2.628 -2.131 -1.655 ATOM 50 O6 DG3 2 -2.167 -1.919 -0.508 ATOM 51 N1 DG3 2 -1.750 -2.372 -2.726 ATOM 52 H1 DG3 2 -0.738 -2.381 -2.479 ATOM 53 C2 DG3 2 -2.140 -2.598 -4.032 ATOM 54 N2 DG3 2 -1.184 -2.907 -4.925 ATOM 55 1H2 DG3 2 -0.164 -2.829 -4.741 ATOM 56 2H2 DG3 2 -1.489 -2.994 -5.885 ATOM 57 N3 DG3 2 -3.416 -2.549 -4.431 ATOM 58 C4 DG3 2 -4.269 -2.301 -3.425 ATOM 59 C3* DG3 2 -8.634 -1.705 -5.573 ATOM 60 H3* DG3 2 -9.687 -1.784 -5.280 ATOM 61 C2* DG3 2 -7.742 -2.680 -4.799 ATOM 62 1H2* DG3 2 -8.128 -2.798 -3.785 ATOM 63 2H2* DG3 2 -7.686 -3.662 -5.275 ATOM 64 O3* DG3 2 -8.493 -1.857 -7.003 ATOM 65 H3T DG3 2 -8.816 -2.746 -7.233 TER ATOM 66 H5T DG5 3 3.965 2.420 9.331 ATOM 67 O5* DG5 3 3.001 2.380 9.222 ATOM 68 C5* DG5 3 2.435 3.432 10.029 ATOM 69 1H5* DG5 3 2.885 4.399 9.769 ATOM 70 2H5* DG5 3 2.606 3.238 11.097 ATOM 71 C4* DG5 3 0.936 3.520 9.791 ATOM 72 H4* DG5 3 0.533 4.286 10.461 ATOM 73 O4* DG5 3 0.662 3.947 8.419 ATOM 74 C1* DG5 3 -0.020 2.892 7.723 ATOM 75 H1* DG5 3 -1.078 3.135 7.607 ATOM 76 N9 DG5 3 0.499 2.791 6.367 ATOM 77 C8 DG5 3 1.811 2.626 5.946 ATOM 78 H8 DG5 3 2.632 2.658 6.649 ATOM 79 N7 DG5 3 1.897 2.448 4.642 ATOM 80 C5 DG5 3 0.585 2.477 4.183 ATOM 81 C6 DG5 3 0.043 2.252 2.893 ATOM 82 O6 DG5 3 0.657 1.997 1.829 ATOM 83 N1 DG5 3 -1.363 2.319 2.890 ATOM 84 H1 DG5 3 -1.811 2.140 1.967 ATOM 85 C2 DG5 3 -2.149 2.567 4.002 ATOM 86 N2 DG5 3 -3.486 2.620 3.847 ATOM 87 1H2 DG5 3 -3.961 2.339 2.969 ATOM 88 2H2 DG5 3 -4.022 2.563 4.712 ATOM 89 N3 DG5 3 -1.636 2.775 5.219 ATOM 90 C4 DG5 3 -0.298 2.695 5.243 ATOM 91 C3* DG5 3 0.154 2.211 9.970 ATOM 92 H3* DG5 3 0.591 1.546 10.718 ATOM 93 C2* DG5 3 0.177 1.634 8.561 ATOM 94 1H2* DG5 3 1.170 1.215 8.378 ATOM 95 2H2* DG5 3 -0.592 0.883 8.390 ATOM 96 O3* DG5 3 -1.182 2.605 10.394 ATOM 97 P DG3 4 -2.470 1.538 10.316 ATOM 98 O1P DG3 4 -3.514 2.134 11.252 ATOM 99 O2P DG3 4 -1.971 0.103 10.411 ATOM 100 O5* DG3 4 -2.982 1.702 8.732 ATOM 101 C5* DG3 4 -3.827 2.815 8.351 ATOM 102 1H5* DG3 4 -3.292 3.401 7.597 ATOM 103 2H5* DG3 4 -4.041 3.435 9.227 ATOM 104 C4* DG3 4 -5.147 2.331 7.765 ATOM 105 H4* DG3 4 -5.815 3.194 7.678 ATOM 106 O4* DG3 4 -4.988 1.797 6.415 ATOM 107 C1* DG3 4 -5.115 0.360 6.423 ATOM 108 H1* DG3 4 -5.959 0.084 5.788 ATOM 109 N9 DG3 4 -3.938 -0.220 5.779 ATOM 110 C8 DG3 4 -2.632 -0.185 6.249 ATOM 111 H8 DG3 4 -2.411 0.170 7.245 ATOM 112 N7 DG3 4 -1.758 -0.566 5.340 ATOM 113 C5 DG3 4 -2.515 -0.854 4.208 ATOM 114 C6 DG3 4 -2.114 -1.186 2.891 ATOM 115 O6 DG3 4 -0.949 -1.331 2.450 ATOM 116 N1 DG3 4 -3.211 -1.330 2.026 ATOM 117 H1 DG3 4 -2.972 -1.581 1.043 ATOM 118 C2 DG3 4 -4.534 -1.174 2.394 ATOM 119 N2 DG3 4 -5.474 -1.439 1.470 ATOM 120 1H2 DG3 4 -5.276 -1.591 0.461 ATOM 121 2H2 DG3 4 -6.427 -1.242 1.743 ATOM 122 N3 DG3 4 -4.910 -0.802 3.622 ATOM 123 C4 DG3 4 -3.874 -0.641 4.460 ATOM 124 C3* DG3 4 -5.819 1.212 8.562 ATOM 125 H3* DG3 4 -5.552 1.256 9.623 ATOM 126 C2* DG3 4 -5.296 -0.060 7.886 ATOM 127 1H2* DG3 4 -4.337 -0.337 8.327 ATOM 128 2H2* DG3 4 -5.988 -0.898 7.982 ATOM 129 O3* DG3 4 -7.244 1.372 8.389 ATOM 130 H3T DG3 4 -7.676 0.634 8.853 TER ATOM 131 H5T DG5 5 9.673 -0.508 -3.915 ATOM 132 O5* DG5 5 9.556 -0.350 -2.964 ATOM 133 C5* DG5 5 10.579 0.578 -2.554 ATOM 134 1H5* DG5 5 10.556 1.478 -3.182 ATOM 135 2H5* DG5 5 11.575 0.119 -2.632 ATOM 136 C4* DG5 5 10.355 0.994 -1.109 ATOM 137 H4* DG5 5 11.181 1.649 -0.815 ATOM 138 O4* DG5 5 9.118 1.764 -0.988 ATOM 139 C1* DG5 5 8.190 1.041 -0.164 ATOM 140 H1* DG5 5 8.128 1.496 0.827 ATOM 141 N9 DG5 5 6.850 1.158 -0.721 ATOM 142 C8 DG5 5 6.407 0.853 -2.000 ATOM 143 H8 DG5 5 7.101 0.576 -2.782 ATOM 144 N7 DG5 5 5.097 0.958 -2.112 ATOM 145 C5 DG5 5 4.652 1.328 -0.848 ATOM 146 C6 DG5 5 3.343 1.495 -0.331 ATOM 147 O6 DG5 5 2.251 1.375 -0.936 ATOM 148 N1 DG5 5 3.352 1.816 1.040 ATOM 149 H1 DG5 5 2.411 1.929 1.472 ATOM 150 C2 DG5 5 4.489 1.948 1.819 ATOM 151 N2 DG5 5 4.345 2.275 3.117 ATOM 152 1H2 DG5 5 3.426 2.282 3.597 ATOM 153 2H2 DG5 5 5.173 2.120 3.693 ATOM 154 N3 DG5 5 5.722 1.786 1.330 ATOM 155 C4 DG5 5 5.732 1.461 0.030 ATOM 156 C3* DG5 5 10.217 -0.154 -0.099 ATOM 157 H3* DG5 5 10.793 -1.041 -0.372 ATOM 158 C2* DG5 5 8.712 -0.389 -0.091 ATOM 159 1H2* DG5 5 8.445 -0.932 -1.001 ATOM 160 2H2* DG5 5 8.365 -0.926 0.790 ATOM 161 O3* DG5 5 10.710 0.372 1.166 ATOM 162 P DG3 6 10.371 -0.392 2.618 ATOM 163 O1P DG3 6 11.410 0.156 3.587 ATOM 164 O2P DG3 6 10.131 -1.877 2.387 ATOM 165 O5* DG3 6 8.865 0.224 3.008 ATOM 166 C5* DG3 6 8.748 1.525 3.632 ATOM 167 1H5* DG3 6 8.150 2.160 2.971 ATOM 168 2H5* DG3 6 9.743 1.960 3.772 ATOM 169 C4* DG3 6 8.065 1.427 4.990 ATOM 170 H4* DG3 6 8.173 2.393 5.493 ATOM 171 O4* DG3 6 6.630 1.185 4.866 ATOM 172 C1* DG3 6 6.312 -0.171 5.242 ATOM 173 H1* DG3 6 5.629 -0.143 6.093 ATOM 174 N9 DG3 6 5.557 -0.796 4.158 ATOM 175 C8 DG3 6 6.024 -1.098 2.885 ATOM 176 H8 DG3 6 7.075 -1.017 2.648 ATOM 177 N7 DG3 6 5.054 -1.415 2.054 ATOM 178 C5 DG3 6 3.885 -1.306 2.802 ATOM 179 C6 DG3 6 2.528 -1.402 2.410 ATOM 180 O6 DG3 6 2.066 -1.649 1.270 ATOM 181 N1 DG3 6 1.651 -1.153 3.480 ATOM 182 H1 DG3 6 0.638 -1.213 3.247 ATOM 183 C2 DG3 6 2.044 -0.851 4.769 ATOM 184 N2 DG3 6 1.083 -0.732 5.703 ATOM 185 1H2 DG3 6 0.067 -0.680 5.492 ATOM 186 2H2 DG3 6 1.394 -0.434 6.617 ATOM 187 N3 DG3 6 3.324 -0.703 5.126 ATOM 188 C4 DG3 6 4.178 -0.918 4.113 ATOM 189 C3* DG3 6 8.586 0.298 5.879 ATOM 190 H3* DG3 6 9.631 0.058 5.655 ATOM 191 C2* DG3 6 7.642 -0.865 5.556 ATOM 192 1H2* DG3 6 8.013 -1.401 4.680 ATOM 193 2H2* DG3 6 7.545 -1.566 6.388 ATOM 194 O3* DG3 6 8.450 0.745 7.246 ATOM 195 H3T DG3 6 8.731 0.012 7.820 TER ATOM 196 H5T DG5 7 -3.928 -1.364 -9.577 ATOM 197 O5* DG5 7 -2.967 -1.417 -9.449 ATOM 198 C5* DG5 7 -2.346 -0.827 -10.608 ATOM 199 1H5* DG5 7 -2.738 0.184 -10.780 ATOM 200 2H5* DG5 7 -2.536 -1.435 -11.503 ATOM 201 C4* DG5 7 -0.844 -0.732 -10.401 ATOM 202 H4* DG5 7 -0.401 -0.336 -11.320 ATOM 203 O4* DG5 7 -0.536 0.208 -9.324 ATOM 204 C1* DG5 7 0.089 -0.500 -8.242 ATOM 205 H1* DG5 7 1.160 -0.290 -8.220 ATOM 206 N9 DG5 7 -0.423 -0.003 -6.974 ATOM 207 C8 DG5 7 -1.737 0.086 -6.538 ATOM 208 H8 DG5 7 -2.563 -0.129 -7.203 ATOM 209 N7 DG5 7 -1.821 0.460 -5.276 ATOM 210 C5 DG5 7 -0.504 0.606 -4.852 ATOM 211 C6 DG5 7 0.038 0.893 -3.575 ATOM 212 O6 DG5 7 -0.578 1.121 -2.507 ATOM 213 N1 DG5 7 1.446 0.883 -3.583 ATOM 214 H1 DG5 7 1.893 1.069 -2.661 ATOM 215 C2 DG5 7 2.233 0.617 -4.690 ATOM 216 N2 DG5 7 3.572 0.660 -4.553 ATOM 217 1H2 DG5 7 4.041 0.736 -3.632 ATOM 218 2H2 DG5 7 4.096 0.226 -5.313 ATOM 219 N3 DG5 7 1.719 0.339 -5.892 ATOM 220 C4 DG5 7 0.379 0.326 -5.898 ATOM 221 C3* DG5 7 -0.141 -2.040 -10.008 ATOM 222 H3* DG5 7 -0.624 -2.929 -10.420 ATOM 223 C2* DG5 7 -0.187 -1.978 -8.487 ATOM 224 1H2* DG5 7 -1.201 -2.228 -8.165 ATOM 225 2H2* DG5 7 0.538 -2.633 -8.008 ATOM 226 O3* DG5 7 1.212 -1.936 -10.536 ATOM 227 P DG3 8 2.440 -2.936 -9.991 ATOM 228 O1P DG3 8 3.506 -2.854 -11.076 ATOM 229 O2P DG3 8 1.863 -4.245 -9.471 ATOM 230 O5* DG3 8 2.974 -2.139 -8.621 ATOM 231 C5* DG3 8 3.885 -1.019 -8.733 ATOM 232 1H5* DG3 8 3.394 -0.143 -8.301 ATOM 233 2H5* DG3 8 4.122 -0.837 -9.786 ATOM 234 C4* DG3 8 5.184 -1.289 -7.984 ATOM 235 H4* DG3 8 5.897 -0.502 -8.249 ATOM 236 O4* DG3 8 5.008 -1.215 -6.536 ATOM 237 C1* DG3 8 5.059 -2.535 -5.953 ATOM 238 H1* DG3 8 5.893 -2.569 -5.250 ATOM 239 N9 DG3 8 3.859 -2.740 -5.145 ATOM 240 C8 DG3 8 2.551 -2.834 -5.603 ATOM 241 H8 DG3 8 2.339 -2.906 -6.660 ATOM 242 N7 DG3 8 1.669 -2.765 -4.629 ATOM 243 C5 DG3 8 2.421 -2.605 -3.469 ATOM 244 C6 DG3 8 2.016 -2.350 -2.137 ATOM 245 O6 DG3 8 0.849 -2.243 -1.689 ATOM 246 N1 DG3 8 3.113 -2.186 -1.274 ATOM 247 H1 DG3 8 2.871 -2.004 -0.277 ATOM 248 C2 DG3 8 4.438 -2.260 -1.658 ATOM 249 N2 DG3 8 5.373 -2.173 -0.695 ATOM 250 1H2 DG3 8 5.178 -1.888 0.285 ATOM 251 2H2 DG3 8 6.332 -2.152 -1.015 ATOM 252 N3 DG3 8 4.821 -2.441 -2.927 ATOM 253 C4 DG3 8 3.786 -2.583 -3.770 ATOM 254 C3* DG3 8 5.788 -2.669 -8.244 ATOM 255 H3* DG3 8 5.513 -3.049 -9.234 ATOM 256 C2* DG3 8 5.205 -3.524 -7.114 ATOM 257 1H2* DG3 8 4.229 -3.909 -7.416 ATOM 258 2H2* DG3 8 5.853 -4.363 -6.850 ATOM 259 O3* DG3 8 7.221 -2.526 -8.134 ATOM 260 H3T DG3 8 7.610 -3.410 -8.250 TER ATOM 261 K+ K+ 9 -0.005 -0.107 0.019 TER END REMARK SA-aabb QMopt geometry ATOM 1 H5T DG5 1 -6.440 2.925 3.174 ATOM 2 O5* DG5 1 -6.933 3.647 3.656 ATOM 3 C5* DG5 1 -8.336 3.443 3.457 ATOM 4 1H5* DG5 1 -8.603 3.531 2.394 ATOM 5 2H5* DG5 1 -8.852 4.236 4.008 ATOM 6 C4* DG5 1 -8.832 2.095 3.969 ATOM 7 H4* DG5 1 -9.927 2.089 3.973 ATOM 8 O4* DG5 1 -8.389 1.033 3.061 ATOM 9 C1* DG5 1 -7.574 0.092 3.773 ATOM 10 H1* DG5 1 -8.148 -0.810 4.003 ATOM 11 N9 DG5 1 -6.499 -0.346 2.885 ATOM 12 C8 DG5 1 -6.299 -1.649 2.449 ATOM 13 H8 DG5 1 -6.917 -2.459 2.809 ATOM 14 N7 DG5 1 -5.297 -1.754 1.602 ATOM 15 C5 DG5 1 -4.813 -0.459 1.461 ATOM 16 C6 DG5 1 -3.738 0.038 0.683 ATOM 17 O6 DG5 1 -2.980 -0.599 -0.081 ATOM 18 N1 DG5 1 -3.558 1.422 0.849 ATOM 19 H1 DG5 1 -2.761 1.838 0.320 ATOM 20 C2 DG5 1 -4.342 2.233 1.639 ATOM 21 N2 DG5 1 -4.081 3.549 1.653 ATOM 22 1H2 DG5 1 -3.230 3.979 1.241 ATOM 23 2H2 DG5 1 -4.607 4.105 2.316 ATOM 24 N3 DG5 1 -5.366 1.759 2.364 ATOM 25 C4 DG5 1 -5.546 0.430 2.251 ATOM 26 C3* DG5 1 -8.297 1.713 5.355 ATOM 27 H3* DG5 1 -8.009 2.583 5.948 ATOM 28 C2* DG5 1 -7.111 0.804 5.041 ATOM 29 1H2* DG5 1 -6.226 1.410 4.835 ATOM 30 2H2* DG5 1 -6.912 0.099 5.846 ATOM 31 O3* DG5 1 -9.362 0.995 6.036 ATOM 32 P DG3 2 -9.144 0.566 7.640 ATOM 33 O1P DG3 2 -10.544 0.228 8.137 ATOM 34 O2P DG3 2 -8.227 1.565 8.331 ATOM 35 O5* DG3 2 -8.242 -0.834 7.520 ATOM 36 C5* DG3 2 -8.886 -1.976 6.912 ATOM 37 1H5* DG3 2 -9.259 -1.712 5.916 ATOM 38 2H5* DG3 2 -9.730 -2.301 7.530 ATOM 39 C4* DG3 2 -7.882 -3.105 6.803 ATOM 40 H4* DG3 2 -8.410 -4.007 6.471 ATOM 41 O4* DG3 2 -6.870 -2.766 5.808 ATOM 42 C1* DG3 2 -5.572 -3.043 6.375 ATOM 43 H1* DG3 2 -5.277 -4.073 6.149 ATOM 44 N9 DG3 2 -4.592 -2.196 5.722 ATOM 45 C8 DG3 2 -4.339 -0.848 5.934 ATOM 46 H8 DG3 2 -4.831 -0.289 6.715 ATOM 47 N7 DG3 2 -3.441 -0.364 5.102 ATOM 48 C5 DG3 2 -3.076 -1.439 4.299 ATOM 49 C6 DG3 2 -2.120 -1.531 3.256 ATOM 50 O6 DG3 2 -1.395 -0.623 2.788 ATOM 51 N1 DG3 2 -2.028 -2.834 2.741 ATOM 52 H1 DG3 2 -1.247 -2.992 2.070 ATOM 53 C2 DG3 2 -2.781 -3.911 3.169 ATOM 54 N2 DG3 2 -2.558 -5.097 2.585 ATOM 55 1H2 DG3 2 -1.896 -5.252 1.802 ATOM 56 2H2 DG3 2 -3.135 -5.870 2.888 ATOM 57 N3 DG3 2 -3.698 -3.819 4.141 ATOM 58 C4 DG3 2 -3.782 -2.587 4.666 ATOM 59 C3* DG3 2 -7.131 -3.415 8.111 ATOM 60 H3* DG3 2 -7.628 -2.976 8.981 ATOM 61 C2* DG3 2 -5.744 -2.815 7.873 ATOM 62 1H2* DG3 2 -5.776 -1.745 8.094 ATOM 63 2H2* DG3 2 -4.963 -3.293 8.468 ATOM 64 O3* DG3 2 -7.086 -4.854 8.234 ATOM 65 H3T DG3 2 -6.618 -5.061 9.061 TER ATOM 66 H5T DG5 3 8.696 5.235 0.231 ATOM 67 O5* DG5 3 8.983 4.826 -0.601 ATOM 68 C5* DG5 3 8.332 3.542 -0.699 ATOM 69 1H5* DG5 3 7.242 3.638 -0.630 ATOM 70 2H5* DG5 3 8.676 2.868 0.096 ATOM 71 C4* DG5 3 8.723 2.939 -2.044 ATOM 72 H4* DG5 3 9.812 2.904 -2.141 ATOM 73 O4* DG5 3 8.237 1.566 -2.105 ATOM 74 C1* DG5 3 7.081 1.499 -2.969 ATOM 75 H1* DG5 3 7.330 0.895 -3.844 ATOM 76 N9 DG5 3 6.013 0.764 -2.296 ATOM 77 C8 DG5 3 5.776 -0.590 -2.480 ATOM 78 H8 DG5 3 6.326 -1.155 -3.220 ATOM 79 N7 DG5 3 4.831 -1.058 -1.692 ATOM 80 C5 DG5 3 4.421 0.038 -0.942 ATOM 81 C6 DG5 3 3.393 0.151 0.025 ATOM 82 O6 DG5 3 2.630 -0.748 0.453 ATOM 83 N1 DG5 3 3.260 1.463 0.505 ATOM 84 H1 DG5 3 2.471 1.621 1.166 ATOM 85 C2 DG5 3 4.049 2.528 0.118 ATOM 86 N2 DG5 3 3.835 3.717 0.707 ATOM 87 1H2 DG5 3 3.044 3.921 1.346 ATOM 88 2H2 DG5 3 4.335 4.503 0.312 ATOM 89 N3 DG5 3 5.022 2.421 -0.791 ATOM 90 C4 DG5 3 5.145 1.182 -1.296 ATOM 91 C3* DG5 3 8.087 3.640 -3.242 ATOM 92 H3* DG5 3 7.993 4.719 -3.099 ATOM 93 C2* DG5 3 6.736 2.939 -3.345 ATOM 94 1H2* DG5 3 6.042 3.366 -2.619 ATOM 95 2H2* DG5 3 6.315 3.012 -4.344 ATOM 96 O3* DG5 3 8.955 3.379 -4.378 ATOM 97 P DG3 4 8.445 3.730 -5.933 ATOM 98 O1P DG3 4 9.731 3.820 -6.746 ATOM 99 O2P DG3 4 7.388 4.824 -5.916 ATOM 100 O5* DG3 4 7.621 2.337 -6.348 ATOM 101 C5* DG3 4 8.398 1.125 -6.457 ATOM 102 1H5* DG3 4 8.819 0.861 -5.480 ATOM 103 2H5* DG3 4 9.221 1.268 -7.166 ATOM 104 C4* DG3 4 7.503 0.007 -6.954 ATOM 105 H4* DG3 4 8.118 -0.888 -7.095 ATOM 106 O4* DG3 4 6.479 -0.294 -5.958 ATOM 107 C1* DG3 4 5.177 -0.190 -6.573 ATOM 108 H1* DG3 4 4.825 -1.186 -6.858 ATOM 109 N9 DG3 4 4.226 0.293 -5.585 ATOM 110 C8 DG3 4 4.058 1.588 -5.116 ATOM 111 H8 DG3 4 4.630 2.414 -5.511 ATOM 112 N7 DG3 4 3.141 1.671 -4.175 ATOM 113 C5 DG3 4 2.670 0.374 -4.013 ATOM 114 C6 DG3 4 1.661 -0.147 -3.162 ATOM 115 O6 DG3 4 0.968 0.463 -2.316 ATOM 116 N1 DG3 4 1.471 -1.526 -3.358 ATOM 117 H1 DG3 4 0.685 -1.948 -2.820 ATOM 118 C2 DG3 4 2.181 -2.306 -4.251 ATOM 119 N2 DG3 4 1.888 -3.617 -4.307 ATOM 120 1H2 DG3 4 1.002 -4.019 -3.948 ATOM 121 2H2 DG3 4 2.364 -4.139 -5.033 ATOM 122 N3 DG3 4 3.153 -1.819 -5.031 ATOM 123 C4 DG3 4 3.336 -0.498 -4.877 ATOM 124 C3* DG3 4 6.760 0.326 -8.260 ATOM 125 H3* DG3 4 7.250 1.127 -8.821 ATOM 126 C2* DG3 4 5.365 0.723 -7.780 ATOM 127 1H2* DG3 4 5.384 1.770 -7.469 ATOM 128 2H2* DG3 4 4.593 0.577 -8.539 ATOM 129 O3* DG3 4 6.741 -0.892 -9.036 ATOM 130 H3T DG3 4 6.248 -0.709 -9.854 TER ATOM 131 H5T DG5 5 6.141 -8.348 -1.914 ATOM 132 O5* DG5 5 5.406 -8.972 -2.027 ATOM 133 C5* DG5 5 4.266 -8.431 -1.327 ATOM 134 1H5* DG5 5 4.049 -7.405 -1.647 ATOM 135 2H5* DG5 5 4.437 -8.432 -0.242 ATOM 136 C4* DG5 5 3.079 -9.339 -1.630 ATOM 137 H4* DG5 5 3.327 -10.377 -1.392 ATOM 138 O4* DG5 5 1.960 -8.950 -0.781 ATOM 139 C1* DG5 5 0.963 -8.269 -1.573 ATOM 140 H1* DG5 5 0.063 -8.885 -1.617 ATOM 141 N9 DG5 5 0.553 -7.047 -0.886 ATOM 142 C8 DG5 5 -0.591 -6.943 -0.108 ATOM 143 H8 DG5 5 -1.309 -7.750 -0.065 ATOM 144 N7 DG5 5 -0.686 -5.787 0.512 ATOM 145 C5 DG5 5 0.455 -5.090 0.137 ATOM 146 C6 DG5 5 0.871 -3.775 0.461 ATOM 147 O6 DG5 5 0.294 -2.942 1.199 ATOM 148 N1 DG5 5 2.079 -3.431 -0.167 ATOM 149 H1 DG5 5 2.424 -2.467 0.017 ATOM 150 C2 DG5 5 2.796 -4.264 -1.003 ATOM 151 N2 DG5 5 3.967 -3.806 -1.492 ATOM 152 1H2 DG5 5 4.206 -2.796 -1.513 ATOM 153 2H2 DG5 5 4.367 -4.374 -2.229 ATOM 154 N3 DG5 5 2.404 -5.503 -1.310 ATOM 155 C4 DG5 5 1.243 -5.853 -0.731 ATOM 156 C3* DG5 5 2.562 -9.215 -3.062 ATOM 157 H3* DG5 5 3.360 -9.030 -3.784 ATOM 158 C2* DG5 5 1.577 -8.053 -2.955 ATOM 159 1H2* DG5 5 2.114 -7.103 -2.990 ATOM 160 2H2* DG5 5 0.824 -8.085 -3.738 ATOM 161 O3* DG5 5 1.906 -10.473 -3.376 ATOM 162 P DG3 6 1.100 -10.644 -4.833 ATOM 163 O1P DG3 6 0.985 -12.150 -5.033 ATOM 164 O2P DG3 6 1.687 -9.703 -5.876 ATOM 165 O5* DG3 6 -0.406 -10.013 -4.481 ATOM 166 C5* DG3 6 -1.202 -10.729 -3.512 ATOM 167 1H5* DG3 6 -0.664 -10.796 -2.559 ATOM 168 2H5* DG3 6 -1.406 -11.745 -3.870 ATOM 169 C4* DG3 6 -2.516 -10.000 -3.313 ATOM 170 H4* DG3 6 -3.145 -10.603 -2.647 ATOM 171 O4* DG3 6 -2.278 -8.709 -2.678 ATOM 172 C1* DG3 6 -2.939 -7.683 -3.449 ATOM 173 H1* DG3 6 -3.931 -7.488 -3.031 ATOM 174 N9 DG3 6 -2.199 -6.441 -3.309 ATOM 175 C8 DG3 6 -1.027 -6.062 -3.949 ATOM 176 H8 DG3 6 -0.562 -6.679 -4.703 ATOM 177 N7 DG3 6 -0.583 -4.892 -3.543 ATOM 178 C5 DG3 6 -1.501 -4.467 -2.590 ATOM 179 C6 DG3 6 -1.562 -3.267 -1.837 ATOM 180 O6 DG3 6 -0.759 -2.306 -1.843 ATOM 181 N1 DG3 6 -2.698 -3.225 -1.011 ATOM 182 H1 DG3 6 -2.866 -2.318 -0.530 ATOM 183 C2 DG3 6 -3.646 -4.226 -0.914 ATOM 184 N2 DG3 6 -4.687 -4.018 -0.093 ATOM 185 1H2 DG3 6 -4.794 -3.195 0.525 ATOM 186 2H2 DG3 6 -5.350 -4.776 0.000 ATOM 187 N3 DG3 6 -3.578 -5.366 -1.612 ATOM 188 C4 DG3 6 -2.512 -5.417 -2.426 ATOM 189 C3* DG3 6 -3.288 -9.715 -4.613 ATOM 190 H3* DG3 6 -2.946 -10.350 -5.437 ATOM 191 C2* DG3 6 -3.010 -8.234 -4.869 ATOM 192 1H2* DG3 6 -2.042 -8.137 -5.366 ATOM 193 2H2* DG3 6 -3.784 -7.752 -5.470 ATOM 194 O3* DG3 6 -4.683 -9.966 -4.332 ATOM 195 H3T DG3 6 -5.182 -9.777 -5.145 TER ATOM 196 H5T DG5 7 0.849 7.606 -4.641 ATOM 197 O5* DG5 7 0.534 8.257 -3.992 ATOM 198 C5* DG5 7 1.516 8.324 -2.937 ATOM 199 1H5* DG5 7 2.437 8.800 -3.302 ATOM 200 2H5* DG5 7 1.741 7.319 -2.559 ATOM 201 C4* DG5 7 0.941 9.180 -1.822 ATOM 202 H4* DG5 7 0.613 10.142 -2.225 ATOM 203 O4* DG5 7 -0.231 8.561 -1.213 ATOM 204 C1* DG5 7 0.118 8.010 0.073 ATOM 205 H1* DG5 7 -0.425 8.548 0.852 ATOM 206 N9 DG5 7 -0.353 6.626 0.151 ATOM 207 C8 DG5 7 -1.517 6.236 0.797 ATOM 208 H8 DG5 7 -2.086 6.938 1.391 ATOM 209 N7 DG5 7 -1.808 4.966 0.610 ATOM 210 C5 DG5 7 -0.795 4.488 -0.210 ATOM 211 C6 DG5 7 -0.578 3.191 -0.738 ATOM 212 O6 DG5 7 -1.278 2.163 -0.576 ATOM 213 N1 DG5 7 0.581 3.126 -1.526 ATOM 214 H1 DG5 7 0.802 2.190 -1.926 ATOM 215 C2 DG5 7 1.421 4.193 -1.781 ATOM 216 N2 DG5 7 2.484 3.978 -2.571 ATOM 217 1H2 DG5 7 2.665 3.103 -3.097 ATOM 218 2H2 DG5 7 3.096 4.767 -2.730 ATOM 219 N3 DG5 7 1.223 5.414 -1.273 ATOM 220 C4 DG5 7 0.121 5.502 -0.510 ATOM 221 C3* DG5 7 1.922 9.383 -0.665 ATOM 222 H3* DG5 7 2.966 9.420 -0.985 ATOM 223 C2* DG5 7 1.628 8.176 0.224 ATOM 224 1H2* DG5 7 2.149 7.304 -0.178 ATOM 225 2H2* DG5 7 1.919 8.334 1.260 ATOM 226 O3* DG5 7 1.567 10.660 -0.067 ATOM 227 P DG3 8 2.160 11.092 1.423 ATOM 228 O1P DG3 8 1.999 12.606 1.500 ATOM 229 O2P DG3 8 3.496 10.413 1.711 ATOM 230 O5* DG3 8 0.960 10.365 2.342 ATOM 231 C5* DG3 8 1.274 10.037 3.707 ATOM 232 1H5* DG3 8 1.456 10.951 4.288 ATOM 233 2H5* DG3 8 2.173 9.408 3.742 ATOM 234 C4* DG3 8 0.081 9.312 4.302 ATOM 235 H4* DG3 8 -0.812 9.939 4.227 ATOM 236 O4* DG3 8 -0.173 8.077 3.565 ATOM 237 C1* DG3 8 -0.134 6.971 4.481 ATOM 238 H1* DG3 8 -1.142 6.698 4.806 ATOM 239 N9 DG3 8 0.379 5.812 3.765 ATOM 240 C8 DG3 8 1.546 5.725 3.024 ATOM 241 H8 DG3 8 2.201 6.574 2.893 ATOM 242 N7 DG3 8 1.730 4.526 2.509 ATOM 243 C5 DG3 8 0.640 3.779 2.940 ATOM 244 C6 DG3 8 0.294 2.425 2.705 ATOM 245 O6 DG3 8 0.913 1.572 2.025 ATOM 246 N1 DG3 8 -0.902 2.069 3.348 ATOM 247 H1 DG3 8 -1.190 1.073 3.233 ATOM 248 C2 DG3 8 -1.669 2.916 4.125 ATOM 249 N2 DG3 8 -2.790 2.415 4.673 ATOM 250 1H2 DG3 8 -2.972 1.399 4.768 ATOM 251 2H2 DG3 8 -3.292 3.036 5.295 ATOM 252 N3 DG3 8 -1.355 4.201 4.329 ATOM 253 C4 DG3 8 -0.214 4.563 3.720 ATOM 254 C3* DG3 8 0.320 8.908 5.765 ATOM 255 H3* DG3 8 1.091 9.523 6.241 ATOM 256 C2* DG3 8 0.733 7.440 5.646 ATOM 257 1H2* DG3 8 1.793 7.367 5.378 ATOM 258 2H2* DG3 8 0.558 6.872 6.562 ATOM 259 O3* DG3 8 -0.937 9.062 6.454 ATOM 260 H3T DG3 8 -0.798 8.791 7.378 TER ATOM 261 K+ K+ 9 -0.178 -0.342 0.186 TER END REMARK SA-abab QMopt geometry ATOM 1 H5T DG5 1 -0.928 8.783 -1.281 ATOM 2 O5* DG5 1 -1.435 8.075 -0.853 ATOM 3 C5* DG5 1 -2.491 8.695 -0.080 ATOM 4 1H5* DG5 1 -3.272 7.941 0.023 ATOM 5 2H5* DG5 1 -2.879 9.556 -0.634 ATOM 6 C4* DG5 1 -2.086 9.160 1.331 ATOM 7 H4* DG5 1 -2.710 10.014 1.608 ATOM 8 O4* DG5 1 -2.347 8.130 2.343 ATOM 9 C1* DG5 1 -1.113 7.602 2.818 ATOM 10 H1* DG5 1 -0.959 7.909 3.857 ATOM 11 N9 DG5 1 -1.158 6.132 2.854 ATOM 12 C8 DG5 1 -0.441 5.380 3.773 ATOM 13 H8 DG5 1 0.091 5.853 4.587 ATOM 14 N7 DG5 1 -0.467 4.089 3.513 ATOM 15 C5 DG5 1 -1.239 3.979 2.365 ATOM 16 C6 DG5 1 -1.565 2.836 1.594 ATOM 17 O6 DG5 1 -1.221 1.646 1.792 ATOM 18 N1 DG5 1 -2.355 3.154 0.480 ATOM 19 H1 DG5 1 -2.562 2.362 -0.164 ATOM 20 C2 DG5 1 -2.807 4.423 0.178 ATOM 21 N2 DG5 1 -3.658 4.550 -0.859 ATOM 22 1H2 DG5 1 -3.894 3.785 -1.514 ATOM 23 2H2 DG5 1 -3.855 5.498 -1.150 ATOM 24 N3 DG5 1 -2.473 5.508 0.879 ATOM 25 C4 DG5 1 -1.679 5.238 1.930 ATOM 26 C3* DG5 1 -0.601 9.491 1.479 ATOM 27 H3* DG5 1 -0.152 9.887 0.565 ATOM 28 C2* DG5 1 -0.024 8.145 1.897 ATOM 29 1H2* DG5 1 0.070 7.504 1.020 ATOM 30 2H2* DG5 1 0.930 8.238 2.411 ATOM 31 O3* DG5 1 -0.457 10.469 2.542 ATOM 32 P DG3 2 1.031 11.220 2.721 ATOM 33 O1P DG3 2 0.774 12.331 3.731 ATOM 34 O2P DG3 2 1.655 11.456 1.353 ATOM 35 O5* DG3 2 1.977 10.032 3.418 ATOM 36 C5* DG3 2 1.696 9.670 4.789 ATOM 37 1H5* DG3 2 0.659 9.326 4.885 ATOM 38 2H5* DG3 2 1.840 10.540 5.440 ATOM 39 C4* DG3 2 2.642 8.565 5.215 ATOM 40 H4* DG3 2 2.533 8.416 6.295 ATOM 41 O4* DG3 2 2.286 7.322 4.538 ATOM 42 C1* DG3 2 3.490 6.733 4.000 ATOM 43 H1* DG3 2 3.936 6.050 4.730 ATOM 44 N9 DG3 2 3.122 5.917 2.857 ATOM 45 C8 DG3 2 2.681 6.358 1.617 ATOM 46 H8 DG3 2 2.700 7.401 1.344 ATOM 47 N7 DG3 2 2.266 5.376 0.845 ATOM 48 C5 DG3 2 2.448 4.225 1.603 ATOM 49 C6 DG3 2 2.197 2.868 1.288 ATOM 50 O6 DG3 2 1.713 2.394 0.233 ATOM 51 N1 DG3 2 2.572 2.006 2.329 ATOM 52 H1 DG3 2 2.547 0.992 2.088 ATOM 53 C2 DG3 2 3.100 2.410 3.540 ATOM 54 N2 DG3 2 3.443 1.449 4.413 ATOM 55 1H2 DG3 2 3.276 0.439 4.256 ATOM 56 2H2 DG3 2 3.782 1.750 5.317 ATOM 57 N3 DG3 2 3.295 3.697 3.858 ATOM 58 C4 DG3 2 2.974 4.536 2.860 ATOM 59 C3* DG3 2 4.125 8.832 4.893 ATOM 60 H3* DG3 2 4.308 9.885 4.662 ATOM 61 C2* DG3 2 4.397 7.920 3.694 ATOM 62 1H2* DG3 2 4.069 8.423 2.781 ATOM 63 2H2* DG3 2 5.448 7.639 3.603 ATOM 64 O3* DG3 2 4.881 8.435 6.059 ATOM 65 H3T DG3 2 5.819 8.605 5.869 TER ATOM 66 H5T DG5 3 0.427 8.098 -5.313 ATOM 67 O5* DG5 3 -0.342 7.894 -5.870 ATOM 68 C5* DG5 3 -1.484 7.760 -4.999 ATOM 69 1H5* DG5 3 -1.780 8.742 -4.604 ATOM 70 2H5* DG5 3 -1.256 7.082 -4.167 ATOM 71 C4* DG5 3 -2.633 7.203 -5.826 ATOM 72 H4* DG5 3 -2.778 7.809 -6.723 ATOM 73 O4* DG5 3 -2.357 5.843 -6.280 ATOM 74 C1* DG5 3 -3.079 4.904 -5.455 ATOM 75 H1* DG5 3 -3.810 4.380 -6.074 ATOM 76 N9 DG5 3 -2.178 3.859 -4.975 ATOM 77 C8 DG5 3 -2.052 2.610 -5.568 ATOM 78 H8 DG5 3 -2.658 2.338 -6.422 ATOM 79 N7 DG5 3 -1.163 1.845 -4.969 ATOM 80 C5 DG5 3 -0.667 2.627 -3.932 ATOM 81 C6 DG5 3 0.242 2.307 -2.894 ATOM 82 O6 DG5 3 0.815 1.211 -2.677 ATOM 83 N1 DG5 3 0.453 3.383 -2.020 ATOM 84 H1 DG5 3 1.032 3.167 -1.180 ATOM 85 C2 DG5 3 -0.172 4.613 -2.112 ATOM 86 N2 DG5 3 0.134 5.542 -1.193 ATOM 87 1H2 DG5 3 0.882 5.411 -0.496 ATOM 88 2H2 DG5 3 -0.464 6.368 -1.130 ATOM 89 N3 DG5 3 -1.061 4.902 -3.068 ATOM 90 C4 DG5 3 -1.281 3.885 -3.918 ATOM 91 C3* DG5 3 -3.927 7.083 -5.019 ATOM 92 H3* DG5 3 -4.061 7.892 -4.296 ATOM 93 C2* DG5 3 -3.745 5.726 -4.352 ATOM 94 1H2* DG5 3 -3.064 5.832 -3.505 ATOM 95 2H2* DG5 3 -4.687 5.304 -4.014 ATOM 96 O3* DG5 3 -5.018 7.127 -5.977 ATOM 97 P DG3 4 -6.532 6.499 -5.642 ATOM 98 O1P DG3 4 -7.461 7.205 -6.621 ATOM 99 O2P DG3 4 -6.786 6.437 -4.143 ATOM 100 O5* DG3 4 -6.350 4.901 -6.104 ATOM 101 C5* DG3 4 -6.075 4.636 -7.497 ATOM 102 1H5* DG3 4 -5.057 4.964 -7.741 ATOM 103 2H5* DG3 4 -6.781 5.183 -8.132 ATOM 104 C4* DG3 4 -6.214 3.147 -7.759 ATOM 105 H4* DG3 4 -5.993 2.967 -8.816 ATOM 106 O4* DG3 4 -5.245 2.393 -6.970 ATOM 107 C1* DG3 4 -5.930 1.546 -6.023 ATOM 108 H1* DG3 4 -5.821 0.504 -6.332 ATOM 109 N9 DG3 4 -5.266 1.645 -4.729 ATOM 110 C8 DG3 4 -5.281 2.725 -3.858 ATOM 111 H8 DG3 4 -5.881 3.601 -4.063 ATOM 112 N7 DG3 4 -4.489 2.550 -2.820 ATOM 113 C5 DG3 4 -3.928 1.290 -3.004 ATOM 114 C6 DG3 4 -3.003 0.563 -2.213 ATOM 115 O6 DG3 4 -2.447 0.911 -1.146 ATOM 116 N1 DG3 4 -2.728 -0.703 -2.755 ATOM 117 H1 DG3 4 -2.191 -1.339 -2.130 ATOM 118 C2 DG3 4 -3.245 -1.189 -3.941 ATOM 119 N2 DG3 4 -2.872 -2.422 -4.318 ATOM 120 1H2 DG3 4 -2.288 -3.056 -3.742 ATOM 121 2H2 DG3 4 -3.286 -2.786 -5.166 ATOM 122 N3 DG3 4 -4.084 -0.486 -4.712 ATOM 123 C4 DG3 4 -4.393 0.713 -4.190 ATOM 124 C3* DG3 4 -7.587 2.561 -7.413 ATOM 125 H3* DG3 4 -8.376 3.320 -7.454 ATOM 126 C2* DG3 4 -7.388 2.008 -6.004 ATOM 127 1H2* DG3 4 -7.525 2.816 -5.282 ATOM 128 2H2* DG3 4 -8.074 1.192 -5.767 ATOM 129 O3* DG3 4 -7.845 1.516 -8.377 ATOM 130 H3T DG3 4 -8.686 1.095 -8.131 TER ATOM 131 H5T DG5 5 -2.141 -9.644 1.523 ATOM 132 O5* DG5 5 -1.934 -9.868 0.601 ATOM 133 C5* DG5 5 -0.541 -9.561 0.386 ATOM 134 1H5* DG5 5 0.096 -10.260 0.947 ATOM 135 2H5* DG5 5 -0.323 -8.532 0.698 ATOM 136 C4* DG5 5 -0.254 -9.723 -1.098 ATOM 137 H4* DG5 5 -0.598 -10.703 -1.441 ATOM 138 O4* DG5 5 -0.972 -8.720 -1.884 ATOM 139 C1* DG5 5 -0.038 -7.729 -2.355 ATOM 140 H1* DG5 5 0.076 -7.830 -3.437 ATOM 141 N9 DG5 5 -0.575 -6.390 -2.160 ATOM 142 C8 DG5 5 -1.045 -5.590 -3.193 ATOM 143 H8 DG5 5 -1.078 -5.960 -4.209 ATOM 144 N7 DG5 5 -1.393 -4.386 -2.790 ATOM 145 C5 DG5 5 -1.146 -4.388 -1.422 ATOM 146 C6 DG5 5 -1.215 -3.332 -0.482 ATOM 147 O6 DG5 5 -1.549 -2.141 -0.685 ATOM 148 N1 DG5 5 -0.821 -3.737 0.803 ATOM 149 H1 DG5 5 -0.779 -2.977 1.518 ATOM 150 C2 DG5 5 -0.420 -5.014 1.137 ATOM 151 N2 DG5 5 -0.156 -5.268 2.430 ATOM 152 1H2 DG5 5 -0.159 -4.554 3.181 ATOM 153 2H2 DG5 5 0.239 -6.176 2.635 ATOM 154 N3 DG5 5 -0.300 -6.000 0.241 ATOM 155 C4 DG5 5 -0.643 -5.626 -1.005 ATOM 156 C3* DG5 5 1.223 -9.507 -1.439 ATOM 157 H3* DG5 5 1.902 -9.864 -0.661 ATOM 158 C2* DG5 5 1.275 -7.997 -1.625 ATOM 159 1H2* DG5 5 1.262 -7.512 -0.645 ATOM 160 2H2* DG5 5 2.151 -7.678 -2.184 ATOM 161 O3* DG5 5 1.474 -10.246 -2.664 ATOM 162 P DG3 6 2.792 -9.918 -3.643 ATOM 163 O1P DG3 6 3.003 -11.199 -4.439 ATOM 164 O2P DG3 6 3.898 -9.227 -2.858 ATOM 165 O5* DG3 6 2.185 -8.731 -4.655 ATOM 166 C5* DG3 6 1.117 -9.104 -5.554 ATOM 167 1H5* DG3 6 0.187 -9.235 -4.989 ATOM 168 2H5* DG3 6 1.359 -10.050 -6.052 ATOM 169 C4* DG3 6 0.937 -8.020 -6.601 ATOM 170 H4* DG3 6 0.122 -8.324 -7.266 ATOM 171 O4* DG3 6 0.552 -6.759 -5.975 ATOM 172 C1* DG3 6 1.560 -5.757 -6.224 ATOM 173 H1* DG3 6 1.181 -5.034 -6.950 ATOM 174 N9 DG3 6 1.791 -5.002 -4.998 ATOM 175 C8 DG3 6 2.390 -5.466 -3.836 ATOM 176 H8 DG3 6 2.791 -6.467 -3.777 ATOM 177 N7 DG3 6 2.384 -4.568 -2.871 ATOM 178 C5 DG3 6 1.758 -3.454 -3.421 ATOM 179 C6 DG3 6 1.458 -2.189 -2.856 ATOM 180 O6 DG3 6 1.705 -1.775 -1.700 ATOM 181 N1 DG3 6 0.804 -1.346 -3.769 ATOM 182 H1 DG3 6 0.674 -0.362 -3.449 ATOM 183 C2 DG3 6 0.466 -1.688 -5.064 ATOM 184 N2 DG3 6 -0.117 -0.741 -5.820 ATOM 185 1H2 DG3 6 -0.496 0.144 -5.437 ATOM 186 2H2 DG3 6 -0.449 -1.037 -6.729 ATOM 187 N3 DG3 6 0.725 -2.891 -5.590 ATOM 188 C4 DG3 6 1.370 -3.708 -4.740 ATOM 189 C3* DG3 6 2.190 -7.718 -7.431 ATOM 190 H3* DG3 6 2.876 -8.571 -7.457 ATOM 191 C2* DG3 6 2.795 -6.508 -6.724 ATOM 192 1H2* DG3 6 3.399 -6.851 -5.881 ATOM 193 2H2* DG3 6 3.411 -5.893 -7.384 ATOM 194 O3* DG3 6 1.735 -7.398 -8.764 ATOM 195 H3T DG3 6 2.516 -7.148 -9.287 TER ATOM 196 H5T DG5 7 6.824 -6.830 2.485 ATOM 197 O5* DG5 7 6.612 -6.736 3.428 ATOM 198 C5* DG5 7 5.228 -7.105 3.597 ATOM 199 1H5* DG5 7 5.096 -8.184 3.431 ATOM 200 2H5* DG5 7 4.594 -6.545 2.898 ATOM 201 C4* DG5 7 4.833 -6.781 5.029 ATOM 202 H4* DG5 7 5.543 -7.236 5.725 ATOM 203 O4* DG5 7 4.865 -5.341 5.273 ATOM 204 C1* DG5 7 3.517 -4.833 5.313 ATOM 205 H1* DG5 7 3.295 -4.495 6.328 ATOM 206 N9 DG5 7 3.401 -3.634 4.489 ATOM 207 C8 DG5 7 3.358 -2.346 5.006 ATOM 208 H8 DG5 7 3.437 -2.175 6.071 ATOM 209 N7 DG5 7 3.189 -1.427 4.079 ATOM 210 C5 DG5 7 3.122 -2.138 2.887 ATOM 211 C6 DG5 7 2.828 -1.694 1.574 ATOM 212 O6 DG5 7 2.586 -0.525 1.191 ATOM 213 N1 DG5 7 2.795 -2.749 0.650 ATOM 214 H1 DG5 7 2.505 -2.489 -0.317 ATOM 215 C2 DG5 7 3.024 -4.074 0.960 ATOM 216 N2 DG5 7 3.028 -4.961 -0.052 ATOM 217 1H2 DG5 7 2.794 -4.732 -1.034 ATOM 218 2H2 DG5 7 3.084 -5.936 0.211 ATOM 219 N3 DG5 7 3.252 -4.503 2.205 ATOM 220 C4 DG5 7 3.259 -3.513 3.115 ATOM 221 C3* DG5 7 3.397 -7.201 5.352 ATOM 222 H3* DG5 7 3.092 -8.120 4.844 ATOM 223 C2* DG5 7 2.610 -5.983 4.885 ATOM 224 1H2* DG5 7 2.526 -6.007 3.796 ATOM 225 2H2* DG5 7 1.620 -5.936 5.329 ATOM 226 O3* DG5 7 3.343 -7.417 6.787 ATOM 227 P DG3 8 1.905 -7.381 7.643 ATOM 228 O1P DG3 8 2.196 -8.178 8.908 ATOM 229 O2P DG3 8 0.715 -7.655 6.735 ATOM 230 O5* DG3 8 1.777 -5.758 8.027 ATOM 231 C5* DG3 8 2.794 -5.192 8.883 ATOM 232 1H5* DG3 8 3.736 -5.104 8.329 ATOM 233 2H5* DG3 8 2.958 -5.839 9.752 ATOM 234 C4* DG3 8 2.344 -3.821 9.356 ATOM 235 H4* DG3 8 3.133 -3.407 9.993 ATOM 236 O4* DG3 8 2.169 -2.918 8.224 ATOM 237 C1* DG3 8 0.786 -2.520 8.119 ATOM 238 H1* DG3 8 0.692 -1.471 8.409 ATOM 239 N9 DG3 8 0.377 -2.580 6.721 ATOM 240 C8 DG3 8 0.185 -3.718 5.950 ATOM 241 H8 DG3 8 0.276 -4.706 6.379 ATOM 242 N7 DG3 8 -0.086 -3.436 4.692 ATOM 243 C5 DG3 8 -0.081 -2.046 4.624 ATOM 244 C6 DG3 8 -0.289 -1.170 3.529 ATOM 245 O6 DG3 8 -0.534 -1.460 2.335 ATOM 246 N1 DG3 8 -0.197 0.179 3.908 ATOM 247 H1 DG3 8 -0.473 0.863 3.171 ATOM 248 C2 DG3 8 0.089 0.628 5.182 ATOM 249 N2 DG3 8 0.113 1.955 5.380 ATOM 250 1H2 DG3 8 -0.037 2.662 4.637 ATOM 251 2H2 DG3 8 0.352 2.275 6.309 ATOM 252 N3 DG3 8 0.326 -0.198 6.210 ATOM 253 C4 DG3 8 0.216 -1.494 5.875 ATOM 254 C3* DG3 8 1.013 -3.812 10.115 ATOM 255 H3* DG3 8 0.803 -4.779 10.583 ATOM 256 C2* DG3 8 -0.005 -3.459 9.032 ATOM 257 1H2* DG3 8 -0.284 -4.368 8.495 ATOM 258 2H2* DG3 8 -0.903 -2.983 9.431 ATOM 259 O3* DG3 8 1.117 -2.779 11.120 ATOM 260 H3T DG3 8 0.256 -2.721 11.568 TER ATOM 261 K+ K+ 9 0.114 0.042 -0.090 TER END REMARK SA-abab-2 QMopt geometry ATOM 1 H5T DG5 1 -1.912 -0.509 -7.439 ATOM 2 O5* DG5 1 -2.129 -1.012 -8.274 ATOM 3 C5* DG5 1 -2.633 -0.080 -9.237 ATOM 4 1H5* DG5 1 -3.571 0.376 -8.893 ATOM 5 2H5* DG5 1 -2.840 -0.648 -10.150 ATOM 6 C4* DG5 1 -1.647 1.034 -9.574 ATOM 7 H4* DG5 1 -2.009 1.584 -10.449 ATOM 8 O4* DG5 1 -1.576 1.981 -8.457 ATOM 9 C1* DG5 1 -0.230 2.053 -7.965 ATOM 10 H1* DG5 1 0.258 2.963 -8.324 ATOM 11 N9 DG5 1 -0.281 2.186 -6.510 ATOM 12 C8 DG5 1 0.201 3.265 -5.780 ATOM 13 H8 DG5 1 0.722 4.077 -6.266 ATOM 14 N7 DG5 1 -0.030 3.153 -4.489 ATOM 15 C5 DG5 1 -0.710 1.947 -4.356 ATOM 16 C6 DG5 1 -1.200 1.292 -3.198 ATOM 17 O6 DG5 1 -1.131 1.674 -2.008 ATOM 18 N1 DG5 1 -1.817 0.066 -3.499 ATOM 19 H1 DG5 1 -2.153 -0.482 -2.676 ATOM 20 C2 DG5 1 -1.976 -0.448 -4.766 ATOM 21 N2 DG5 1 -2.631 -1.609 -4.900 ATOM 22 1H2 DG5 1 -3.082 -2.127 -4.123 ATOM 23 2H2 DG5 1 -2.734 -1.975 -5.838 ATOM 24 N3 DG5 1 -1.502 0.168 -5.858 ATOM 25 C4 DG5 1 -0.876 1.332 -5.600 ATOM 26 C3* DG5 1 -0.210 0.553 -9.812 ATOM 27 H3* DG5 1 -0.163 -0.493 -10.119 ATOM 28 C2* DG5 1 0.473 0.796 -8.469 ATOM 29 1H2* DG5 1 0.278 -0.042 -7.799 ATOM 30 2H2* DG5 1 1.545 0.953 -8.578 ATOM 31 O3* DG5 1 0.345 1.389 -10.863 ATOM 32 P DG3 2 1.863 1.022 -11.466 ATOM 33 O1P DG3 2 1.948 1.792 -12.778 ATOM 34 O2P DG3 2 2.128 -0.471 -11.353 ATOM 35 O5* DG3 2 2.875 1.727 -10.339 ATOM 36 C5* DG3 2 2.836 3.168 -10.241 ATOM 37 1H5* DG3 2 1.808 3.506 -10.068 ATOM 38 2H5* DG3 2 3.201 3.615 -11.173 ATOM 39 C4* DG3 2 3.724 3.608 -9.095 ATOM 40 H4* DG3 2 3.789 4.703 -9.114 ATOM 41 O4* DG3 2 3.126 3.205 -7.827 ATOM 42 C1* DG3 2 4.153 2.580 -7.028 ATOM 43 H1* DG3 2 4.661 3.333 -6.418 ATOM 44 N9 DG3 2 3.526 1.668 -6.090 ATOM 45 C8 DG3 2 3.041 0.387 -6.318 ATOM 46 H8 DG3 2 3.138 -0.099 -7.275 ATOM 47 N7 DG3 2 2.484 -0.140 -5.248 ATOM 48 C5 DG3 2 2.605 0.831 -4.261 ATOM 49 C6 DG3 2 2.242 0.808 -2.891 ATOM 50 O6 DG3 2 1.687 -0.114 -2.251 ATOM 51 N1 DG3 2 2.593 1.996 -2.233 ATOM 52 H1 DG3 2 2.464 1.983 -1.198 ATOM 53 C2 DG3 2 3.212 3.079 -2.827 ATOM 54 N2 DG3 2 3.486 4.138 -2.050 ATOM 55 1H2 DG3 2 3.237 4.208 -1.046 ATOM 56 2H2 DG3 2 3.923 4.933 -2.495 ATOM 57 N3 DG3 2 3.557 3.102 -4.121 ATOM 58 C4 DG3 2 3.246 1.965 -4.764 ATOM 59 C3* DG3 2 5.150 3.003 -9.124 ATOM 60 H3* DG3 2 5.390 2.590 -10.108 ATOM 61 C2* DG3 2 5.095 1.935 -8.039 ATOM 62 1H2* DG3 2 6.079 1.710 -7.624 ATOM 63 2H2* DG3 2 4.646 1.029 -8.453 ATOM 64 O3* DG3 2 6.147 3.968 -8.726 ATOM 65 H3T DG3 2 6.178 4.660 -9.409 TER ATOM 66 H5T DG5 3 6.044 5.223 8.008 ATOM 67 O5* DG5 3 5.214 4.770 7.782 ATOM 68 C5* DG5 3 5.081 4.782 6.348 ATOM 69 1H5* DG5 3 5.969 4.354 5.866 ATOM 70 2H5* DG5 3 4.220 4.154 6.106 ATOM 71 C4* DG5 3 4.869 6.201 5.812 ATOM 72 H4* DG5 3 5.697 6.850 6.114 ATOM 73 O4* DG5 3 4.860 6.163 4.353 ATOM 74 C1* DG5 3 3.510 6.347 3.874 ATOM 75 H1* DG5 3 3.448 7.300 3.346 ATOM 76 N9 DG5 3 3.207 5.336 2.866 ATOM 77 C8 DG5 3 3.240 5.567 1.497 ATOM 78 H8 DG5 3 3.411 6.560 1.106 ATOM 79 N7 DG5 3 3.022 4.480 0.788 ATOM 80 C5 DG5 3 2.846 3.474 1.731 ATOM 81 C6 DG5 3 2.520 2.106 1.559 ATOM 82 O6 DG5 3 2.334 1.487 0.484 ATOM 83 N1 DG5 3 2.392 1.432 2.782 ATOM 84 H1 DG5 3 2.088 0.437 2.717 ATOM 85 C2 DG5 3 2.575 2.010 4.023 ATOM 86 N2 DG5 3 2.473 1.216 5.102 ATOM 87 1H2 DG5 3 2.527 1.668 6.005 ATOM 88 2H2 DG5 3 2.264 0.203 5.072 ATOM 89 N3 DG5 3 2.855 3.307 4.189 ATOM 90 C4 DG5 3 2.960 3.980 3.031 ATOM 91 C3* DG5 3 3.528 6.812 6.210 ATOM 92 H3* DG5 3 3.203 6.503 7.205 ATOM 93 C2* DG5 3 2.602 6.315 5.103 ATOM 94 1H2* DG5 3 2.286 5.292 5.315 ATOM 95 2H2* DG5 3 1.733 6.956 4.978 ATOM 96 O3* DG5 3 3.706 8.254 6.186 ATOM 97 P DG3 4 2.388 9.258 6.428 ATOM 98 O1P DG3 4 2.997 10.598 6.822 ATOM 99 O2P DG3 4 1.324 8.547 7.251 ATOM 100 O5* DG3 4 1.744 9.370 4.891 ATOM 101 C5* DG3 4 2.554 10.021 3.889 ATOM 102 1H5* DG3 4 2.755 11.058 4.183 ATOM 103 2H5* DG3 4 3.511 9.497 3.781 ATOM 104 C4* DG3 4 1.809 10.015 2.570 ATOM 105 H4* DG3 4 2.396 10.587 1.841 ATOM 106 O4* DG3 4 1.674 8.647 2.082 ATOM 107 C1* DG3 4 0.292 8.411 1.744 ATOM 108 H1* DG3 4 0.130 8.615 0.682 ATOM 109 N9 DG3 4 -0.005 7.001 1.926 ATOM 110 C8 DG3 4 -0.260 6.319 3.109 ATOM 111 H8 DG3 4 -0.291 6.823 4.063 ATOM 112 N7 DG3 4 -0.464 5.032 2.920 ATOM 113 C5 DG3 4 -0.340 4.847 1.548 ATOM 114 C6 DG3 4 -0.503 3.685 0.754 ATOM 115 O6 DG3 4 -0.793 2.525 1.128 ATOM 116 N1 DG3 4 -0.313 3.947 -0.611 ATOM 117 H1 DG3 4 -0.518 3.151 -1.249 ATOM 118 C2 DG3 4 -0.010 5.184 -1.146 ATOM 119 N2 DG3 4 0.107 5.268 -2.481 ATOM 120 1H2 DG3 4 0.397 6.162 -2.856 ATOM 121 2H2 DG3 4 0.104 4.452 -3.117 ATOM 122 N3 DG3 4 0.136 6.285 -0.398 ATOM 123 C4 DG3 4 -0.050 6.057 0.911 ATOM 124 C3* DG3 4 0.388 10.599 2.642 ATOM 125 H3* DG3 4 0.244 11.210 3.538 ATOM 126 C2* DG3 4 -0.502 9.358 2.638 ATOM 127 1H2* DG3 4 -0.562 8.962 3.655 ATOM 128 2H2* DG3 4 -1.507 9.553 2.258 ATOM 129 O3* DG3 4 0.207 11.402 1.454 ATOM 130 H3T DG3 4 -0.692 11.770 1.486 TER ATOM 131 H5T DG5 5 0.563 -7.874 -7.987 ATOM 132 O5* DG5 5 0.294 -6.969 -7.753 ATOM 133 C5* DG5 5 0.184 -6.899 -6.319 ATOM 134 1H5* DG5 5 0.020 -5.849 -6.067 ATOM 135 2H5* DG5 5 1.111 -7.231 -5.835 ATOM 136 C4* DG5 5 -0.973 -7.756 -5.798 ATOM 137 H4* DG5 5 -0.845 -8.798 -6.108 ATOM 138 O4* DG5 5 -0.962 -7.735 -4.339 ATOM 139 C1* DG5 5 -2.041 -6.903 -3.859 ATOM 140 H1* DG5 5 -2.761 -7.528 -3.329 ATOM 141 N9 DG5 5 -1.531 -5.976 -2.853 ATOM 142 C8 DG5 5 -1.639 -6.180 -1.483 ATOM 143 H8 DG5 5 -2.206 -7.012 -1.089 ATOM 144 N7 DG5 5 -1.013 -5.264 -0.776 ATOM 145 C5 DG5 5 -0.451 -4.413 -1.721 ATOM 146 C6 DG5 5 0.285 -3.216 -1.550 ATOM 147 O6 DG5 5 0.616 -2.659 -0.476 ATOM 148 N1 DG5 5 0.639 -2.630 -2.774 ATOM 149 H1 DG5 5 1.131 -1.713 -2.708 ATOM 150 C2 DG5 5 0.328 -3.149 -4.015 ATOM 151 N2 DG5 5 0.761 -2.480 -5.097 ATOM 152 1H2 DG5 5 1.385 -1.655 -5.068 ATOM 153 2H2 DG5 5 0.509 -2.863 -5.998 ATOM 154 N3 DG5 5 -0.384 -4.267 -4.180 ATOM 155 C4 DG5 5 -0.756 -4.837 -3.020 ATOM 156 C3* DG5 5 -2.350 -7.233 -6.199 ATOM 157 H3* DG5 5 -2.354 -6.778 -7.192 ATOM 158 C2* DG5 5 -2.657 -6.234 -5.088 ATOM 159 1H2* DG5 5 -3.725 -6.073 -4.966 ATOM 160 2H2* DG5 5 -2.159 -5.285 -5.295 ATOM 161 O3* DG5 5 -3.246 -8.377 -6.190 ATOM 162 P DG3 6 -4.888 -8.150 -6.418 ATOM 163 O1P DG3 6 -5.409 -9.518 -6.840 ATOM 164 O2P DG3 6 -5.144 -6.875 -7.210 ATOM 165 O5* DG3 6 -5.412 -7.809 -4.867 ATOM 166 C5* DG3 6 -5.284 -8.866 -3.891 ATOM 167 1H5* DG3 6 -4.233 -9.165 -3.799 ATOM 168 2H5* DG3 6 -5.869 -9.738 -4.204 ATOM 169 C4* DG3 6 -5.803 -8.374 -2.554 ATOM 170 H4* DG3 6 -5.766 -9.213 -1.849 ATOM 171 O4* DG3 6 -4.943 -7.312 -2.041 ATOM 172 C1* DG3 6 -5.762 -6.171 -1.710 ATOM 173 H1* DG3 6 -6.015 -6.197 -0.646 ATOM 174 N9 DG3 6 -4.986 -4.957 -1.901 ATOM 175 C8 DG3 6 -4.716 -4.280 -3.082 ATOM 176 H8 DG3 6 -5.114 -4.605 -4.031 ATOM 177 N7 DG3 6 -3.953 -3.223 -2.898 ATOM 178 C5 DG3 6 -3.702 -3.194 -1.531 ATOM 179 C6 DG3 6 -2.981 -2.261 -0.742 ATOM 180 O6 DG3 6 -2.376 -1.230 -1.120 ATOM 181 N1 DG3 6 -3.004 -2.593 0.619 ATOM 182 H1 DG3 6 -2.581 -1.885 1.256 ATOM 183 C2 DG3 6 -3.645 -3.693 1.156 ATOM 184 N2 DG3 6 -3.588 -3.854 2.487 ATOM 185 1H2 DG3 6 -3.012 -3.271 3.121 ATOM 186 2H2 DG3 6 -4.014 -4.691 2.863 ATOM 187 N3 DG3 6 -4.330 -4.573 0.414 ATOM 188 C4 DG3 6 -4.331 -4.265 -0.892 ATOM 189 C3* DG3 6 -7.235 -7.793 -2.602 ATOM 190 H3* DG3 6 -7.776 -8.132 -3.490 ATOM 191 C2* DG3 6 -6.997 -6.289 -2.599 ATOM 192 1H2* DG3 6 -7.851 -5.731 -2.212 ATOM 193 2H2* DG3 6 -6.767 -5.967 -3.616 ATOM 194 O3* DG3 6 -7.979 -8.113 -1.406 ATOM 195 H3T DG3 6 -8.118 -9.075 -1.392 TER ATOM 196 H5T DG5 7 -3.582 2.799 8.328 ATOM 197 O5* DG5 7 -3.546 1.952 8.800 ATOM 198 C5* DG5 7 -2.154 1.621 8.987 ATOM 199 1H5* DG5 7 -1.699 2.290 9.732 ATOM 200 2H5* DG5 7 -1.612 1.698 8.037 ATOM 201 C4* DG5 7 -2.079 0.195 9.506 ATOM 202 H4* DG5 7 -2.716 0.085 10.388 ATOM 203 O4* DG5 7 -2.565 -0.758 8.514 ATOM 204 C1* DG5 7 -1.451 -1.467 7.936 ATOM 205 H1* DG5 7 -1.511 -2.518 8.223 ATOM 206 N9 DG5 7 -1.573 -1.467 6.479 ATOM 207 C8 DG5 7 -2.029 -2.549 5.740 ATOM 208 H8 DG5 7 -2.216 -3.505 6.210 ATOM 209 N7 DG5 7 -2.173 -2.274 4.461 ATOM 210 C5 DG5 7 -1.806 -0.938 4.345 ATOM 211 C6 DG5 7 -1.725 -0.108 3.201 ATOM 212 O6 DG5 7 -1.984 -0.405 2.010 ATOM 213 N1 DG5 7 -1.282 1.185 3.514 ATOM 214 H1 DG5 7 -1.146 1.822 2.701 ATOM 215 C2 DG5 7 -0.964 1.624 4.783 ATOM 216 N2 DG5 7 -0.586 2.905 4.921 ATOM 217 1H2 DG5 7 -0.298 3.199 5.845 ATOM 218 2H2 DG5 7 -0.560 3.599 4.155 ATOM 219 N3 DG5 7 -1.019 0.836 5.863 ATOM 220 C4 DG5 7 -1.429 -0.413 5.588 ATOM 221 C3* DG5 7 -0.645 -0.240 9.810 ATOM 222 H3* DG5 7 -0.011 0.574 10.166 ATOM 223 C2* DG5 7 -0.182 -0.803 8.469 ATOM 224 1H2* DG5 7 0.625 -1.521 8.583 ATOM 225 2H2* DG5 7 0.126 0.012 7.811 ATOM 226 O3* DG5 7 -0.733 -1.261 10.839 ATOM 227 P DG3 8 0.668 -1.995 11.388 ATOM 228 O1P DG3 8 0.277 -2.608 12.728 ATOM 229 O2P DG3 8 1.856 -1.061 11.208 ATOM 230 O5* DG3 8 0.896 -3.210 10.266 ATOM 231 C5* DG3 8 -0.099 -4.255 10.223 ATOM 232 1H5* DG3 8 -0.106 -4.805 11.171 ATOM 233 2H5* DG3 8 -1.093 -3.822 10.061 ATOM 234 C4* DG3 8 0.238 -5.209 9.096 ATOM 235 H4* DG3 8 -0.459 -6.054 9.139 ATOM 236 O4* DG3 8 0.072 -4.535 7.814 ATOM 237 C1* DG3 8 1.254 -4.771 7.020 ATOM 238 H1* DG3 8 1.114 -5.664 6.404 ATOM 239 N9 DG3 8 1.423 -3.669 6.089 ATOM 240 C8 DG3 8 1.964 -2.412 6.324 ATOM 241 H8 DG3 8 2.375 -2.136 7.283 ATOM 242 N7 DG3 8 1.929 -1.638 5.260 ATOM 243 C5 DG3 8 1.336 -2.413 4.270 ATOM 244 C6 DG3 8 1.087 -2.134 2.902 ATOM 245 O6 DG3 8 1.333 -1.082 2.268 ATOM 246 N1 DG3 8 0.505 -3.225 2.240 ATOM 247 H1 DG3 8 0.407 -3.116 1.208 ATOM 248 C2 DG3 8 0.198 -4.438 2.826 ATOM 249 N2 DG3 8 -0.344 -5.383 2.044 ATOM 250 1H2 DG3 8 -0.598 -6.255 2.489 ATOM 251 2H2 DG3 8 -0.608 -5.242 1.052 ATOM 252 N3 DG3 8 0.439 -4.706 4.116 ATOM 253 C4 DG3 8 1.010 -3.679 4.765 ATOM 254 C3* DG3 8 1.680 -5.746 9.131 ATOM 255 H3* DG3 8 2.145 -5.600 10.111 ATOM 256 C2* DG3 8 2.380 -4.945 8.033 ATOM 257 1H2* DG3 8 2.681 -3.976 8.439 ATOM 258 2H2* DG3 8 3.250 -5.458 7.616 ATOM 259 O3* DG3 8 1.609 -7.154 8.815 ATOM 260 H3T DG3 8 2.516 -7.504 8.841 TER ATOM 261 K+ K+ 9 -0.039 0.025 0.010 TER END REMARK SA-aaab QMopt geometry ATOM 1 H5T DG5 1 -7.729 5.152 -1.795 ATOM 2 O5* DG5 1 -7.857 4.943 -2.735 ATOM 3 C5* DG5 1 -8.197 3.544 -2.822 ATOM 4 1H5* DG5 1 -9.206 3.370 -2.420 ATOM 5 2H5* DG5 1 -7.468 2.938 -2.271 ATOM 6 C4* DG5 1 -8.187 3.152 -4.291 ATOM 7 H4* DG5 1 -8.825 3.831 -4.864 ATOM 8 O4* DG5 1 -6.846 3.253 -4.858 ATOM 9 C1* DG5 1 -6.295 1.933 -5.038 ATOM 10 H1* DG5 1 -6.180 1.740 -6.106 ATOM 11 N9 DG5 1 -4.938 1.893 -4.500 ATOM 12 C8 DG5 1 -3.794 1.975 -5.280 ATOM 13 H8 DG5 1 -3.853 1.947 -6.359 ATOM 14 N7 DG5 1 -2.691 2.064 -4.568 ATOM 15 C5 DG5 1 -3.122 2.050 -3.247 ATOM 16 C6 DG5 1 -2.379 2.112 -2.043 ATOM 17 O6 DG5 1 -1.137 2.218 -1.906 ATOM 18 N1 DG5 1 -3.204 2.035 -0.909 ATOM 19 H1 DG5 1 -2.710 2.063 0.008 ATOM 20 C2 DG5 1 -4.580 1.929 -0.940 ATOM 21 N2 DG5 1 -5.233 1.915 0.239 ATOM 22 1H2 DG5 1 -4.761 1.696 1.137 ATOM 23 2H2 DG5 1 -6.213 1.666 0.178 ATOM 24 N3 DG5 1 -5.282 1.883 -2.076 ATOM 25 C4 DG5 1 -4.516 1.943 -3.179 ATOM 26 C3* DG5 1 -8.601 1.696 -4.508 ATOM 27 H3* DG5 1 -9.347 1.346 -3.791 ATOM 28 C2* DG5 1 -7.272 0.956 -4.386 ATOM 29 1H2* DG5 1 -7.020 0.810 -3.333 ATOM 30 2H2* DG5 1 -7.287 0.003 -4.909 ATOM 31 O3* DG5 1 -9.150 1.615 -5.850 ATOM 32 P DG3 2 -9.715 0.141 -6.409 ATOM 33 O1P DG3 2 -10.581 0.497 -7.611 ATOM 34 O2P DG3 2 -10.204 -0.707 -5.244 ATOM 35 O5* DG3 2 -8.317 -0.608 -6.931 ATOM 36 C5* DG3 2 -7.648 -0.028 -8.072 ATOM 37 1H5* DG3 2 -7.423 1.028 -7.882 ATOM 38 2H5* DG3 2 -8.291 -0.096 -8.957 ATOM 39 C4* DG3 2 -6.365 -0.791 -8.332 ATOM 40 H4* DG3 2 -5.933 -0.430 -9.273 ATOM 41 O4* DG3 2 -5.414 -0.537 -7.256 ATOM 42 C1* DG3 2 -4.852 -1.802 -6.847 ATOM 43 H1* DG3 2 -3.959 -2.024 -7.439 ATOM 44 N9 DG3 2 -4.401 -1.691 -5.473 ATOM 45 C8 DG3 2 -5.163 -1.707 -4.313 ATOM 46 H8 DG3 2 -6.230 -1.868 -4.332 ATOM 47 N7 DG3 2 -4.440 -1.527 -3.229 ATOM 48 C5 DG3 2 -3.134 -1.392 -3.683 ATOM 49 C6 DG3 2 -1.921 -1.212 -2.969 ATOM 50 O6 DG3 2 -1.764 -1.085 -1.733 ATOM 51 N1 DG3 2 -0.807 -1.190 -3.825 ATOM 52 H1 DG3 2 0.120 -1.145 -3.353 ATOM 53 C2 DG3 2 -0.862 -1.313 -5.201 ATOM 54 N2 DG3 2 0.298 -1.269 -5.880 ATOM 55 1H2 DG3 2 1.222 -1.432 -5.440 ATOM 56 2H2 DG3 2 0.229 -1.449 -6.874 ATOM 57 N3 DG3 2 -2.010 -1.445 -5.877 ATOM 58 C4 DG3 2 -3.087 -1.488 -5.076 ATOM 59 C3* DG3 2 -6.542 -2.320 -8.417 ATOM 60 H3* DG3 2 -7.591 -2.602 -8.543 ATOM 61 C2* DG3 2 -5.964 -2.817 -7.091 ATOM 62 1H2* DG3 2 -6.730 -2.734 -6.315 ATOM 63 2H2* DG3 2 -5.599 -3.844 -7.142 ATOM 64 O3* DG3 2 -5.763 -2.766 -9.549 ATOM 65 H3T DG3 2 -5.876 -3.730 -9.618 TER ATOM 66 H5T DG5 3 2.568 5.064 -8.048 ATOM 67 O5* DG5 3 3.454 4.690 -8.185 ATOM 68 C5* DG5 3 3.285 3.300 -8.531 ATOM 69 1H5* DG5 3 2.848 3.206 -9.536 ATOM 70 2H5* DG5 3 2.641 2.798 -7.798 ATOM 71 C4* DG5 3 4.659 2.650 -8.538 ATOM 72 H4* DG5 3 5.337 3.215 -9.184 ATOM 73 O4* DG5 3 5.253 2.647 -7.205 ATOM 74 C1* DG5 3 5.196 1.317 -6.651 ATOM 75 H1* DG5 3 6.213 0.938 -6.534 ATOM 76 N9 DG5 3 4.658 1.373 -5.293 ATOM 77 C8 DG5 3 5.435 1.311 -4.145 ATOM 78 H8 DG5 3 6.496 1.111 -4.202 ATOM 79 N7 DG5 3 4.740 1.498 -3.043 ATOM 80 C5 DG5 3 3.437 1.705 -3.479 ATOM 81 C6 DG5 3 2.248 1.922 -2.738 ATOM 82 O6 DG5 3 2.116 1.997 -1.494 ATOM 83 N1 DG5 3 1.123 2.050 -3.569 ATOM 84 H1 DG5 3 0.215 2.178 -3.077 ATOM 85 C2 DG5 3 1.150 1.984 -4.948 ATOM 86 N2 DG5 3 -0.006 2.188 -5.609 ATOM 87 1H2 DG5 3 -0.936 2.138 -5.150 ATOM 88 2H2 DG5 3 0.022 1.964 -6.596 ATOM 89 N3 DG5 3 2.269 1.770 -5.646 ATOM 90 C4 DG5 3 3.361 1.633 -4.874 ATOM 91 C3* DG5 3 4.605 1.179 -8.954 ATOM 92 H3* DG5 3 3.820 0.965 -9.684 ATOM 93 C2* DG5 3 4.378 0.469 -7.623 ATOM 94 1H2* DG5 3 3.319 0.502 -7.360 ATOM 95 2H2* DG5 3 4.729 -0.560 -7.644 ATOM 96 O3* DG5 3 5.897 0.863 -9.537 ATOM 97 P DG3 4 6.188 -0.697 -10.074 ATOM 98 O1P DG3 4 7.384 -0.560 -11.008 ATOM 99 O2P DG3 4 4.881 -1.366 -10.476 ATOM 100 O5* DG3 4 6.660 -1.476 -8.675 ATOM 101 C5* DG3 4 7.896 -1.039 -8.069 ATOM 102 1H5* DG3 4 7.855 0.037 -7.862 ATOM 103 2H5* DG3 4 8.735 -1.234 -8.747 ATOM 104 C4* DG3 4 8.110 -1.805 -6.779 ATOM 105 H4* DG3 4 9.100 -1.546 -6.385 ATOM 106 O4* DG3 4 7.103 -1.411 -5.799 ATOM 107 C1* DG3 4 6.514 -2.605 -5.244 ATOM 108 H1* DG3 4 7.054 -2.899 -4.339 ATOM 109 N9 DG3 4 5.159 -2.305 -4.818 ATOM 110 C8 DG3 4 4.007 -2.223 -5.590 ATOM 111 H8 DG3 4 4.009 -2.444 -6.646 ATOM 112 N7 DG3 4 2.950 -1.874 -4.887 ATOM 113 C5 DG3 4 3.416 -1.716 -3.588 ATOM 114 C6 DG3 4 2.725 -1.402 -2.390 ATOM 115 O6 DG3 4 1.506 -1.155 -2.241 ATOM 116 N1 DG3 4 3.579 -1.399 -1.276 ATOM 117 H1 DG3 4 3.107 -1.313 -0.352 ATOM 118 C2 DG3 4 4.938 -1.652 -1.317 ATOM 119 N2 DG3 4 5.610 -1.618 -0.157 ATOM 120 1H2 DG3 4 5.196 -1.352 0.756 ATOM 121 2H2 DG3 4 6.607 -1.780 -0.202 ATOM 122 N3 DG3 4 5.592 -1.944 -2.449 ATOM 123 C4 DG3 4 4.788 -1.976 -3.523 ATOM 124 C3* DG3 4 8.010 -3.334 -6.925 ATOM 125 H3* DG3 4 8.106 -3.651 -7.967 ATOM 126 C2* DG3 4 6.632 -3.653 -6.346 ATOM 127 1H2* DG3 4 5.876 -3.484 -7.117 ATOM 128 2H2* DG3 4 6.552 -4.675 -5.969 ATOM 129 O3* DG3 4 9.077 -3.898 -6.130 ATOM 130 H3T DG3 4 9.021 -4.865 -6.212 TER ATOM 131 H5T DG5 5 2.087 -3.767 9.237 ATOM 132 O5* DG5 5 2.988 -3.405 9.259 ATOM 133 C5* DG5 5 3.390 -3.157 7.895 ATOM 134 1H5* DG5 5 2.655 -2.539 7.366 ATOM 135 2H5* DG5 5 3.515 -4.100 7.348 ATOM 136 C4* DG5 5 4.737 -2.445 7.947 ATOM 137 H4* DG5 5 5.444 -3.021 8.551 ATOM 138 O4* DG5 5 5.282 -2.363 6.597 ATOM 139 C1* DG5 5 5.177 -1.006 6.113 ATOM 140 H1* DG5 5 6.180 -0.592 5.995 ATOM 141 N9 DG5 5 4.611 -1.015 4.767 ATOM 142 C8 DG5 5 5.368 -0.930 3.606 ATOM 143 H8 DG5 5 6.433 -0.747 3.649 ATOM 144 N7 DG5 5 4.649 -1.072 2.513 ATOM 145 C5 DG5 5 3.351 -1.271 2.968 ATOM 146 C6 DG5 5 2.143 -1.430 2.246 ATOM 147 O6 DG5 5 1.980 -1.442 1.002 ATOM 148 N1 DG5 5 1.033 -1.571 3.092 ATOM 149 H1 DG5 5 0.109 -1.622 2.615 ATOM 150 C2 DG5 5 1.090 -1.576 4.472 ATOM 151 N2 DG5 5 -0.057 -1.763 5.144 ATOM 152 1H2 DG5 5 -0.979 -1.935 4.703 ATOM 153 2H2 DG5 5 -0.009 -1.701 6.152 ATOM 154 N3 DG5 5 2.227 -1.407 5.155 ATOM 155 C4 DG5 5 3.302 -1.245 4.366 ATOM 156 C3* DG5 5 4.651 -1.001 8.436 ATOM 157 H3* DG5 5 3.880 -0.859 9.197 ATOM 158 C2* DG5 5 4.358 -0.236 7.148 ATOM 159 1H2* DG5 5 3.294 -0.301 6.914 ATOM 160 2H2* DG5 5 4.662 0.805 7.212 ATOM 161 O3* DG5 5 5.951 -0.681 9.002 ATOM 162 P DG3 6 6.297 0.888 9.467 ATOM 163 O1P DG3 6 7.463 0.752 10.440 ATOM 164 O2P DG3 6 5.017 1.642 9.798 ATOM 165 O5* DG3 6 6.843 1.563 8.039 ATOM 166 C5* DG3 6 8.063 1.022 7.488 ATOM 167 1H5* DG3 6 7.938 -0.046 7.276 ATOM 168 2H5* DG3 6 8.885 1.143 8.205 ATOM 169 C4* DG3 6 8.404 1.767 6.213 ATOM 170 H4* DG3 6 9.372 1.402 5.851 ATOM 171 O4* DG3 6 7.398 1.492 5.192 ATOM 172 C1* DG3 6 6.903 2.745 4.675 ATOM 173 H1* DG3 6 7.448 3.007 3.764 ATOM 174 N9 DG3 6 5.517 2.576 4.272 ATOM 175 C8 DG3 6 4.380 2.569 5.069 ATOM 176 H8 DG3 6 4.428 2.740 6.134 ATOM 177 N7 DG3 6 3.280 2.346 4.381 ATOM 178 C5 DG3 6 3.701 2.198 3.064 ATOM 179 C6 DG3 6 2.962 1.978 1.873 ATOM 180 O6 DG3 6 1.722 1.850 1.742 ATOM 181 N1 DG3 6 3.791 1.919 0.742 ATOM 182 H1 DG3 6 3.291 1.868 -0.170 ATOM 183 C2 DG3 6 5.166 2.052 0.760 ATOM 184 N2 DG3 6 5.810 1.994 -0.416 ATOM 185 1H2 DG3 6 5.357 1.759 -1.319 ATOM 186 2H2 DG3 6 6.820 2.041 -0.384 ATOM 187 N3 DG3 6 5.866 2.257 1.883 ATOM 188 C4 DG3 6 5.089 2.333 2.975 ATOM 189 C3* DG3 6 8.465 3.295 6.368 ATOM 190 H3* DG3 6 8.592 3.593 7.413 ATOM 191 C2* DG3 6 7.128 3.760 5.792 ATOM 192 1H2* DG3 6 6.358 3.661 6.561 ATOM 193 2H2* DG3 6 7.154 4.789 5.426 ATOM 194 O3* DG3 6 9.585 3.749 5.577 ATOM 195 H3T DG3 6 9.621 4.718 5.654 TER ATOM 196 H5T DG5 7 -1.506 3.191 9.746 ATOM 197 O5* DG5 7 -2.355 2.720 9.761 ATOM 198 C5* DG5 7 -2.836 2.650 8.402 ATOM 199 1H5* DG5 7 -3.069 3.651 8.018 ATOM 200 2H5* DG5 7 -2.097 2.183 7.739 ATOM 201 C4* DG5 7 -4.121 1.829 8.420 ATOM 202 H4* DG5 7 -4.832 2.256 9.132 ATOM 203 O4* DG5 7 -4.739 1.888 7.101 ATOM 204 C1* DG5 7 -4.528 0.637 6.409 ATOM 205 H1* DG5 7 -5.494 0.155 6.249 ATOM 206 N9 DG5 7 -4.012 0.903 5.068 ATOM 207 C8 DG5 7 -4.809 0.976 3.933 ATOM 208 H8 DG5 7 -5.864 0.742 3.980 ATOM 209 N7 DG5 7 -4.139 1.328 2.857 ATOM 210 C5 DG5 7 -2.832 1.504 3.295 ATOM 211 C6 DG5 7 -1.657 1.819 2.569 ATOM 212 O6 DG5 7 -1.542 2.044 1.340 ATOM 213 N1 DG5 7 -0.518 1.845 3.389 ATOM 214 H1 DG5 7 0.390 1.968 2.891 ATOM 215 C2 DG5 7 -0.522 1.626 4.752 ATOM 216 N2 DG5 7 0.644 1.738 5.408 ATOM 217 1H2 DG5 7 1.553 1.957 4.963 ATOM 218 2H2 DG5 7 0.639 1.474 6.384 ATOM 219 N3 DG5 7 -1.629 1.323 5.437 ATOM 220 C4 DG5 7 -2.729 1.251 4.668 ATOM 221 C3* DG5 7 -3.899 0.343 8.692 ATOM 222 H3* DG5 7 -3.083 0.160 9.394 ATOM 223 C2* DG5 7 -3.608 -0.202 7.296 ATOM 224 1H2* DG5 7 -2.562 -0.017 7.041 ATOM 225 2H2* DG5 7 -3.822 -1.264 7.220 ATOM 226 O3* DG5 7 -5.140 -0.160 9.256 ATOM 227 P DG3 8 -5.396 -1.806 9.414 ATOM 228 O1P DG3 8 -6.494 -1.924 10.464 ATOM 229 O2P DG3 8 -4.072 -2.550 9.504 ATOM 230 O5* DG3 8 -6.017 -2.202 7.914 ATOM 231 C5* DG3 8 -7.292 -1.622 7.563 ATOM 232 1H5* DG3 8 -7.205 -0.531 7.511 ATOM 233 2H5* DG3 8 -8.043 -1.878 8.320 ATOM 234 C4* DG3 8 -7.732 -2.172 6.221 ATOM 235 H4* DG3 8 -8.730 -1.777 5.998 ATOM 236 O4* DG3 8 -6.820 -1.724 5.172 ATOM 237 C1* DG3 8 -6.307 -2.874 4.469 ATOM 238 H1* DG3 8 -6.876 -3.024 3.548 ATOM 239 N9 DG3 8 -4.942 -2.600 4.047 ATOM 240 C8 DG3 8 -3.781 -2.636 4.805 ATOM 241 H8 DG3 8 -3.788 -2.932 5.843 ATOM 242 N7 DG3 8 -2.714 -2.287 4.117 ATOM 243 C5 DG3 8 -3.185 -2.008 2.838 ATOM 244 C6 DG3 8 -2.497 -1.616 1.661 ATOM 245 O6 DG3 8 -1.271 -1.403 1.514 ATOM 246 N1 DG3 8 -3.365 -1.479 0.564 ATOM 247 H1 DG3 8 -2.902 -1.280 -0.346 ATOM 248 C2 DG3 8 -4.732 -1.680 0.606 ATOM 249 N2 DG3 8 -5.428 -1.485 -0.527 ATOM 250 1H2 DG3 8 -4.992 -1.441 -1.467 ATOM 251 2H2 DG3 8 -6.410 -1.727 -0.485 ATOM 252 N3 DG3 8 -5.383 -2.034 1.721 ATOM 253 C4 DG3 8 -4.569 -2.191 2.776 ATOM 254 C3* DG3 8 -7.762 -3.706 6.145 ATOM 255 H3* DG3 8 -7.825 -4.161 7.139 ATOM 256 C2* DG3 8 -6.452 -4.045 5.436 ATOM 257 1H2* DG3 8 -5.643 -4.040 6.170 ATOM 258 2H2* DG3 8 -6.480 -5.010 4.924 ATOM 259 O3* DG3 8 -8.917 -4.062 5.354 ATOM 260 H3T DG3 8 -8.929 -5.031 5.277 TER ATOM 261 K+ K+ 9 0.181 0.351 -0.204 TER END REMARK 3AA+1SS QMopt geometry ATOM 1 H5T DG5 1 -9.128 1.149 -4.594 ATOM 2 O5* DG5 1 -8.337 1.097 -5.156 ATOM 3 C5* DG5 1 -8.527 2.010 -6.253 ATOM 4 1H5* DG5 1 -8.790 3.008 -5.882 ATOM 5 2H5* DG5 1 -9.328 1.659 -6.919 ATOM 6 C4* DG5 1 -7.245 2.121 -7.061 ATOM 7 H4* DG5 1 -7.440 2.768 -7.921 ATOM 8 O4* DG5 1 -6.196 2.754 -6.261 ATOM 9 C1* DG5 1 -5.122 1.822 -6.071 ATOM 10 H1* DG5 1 -4.280 2.073 -6.720 ATOM 11 N9 DG5 1 -4.606 1.942 -4.714 ATOM 12 C8 DG5 1 -5.286 1.876 -3.507 ATOM 13 H8 DG5 1 -6.366 1.835 -3.473 ATOM 14 N7 DG5 1 -4.468 1.883 -2.471 ATOM 15 C5 DG5 1 -3.190 1.934 -3.019 ATOM 16 C6 DG5 1 -1.909 1.858 -2.416 ATOM 17 O6 DG5 1 -1.632 1.760 -1.196 ATOM 18 N1 DG5 1 -0.872 1.879 -3.367 ATOM 19 H1 DG5 1 0.089 1.813 -2.974 ATOM 20 C2 DG5 1 -1.050 1.949 -4.738 ATOM 21 N2 DG5 1 0.039 1.977 -5.527 ATOM 22 1H2 DG5 1 0.998 1.805 -5.173 ATOM 23 2H2 DG5 1 -0.135 1.785 -6.514 ATOM 24 N3 DG5 1 -2.258 2.008 -5.306 ATOM 25 C4 DG5 1 -3.259 1.974 -4.415 ATOM 26 C3* DG5 1 -6.643 0.791 -7.540 ATOM 27 H3* DG5 1 -7.394 0.019 -7.723 ATOM 28 C2* DG5 1 -5.690 0.447 -6.402 ATOM 29 1H2* DG5 1 -6.280 0.074 -5.561 ATOM 30 2H2* DG5 1 -4.925 -0.273 -6.684 ATOM 31 O3* DG5 1 -5.945 1.095 -8.780 ATOM 32 P DG3 2 -4.854 0.012 -9.447 ATOM 33 O1P DG3 2 -5.184 -1.405 -9.005 ATOM 34 O2P DG3 2 -4.738 0.439 -10.905 ATOM 35 O5* DG3 2 -3.433 0.386 -8.645 ATOM 36 C5* DG3 2 -2.647 1.531 -9.056 ATOM 37 1H5* DG3 2 -2.595 2.223 -8.210 ATOM 38 2H5* DG3 2 -3.124 2.019 -9.912 ATOM 39 C4* DG3 2 -1.236 1.121 -9.458 ATOM 40 H4* DG3 2 -0.759 1.981 -9.938 ATOM 41 O4* DG3 2 -0.410 0.786 -8.301 ATOM 42 C1* DG3 2 -0.186 -0.637 -8.232 ATOM 43 H1* DG3 2 0.886 -0.823 -8.303 ATOM 44 N9 DG3 2 -0.581 -1.110 -6.907 ATOM 45 C8 DG3 2 -1.867 -1.107 -6.383 ATOM 46 H8 DG3 2 -2.718 -0.876 -7.008 ATOM 47 N7 DG3 2 -1.887 -1.347 -5.089 ATOM 48 C5 DG3 2 -0.551 -1.505 -4.731 ATOM 49 C6 DG3 2 0.044 -1.658 -3.458 ATOM 50 O6 DG3 2 -0.525 -1.727 -2.342 ATOM 51 N1 DG3 2 1.446 -1.707 -3.531 ATOM 52 H1 DG3 2 1.936 -1.818 -2.618 ATOM 53 C2 DG3 2 2.178 -1.619 -4.699 ATOM 54 N2 DG3 2 3.512 -1.766 -4.608 ATOM 55 1H2 DG3 2 4.037 -1.762 -3.712 ATOM 56 2H2 DG3 2 4.031 -1.622 -5.463 ATOM 57 N3 DG3 2 1.618 -1.424 -5.898 ATOM 58 C4 DG3 2 0.278 -1.355 -5.847 ATOM 59 C3* DG3 2 -1.166 -0.106 -10.367 ATOM 60 H3* DG3 2 -2.073 -0.212 -10.970 ATOM 61 C2* DG3 2 -0.988 -1.262 -9.378 ATOM 62 1H2* DG3 2 -1.968 -1.591 -9.026 ATOM 63 2H2* DG3 2 -0.464 -2.113 -9.820 ATOM 64 O3* DG3 2 -0.009 0.067 -11.214 ATOM 65 H3T DG3 2 0.078 -0.737 -11.752 TER ATOM 66 H5T DG5 3 4.831 0.685 -9.449 ATOM 67 O5* DG5 3 5.376 0.626 -8.648 ATOM 68 C5* DG5 3 6.542 1.446 -8.860 ATOM 69 1H5* DG5 3 6.248 2.468 -9.130 ATOM 70 2H5* DG5 3 7.167 1.034 -9.665 ATOM 71 C4* DG5 3 7.373 1.504 -7.589 ATOM 72 H4* DG5 3 8.277 2.083 -7.803 ATOM 73 O4* DG5 3 6.640 2.203 -6.534 ATOM 74 C1* DG5 3 6.388 1.293 -5.453 ATOM 75 H1* DG5 3 7.061 1.498 -4.618 ATOM 76 N9 DG5 3 5.049 1.518 -4.928 ATOM 77 C8 DG5 3 3.837 1.524 -5.603 ATOM 78 H8 DG5 3 3.796 1.462 -6.681 ATOM 79 N7 DG5 3 2.810 1.624 -4.781 ATOM 80 C5 DG5 3 3.365 1.665 -3.507 ATOM 81 C6 DG5 3 2.759 1.661 -2.226 ATOM 82 O6 DG5 3 1.537 1.651 -1.947 ATOM 83 N1 DG5 3 3.712 1.642 -1.191 ATOM 84 H1 DG5 3 3.319 1.582 -0.229 ATOM 85 C2 DG5 3 5.084 1.624 -1.372 ATOM 86 N2 DG5 3 5.874 1.642 -0.283 ATOM 87 1H2 DG5 3 5.509 1.573 0.681 ATOM 88 2H2 DG5 3 6.846 1.378 -0.446 ATOM 89 N3 DG5 3 5.654 1.609 -2.581 ATOM 90 C4 DG5 3 4.759 1.604 -3.580 ATOM 91 C3* DG5 3 7.757 0.145 -6.984 ATOM 92 H3* DG5 3 7.873 -0.641 -7.732 ATOM 93 C2* DG5 3 6.608 -0.104 -6.017 ATOM 94 1H2* DG5 3 5.735 -0.415 -6.597 ATOM 95 2H2* DG5 3 6.842 -0.842 -5.252 ATOM 96 O3* DG5 3 9.027 0.359 -6.305 ATOM 97 P DG3 4 9.603 -0.733 -5.174 ATOM 98 O1P DG3 4 9.045 -2.122 -5.452 ATOM 99 O2P DG3 4 11.091 -0.425 -5.070 ATOM 100 O5* DG3 4 8.833 -0.244 -3.772 ATOM 101 C5* DG3 4 9.338 0.883 -3.018 ATOM 102 1H5* DG3 4 8.550 1.642 -2.982 ATOM 103 2H5* DG3 4 10.230 1.288 -3.506 ATOM 104 C4* DG3 4 9.705 0.476 -1.597 ATOM 105 H4* DG3 4 10.250 1.306 -1.137 ATOM 106 O4* DG3 4 8.524 0.251 -0.767 ATOM 107 C1* DG3 4 8.335 -1.159 -0.526 ATOM 108 H1* DG3 4 8.380 -1.332 0.550 ATOM 109 N9 DG3 4 6.979 -1.534 -0.924 ATOM 110 C8 DG3 4 6.468 -1.580 -2.214 ATOM 111 H8 DG3 4 7.112 -1.443 -3.070 ATOM 112 N7 DG3 4 5.161 -1.745 -2.234 ATOM 113 C5 DG3 4 4.784 -1.799 -0.895 ATOM 114 C6 DG3 4 3.499 -1.858 -0.303 ATOM 115 O6 DG3 4 2.385 -1.906 -0.878 ATOM 116 N1 DG3 4 3.562 -1.833 1.100 ATOM 117 H1 DG3 4 2.643 -1.832 1.588 ATOM 118 C2 DG3 4 4.728 -1.745 1.838 ATOM 119 N2 DG3 4 4.619 -1.769 3.177 ATOM 120 1H2 DG3 4 3.724 -1.851 3.693 ATOM 121 2H2 DG3 4 5.471 -1.635 3.704 ATOM 122 N3 DG3 4 5.939 -1.647 1.277 ATOM 123 C4 DG3 4 5.899 -1.660 -0.064 ATOM 124 C3* DG3 4 10.513 -0.817 -1.497 ATOM 125 H3* DG3 4 11.111 -0.989 -2.399 ATOM 126 C2* DG3 4 9.436 -1.889 -1.303 ATOM 127 1H2* DG3 4 9.069 -2.214 -2.278 ATOM 128 2H2* DG3 4 9.807 -2.758 -0.755 ATOM 129 O3* DG3 4 11.367 -0.688 -0.339 ATOM 130 H3T DG3 4 11.850 -1.526 -0.240 TER ATOM 131 H5T DG5 5 -3.113 -0.151 8.974 ATOM 132 O5* DG5 5 -2.533 -0.901 9.237 ATOM 133 C5* DG5 5 -1.161 -0.585 8.959 ATOM 134 1H5* DG5 5 -0.821 0.266 9.565 ATOM 135 2H5* DG5 5 -1.015 -0.349 7.895 ATOM 136 C4* DG5 5 -0.332 -1.801 9.317 ATOM 137 H4* DG5 5 -0.628 -2.157 10.312 ATOM 138 O4* DG5 5 -0.591 -2.876 8.362 ATOM 139 C1* DG5 5 0.637 -3.405 7.884 ATOM 140 H1* DG5 5 0.505 -4.478 7.742 ATOM 141 N9 DG5 5 0.975 -2.818 6.548 ATOM 142 C8 DG5 5 2.245 -2.505 6.076 ATOM 143 H8 DG5 5 3.121 -2.564 6.702 ATOM 144 N7 DG5 5 2.253 -2.156 4.806 ATOM 145 C5 DG5 5 0.929 -2.247 4.407 ATOM 146 C6 DG5 5 0.348 -2.039 3.131 ATOM 147 O6 DG5 5 0.929 -1.728 2.065 ATOM 148 N1 DG5 5 -1.037 -2.240 3.143 ATOM 149 H1 DG5 5 -1.515 -2.119 2.225 ATOM 150 C2 DG5 5 -1.760 -2.643 4.249 ATOM 151 N2 DG5 5 -3.085 -2.834 4.088 ATOM 152 1H2 DG5 5 -3.619 -2.456 3.280 ATOM 153 2H2 DG5 5 -3.598 -3.046 4.934 ATOM 154 N3 DG5 5 -1.210 -2.885 5.441 ATOM 155 C4 DG5 5 0.116 -2.667 5.467 ATOM 156 C3* DG5 5 1.187 -1.603 9.294 ATOM 157 H3* DG5 5 1.464 -0.883 8.513 ATOM 158 C2* DG5 5 1.675 -3.012 8.925 ATOM 159 1H2* DG5 5 2.712 -3.051 8.601 ATOM 160 2H2* DG5 5 1.561 -3.671 9.790 ATOM 161 O3* DG5 5 1.629 -1.115 10.565 ATOM 162 P DG3 6 3.232 -0.608 10.694 ATOM 163 O1P DG3 6 3.291 0.076 12.049 ATOM 164 O2P DG3 6 4.165 -1.744 10.290 ATOM 165 O5* DG3 6 3.287 0.586 9.532 ATOM 166 C5* DG3 6 3.863 0.304 8.232 ATOM 167 1H5* DG3 6 3.247 0.805 7.482 ATOM 168 2H5* DG3 6 3.870 -0.771 8.044 ATOM 169 C4* DG3 6 5.301 0.813 8.150 ATOM 170 H4* DG3 6 5.947 0.254 8.833 ATOM 171 O4* DG3 6 5.780 0.571 6.791 ATOM 172 C1* DG3 6 5.847 1.817 6.073 ATOM 173 H1* DG3 6 6.896 2.038 5.858 ATOM 174 N9 DG3 6 5.207 1.686 4.764 ATOM 175 C8 DG3 6 5.884 1.695 3.551 ATOM 176 H8 DG3 6 6.961 1.780 3.515 ATOM 177 N7 DG3 6 5.081 1.605 2.513 ATOM 178 C5 DG3 6 3.807 1.519 3.059 ATOM 179 C6 DG3 6 2.546 1.383 2.424 ATOM 180 O6 DG3 6 2.300 1.339 1.197 ATOM 181 N1 DG3 6 1.494 1.303 3.350 ATOM 182 H1 DG3 6 0.540 1.260 2.935 ATOM 183 C2 DG3 6 1.646 1.352 4.719 ATOM 184 N2 DG3 6 0.535 1.275 5.474 ATOM 185 1H2 DG3 6 -0.398 1.009 5.108 ATOM 186 2H2 DG3 6 0.671 1.298 6.476 ATOM 187 N3 DG3 6 2.830 1.497 5.319 ATOM 188 C4 DG3 6 3.859 1.565 4.456 ATOM 189 C3* DG3 6 5.434 2.315 8.375 ATOM 190 H3* DG3 6 4.704 2.680 9.103 ATOM 191 C2* DG3 6 5.204 2.879 6.972 ATOM 192 1H2* DG3 6 4.132 2.944 6.769 ATOM 193 2H2* DG3 6 5.657 3.863 6.830 ATOM 194 O3* DG3 6 6.779 2.555 8.845 ATOM 195 H3T DG3 6 6.883 3.516 8.950 TER ATOM 196 H5T DG5 7 -4.204 1.669 7.751 ATOM 197 O5* DG5 7 -4.430 0.959 8.380 ATOM 198 C5* DG5 7 -5.824 1.147 8.702 ATOM 199 1H5* DG5 7 -5.953 2.122 9.184 ATOM 200 2H5* DG5 7 -6.089 0.362 9.414 ATOM 201 C4* DG5 7 -6.724 1.074 7.448 ATOM 202 H4* DG5 7 -7.611 1.691 7.612 ATOM 203 O4* DG5 7 -5.998 1.631 6.311 ATOM 204 C1* DG5 7 -5.729 0.568 5.359 ATOM 205 H1* DG5 7 -6.383 0.691 4.496 ATOM 206 N9 DG5 7 -4.385 0.694 4.832 ATOM 207 C8 DG5 7 -3.163 0.457 5.448 ATOM 208 H8 DG5 7 -3.097 0.120 6.471 ATOM 209 N7 DG5 7 -2.144 0.671 4.643 ATOM 210 C5 DG5 7 -2.713 1.051 3.432 ATOM 211 C6 DG5 7 -2.122 1.339 2.178 ATOM 212 O6 DG5 7 -0.902 1.382 1.896 ATOM 213 N1 DG5 7 -3.085 1.575 1.181 ATOM 214 H1 DG5 7 -2.697 1.719 0.224 ATOM 215 C2 DG5 7 -4.454 1.563 1.382 ATOM 216 N2 DG5 7 -5.260 1.807 0.331 ATOM 217 1H2 DG5 7 -4.913 1.811 -0.645 ATOM 218 2H2 DG5 7 -6.237 1.557 0.480 ATOM 219 N3 DG5 7 -5.007 1.345 2.580 ATOM 220 C4 DG5 7 -4.104 1.071 3.530 ATOM 221 C3* DG5 7 -7.156 -0.327 7.000 ATOM 222 H3* DG5 7 -7.314 -1.014 7.835 ATOM 223 C2* DG5 7 -6.007 -0.737 6.088 ATOM 224 1H2* DG5 7 -5.154 -1.028 6.709 ATOM 225 2H2* DG5 7 -6.270 -1.553 5.414 ATOM 226 O3* DG5 7 -8.418 -0.133 6.302 ATOM 227 P DG3 8 -9.006 -1.138 5.101 ATOM 228 O1P DG3 8 -10.498 -0.841 5.062 ATOM 229 O2P DG3 8 -8.430 -2.541 5.232 ATOM 230 O5* DG3 8 -8.280 -0.514 3.727 ATOM 231 C5* DG3 8 -8.774 0.717 3.145 ATOM 232 1H5* DG3 8 -7.976 1.463 3.204 ATOM 233 2H5* DG3 8 -9.650 1.065 3.701 ATOM 234 C4* DG3 8 -9.172 0.520 1.688 ATOM 235 H4* DG3 8 -9.695 1.423 1.358 ATOM 236 O4* DG3 8 -8.012 0.374 0.812 ATOM 237 C1* DG3 8 -7.880 -0.993 0.374 ATOM 238 H1* DG3 8 -7.943 -1.014 -0.714 ATOM 239 N9 DG3 8 -6.534 -1.465 0.694 ATOM 240 C8 DG3 8 -6.006 -1.683 1.960 ATOM 241 H8 DG3 8 -6.633 -1.636 2.840 ATOM 242 N7 DG3 8 -4.706 -1.886 1.936 ATOM 243 C5 DG3 8 -4.348 -1.788 0.595 ATOM 244 C6 DG3 8 -3.074 -1.803 -0.021 ATOM 245 O6 DG3 8 -1.951 -1.923 0.522 ATOM 246 N1 DG3 8 -3.160 -1.632 -1.412 ATOM 247 H1 DG3 8 -2.249 -1.665 -1.916 ATOM 248 C2 DG3 8 -4.336 -1.463 -2.116 ATOM 249 N2 DG3 8 -4.253 -1.405 -3.456 ATOM 250 1H2 DG3 8 -3.361 -1.385 -3.987 ATOM 251 2H2 DG3 8 -5.118 -1.237 -3.951 ATOM 252 N3 DG3 8 -5.534 -1.375 -1.527 ATOM 253 C4 DG3 8 -5.472 -1.526 -0.194 ATOM 254 C3* DG3 8 -10.029 -0.718 1.430 ATOM 255 H3* DG3 8 -10.614 -0.995 2.313 ATOM 256 C2* DG3 8 -8.995 -1.787 1.063 ATOM 257 1H2* DG3 8 -8.623 -2.260 1.974 ATOM 258 2H2* DG3 8 -9.407 -2.557 0.406 ATOM 259 O3* DG3 8 -10.900 -0.400 0.322 ATOM 260 H3T DG3 8 -11.417 -1.199 0.121 TER ATOM 261 K+ K+ 9 0.260 -0.143 -0.135 TER END REMARK AS QMopt geometry ATOM 1 H5T DG5 1 -7.760 1.307 6.070 ATOM 2 O5* DG5 1 -7.784 0.487 5.550 ATOM 3 C5* DG5 1 -9.175 0.155 5.362 ATOM 4 1H5* DG5 1 -9.687 0.953 4.810 ATOM 5 2H5* DG5 1 -9.674 0.020 6.332 ATOM 6 C4* DG5 1 -9.306 -1.139 4.580 ATOM 7 H4* DG5 1 -10.370 -1.381 4.507 ATOM 8 O4* DG5 1 -8.807 -0.967 3.212 ATOM 9 C1* DG5 1 -7.666 -1.802 3.008 ATOM 10 H1* DG5 1 -7.921 -2.642 2.356 ATOM 11 N9 DG5 1 -6.642 -1.033 2.300 ATOM 12 C8 DG5 1 -6.312 0.299 2.478 ATOM 13 H8 DG5 1 -6.899 0.938 3.121 ATOM 14 N7 DG5 1 -5.244 0.647 1.787 ATOM 15 C5 DG5 1 -4.836 -0.512 1.141 ATOM 16 C6 DG5 1 -3.709 -0.777 0.324 ATOM 17 O6 DG5 1 -2.800 0.014 -0.019 ATOM 18 N1 DG5 1 -3.659 -2.120 -0.091 ATOM 19 H1 DG5 1 -2.846 -2.365 -0.694 ATOM 20 C2 DG5 1 -4.571 -3.097 0.264 ATOM 21 N2 DG5 1 -4.383 -4.343 -0.207 ATOM 22 1H2 DG5 1 -3.562 -4.615 -0.776 ATOM 23 2H2 DG5 1 -4.903 -5.085 0.256 ATOM 24 N3 DG5 1 -5.627 -2.849 1.044 ATOM 25 C4 DG5 1 -5.695 -1.571 1.451 ATOM 26 C3* DG5 1 -8.537 -2.340 5.147 ATOM 27 H3* DG5 1 -8.412 -2.291 6.231 ATOM 28 C2* DG5 1 -7.216 -2.257 4.395 ATOM 29 1H2* DG5 1 -6.602 -1.478 4.851 ATOM 30 2H2* DG5 1 -6.682 -3.205 4.384 ATOM 31 O3* DG5 1 -9.313 -3.513 4.796 ATOM 32 P DG3 2 -8.698 -5.067 4.947 ATOM 33 O1P DG3 2 -9.926 -5.932 5.199 ATOM 34 O2P DG3 2 -7.473 -5.064 5.855 ATOM 35 O5* DG3 2 -8.241 -5.402 3.375 ATOM 36 C5* DG3 2 -6.853 -5.409 2.967 ATOM 37 1H5* DG3 2 -6.207 -5.126 3.802 ATOM 38 2H5* DG3 2 -6.719 -4.691 2.154 ATOM 39 C4* DG3 2 -6.508 -6.816 2.487 ATOM 40 H4* DG3 2 -7.321 -7.215 1.875 ATOM 41 O4* DG3 2 -5.311 -6.760 1.646 ATOM 42 C1* DG3 2 -4.211 -7.393 2.336 ATOM 43 H1* DG3 2 -4.010 -8.363 1.872 ATOM 44 N9 DG3 2 -3.008 -6.598 2.125 ATOM 45 C8 DG3 2 -1.953 -6.969 1.302 ATOM 46 H8 DG3 2 -1.907 -7.958 0.866 ATOM 47 N7 DG3 2 -1.059 -6.018 1.153 ATOM 48 C5 DG3 2 -1.549 -4.952 1.898 ATOM 49 C6 DG3 2 -1.072 -3.622 2.014 ATOM 50 O6 DG3 2 -0.059 -3.112 1.483 ATOM 51 N1 DG3 2 -1.904 -2.832 2.825 ATOM 52 H1 DG3 2 -1.597 -1.845 2.954 ATOM 53 C2 DG3 2 -3.050 -3.281 3.452 ATOM 54 N2 DG3 2 -3.695 -2.420 4.257 ATOM 55 1H2 DG3 2 -3.495 -1.402 4.311 ATOM 56 2H2 DG3 2 -4.552 -2.758 4.671 ATOM 57 N3 DG3 2 -3.525 -4.522 3.308 ATOM 58 C4 DG3 2 -2.758 -5.291 2.517 ATOM 59 C3* DG3 2 -6.162 -7.757 3.637 ATOM 60 H3* DG3 2 -6.716 -7.500 4.547 ATOM 61 C2* DG3 2 -4.654 -7.540 3.791 ATOM 62 1H2* DG3 2 -4.460 -6.613 4.337 ATOM 63 2H2* DG3 2 -4.153 -8.370 4.293 ATOM 64 O3* DG3 2 -6.476 -9.100 3.211 ATOM 65 H3T DG3 2 -6.210 -9.704 3.926 TER ATOM 66 H5T DG5 3 3.087 9.386 0.344 ATOM 67 O5* DG5 3 3.598 8.646 -0.017 ATOM 68 C5* DG5 3 4.992 8.961 0.188 ATOM 69 1H5* DG5 3 5.210 9.041 1.261 ATOM 70 2H5* DG5 3 5.249 9.911 -0.296 ATOM 71 C4* DG5 3 5.864 7.868 -0.404 ATOM 72 H4* DG5 3 6.910 8.168 -0.284 ATOM 73 O4* DG5 3 5.674 6.616 0.328 ATOM 74 C1* DG5 3 5.164 5.623 -0.569 ATOM 75 H1* DG5 3 5.964 4.948 -0.888 ATOM 76 N9 DG5 3 4.216 4.787 0.155 ATOM 77 C8 DG5 3 3.264 5.156 1.091 ATOM 78 H8 DG5 3 3.152 6.185 1.399 ATOM 79 N7 DG5 3 2.576 4.122 1.539 ATOM 80 C5 DG5 3 3.088 3.023 0.858 ATOM 81 C6 DG5 3 2.740 1.650 0.898 ATOM 82 O6 DG5 3 1.835 1.096 1.567 ATOM 83 N1 DG5 3 3.547 0.872 0.047 ATOM 84 H1 DG5 3 3.333 -0.147 0.046 ATOM 85 C2 DG5 3 4.562 1.364 -0.754 ATOM 86 N2 DG5 3 5.259 0.494 -1.499 ATOM 87 1H2 DG5 3 5.109 -0.533 -1.507 ATOM 88 2H2 DG5 3 5.957 0.891 -2.115 ATOM 89 N3 DG5 3 4.872 2.664 -0.814 ATOM 90 C4 DG5 3 4.116 3.420 -0.002 ATOM 91 C3* DG5 3 5.588 7.523 -1.873 ATOM 92 H3* DG5 3 5.239 8.376 -2.460 ATOM 93 C2* DG5 3 4.578 6.387 -1.752 ATOM 94 1H2* DG5 3 3.597 6.789 -1.492 ATOM 95 2H2* DG5 3 4.521 5.783 -2.656 ATOM 96 O3* DG5 3 6.838 7.017 -2.417 ATOM 97 P DG3 4 7.065 6.946 -4.075 ATOM 98 O1P DG3 4 8.493 6.439 -4.227 ATOM 99 O2P DG3 4 6.558 8.230 -4.721 ATOM 100 O5* DG3 4 5.978 5.780 -4.562 ATOM 101 C5* DG3 4 6.175 4.399 -4.165 ATOM 102 1H5* DG3 4 5.179 3.977 -4.011 ATOM 103 2H5* DG3 4 6.738 4.342 -3.229 ATOM 104 C4* DG3 4 6.892 3.580 -5.246 ATOM 105 H4* DG3 4 7.971 3.742 -5.217 ATOM 106 O4* DG3 4 6.657 2.162 -4.954 ATOM 107 C1* DG3 4 5.693 1.631 -5.886 ATOM 108 H1* DG3 4 6.190 0.872 -6.497 ATOM 109 N9 DG3 4 4.632 0.915 -5.174 ATOM 110 C8 DG3 4 4.493 -0.466 -5.136 ATOM 111 H8 DG3 4 5.170 -1.113 -5.678 ATOM 112 N7 DG3 4 3.468 -0.860 -4.412 ATOM 113 C5 DG3 4 2.900 0.312 -3.932 ATOM 114 C6 DG3 4 1.833 0.510 -3.018 ATOM 115 O6 DG3 4 1.117 -0.355 -2.464 ATOM 116 N1 DG3 4 1.620 1.869 -2.735 ATOM 117 H1 DG3 4 0.827 2.074 -2.088 ATOM 118 C2 DG3 4 2.329 2.909 -3.300 ATOM 119 N2 DG3 4 1.945 4.164 -3.007 ATOM 120 1H2 DG3 4 1.354 4.413 -2.188 ATOM 121 2H2 DG3 4 2.530 4.895 -3.391 ATOM 122 N3 DG3 4 3.350 2.723 -4.140 ATOM 123 C4 DG3 4 3.603 1.428 -4.396 ATOM 124 C3* DG3 4 6.353 3.796 -6.657 ATOM 125 H3* DG3 4 6.041 4.831 -6.817 ATOM 126 C2* DG3 4 5.187 2.810 -6.723 ATOM 127 1H2* DG3 4 4.304 3.250 -6.254 ATOM 128 2H2* DG3 4 4.942 2.509 -7.744 ATOM 129 O3* DG3 4 7.417 3.441 -7.569 ATOM 130 H3T DG3 4 7.071 3.549 -8.472 TER ATOM 131 H5T DG5 5 7.868 -2.569 -5.592 ATOM 132 O5* DG5 5 7.342 -3.355 -5.374 ATOM 133 C5* DG5 5 8.256 -4.468 -5.291 ATOM 134 1H5* DG5 5 9.076 -4.238 -4.600 ATOM 135 2H5* DG5 5 8.681 -4.695 -6.279 ATOM 136 C4* DG5 5 7.531 -5.703 -4.786 ATOM 137 H4* DG5 5 8.241 -6.535 -4.791 ATOM 138 O4* DG5 5 7.097 -5.513 -3.400 ATOM 139 C1* DG5 5 5.668 -5.509 -3.339 ATOM 140 H1* DG5 5 5.308 -6.427 -2.867 ATOM 141 N9 DG5 5 5.233 -4.415 -2.472 ATOM 142 C8 DG5 5 5.725 -3.121 -2.427 ATOM 143 H8 DG5 5 6.585 -2.831 -3.013 ATOM 144 N7 DG5 5 5.025 -2.348 -1.620 ATOM 145 C5 DG5 5 4.011 -3.160 -1.126 ATOM 146 C6 DG5 5 2.911 -2.868 -0.282 ATOM 147 O6 DG5 5 2.618 -1.776 0.258 ATOM 148 N1 DG5 5 2.077 -3.988 -0.094 ATOM 149 H1 DG5 5 1.237 -3.817 0.496 ATOM 150 C2 DG5 5 2.274 -5.231 -0.668 ATOM 151 N2 DG5 5 1.376 -6.201 -0.409 ATOM 152 1H2 DG5 5 0.506 -6.035 0.125 ATOM 153 2H2 DG5 5 1.397 -7.004 -1.033 ATOM 154 N3 DG5 5 3.319 -5.508 -1.453 ATOM 155 C4 DG5 5 4.123 -4.452 -1.652 ATOM 156 C3* DG5 5 6.264 -6.097 -5.556 ATOM 157 H3* DG5 5 6.299 -5.812 -6.611 ATOM 158 C2* DG5 5 5.179 -5.366 -4.779 ATOM 159 1H2* DG5 5 5.190 -4.312 -5.066 ATOM 160 2H2* DG5 5 4.192 -5.796 -4.945 ATOM 161 O3* DG5 5 6.160 -7.539 -5.440 ATOM 162 P DG3 6 4.775 -8.380 -5.878 ATOM 163 O1P DG3 6 5.290 -9.731 -6.354 ATOM 164 O2P DG3 6 3.859 -7.490 -6.711 ATOM 165 O5* DG3 6 4.080 -8.680 -4.388 ATOM 166 C5* DG3 6 2.942 -7.928 -3.903 ATOM 167 1H5* DG3 6 2.653 -7.162 -4.626 ATOM 168 2H5* DG3 6 3.210 -7.446 -2.960 ATOM 169 C4* DG3 6 1.795 -8.910 -3.680 ATOM 170 H4* DG3 6 2.171 -9.821 -3.209 ATOM 171 O4* DG3 6 0.815 -8.314 -2.771 ATOM 172 C1* DG3 6 -0.402 -8.035 -3.497 ATOM 173 H1* DG3 6 -1.162 -8.770 -3.218 ATOM 174 N9 DG3 6 -0.920 -6.746 -3.063 ATOM 175 C8 DG3 6 -2.058 -6.570 -2.286 ATOM 176 H8 DG3 6 -2.705 -7.404 -2.049 ATOM 177 N7 DG3 6 -2.240 -5.322 -1.917 ATOM 178 C5 DG3 6 -1.163 -4.633 -2.459 ATOM 179 C6 DG3 6 -0.769 -3.280 -2.302 ATOM 180 O6 DG3 6 -1.344 -2.377 -1.651 ATOM 181 N1 DG3 6 0.431 -2.999 -2.974 ATOM 182 H1 DG3 6 0.777 -2.020 -2.887 ATOM 183 C2 DG3 6 1.153 -3.912 -3.716 ATOM 184 N2 DG3 6 2.260 -3.474 -4.337 ATOM 185 1H2 DG3 6 2.642 -2.512 -4.277 ATOM 186 2H2 DG3 6 2.768 -4.157 -4.879 ATOM 187 N3 DG3 6 0.801 -5.196 -3.840 ATOM 188 C4 DG3 6 -0.330 -5.496 -3.182 ATOM 189 C3* DG3 6 1.034 -9.222 -4.966 ATOM 190 H3* DG3 6 1.690 -9.174 -5.841 ATOM 191 C2* DG3 6 -0.039 -8.130 -4.978 ATOM 192 1H2* DG3 6 0.387 -7.184 -5.320 ATOM 193 2H2* DG3 6 -0.900 -8.387 -5.599 ATOM 194 O3* DG3 6 0.463 -10.540 -4.826 ATOM 195 H3T DG3 6 -0.070 -10.712 -5.621 TER ATOM 196 H5T DG5 7 1.315 12.206 1.669 ATOM 197 O5* DG5 7 0.444 11.799 1.805 ATOM 198 C5* DG5 7 0.436 10.540 1.114 ATOM 199 1H5* DG5 7 1.245 9.890 1.480 ATOM 200 2H5* DG5 7 0.549 10.679 0.032 ATOM 201 C4* DG5 7 -0.912 9.886 1.387 ATOM 202 H4* DG5 7 -1.722 10.591 1.179 ATOM 203 O4* DG5 7 -1.045 8.745 0.480 ATOM 204 C1* DG5 7 -1.259 7.575 1.282 ATOM 205 H1* DG5 7 -2.329 7.406 1.442 ATOM 206 N9 DG5 7 -0.788 6.412 0.549 ATOM 207 C8 DG5 7 0.267 6.277 -0.338 ATOM 208 H8 DG5 7 0.901 7.111 -0.600 ATOM 209 N7 DG5 7 0.356 5.054 -0.822 ATOM 210 C5 DG5 7 -0.678 4.345 -0.224 ATOM 211 C6 DG5 7 -1.078 2.989 -0.333 ATOM 212 O6 DG5 7 -0.544 2.070 -0.999 ATOM 213 N1 DG5 7 -2.219 2.709 0.441 ATOM 214 H1 DG5 7 -2.566 1.728 0.370 ATOM 215 C2 DG5 7 -2.878 3.621 1.248 ATOM 216 N2 DG5 7 -3.955 3.204 1.930 ATOM 217 1H2 DG5 7 -4.350 2.246 1.863 ATOM 218 2H2 DG5 7 -4.322 3.838 2.633 ATOM 219 N3 DG5 7 -2.483 4.892 1.372 ATOM 220 C4 DG5 7 -1.406 5.179 0.627 ATOM 221 C3* DG5 7 -1.044 9.312 2.805 ATOM 222 H3* DG5 7 -0.482 9.884 3.548 ATOM 223 C2* DG5 7 -0.564 7.873 2.604 ATOM 224 1H2* DG5 7 0.522 7.835 2.483 ATOM 225 2H2* DG5 7 -0.873 7.218 3.417 ATOM 226 O3* DG5 7 -2.458 9.312 3.130 ATOM 227 P DG3 8 -2.960 9.147 4.721 ATOM 228 O1P DG3 8 -4.476 9.241 4.635 ATOM 229 O2P DG3 8 -2.112 10.034 5.621 ATOM 230 O5* DG3 8 -2.492 7.594 5.110 ATOM 231 C5* DG3 8 -3.157 6.461 4.496 ATOM 232 1H5* DG3 8 -2.418 5.658 4.438 ATOM 233 2H5* DG3 8 -3.487 6.706 3.482 ATOM 234 C4* DG3 8 -4.349 5.969 5.325 ATOM 235 H4* DG3 8 -5.232 6.591 5.163 ATOM 236 O4* DG3 8 -4.675 4.611 4.868 ATOM 237 C1* DG3 8 -4.293 3.661 5.888 ATOM 238 H1* DG3 8 -5.201 3.247 6.337 ATOM 239 N9 DG3 8 -3.605 2.526 5.281 ATOM 240 C8 DG3 8 -4.121 1.239 5.198 ATOM 241 H8 DG3 8 -5.078 0.987 5.633 ATOM 242 N7 DG3 8 -3.322 0.408 4.566 ATOM 243 C5 DG3 8 -2.226 1.178 4.197 ATOM 244 C6 DG3 8 -1.103 0.848 3.397 ATOM 245 O6 DG3 8 -0.827 -0.251 2.866 ATOM 246 N1 DG3 8 -0.250 1.948 3.203 ATOM 247 H1 DG3 8 0.596 1.760 2.622 ATOM 248 C2 DG3 8 -0.457 3.207 3.729 ATOM 249 N2 DG3 8 0.483 4.143 3.502 ATOM 250 1H2 DG3 8 1.229 4.057 2.782 ATOM 251 2H2 DG3 8 0.265 5.071 3.838 ATOM 252 N3 DG3 8 -1.527 3.524 4.463 ATOM 253 C4 DG3 8 -2.375 2.497 4.639 ATOM 254 C3* DG3 8 -4.049 5.836 6.815 ATOM 255 H3* DG3 8 -3.362 6.613 7.161 ATOM 256 C2* DG3 8 -3.453 4.432 6.906 ATOM 257 1H2* DG3 8 -2.406 4.448 6.592 ATOM 258 2H2* DG3 8 -3.525 4.001 7.906 ATOM 259 O3* DG3 8 -5.313 5.931 7.509 ATOM 260 H3T DG3 8 -5.132 5.810 8.457 TER ATOM 261 K+ K+ 9 -0.012 -0.583 0.125 TER END REMARK SA-aaaa QMopt geometry ATOM 1 H5T DG5 1 7.597 0.245 -2.065 ATOM 2 O5* DG5 1 8.525 -0.119 -2.062 ATOM 3 C5* DG5 1 9.324 0.666 -2.954 ATOM 4 1H5* DG5 1 8.962 0.581 -3.988 ATOM 5 2H5* DG5 1 10.340 0.259 -2.909 ATOM 6 C4* DG5 1 9.376 2.144 -2.581 ATOM 7 H4* DG5 1 10.141 2.643 -3.185 ATOM 8 O4* DG5 1 8.087 2.769 -2.896 ATOM 9 C1* DG5 1 7.517 3.326 -1.704 ATOM 10 H1* DG5 1 7.668 4.409 -1.680 ATOM 11 N9 DG5 1 6.071 3.137 -1.752 ATOM 12 C8 DG5 1 5.129 4.154 -1.743 ATOM 13 H8 DG5 1 5.426 5.190 -1.661 ATOM 14 N7 DG5 1 3.894 3.704 -1.819 ATOM 15 C5 DG5 1 4.022 2.323 -1.888 ATOM 16 C6 DG5 1 3.030 1.313 -1.963 ATOM 17 O6 DG5 1 1.787 1.456 -2.007 ATOM 18 N1 DG5 1 3.586 0.022 -1.979 ATOM 19 H1 DG5 1 2.899 -0.759 -2.029 ATOM 20 C2 DG5 1 4.936 -0.257 -1.964 ATOM 21 N2 DG5 1 5.317 -1.539 -2.054 ATOM 22 1H2 DG5 1 4.666 -2.344 -1.958 ATOM 23 2H2 DG5 1 6.306 -1.725 -1.939 ATOM 24 N3 DG5 1 5.871 0.701 -1.895 ATOM 25 C4 DG5 1 5.367 1.949 -1.846 ATOM 26 C3* DG5 1 9.619 2.415 -1.091 ATOM 27 H3* DG5 1 10.145 1.597 -0.594 ATOM 28 C2* DG5 1 8.214 2.632 -0.537 ATOM 29 1H2* DG5 1 8.217 3.255 0.354 ATOM 30 2H2* DG5 1 7.744 1.668 -0.332 ATOM 31 O3* DG5 1 10.418 3.627 -1.006 ATOM 32 P DG3 2 10.967 4.125 0.495 ATOM 33 O1P DG3 2 12.045 5.156 0.183 ATOM 34 O2P DG3 2 11.195 2.919 1.395 ATOM 35 O5* DG3 2 9.629 4.892 1.136 ATOM 36 C5* DG3 2 9.196 6.110 0.491 ATOM 37 1H5* DG3 2 9.971 6.879 0.587 ATOM 38 2H5* DG3 2 9.012 5.929 -0.574 ATOM 39 C4* DG3 2 7.927 6.597 1.159 ATOM 40 H4* DG3 2 7.687 7.591 0.764 ATOM 41 O4* DG3 2 6.827 5.692 0.843 ATOM 42 C1* DG3 2 6.100 5.439 2.062 ATOM 43 H1* DG3 2 5.325 6.199 2.207 ATOM 44 N9 DG3 2 5.396 4.176 1.932 ATOM 45 C8 DG3 2 5.926 2.894 1.950 ATOM 46 H8 DG3 2 6.974 2.711 2.130 ATOM 47 N7 DG3 2 5.015 1.966 1.743 ATOM 48 C5 DG3 2 3.822 2.661 1.589 ATOM 49 C6 DG3 2 2.500 2.190 1.385 ATOM 50 O6 DG3 2 2.113 1.006 1.253 ATOM 51 N1 DG3 2 1.569 3.242 1.340 ATOM 52 H1 DG3 2 0.571 2.953 1.277 ATOM 53 C2 DG3 2 1.881 4.583 1.464 ATOM 54 N2 DG3 2 0.872 5.468 1.382 ATOM 55 1H2 DG3 2 1.120 6.434 1.556 ATOM 56 2H2 DG3 2 -0.125 5.212 1.484 ATOM 57 N3 DG3 2 3.132 5.027 1.633 ATOM 58 C4 DG3 2 4.036 4.037 1.698 ATOM 59 C3* DG3 2 8.009 6.677 2.696 ATOM 60 H3* DG3 2 9.041 6.611 3.053 ATOM 61 C2* DG3 2 7.159 5.491 3.158 ATOM 62 1H2* DG3 2 6.736 5.631 4.155 ATOM 63 2H2* DG3 2 7.769 4.583 3.139 ATOM 64 O3* DG3 2 7.427 7.943 3.078 ATOM 65 H3T DG3 2 7.490 8.012 4.046 TER ATOM 66 H5T DG5 3 -0.245 7.597 -2.065 ATOM 67 O5* DG5 3 0.119 8.526 -2.062 ATOM 68 C5* DG5 3 -0.665 9.325 -2.954 ATOM 69 1H5* DG5 3 -0.580 8.963 -3.989 ATOM 70 2H5* DG5 3 -0.258 10.340 -2.910 ATOM 71 C4* DG5 3 -2.143 9.376 -2.582 ATOM 72 H4* DG5 3 -2.642 10.142 -3.186 ATOM 73 O4* DG5 3 -2.768 8.088 -2.898 ATOM 74 C1* DG5 3 -3.326 7.518 -1.706 ATOM 75 H1* DG5 3 -4.409 7.669 -1.684 ATOM 76 N9 DG5 3 -3.137 6.071 -1.754 ATOM 77 C8 DG5 3 -4.155 5.129 -1.747 ATOM 78 H8 DG5 3 -5.190 5.427 -1.666 ATOM 79 N7 DG5 3 -3.704 3.895 -1.823 ATOM 80 C5 DG5 3 -2.323 4.023 -1.890 ATOM 81 C6 DG5 3 -1.313 3.031 -1.964 ATOM 82 O6 DG5 3 -1.456 1.788 -2.008 ATOM 83 N1 DG5 3 -0.022 3.587 -1.977 ATOM 84 H1 DG5 3 0.759 2.900 -2.026 ATOM 85 C2 DG5 3 0.257 4.937 -1.962 ATOM 86 N2 DG5 3 1.540 5.318 -2.050 ATOM 87 1H2 DG5 3 2.343 4.666 -1.953 ATOM 88 2H2 DG5 3 1.725 6.306 -1.935 ATOM 89 N3 DG5 3 -0.702 5.871 -1.894 ATOM 90 C4 DG5 3 -1.950 5.368 -1.848 ATOM 91 C3* DG5 3 -2.415 9.620 -1.092 ATOM 92 H3* DG5 3 -1.598 10.145 -0.595 ATOM 93 C2* DG5 3 -2.633 8.215 -0.539 ATOM 94 1H2* DG5 3 -3.256 8.217 0.352 ATOM 95 2H2* DG5 3 -1.669 7.744 -0.334 ATOM 96 O3* DG5 3 -3.627 10.419 -1.008 ATOM 97 P DG3 4 -4.126 10.968 0.493 ATOM 98 O1P DG3 4 -5.156 12.045 0.180 ATOM 99 O2P DG3 4 -2.920 11.196 1.393 ATOM 100 O5* DG3 4 -4.893 9.629 1.134 ATOM 101 C5* DG3 4 -6.110 9.197 0.488 ATOM 102 1H5* DG3 4 -6.880 9.971 0.585 ATOM 103 2H5* DG3 4 -5.928 9.013 -0.576 ATOM 104 C4* DG3 4 -6.597 7.927 1.155 ATOM 105 H4* DG3 4 -7.591 7.687 0.760 ATOM 106 O4* DG3 4 -5.692 6.827 0.839 ATOM 107 C1* DG3 4 -5.439 6.099 2.059 ATOM 108 H1* DG3 4 -6.199 5.325 2.202 ATOM 109 N9 DG3 4 -4.176 5.396 1.928 ATOM 110 C8 DG3 4 -2.894 5.926 1.947 ATOM 111 H8 DG3 4 -2.711 6.974 2.127 ATOM 112 N7 DG3 4 -1.965 5.016 1.741 ATOM 113 C5 DG3 4 -2.660 3.822 1.587 ATOM 114 C6 DG3 4 -2.189 2.501 1.383 ATOM 115 O6 DG3 4 -1.005 2.113 1.253 ATOM 116 N1 DG3 4 -3.240 1.569 1.338 ATOM 117 H1 DG3 4 -2.952 0.570 1.275 ATOM 118 C2 DG3 4 -4.582 1.881 1.462 ATOM 119 N2 DG3 4 -5.467 0.872 1.379 ATOM 120 1H2 DG3 4 -6.433 1.120 1.552 ATOM 121 2H2 DG3 4 -5.211 -0.126 1.482 ATOM 122 N3 DG3 4 -5.026 3.132 1.630 ATOM 123 C4 DG3 4 -4.036 4.036 1.695 ATOM 124 C3* DG3 4 -6.678 8.008 2.693 ATOM 125 H3* DG3 4 -6.612 9.040 3.050 ATOM 126 C2* DG3 4 -5.492 7.158 3.155 ATOM 127 1H2* DG3 4 -5.632 6.735 4.151 ATOM 128 2H2* DG3 4 -4.584 7.768 3.136 ATOM 129 O3* DG3 4 -7.944 7.426 3.074 ATOM 130 H3T DG3 4 -8.013 7.488 4.042 TER ATOM 131 H5T DG5 5 -7.597 -0.246 -2.064 ATOM 132 O5* DG5 5 -8.525 0.119 -2.061 ATOM 133 C5* DG5 5 -9.325 -0.666 -2.953 ATOM 134 1H5* DG5 5 -8.963 -0.581 -3.987 ATOM 135 2H5* DG5 5 -10.340 -0.259 -2.908 ATOM 136 C4* DG5 5 -9.376 -2.144 -2.581 ATOM 137 H4* DG5 5 -10.142 -2.642 -3.184 ATOM 138 O4* DG5 5 -8.088 -2.769 -2.897 ATOM 139 C1* DG5 5 -7.517 -3.326 -1.705 ATOM 140 H1* DG5 5 -7.668 -4.409 -1.682 ATOM 141 N9 DG5 5 -6.071 -3.137 -1.754 ATOM 142 C8 DG5 5 -5.129 -4.155 -1.746 ATOM 143 H8 DG5 5 -5.426 -5.190 -1.664 ATOM 144 N7 DG5 5 -3.894 -3.704 -1.822 ATOM 145 C5 DG5 5 -4.022 -2.323 -1.890 ATOM 146 C6 DG5 5 -3.030 -1.313 -1.965 ATOM 147 O6 DG5 5 -1.788 -1.456 -2.009 ATOM 148 N1 DG5 5 -3.587 -0.022 -1.978 ATOM 149 H1 DG5 5 -2.899 0.759 -2.027 ATOM 150 C2 DG5 5 -4.937 0.257 -1.963 ATOM 151 N2 DG5 5 -5.317 1.539 -2.052 ATOM 152 1H2 DG5 5 -4.666 2.343 -1.956 ATOM 153 2H2 DG5 5 -6.306 1.725 -1.936 ATOM 154 N3 DG5 5 -5.871 -0.702 -1.895 ATOM 155 C4 DG5 5 -5.368 -1.950 -1.848 ATOM 156 C3* DG5 5 -9.619 -2.415 -1.091 ATOM 157 H3* DG5 5 -10.145 -1.598 -0.593 ATOM 158 C2* DG5 5 -8.214 -2.633 -0.538 ATOM 159 1H2* DG5 5 -8.217 -3.257 0.353 ATOM 160 2H2* DG5 5 -7.744 -1.670 -0.333 ATOM 161 O3* DG5 5 -10.419 -3.627 -1.006 ATOM 162 P DG3 6 -10.967 -4.126 0.495 ATOM 163 O1P DG3 6 -12.045 -5.157 0.183 ATOM 164 O2P DG3 6 -11.195 -2.920 1.395 ATOM 165 O5* DG3 6 -9.629 -4.893 1.136 ATOM 166 C5* DG3 6 -9.196 -6.111 0.491 ATOM 167 1H5* DG3 6 -9.971 -6.880 0.588 ATOM 168 2H5* DG3 6 -9.012 -5.929 -0.573 ATOM 169 C4* DG3 6 -7.927 -6.597 1.159 ATOM 170 H4* DG3 6 -7.687 -7.591 0.765 ATOM 171 O4* DG3 6 -6.827 -5.692 0.843 ATOM 172 C1* DG3 6 -6.100 -5.438 2.063 ATOM 173 H1* DG3 6 -5.325 -6.198 2.207 ATOM 174 N9 DG3 6 -5.396 -4.176 1.931 ATOM 175 C8 DG3 6 -5.926 -2.893 1.949 ATOM 176 H8 DG3 6 -6.974 -2.711 2.129 ATOM 177 N7 DG3 6 -5.016 -1.965 1.741 ATOM 178 C5 DG3 6 -3.822 -2.660 1.587 ATOM 179 C6 DG3 6 -2.501 -2.189 1.381 ATOM 180 O6 DG3 6 -2.114 -1.006 1.249 ATOM 181 N1 DG3 6 -1.569 -3.241 1.337 ATOM 182 H1 DG3 6 -0.571 -2.952 1.274 ATOM 183 C2 DG3 6 -1.881 -4.582 1.462 ATOM 184 N2 DG3 6 -0.872 -5.467 1.380 ATOM 185 1H2 DG3 6 -1.120 -6.433 1.555 ATOM 186 2H2 DG3 6 0.126 -5.211 1.482 ATOM 187 N3 DG3 6 -3.132 -5.026 1.632 ATOM 188 C4 DG3 6 -4.036 -4.036 1.697 ATOM 189 C3* DG3 6 -8.009 -6.676 2.697 ATOM 190 H3* DG3 6 -9.041 -6.610 3.053 ATOM 191 C2* DG3 6 -7.159 -5.490 3.158 ATOM 192 1H2* DG3 6 -6.736 -5.629 4.155 ATOM 193 2H2* DG3 6 -7.768 -4.582 3.138 ATOM 194 O3* DG3 6 -7.427 -7.942 3.079 ATOM 195 H3T DG3 6 -7.490 -8.011 4.048 TER ATOM 196 H5T DG5 7 0.245 -7.598 -2.064 ATOM 197 O5* DG5 7 -0.119 -8.526 -2.061 ATOM 198 C5* DG5 7 0.665 -9.325 -2.953 ATOM 199 1H5* DG5 7 0.579 -8.963 -3.988 ATOM 200 2H5* DG5 7 0.258 -10.341 -2.908 ATOM 201 C4* DG5 7 2.143 -9.377 -2.582 ATOM 202 H4* DG5 7 2.641 -10.143 -3.186 ATOM 203 O4* DG5 7 2.768 -8.089 -2.899 ATOM 204 C1* DG5 7 3.326 -7.518 -1.707 ATOM 205 H1* DG5 7 4.409 -7.669 -1.685 ATOM 206 N9 DG5 7 3.137 -6.071 -1.756 ATOM 207 C8 DG5 7 4.155 -5.129 -1.749 ATOM 208 H8 DG5 7 5.190 -5.427 -1.668 ATOM 209 N7 DG5 7 3.704 -3.895 -1.824 ATOM 210 C5 DG5 7 2.323 -4.023 -1.892 ATOM 211 C6 DG5 7 1.313 -3.031 -1.965 ATOM 212 O6 DG5 7 1.456 -1.788 -2.009 ATOM 213 N1 DG5 7 0.022 -3.587 -1.979 ATOM 214 H1 DG5 7 -0.759 -2.900 -2.028 ATOM 215 C2 DG5 7 -0.257 -4.937 -1.963 ATOM 216 N2 DG5 7 -1.540 -5.318 -2.052 ATOM 217 1H2 DG5 7 -2.343 -4.666 -1.956 ATOM 218 2H2 DG5 7 -1.725 -6.307 -1.936 ATOM 219 N3 DG5 7 0.702 -5.871 -1.895 ATOM 220 C4 DG5 7 1.950 -5.368 -1.849 ATOM 221 C3* DG5 7 2.415 -9.620 -1.092 ATOM 222 H3* DG5 7 1.598 -10.145 -0.594 ATOM 223 C2* DG5 7 2.634 -8.214 -0.540 ATOM 224 1H2* DG5 7 3.257 -8.217 0.351 ATOM 225 2H2* DG5 7 1.670 -7.744 -0.334 ATOM 226 O3* DG5 7 3.627 -10.419 -1.008 ATOM 227 P DG3 8 4.126 -10.968 0.493 ATOM 228 O1P DG3 8 5.156 -12.045 0.181 ATOM 229 O2P DG3 8 2.920 -11.195 1.393 ATOM 230 O5* DG3 8 4.893 -9.629 1.134 ATOM 231 C5* DG3 8 6.111 -9.197 0.489 ATOM 232 1H5* DG3 8 6.880 -9.971 0.585 ATOM 233 2H5* DG3 8 5.929 -9.013 -0.576 ATOM 234 C4* DG3 8 6.597 -7.927 1.156 ATOM 235 H4* DG3 8 7.592 -7.687 0.761 ATOM 236 O4* DG3 8 5.693 -6.827 0.840 ATOM 237 C1* DG3 8 5.439 -6.099 2.059 ATOM 238 H1* DG3 8 6.199 -5.325 2.203 ATOM 239 N9 DG3 8 4.177 -5.396 1.928 ATOM 240 C8 DG3 8 2.894 -5.926 1.946 ATOM 241 H8 DG3 8 2.712 -6.974 2.127 ATOM 242 N7 DG3 8 1.966 -5.016 1.739 ATOM 243 C5 DG3 8 2.660 -3.822 1.585 ATOM 244 C6 DG3 8 2.189 -2.501 1.380 ATOM 245 O6 DG3 8 1.006 -2.114 1.249 ATOM 246 N1 DG3 8 3.241 -1.569 1.336 ATOM 247 H1 DG3 8 2.952 -0.571 1.274 ATOM 248 C2 DG3 8 4.582 -1.881 1.460 ATOM 249 N2 DG3 8 5.467 -0.872 1.378 ATOM 250 1H2 DG3 8 6.433 -1.120 1.552 ATOM 251 2H2 DG3 8 5.211 0.126 1.482 ATOM 252 N3 DG3 8 5.027 -3.132 1.629 ATOM 253 C4 DG3 8 4.037 -4.036 1.694 ATOM 254 C3* DG3 8 6.678 -8.008 2.694 ATOM 255 H3* DG3 8 6.612 -9.040 3.051 ATOM 256 C2* DG3 8 5.492 -7.158 3.155 ATOM 257 1H2* DG3 8 5.632 -6.735 4.151 ATOM 258 2H2* DG3 8 4.584 -7.768 3.136 ATOM 259 O3* DG3 8 7.944 -7.425 3.075 ATOM 260 H3T DG3 8 8.013 -7.488 4.043 TER ATOM 261 K+ K+ 9 0.000 0.000 -0.346 TER END QM->MM optimized geometries (MM optimization (PB) started from QMopt geometries) REMARK AA QM->MMopt geometry ATOM 1 H5T DG5 1 -9.744 1.714 3.778 ATOM 2 O5* DG5 1 -9.548 1.456 2.857 ATOM 3 C5* DG5 1 -10.503 2.072 2.004 ATOM 4 1H5* DG5 1 -10.495 3.148 2.189 ATOM 5 2H5* DG5 1 -11.498 1.698 2.251 ATOM 6 C4* DG5 1 -10.260 1.851 0.494 ATOM 7 H4* DG5 1 -11.076 2.339 -0.044 ATOM 8 O4* DG5 1 -9.025 2.463 0.122 ATOM 9 C1* DG5 1 -8.138 1.451 -0.339 ATOM 10 H1* DG5 1 -8.157 1.425 -1.432 ATOM 11 N9 DG5 1 -6.757 1.685 0.115 ATOM 12 C8 DG5 1 -6.296 1.915 1.387 ATOM 13 H8 DG5 1 -6.968 2.033 2.231 ATOM 14 N7 DG5 1 -4.992 1.972 1.476 ATOM 15 C5 DG5 1 -4.563 1.737 0.163 ATOM 16 C6 DG5 1 -3.248 1.603 -0.402 ATOM 17 O6 DG5 1 -2.159 1.644 0.171 ATOM 18 N1 DG5 1 -3.248 1.375 -1.765 ATOM 19 H1 DG5 1 -2.350 1.296 -2.214 ATOM 20 C2 DG5 1 -4.384 1.254 -2.500 ATOM 21 N2 DG5 1 -4.279 0.954 -3.763 ATOM 22 1H2 DG5 1 -3.380 0.794 -4.201 ATOM 23 2H2 DG5 1 -5.137 0.713 -4.236 ATOM 24 N3 DG5 1 -5.617 1.348 -2.020 ATOM 25 C4 DG5 1 -5.642 1.589 -0.677 ATOM 26 C3* DG5 1 -10.175 0.384 0.030 ATOM 27 H3* DG5 1 -10.761 -0.280 0.668 ATOM 28 C2* DG5 1 -8.677 0.123 0.177 ATOM 29 1H2* DG5 1 -8.414 -0.036 1.221 ATOM 30 2H2* DG5 1 -8.317 -0.719 -0.407 ATOM 31 O3* DG5 1 -10.633 0.339 -1.324 ATOM 32 P DG3 2 -10.323 -0.865 -2.322 ATOM 33 O1P DG3 2 -11.328 -0.820 -3.393 ATOM 34 O2P DG3 2 -10.206 -2.102 -1.541 ATOM 35 O5* DG3 2 -8.895 -0.533 -2.949 ATOM 36 C5* DG3 2 -8.725 0.347 -4.054 ATOM 37 1H5* DG3 2 -8.111 1.191 -3.737 ATOM 38 2H5* DG3 2 -9.686 0.742 -4.387 ATOM 39 C4* DG3 2 -8.032 -0.335 -5.250 ATOM 40 H4* DG3 2 -8.125 0.335 -6.107 ATOM 41 O4* DG3 2 -6.650 -0.544 -4.976 ATOM 42 C1* DG3 2 -6.396 -1.932 -4.782 ATOM 43 H1* DG3 2 -5.772 -2.285 -5.607 ATOM 44 N9 DG3 2 -5.647 -2.103 -3.513 ATOM 45 C8 DG3 2 -6.090 -1.949 -2.222 ATOM 46 H8 DG3 2 -7.134 -1.799 -1.985 ATOM 47 N7 DG3 2 -5.141 -1.937 -1.322 ATOM 48 C5 DG3 2 -3.978 -2.117 -2.079 ATOM 49 C6 DG3 2 -2.592 -2.116 -1.700 ATOM 50 O6 DG3 2 -2.098 -1.902 -0.592 ATOM 51 N1 DG3 2 -1.728 -2.361 -2.748 ATOM 52 H1 DG3 2 -0.746 -2.415 -2.528 ATOM 53 C2 DG3 2 -2.145 -2.569 -4.023 ATOM 54 N2 DG3 2 -1.249 -2.858 -4.924 ATOM 55 1H2 DG3 2 -0.259 -2.870 -4.706 ATOM 56 2H2 DG3 2 -1.588 -3.041 -5.852 ATOM 57 N3 DG3 2 -3.410 -2.530 -4.431 ATOM 58 C4 DG3 2 -4.287 -2.290 -3.409 ATOM 59 C3* DG3 2 -8.620 -1.705 -5.623 ATOM 60 H3* DG3 2 -9.666 -1.784 -5.317 ATOM 61 C2* DG3 2 -7.738 -2.675 -4.842 ATOM 62 1H2* DG3 2 -8.150 -2.832 -3.845 ATOM 63 2H2* DG3 2 -7.637 -3.635 -5.351 ATOM 64 O3* DG3 2 -8.482 -1.945 -7.016 ATOM 65 H3T DG3 2 -8.860 -2.818 -7.216 TER ATOM 66 H5T DG5 3 4.078 2.479 9.426 ATOM 67 O5* DG5 3 3.119 2.447 9.226 ATOM 68 C5* DG5 3 2.446 3.406 10.033 ATOM 69 1H5* DG5 3 2.884 4.389 9.848 ATOM 70 2H5* DG5 3 2.603 3.164 11.086 ATOM 71 C4* DG5 3 0.927 3.510 9.775 ATOM 72 H4* DG5 3 0.526 4.253 10.469 ATOM 73 O4* DG5 3 0.703 3.953 8.436 ATOM 74 C1* DG5 3 0.011 2.930 7.731 ATOM 75 H1* DG5 3 -1.057 3.165 7.709 ATOM 76 N9 DG5 3 0.505 2.795 6.351 ATOM 77 C8 DG5 3 1.794 2.639 5.910 ATOM 78 H8 DG5 3 2.643 2.678 6.585 ATOM 79 N7 DG5 3 1.894 2.443 4.620 ATOM 80 C5 DG5 3 0.563 2.442 4.185 ATOM 81 C6 DG5 3 -0.017 2.208 2.891 ATOM 82 O6 DG5 3 0.551 1.923 1.837 ATOM 83 N1 DG5 3 -1.396 2.301 2.874 ATOM 84 H1 DG5 3 -1.851 2.167 1.985 ATOM 85 C2 DG5 3 -2.139 2.560 3.981 ATOM 86 N2 DG5 3 -3.437 2.547 3.877 ATOM 87 1H2 DG5 3 -3.901 2.331 3.003 ATOM 88 2H2 DG5 3 -3.954 2.585 4.743 ATOM 89 N3 DG5 3 -1.650 2.762 5.198 ATOM 90 C4 DG5 3 -0.288 2.687 5.237 ATOM 91 C3* DG5 3 0.124 2.205 9.939 ATOM 92 H3* DG5 3 0.586 1.529 10.663 ATOM 93 C2* DG5 3 0.197 1.641 8.521 ATOM 94 1H2* DG5 3 1.171 1.194 8.333 ATOM 95 2H2* DG5 3 -0.574 0.910 8.298 ATOM 96 O3* DG5 3 -1.202 2.566 10.339 ATOM 97 P DG3 4 -2.455 1.586 10.232 ATOM 98 O1P DG3 4 -3.477 2.081 11.163 ATOM 99 O2P DG3 4 -1.989 0.202 10.392 ATOM 100 O5* DG3 4 -2.997 1.762 8.743 ATOM 101 C5* DG3 4 -3.857 2.830 8.360 ATOM 102 1H5* DG3 4 -3.343 3.446 7.622 ATOM 103 2H5* DG3 4 -4.091 3.465 9.216 ATOM 104 C4* DG3 4 -5.179 2.334 7.743 ATOM 105 H4* DG3 4 -5.853 3.190 7.683 ATOM 106 O4* DG3 4 -4.961 1.827 6.431 ATOM 107 C1* DG3 4 -5.103 0.410 6.428 ATOM 108 H1* DG3 4 -5.990 0.155 5.841 ATOM 109 N9 DG3 4 -3.911 -0.182 5.774 ATOM 110 C8 DG3 4 -2.619 -0.247 6.235 ATOM 111 H8 DG3 4 -2.352 0.035 7.244 ATOM 112 N7 DG3 4 -1.742 -0.616 5.337 ATOM 113 C5 DG3 4 -2.522 -0.828 4.195 ATOM 114 C6 DG3 4 -2.154 -1.164 2.847 ATOM 115 O6 DG3 4 -1.028 -1.299 2.369 ATOM 116 N1 DG3 4 -3.232 -1.316 1.997 ATOM 117 H1 DG3 4 -3.031 -1.595 1.050 ATOM 118 C2 DG3 4 -4.520 -1.147 2.391 ATOM 119 N2 DG3 4 -5.464 -1.382 1.524 ATOM 120 1H2 DG3 4 -5.255 -1.622 0.562 ATOM 121 2H2 DG3 4 -6.409 -1.287 1.851 ATOM 122 N3 DG3 4 -4.906 -0.789 3.612 ATOM 123 C4 DG3 4 -3.856 -0.633 4.474 ATOM 124 C3* DG3 4 -5.866 1.216 8.542 ATOM 125 H3* DG3 4 -5.588 1.256 9.599 ATOM 126 C2* DG3 4 -5.334 -0.049 7.874 ATOM 127 1H2* DG3 4 -4.402 -0.356 8.348 ATOM 128 2H2* DG3 4 -6.055 -0.867 7.920 ATOM 129 O3* DG3 4 -7.276 1.284 8.386 ATOM 130 H3T DG3 4 -7.681 0.577 8.919 TER ATOM 131 H5T DG5 5 9.780 -0.485 -4.031 ATOM 132 O5* DG5 5 9.579 -0.315 -3.089 ATOM 133 C5* DG5 5 10.575 0.551 -2.557 ATOM 134 1H5* DG5 5 10.622 1.451 -3.174 ATOM 135 2H5* DG5 5 11.547 0.058 -2.614 ATOM 136 C4* DG5 5 10.335 0.993 -1.097 ATOM 137 H4* DG5 5 11.179 1.618 -0.799 ATOM 138 O4* DG5 5 9.135 1.764 -1.030 ATOM 139 C1* DG5 5 8.204 1.078 -0.203 ATOM 140 H1* DG5 5 8.232 1.505 0.803 ATOM 141 N9 DG5 5 6.833 1.171 -0.730 ATOM 142 C8 DG5 5 6.372 0.882 -1.990 ATOM 143 H8 DG5 5 7.042 0.614 -2.801 ATOM 144 N7 DG5 5 5.072 0.958 -2.109 ATOM 145 C5 DG5 5 4.643 1.297 -0.819 ATOM 146 C6 DG5 5 3.328 1.460 -0.263 ATOM 147 O6 DG5 5 2.238 1.310 -0.813 ATOM 148 N1 DG5 5 3.329 1.806 1.075 ATOM 149 H1 DG5 5 2.432 1.953 1.509 ATOM 150 C2 DG5 5 4.465 1.944 1.809 ATOM 151 N2 DG5 5 4.357 2.188 3.083 ATOM 152 1H2 DG5 5 3.456 2.259 3.540 ATOM 153 2H2 DG5 5 5.208 2.125 3.623 ATOM 154 N3 DG5 5 5.697 1.786 1.344 ATOM 155 C4 DG5 5 5.721 1.458 0.019 ATOM 156 C3* DG5 5 10.179 -0.145 -0.069 ATOM 157 H3* DG5 5 10.727 -1.042 -0.368 ATOM 158 C2* DG5 5 8.669 -0.369 -0.116 ATOM 159 1H2* DG5 5 8.390 -0.933 -1.003 ATOM 160 2H2* DG5 5 8.269 -0.873 0.758 ATOM 161 O3* DG5 5 10.643 0.344 1.192 ATOM 162 P DG3 6 10.286 -0.344 2.584 ATOM 163 O1P DG3 6 11.310 0.068 3.553 ATOM 164 O2P DG3 6 10.088 -1.781 2.357 ATOM 165 O5* DG3 6 8.887 0.285 3.015 ATOM 166 C5* DG3 6 8.775 1.545 3.667 ATOM 167 1H5* DG3 6 8.205 2.218 3.025 ATOM 168 2H5* DG3 6 9.758 1.990 3.826 ATOM 169 C4* DG3 6 8.051 1.442 5.024 ATOM 170 H4* DG3 6 8.181 2.396 5.537 ATOM 171 O4* DG3 6 6.660 1.206 4.832 ATOM 172 C1* DG3 6 6.335 -0.126 5.221 ATOM 173 H1* DG3 6 5.704 -0.079 6.113 ATOM 174 N9 DG3 6 5.565 -0.763 4.124 ATOM 175 C8 DG3 6 6.001 -1.162 2.884 ATOM 176 H8 DG3 6 7.048 -1.165 2.615 ATOM 177 N7 DG3 6 5.044 -1.471 2.048 ATOM 178 C5 DG3 6 3.882 -1.279 2.804 ATOM 179 C6 DG3 6 2.493 -1.366 2.445 ATOM 180 O6 DG3 6 1.999 -1.594 1.340 ATOM 181 N1 DG3 6 1.630 -1.129 3.495 ATOM 182 H1 DG3 6 0.645 -1.221 3.306 ATOM 183 C2 DG3 6 2.051 -0.825 4.750 ATOM 184 N2 DG3 6 1.151 -0.687 5.682 ATOM 185 1H2 DG3 6 0.160 -0.740 5.477 ATOM 186 2H2 DG3 6 1.488 -0.498 6.609 ATOM 187 N3 DG3 6 3.320 -0.687 5.119 ATOM 188 C4 DG3 6 4.197 -0.916 4.095 ATOM 189 C3* DG3 6 8.570 0.314 5.930 ATOM 190 H3* DG3 6 9.610 0.070 5.701 ATOM 191 C2* DG3 6 7.638 -0.846 5.591 ATOM 192 1H2* DG3 6 8.035 -1.409 4.747 ATOM 193 2H2* DG3 6 7.494 -1.514 6.442 ATOM 194 O3* DG3 6 8.422 0.664 7.299 ATOM 195 H3T DG3 6 8.806 -0.045 7.843 TER ATOM 196 H5T DG5 7 -4.031 -1.368 -9.694 ATOM 197 O5* DG5 7 -3.079 -1.338 -9.473 ATOM 198 C5* DG5 7 -2.357 -0.848 -10.597 ATOM 199 1H5* DG5 7 -2.735 0.144 -10.850 ATOM 200 2H5* DG5 7 -2.536 -1.501 -11.454 ATOM 201 C4* DG5 7 -0.831 -0.732 -10.382 ATOM 202 H4* DG5 7 -0.395 -0.366 -11.314 ATOM 203 O4* DG5 7 -0.573 0.211 -9.341 ATOM 204 C1* DG5 7 0.062 -0.465 -8.264 ATOM 205 H1* DG5 7 1.142 -0.302 -8.322 ATOM 206 N9 DG5 7 -0.428 0.006 -6.959 ATOM 207 C8 DG5 7 -1.720 0.111 -6.509 ATOM 208 H8 DG5 7 -2.572 -0.085 -7.152 ATOM 209 N7 DG5 7 -1.819 0.460 -5.252 ATOM 210 C5 DG5 7 -0.485 0.567 -4.836 ATOM 211 C6 DG5 7 0.095 0.846 -3.551 ATOM 212 O6 DG5 7 -0.475 1.034 -2.476 ATOM 213 N1 DG5 7 1.477 0.872 -3.558 ATOM 214 H1 DG5 7 1.934 1.084 -2.685 ATOM 215 C2 DG5 7 2.222 0.619 -4.665 ATOM 216 N2 DG5 7 3.518 0.583 -4.550 ATOM 217 1H2 DG5 7 3.980 0.721 -3.659 ATOM 218 2H2 DG5 7 4.027 0.237 -5.350 ATOM 219 N3 DG5 7 1.732 0.335 -5.865 ATOM 220 C4 DG5 7 0.368 0.321 -5.887 ATOM 221 C3* DG5 7 -0.105 -2.030 -9.980 ATOM 222 H3* DG5 7 -0.611 -2.917 -10.367 ATOM 223 C2* DG5 7 -0.202 -1.953 -8.457 ATOM 224 1H2* DG5 7 -1.199 -2.228 -8.119 ATOM 225 2H2* DG5 7 0.526 -2.568 -7.935 ATOM 226 O3* DG5 7 1.237 -1.943 -10.474 ATOM 227 P DG3 8 2.431 -2.852 -9.934 ATOM 228 O1P DG3 8 3.483 -2.869 -10.958 ATOM 229 O2P DG3 8 1.873 -4.139 -9.500 ATOM 230 O5* DG3 8 2.985 -2.085 -8.652 ATOM 231 C5* DG3 8 3.911 -1.007 -8.742 ATOM 232 1H5* DG3 8 3.446 -0.112 -8.328 ATOM 233 2H5* DG3 8 4.162 -0.798 -9.783 ATOM 234 C4* DG3 8 5.215 -1.278 -7.966 ATOM 235 H4* DG3 8 5.934 -0.510 -8.256 ATOM 236 O4* DG3 8 4.988 -1.194 -6.563 ATOM 237 C1* DG3 8 5.050 -2.492 -5.981 ATOM 238 H1* DG3 8 5.927 -2.535 -5.330 ATOM 239 N9 DG3 8 3.834 -2.701 -5.158 ATOM 240 C8 DG3 8 2.535 -2.887 -5.566 ATOM 241 H8 DG3 8 2.273 -3.033 -6.604 ATOM 242 N7 DG3 8 1.651 -2.814 -4.606 ATOM 243 C5 DG3 8 2.430 -2.577 -3.468 ATOM 244 C6 DG3 8 2.059 -2.317 -2.105 ATOM 245 O6 DG3 8 0.931 -2.196 -1.625 ATOM 246 N1 DG3 8 3.136 -2.162 -1.255 ATOM 247 H1 DG3 8 2.930 -2.023 -0.278 ATOM 248 C2 DG3 8 4.427 -2.232 -1.669 ATOM 249 N2 DG3 8 5.366 -2.137 -0.770 ATOM 250 1H2 DG3 8 5.154 -1.956 0.204 ATOM 251 2H2 DG3 8 6.311 -2.232 -1.096 ATOM 252 N3 DG3 8 4.819 -2.422 -2.925 ATOM 253 C4 DG3 8 3.769 -2.579 -3.788 ATOM 254 C3* DG3 8 5.831 -2.661 -8.232 ATOM 255 H3* DG3 8 5.543 -3.041 -9.215 ATOM 256 C2* DG3 8 5.240 -3.512 -7.112 ATOM 257 1H2* DG3 8 4.288 -3.937 -7.430 ATOM 258 2H2* DG3 8 5.915 -4.315 -6.811 ATOM 259 O3* DG3 8 7.245 -2.619 -8.101 ATOM 260 H3T DG3 8 7.597 -3.505 -8.299 TER ATOM 261 K+ K+ 9 -0.007 -0.137 0.026 TER END REMARK SA-aabb QM->MMopt geometry ATOM 1 H5T DG5 1 -6.534 2.915 3.109 ATOM 2 O5* DG5 1 -6.945 3.693 3.545 ATOM 3 C5* DG5 1 -8.356 3.530 3.522 ATOM 4 1H5* DG5 1 -8.723 3.693 2.507 ATOM 5 2H5* DG5 1 -8.815 4.279 4.171 ATOM 6 C4* DG5 1 -8.808 2.133 3.982 ATOM 7 H4* DG5 1 -9.901 2.118 4.003 ATOM 8 O4* DG5 1 -8.341 1.163 3.051 ATOM 9 C1* DG5 1 -7.609 0.159 3.742 ATOM 10 H1* DG5 1 -8.282 -0.657 4.024 ATOM 11 N9 DG5 1 -6.513 -0.357 2.889 ATOM 12 C8 DG5 1 -6.239 -1.660 2.550 ATOM 13 H8 DG5 1 -6.822 -2.495 2.925 ATOM 14 N7 DG5 1 -5.239 -1.798 1.717 ATOM 15 C5 DG5 1 -4.796 -0.485 1.517 ATOM 16 C6 DG5 1 -3.714 0.044 0.734 ATOM 17 O6 DG5 1 -2.924 -0.561 0.012 ATOM 18 N1 DG5 1 -3.551 1.409 0.851 ATOM 19 H1 DG5 1 -2.797 1.828 0.330 ATOM 20 C2 DG5 1 -4.361 2.194 1.600 ATOM 21 N2 DG5 1 -4.104 3.470 1.661 ATOM 22 1H2 DG5 1 -3.282 3.868 1.222 ATOM 23 2H2 DG5 1 -4.686 4.035 2.258 ATOM 24 N3 DG5 1 -5.393 1.757 2.312 ATOM 25 C4 DG5 1 -5.558 0.400 2.243 ATOM 26 C3* DG5 1 -8.277 1.730 5.367 ATOM 27 H3* DG5 1 -7.961 2.605 5.941 ATOM 28 C2* DG5 1 -7.098 0.830 5.013 ATOM 29 1H2* DG5 1 -6.212 1.435 4.822 ATOM 30 2H2* DG5 1 -6.880 0.098 5.785 ATOM 31 O3* DG5 1 -9.298 1.010 6.042 ATOM 32 P DG3 2 -9.150 0.527 7.548 ATOM 33 O1P DG3 2 -10.507 0.287 8.048 ATOM 34 O2P DG3 2 -8.311 1.497 8.264 ATOM 35 O5* DG3 2 -8.370 -0.855 7.510 ATOM 36 C5* DG3 2 -8.959 -2.028 6.969 ATOM 37 1H5* DG3 2 -9.396 -1.807 5.994 ATOM 38 2H5* DG3 2 -9.750 -2.382 7.633 ATOM 39 C4* DG3 2 -7.910 -3.137 6.791 ATOM 40 H4* DG3 2 -8.416 -4.042 6.448 ATOM 41 O4* DG3 2 -6.941 -2.739 5.820 ATOM 42 C1* DG3 2 -5.652 -3.019 6.342 ATOM 43 H1* DG3 2 -5.414 -4.071 6.153 ATOM 44 N9 DG3 2 -4.623 -2.171 5.695 ATOM 45 C8 DG3 2 -4.297 -0.857 5.936 ATOM 46 H8 DG3 2 -4.777 -0.267 6.710 ATOM 47 N7 DG3 2 -3.392 -0.371 5.127 ATOM 48 C5 DG3 2 -3.050 -1.466 4.325 ATOM 49 C6 DG3 2 -2.102 -1.596 3.252 ATOM 50 O6 DG3 2 -1.379 -0.731 2.755 ATOM 51 N1 DG3 2 -2.031 -2.871 2.727 ATOM 52 H1 DG3 2 -1.313 -3.041 2.043 ATOM 53 C2 DG3 2 -2.802 -3.901 3.158 ATOM 54 N2 DG3 2 -2.636 -5.066 2.595 ATOM 55 1H2 DG3 2 -1.982 -5.201 1.833 ATOM 56 2H2 DG3 2 -3.217 -5.823 2.920 ATOM 57 N3 DG3 2 -3.700 -3.826 4.135 ATOM 58 C4 DG3 2 -3.781 -2.576 4.685 ATOM 59 C3* DG3 2 -7.150 -3.452 8.093 ATOM 60 H3* DG3 2 -7.641 -3.005 8.962 ATOM 61 C2* DG3 2 -5.784 -2.821 7.851 ATOM 62 1H2* DG3 2 -5.819 -1.762 8.108 ATOM 63 2H2* DG3 2 -4.989 -3.329 8.400 ATOM 64 O3* DG3 2 -6.997 -4.852 8.263 ATOM 65 H3T DG3 2 -6.482 -5.008 9.075 TER ATOM 66 H5T DG5 3 8.641 5.459 0.140 ATOM 67 O5* DG5 3 8.898 5.038 -0.708 ATOM 68 C5* DG5 3 8.361 3.726 -0.724 ATOM 69 1H5* DG5 3 7.276 3.773 -0.623 ATOM 70 2H5* DG5 3 8.759 3.158 0.120 ATOM 71 C4* DG5 3 8.719 2.986 -2.020 ATOM 72 H4* DG5 3 9.806 2.946 -2.108 ATOM 73 O4* DG5 3 8.188 1.667 -1.936 ATOM 74 C1* DG5 3 7.129 1.521 -2.876 ATOM 75 H1* DG5 3 7.508 0.977 -3.745 ATOM 76 N9 DG5 3 6.014 0.746 -2.272 ATOM 77 C8 DG5 3 5.684 -0.560 -2.539 ATOM 78 H8 DG5 3 6.214 -1.156 -3.276 ATOM 79 N7 DG5 3 4.704 -1.029 -1.813 ATOM 80 C5 DG5 3 4.335 0.060 -1.018 ATOM 81 C6 DG5 3 3.306 0.198 -0.024 ATOM 82 O6 DG5 3 2.514 -0.651 0.384 ATOM 83 N1 DG5 3 3.206 1.466 0.509 ATOM 84 H1 DG5 3 2.479 1.625 1.189 ATOM 85 C2 DG5 3 4.038 2.479 0.169 ATOM 86 N2 DG5 3 3.847 3.645 0.715 ATOM 87 1H2 DG5 3 3.071 3.822 1.341 ATOM 88 2H2 DG5 3 4.440 4.395 0.400 ATOM 89 N3 DG5 3 5.028 2.384 -0.706 ATOM 90 C4 DG5 3 5.126 1.153 -1.292 ATOM 91 C3* DG5 3 8.122 3.621 -3.283 ATOM 92 H3* DG5 3 8.014 4.703 -3.177 ATOM 93 C2* DG5 3 6.765 2.930 -3.351 ATOM 94 1H2* DG5 3 6.076 3.436 -2.681 ATOM 95 2H2* DG5 3 6.344 2.920 -4.351 ATOM 96 O3* DG5 3 8.972 3.300 -4.379 ATOM 97 P DG3 4 8.595 3.646 -5.882 ATOM 98 O1P DG3 4 9.853 3.768 -6.627 ATOM 99 O2P DG3 4 7.673 4.790 -5.883 ATOM 100 O5* DG3 4 7.811 2.368 -6.416 ATOM 101 C5* DG3 4 8.469 1.117 -6.573 ATOM 102 1H5* DG3 4 8.958 0.842 -5.637 ATOM 103 2H5* DG3 4 9.234 1.201 -7.348 ATOM 104 C4* DG3 4 7.494 -0.007 -6.956 ATOM 105 H4* DG3 4 8.062 -0.932 -7.073 ATOM 106 O4* DG3 4 6.520 -0.173 -5.926 ATOM 107 C1* DG3 4 5.232 -0.172 -6.523 ATOM 108 H1* DG3 4 4.982 -1.191 -6.835 ATOM 109 N9 DG3 4 4.217 0.306 -5.557 ATOM 110 C8 DG3 4 3.969 1.587 -5.129 ATOM 111 H8 DG3 4 4.504 2.447 -5.517 ATOM 112 N7 DG3 4 3.052 1.673 -4.202 ATOM 113 C5 DG3 4 2.628 0.350 -4.032 ATOM 114 C6 DG3 4 1.639 -0.227 -3.161 ATOM 115 O6 DG3 4 0.950 0.328 -2.302 ATOM 116 N1 DG3 4 1.468 -1.585 -3.339 ATOM 117 H1 DG3 4 0.724 -2.023 -2.820 ATOM 118 C2 DG3 4 2.208 -2.321 -4.207 ATOM 119 N2 DG3 4 1.935 -3.590 -4.324 ATOM 120 1H2 DG3 4 1.150 -4.011 -3.842 ATOM 121 2H2 DG3 4 2.484 -4.124 -4.980 ATOM 122 N3 DG3 4 3.159 -1.840 -5.003 ATOM 123 C4 DG3 4 3.319 -0.488 -4.877 ATOM 124 C3* DG3 4 6.739 0.282 -8.266 ATOM 125 H3* DG3 4 7.216 1.085 -8.833 ATOM 126 C2* DG3 4 5.361 0.698 -7.773 ATOM 127 1H2* DG3 4 5.368 1.758 -7.521 ATOM 128 2H2* DG3 4 4.578 0.480 -8.502 ATOM 129 O3* DG3 4 6.625 -0.895 -9.052 ATOM 130 H3T DG3 4 6.246 -0.656 -9.916 TER ATOM 131 H5T DG5 5 6.209 -8.350 -2.160 ATOM 132 O5* DG5 5 5.437 -8.943 -2.285 ATOM 133 C5* DG5 5 4.376 -8.469 -1.473 ATOM 134 1H5* DG5 5 4.148 -7.435 -1.732 ATOM 135 2H5* DG5 5 4.669 -8.509 -0.422 ATOM 136 C4* DG5 5 3.119 -9.331 -1.663 ATOM 137 H4* DG5 5 3.370 -10.366 -1.424 ATOM 138 O4* DG5 5 2.108 -8.859 -0.779 ATOM 139 C1* DG5 5 1.047 -8.285 -1.534 ATOM 140 H1* DG5 5 0.230 -9.010 -1.598 ATOM 141 N9 DG5 5 0.557 -7.060 -0.856 ATOM 142 C8 DG5 5 -0.637 -6.902 -0.192 ATOM 143 H8 DG5 5 -1.387 -7.686 -0.151 ATOM 144 N7 DG5 5 -0.774 -5.748 0.405 ATOM 145 C5 DG5 5 0.410 -5.074 0.087 ATOM 146 C6 DG5 5 0.858 -3.748 0.413 ATOM 147 O6 DG5 5 0.292 -2.894 1.093 ATOM 148 N1 DG5 5 2.070 -3.411 -0.150 ATOM 149 H1 DG5 5 2.426 -2.487 0.039 ATOM 150 C2 DG5 5 2.800 -4.263 -0.907 ATOM 151 N2 DG5 5 3.905 -3.825 -1.438 ATOM 152 1H2 DG5 5 4.174 -2.851 -1.375 ATOM 153 2H2 DG5 5 4.392 -4.454 -2.056 ATOM 154 N3 DG5 5 2.445 -5.506 -1.201 ATOM 155 C4 DG5 5 1.226 -5.861 -0.691 ATOM 156 C3* DG5 5 2.534 -9.258 -3.079 ATOM 157 H3* DG5 5 3.310 -9.072 -3.823 ATOM 158 C2* DG5 5 1.581 -8.074 -2.954 ATOM 159 1H2* DG5 5 2.142 -7.149 -3.057 ATOM 160 2H2* DG5 5 0.784 -8.097 -3.690 ATOM 161 O3* DG5 5 1.860 -10.482 -3.339 ATOM 162 P DG3 6 1.074 -10.751 -4.690 ATOM 163 O1P DG3 6 1.001 -12.206 -4.859 ATOM 164 O2P DG3 6 1.698 -9.960 -5.758 ATOM 165 O5* DG3 6 -0.396 -10.200 -4.448 ATOM 166 C5* DG3 6 -1.273 -10.834 -3.525 ATOM 167 1H5* DG3 6 -0.764 -10.970 -2.569 ATOM 168 2H5* DG3 6 -1.558 -11.816 -3.906 ATOM 169 C4* DG3 6 -2.540 -9.998 -3.283 ATOM 170 H4* DG3 6 -3.188 -10.542 -2.593 ATOM 171 O4* DG3 6 -2.186 -8.739 -2.711 ATOM 172 C1* DG3 6 -2.880 -7.721 -3.415 ATOM 173 H1* DG3 6 -3.885 -7.615 -2.993 ATOM 174 N9 DG3 6 -2.169 -6.425 -3.303 ATOM 175 C8 DG3 6 -1.050 -5.988 -3.970 ATOM 176 H8 DG3 6 -0.555 -6.581 -4.733 ATOM 177 N7 DG3 6 -0.618 -4.816 -3.587 ATOM 178 C5 DG3 6 -1.553 -4.423 -2.623 ATOM 179 C6 DG3 6 -1.646 -3.232 -1.824 ATOM 180 O6 DG3 6 -0.877 -2.270 -1.785 ATOM 181 N1 DG3 6 -2.746 -3.208 -0.992 ATOM 182 H1 DG3 6 -2.911 -2.356 -0.480 ATOM 183 C2 DG3 6 -3.644 -4.221 -0.908 ATOM 184 N2 DG3 6 -4.651 -4.079 -0.091 ATOM 185 1H2 DG3 6 -4.751 -3.259 0.496 ATOM 186 2H2 DG3 6 -5.306 -4.844 -0.031 ATOM 187 N3 DG3 6 -3.591 -5.347 -1.615 ATOM 188 C4 DG3 6 -2.518 -5.392 -2.461 ATOM 189 C3* DG3 6 -3.321 -9.711 -4.579 ATOM 190 H3* DG3 6 -2.976 -10.342 -5.402 ATOM 191 C2* DG3 6 -3.009 -8.244 -4.845 ATOM 192 1H2* DG3 6 -2.065 -8.163 -5.383 ATOM 193 2H2* DG3 6 -3.811 -7.742 -5.391 ATOM 194 O3* DG3 6 -4.716 -9.867 -4.371 ATOM 195 H3T DG3 6 -5.172 -9.714 -5.217 TER ATOM 196 H5T DG5 7 1.133 7.719 -4.730 ATOM 197 O5* DG5 7 0.720 8.273 -4.038 ATOM 198 C5* DG5 7 1.637 8.426 -2.967 ATOM 199 1H5* DG5 7 2.515 8.968 -3.318 ATOM 200 2H5* DG5 7 1.958 7.449 -2.609 ATOM 201 C4* DG5 7 0.986 9.207 -1.818 ATOM 202 H4* DG5 7 0.667 10.173 -2.211 ATOM 203 O4* DG5 7 -0.143 8.484 -1.325 ATOM 204 C1* DG5 7 0.128 8.008 -0.010 ATOM 205 H1* DG5 7 -0.387 8.654 0.707 ATOM 206 N9 DG5 7 -0.365 6.615 0.145 ATOM 207 C8 DG5 7 -1.428 6.190 0.905 ATOM 208 H8 DG5 7 -1.998 6.866 1.535 ATOM 209 N7 DG5 7 -1.716 4.922 0.772 ATOM 210 C5 DG5 7 -0.745 4.458 -0.122 ATOM 211 C6 DG5 7 -0.510 3.150 -0.671 ATOM 212 O6 DG5 7 -1.149 2.116 -0.488 ATOM 213 N1 DG5 7 0.588 3.078 -1.504 ATOM 214 H1 DG5 7 0.791 2.187 -1.927 ATOM 215 C2 DG5 7 1.361 4.150 -1.799 ATOM 216 N2 DG5 7 2.377 3.987 -2.595 ATOM 217 1H2 DG5 7 2.589 3.092 -3.018 ATOM 218 2H2 DG5 7 2.947 4.796 -2.772 ATOM 219 N3 DG5 7 1.162 5.377 -1.345 ATOM 220 C4 DG5 7 0.096 5.481 -0.497 ATOM 221 C3* DG5 7 1.912 9.431 -0.617 ATOM 222 H3* DG5 7 2.962 9.484 -0.915 ATOM 223 C2* DG5 7 1.631 8.181 0.214 ATOM 224 1H2* DG5 7 2.204 7.348 -0.186 ATOM 225 2H2* DG5 7 1.868 8.297 1.269 ATOM 226 O3* DG5 7 1.496 10.647 -0.005 ATOM 227 P DG3 8 2.008 11.110 1.420 ATOM 228 O1P DG3 8 1.850 12.566 1.483 ATOM 229 O2P DG3 8 3.338 10.531 1.657 ATOM 230 O5* DG3 8 0.947 10.452 2.399 ATOM 231 C5* DG3 8 1.282 10.053 3.717 ATOM 232 1H5* DG3 8 1.525 10.929 4.322 ATOM 233 2H5* DG3 8 2.139 9.375 3.703 ATOM 234 C4* DG3 8 0.072 9.323 4.318 ATOM 235 H4* DG3 8 -0.791 9.990 4.280 ATOM 236 O4* DG3 8 -0.191 8.136 3.566 ATOM 237 C1* DG3 8 -0.160 7.017 4.438 ATOM 238 H1* DG3 8 -1.173 6.815 4.801 ATOM 239 N9 DG3 8 0.364 5.822 3.740 ATOM 240 C8 DG3 8 1.521 5.700 3.011 ATOM 241 H8 DG3 8 2.211 6.527 2.876 ATOM 242 N7 DG3 8 1.705 4.516 2.490 ATOM 243 C5 DG3 8 0.593 3.788 2.929 ATOM 244 C6 DG3 8 0.201 2.424 2.700 ATOM 245 O6 DG3 8 0.759 1.566 2.014 ATOM 246 N1 DG3 8 -0.964 2.065 3.347 ATOM 247 H1 DG3 8 -1.252 1.103 3.265 ATOM 248 C2 DG3 8 -1.692 2.925 4.105 ATOM 249 N2 DG3 8 -2.749 2.462 4.711 ATOM 250 1H2 DG3 8 -2.997 1.481 4.673 ATOM 251 2H2 DG3 8 -3.277 3.111 5.274 ATOM 252 N3 DG3 8 -1.385 4.201 4.324 ATOM 253 C4 DG3 8 -0.223 4.577 3.709 ATOM 254 C3* DG3 8 0.316 8.893 5.773 ATOM 255 H3* DG3 8 1.116 9.477 6.237 ATOM 256 C2* DG3 8 0.711 7.432 5.622 ATOM 257 1H2* DG3 8 1.771 7.357 5.372 ATOM 258 2H2* DG3 8 0.484 6.848 6.516 ATOM 259 O3* DG3 8 -0.880 8.987 6.529 ATOM 260 H3T DG3 8 -0.683 8.748 7.453 TER ATOM 261 K+ K+ 9 -0.201 -0.355 0.191 TER END REMARK SA-abab QM->MMopt geometry ATOM 1 H5T DG5 1 -0.911 8.642 -1.348 ATOM 2 O5* DG5 1 -1.557 8.015 -0.966 ATOM 3 C5* DG5 1 -2.505 8.755 -0.200 ATOM 4 1H5* DG5 1 -3.425 8.173 -0.129 ATOM 5 2H5* DG5 1 -2.741 9.677 -0.735 ATOM 6 C4* DG5 1 -2.068 9.128 1.236 ATOM 7 H4* DG5 1 -2.649 10.004 1.532 ATOM 8 O4* DG5 1 -2.367 8.069 2.146 ATOM 9 C1* DG5 1 -1.158 7.585 2.721 ATOM 10 H1* DG5 1 -1.037 8.024 3.716 ATOM 11 N9 DG5 1 -1.079 6.106 2.815 ATOM 12 C8 DG5 1 -0.326 5.361 3.692 ATOM 13 H8 DG5 1 0.228 5.809 4.510 ATOM 14 N7 DG5 1 -0.325 4.076 3.448 ATOM 15 C5 DG5 1 -1.141 3.963 2.315 ATOM 16 C6 DG5 1 -1.513 2.821 1.527 ATOM 17 O6 DG5 1 -1.183 1.648 1.680 ATOM 18 N1 DG5 1 -2.334 3.116 0.458 ATOM 19 H1 DG5 1 -2.598 2.353 -0.145 ATOM 20 C2 DG5 1 -2.767 4.369 0.179 ATOM 21 N2 DG5 1 -3.557 4.549 -0.841 ATOM 22 1H2 DG5 1 -3.822 3.788 -1.454 ATOM 23 2H2 DG5 1 -3.796 5.503 -1.048 ATOM 24 N3 DG5 1 -2.455 5.446 0.882 ATOM 25 C4 DG5 1 -1.625 5.193 1.937 ATOM 26 C3* DG5 1 -0.577 9.460 1.398 ATOM 27 H3* DG5 1 -0.136 9.807 0.461 ATOM 28 C2* DG5 1 -0.040 8.100 1.822 ATOM 29 1H2* DG5 1 0.080 7.454 0.954 ATOM 30 2H2* DG5 1 0.895 8.169 2.366 ATOM 31 O3* DG5 1 -0.417 10.414 2.443 ATOM 32 P DG3 2 0.976 11.122 2.740 ATOM 33 O1P DG3 2 0.702 12.223 3.669 ATOM 34 O2P DG3 2 1.592 11.456 1.450 ATOM 35 O5* DG3 2 1.921 10.078 3.480 ATOM 36 C5* DG3 2 1.731 9.731 4.847 ATOM 37 1H5* DG3 2 0.694 9.434 5.012 ATOM 38 2H5* DG3 2 1.949 10.594 5.477 ATOM 39 C4* DG3 2 2.645 8.564 5.260 ATOM 40 H4* DG3 2 2.542 8.408 6.336 ATOM 41 O4* DG3 2 2.258 7.376 4.571 ATOM 42 C1* DG3 2 3.421 6.772 4.026 ATOM 43 H1* DG3 2 3.888 6.143 4.790 ATOM 44 N9 DG3 2 3.063 5.933 2.858 ATOM 45 C8 DG3 2 2.723 6.320 1.584 ATOM 46 H8 DG3 2 2.754 7.355 1.261 ATOM 47 N7 DG3 2 2.306 5.346 0.819 ATOM 48 C5 DG3 2 2.453 4.213 1.629 ATOM 49 C6 DG3 2 2.190 2.825 1.372 ATOM 50 O6 DG3 2 1.706 2.306 0.366 ATOM 51 N1 DG3 2 2.539 1.989 2.411 ATOM 52 H1 DG3 2 2.496 1.000 2.227 ATOM 53 C2 DG3 2 3.050 2.432 3.586 ATOM 54 N2 DG3 2 3.387 1.536 4.473 ATOM 55 1H2 DG3 2 3.244 0.546 4.306 ATOM 56 2H2 DG3 2 3.760 1.868 5.350 ATOM 57 N3 DG3 2 3.269 3.709 3.890 ATOM 58 C4 DG3 2 2.956 4.559 2.863 ATOM 59 C3* DG3 2 4.129 8.817 4.933 ATOM 60 H3* DG3 2 4.313 9.870 4.699 ATOM 61 C2* DG3 2 4.363 7.934 3.713 ATOM 62 1H2* DG3 2 4.052 8.462 2.811 ATOM 63 2H2* DG3 2 5.400 7.605 3.632 ATOM 64 O3* DG3 2 4.960 8.382 5.998 ATOM 65 H3T DG3 2 5.884 8.597 5.775 TER ATOM 66 H5T DG5 3 0.394 8.347 -5.085 ATOM 67 O5* DG5 3 -0.347 8.135 -5.690 ATOM 68 C5* DG5 3 -1.522 7.941 -4.919 ATOM 69 1H5* DG5 3 -1.890 8.905 -4.564 ATOM 70 2H5* DG5 3 -1.298 7.310 -4.058 ATOM 71 C4* DG5 3 -2.608 7.267 -5.775 ATOM 72 H4* DG5 3 -2.770 7.873 -6.668 ATOM 73 O4* DG5 3 -2.163 5.959 -6.144 ATOM 74 C1* DG5 3 -2.945 4.984 -5.465 ATOM 75 H1* DG5 3 -3.694 4.594 -6.159 ATOM 76 N9 DG5 3 -2.105 3.856 -4.986 ATOM 77 C8 DG5 3 -2.054 2.582 -5.502 ATOM 78 H8 DG5 3 -2.639 2.282 -6.365 ATOM 79 N7 DG5 3 -1.242 1.772 -4.873 ATOM 80 C5 DG5 3 -0.715 2.573 -3.853 ATOM 81 C6 DG5 3 0.203 2.270 -2.790 ATOM 82 O6 DG5 3 0.737 1.194 -2.524 ATOM 83 N1 DG5 3 0.474 3.335 -1.955 ATOM 84 H1 DG5 3 1.080 3.160 -1.169 ATOM 85 C2 DG5 3 -0.101 4.552 -2.094 ATOM 86 N2 DG5 3 0.126 5.455 -1.181 ATOM 87 1H2 DG5 3 0.792 5.304 -0.436 ATOM 88 2H2 DG5 3 -0.481 6.268 -1.190 ATOM 89 N3 DG5 3 -0.947 4.874 -3.059 ATOM 90 C4 DG5 3 -1.229 3.847 -3.917 ATOM 91 C3* DG5 3 -3.944 7.077 -5.042 ATOM 92 H3* DG5 3 -4.120 7.865 -4.306 ATOM 93 C2* DG5 3 -3.696 5.736 -4.365 ATOM 94 1H2* DG5 3 -3.098 5.908 -3.476 ATOM 95 2H2* DG5 3 -4.604 5.225 -4.072 ATOM 96 O3* DG5 3 -4.983 7.050 -6.013 ATOM 97 P DG3 4 -6.453 6.515 -5.715 ATOM 98 O1P DG3 4 -7.366 7.244 -6.603 ATOM 99 O2P DG3 4 -6.702 6.566 -4.268 ATOM 100 O5* DG3 4 -6.420 4.989 -6.167 ATOM 101 C5* DG3 4 -6.209 4.634 -7.530 ATOM 102 1H5* DG3 4 -5.239 5.013 -7.857 ATOM 103 2H5* DG3 4 -6.977 5.092 -8.154 ATOM 104 C4* DG3 4 -6.235 3.112 -7.753 ATOM 105 H4* DG3 4 -5.999 2.914 -8.801 ATOM 106 O4* DG3 4 -5.267 2.483 -6.914 ATOM 107 C1* DG3 4 -5.925 1.591 -6.021 ATOM 108 H1* DG3 4 -5.836 0.573 -6.413 ATOM 109 N9 DG3 4 -5.281 1.661 -4.689 ATOM 110 C8 DG3 4 -5.343 2.667 -3.757 ATOM 111 H8 DG3 4 -5.973 3.539 -3.892 ATOM 112 N7 DG3 4 -4.546 2.503 -2.733 ATOM 113 C5 DG3 4 -3.952 1.258 -2.981 ATOM 114 C6 DG3 4 -2.977 0.502 -2.241 ATOM 115 O6 DG3 4 -2.375 0.814 -1.213 ATOM 116 N1 DG3 4 -2.699 -0.734 -2.788 ATOM 117 H1 DG3 4 -2.136 -1.357 -2.233 ATOM 118 C2 DG3 4 -3.238 -1.174 -3.952 ATOM 119 N2 DG3 4 -2.921 -2.374 -4.354 ATOM 120 1H2 DG3 4 -2.295 -2.965 -3.819 ATOM 121 2H2 DG3 4 -3.322 -2.691 -5.223 ATOM 122 N3 DG3 4 -4.097 -0.490 -4.702 ATOM 123 C4 DG3 4 -4.428 0.720 -4.157 ATOM 124 C3* DG3 4 -7.601 2.491 -7.421 ATOM 125 H3* DG3 4 -8.395 3.241 -7.461 ATOM 126 C2* DG3 4 -7.407 1.973 -6.005 ATOM 127 1H2* DG3 4 -7.607 2.774 -5.294 ATOM 128 2H2* DG3 4 -8.041 1.111 -5.792 ATOM 129 O3* DG3 4 -7.890 1.407 -8.291 ATOM 130 H3T DG3 4 -8.787 1.085 -8.092 TER ATOM 131 H5T DG5 5 -1.968 -9.686 1.710 ATOM 132 O5* DG5 5 -1.805 -9.952 0.778 ATOM 133 C5* DG5 5 -0.457 -9.655 0.453 ATOM 134 1H5* DG5 5 0.203 -10.373 0.944 ATOM 135 2H5* DG5 5 -0.210 -8.651 0.801 ATOM 136 C4* DG5 5 -0.246 -9.727 -1.067 ATOM 137 H4* DG5 5 -0.579 -10.705 -1.419 ATOM 138 O4* DG5 5 -1.013 -8.689 -1.683 ATOM 139 C1* DG5 5 -0.128 -7.756 -2.287 ATOM 140 H1* DG5 5 -0.025 -8.007 -3.346 ATOM 141 N9 DG5 5 -0.613 -6.360 -2.171 ATOM 142 C8 DG5 5 -1.001 -5.530 -3.196 ATOM 143 H8 DG5 5 -1.066 -5.868 -4.225 ATOM 144 N7 DG5 5 -1.278 -4.308 -2.828 ATOM 145 C5 DG5 5 -1.053 -4.330 -1.446 ATOM 146 C6 DG5 5 -1.140 -3.290 -0.462 ATOM 147 O6 DG5 5 -1.445 -2.110 -0.626 ATOM 148 N1 DG5 5 -0.810 -3.692 0.815 ATOM 149 H1 DG5 5 -0.825 -2.988 1.536 ATOM 150 C2 DG5 5 -0.477 -4.967 1.129 ATOM 151 N2 DG5 5 -0.208 -5.250 2.373 ATOM 152 1H2 DG5 5 -0.226 -4.541 3.096 ATOM 153 2H2 DG5 5 0.037 -6.202 2.579 ATOM 154 N3 DG5 5 -0.401 -5.964 0.258 ATOM 155 C4 DG5 5 -0.681 -5.587 -1.028 ATOM 156 C3* DG5 5 1.215 -9.501 -1.489 ATOM 157 H3* DG5 5 1.919 -9.839 -0.725 ATOM 158 C2* DG5 5 1.233 -7.985 -1.629 ATOM 159 1H2* DG5 5 1.301 -7.538 -0.641 ATOM 160 2H2* DG5 5 2.048 -7.614 -2.240 ATOM 161 O3* DG5 5 1.424 -10.198 -2.715 ATOM 162 P DG3 6 2.672 -9.940 -3.670 ATOM 163 O1P DG3 6 2.929 -11.185 -4.402 ATOM 164 O2P DG3 6 3.766 -9.358 -2.883 ATOM 165 O5* DG3 6 2.168 -8.845 -4.708 ATOM 166 C5* DG3 6 1.154 -9.147 -5.661 ATOM 167 1H5* DG3 6 0.217 -9.360 -5.144 ATOM 168 2H5* DG3 6 1.437 -10.035 -6.230 ATOM 169 C4* DG3 6 0.928 -7.991 -6.647 ATOM 170 H4* DG3 6 0.105 -8.261 -7.312 ATOM 171 O4* DG3 6 0.599 -6.805 -5.928 ATOM 172 C1* DG3 6 1.562 -5.798 -6.213 ATOM 173 H1* DG3 6 1.161 -5.136 -6.987 ATOM 174 N9 DG3 6 1.837 -5.012 -4.989 ATOM 175 C8 DG3 6 2.514 -5.398 -3.858 ATOM 176 H8 DG3 6 2.994 -6.367 -3.777 ATOM 177 N7 DG3 6 2.492 -4.519 -2.891 ATOM 178 C5 DG3 6 1.778 -3.446 -3.443 ATOM 179 C6 DG3 6 1.394 -2.174 -2.893 ATOM 180 O6 DG3 6 1.581 -1.733 -1.759 ATOM 181 N1 DG3 6 0.722 -1.362 -3.783 ATOM 182 H1 DG3 6 0.545 -0.416 -3.487 ATOM 183 C2 DG3 6 0.418 -1.732 -5.051 ATOM 184 N2 DG3 6 -0.195 -0.859 -5.803 ATOM 185 1H2 DG3 6 -0.488 0.040 -5.440 ATOM 186 2H2 DG3 6 -0.422 -1.136 -6.746 ATOM 187 N3 DG3 6 0.717 -2.909 -5.594 ATOM 188 C4 DG3 6 1.404 -3.728 -4.739 ATOM 189 C3* DG3 6 2.177 -7.688 -7.493 ATOM 190 H3* DG3 6 2.861 -8.541 -7.514 ATOM 191 C2* DG3 6 2.800 -6.503 -6.771 ATOM 192 1H2* DG3 6 3.449 -6.864 -5.973 ATOM 193 2H2* DG3 6 3.359 -5.855 -7.448 ATOM 194 O3* DG3 6 1.809 -7.302 -8.808 ATOM 195 H3T DG3 6 2.621 -7.147 -9.322 TER ATOM 196 H5T DG5 7 6.772 -7.030 2.391 ATOM 197 O5* DG5 7 6.592 -6.969 3.353 ATOM 198 C5* DG5 7 5.222 -7.258 3.577 ATOM 199 1H5* DG5 7 5.051 -8.330 3.468 ATOM 200 2H5* DG5 7 4.608 -6.724 2.850 ATOM 201 C4* DG5 7 4.827 -6.816 4.994 ATOM 202 H4* DG5 7 5.520 -7.272 5.703 ATOM 203 O4* DG5 7 4.917 -5.392 5.063 ATOM 204 C1* DG5 7 3.617 -4.848 5.247 ATOM 205 H1* DG5 7 3.476 -4.636 6.310 ATOM 206 N9 DG5 7 3.429 -3.592 4.479 ATOM 207 C8 DG5 7 3.298 -2.323 4.990 ATOM 208 H8 DG5 7 3.389 -2.111 6.051 ATOM 209 N7 DG5 7 3.053 -1.400 4.097 ATOM 210 C5 DG5 7 3.015 -2.119 2.896 ATOM 211 C6 DG5 7 2.742 -1.694 1.552 ATOM 212 O6 DG5 7 2.477 -0.565 1.148 ATOM 213 N1 DG5 7 2.762 -2.712 0.623 ATOM 214 H1 DG5 7 2.540 -2.469 -0.330 ATOM 215 C2 DG5 7 3.051 -3.997 0.935 ATOM 216 N2 DG5 7 3.044 -4.884 -0.020 ATOM 217 1H2 DG5 7 2.834 -4.636 -0.979 ATOM 218 2H2 DG5 7 3.256 -5.830 0.243 ATOM 219 N3 DG5 7 3.327 -4.432 2.156 ATOM 220 C4 DG5 7 3.275 -3.452 3.112 ATOM 221 C3* DG5 7 3.388 -7.183 5.383 ATOM 222 H3* DG5 7 3.049 -8.096 4.886 ATOM 223 C2* DG5 7 2.639 -5.961 4.870 ATOM 224 1H2* DG5 7 2.504 -6.062 3.798 ATOM 225 2H2* DG5 7 1.668 -5.822 5.332 ATOM 226 O3* DG5 7 3.357 -7.336 6.798 ATOM 227 P DG3 8 2.017 -7.345 7.656 ATOM 228 O1P DG3 8 2.276 -8.155 8.851 ATOM 229 O2P DG3 8 0.892 -7.724 6.791 ATOM 230 O5* DG3 8 1.822 -5.833 8.109 ATOM 231 C5* DG3 8 2.748 -5.212 8.994 ATOM 232 1H5* DG3 8 3.731 -5.174 8.523 ATOM 233 2H5* DG3 8 2.835 -5.800 9.909 ATOM 234 C4* DG3 8 2.330 -3.781 9.371 ATOM 235 H4* DG3 8 3.117 -3.345 9.990 ATOM 236 O4* DG3 8 2.159 -3.001 8.189 ATOM 237 C1* DG3 8 0.813 -2.545 8.116 ATOM 238 H1* DG3 8 0.773 -1.512 8.475 ATOM 239 N9 DG3 8 0.351 -2.593 6.710 ATOM 240 C8 DG3 8 0.060 -3.692 5.940 ATOM 241 H8 DG3 8 0.079 -4.699 6.343 ATOM 242 N7 DG3 8 -0.191 -3.420 4.686 ATOM 243 C5 DG3 8 -0.109 -2.021 4.635 ATOM 244 C6 DG3 8 -0.270 -1.094 3.546 ATOM 245 O6 DG3 8 -0.481 -1.328 2.356 ATOM 246 N1 DG3 8 -0.161 0.229 3.921 ATOM 247 H1 DG3 8 -0.382 0.917 3.220 ATOM 248 C2 DG3 8 0.116 0.629 5.187 ATOM 249 N2 DG3 8 0.157 1.911 5.427 ATOM 250 1H2 DG3 8 0.018 2.595 4.693 ATOM 251 2H2 DG3 8 0.366 2.196 6.372 ATOM 252 N3 DG3 8 0.316 -0.189 6.217 ATOM 253 C4 DG3 8 0.185 -1.508 5.880 ATOM 254 C3* DG3 8 1.003 -3.740 10.143 ATOM 255 H3* DG3 8 0.787 -4.704 10.612 ATOM 256 C2* DG3 8 -0.016 -3.417 9.062 ATOM 257 1H2* DG3 8 -0.338 -4.338 8.577 ATOM 258 2H2* DG3 8 -0.877 -2.876 9.456 ATOM 259 O3* DG3 8 1.018 -2.702 11.109 ATOM 260 H3T DG3 8 0.161 -2.704 11.570 TER ATOM 261 K+ K+ 9 0.121 0.039 -0.092 TER END REMARK SA-abab-2 QM->MMopt geometry ATOM 1 H5T DG5 1 -1.962 -0.454 -7.464 ATOM 2 O5* DG5 1 -2.222 -1.010 -8.230 ATOM 3 C5* DG5 1 -2.639 -0.153 -9.284 ATOM 4 1H5* DG5 1 -3.610 0.280 -9.033 ATOM 5 2H5* DG5 1 -2.757 -0.736 -10.199 ATOM 6 C4* DG5 1 -1.652 0.997 -9.553 ATOM 7 H4* DG5 1 -1.997 1.543 -10.435 ATOM 8 O4* DG5 1 -1.639 1.875 -8.432 ATOM 9 C1* DG5 1 -0.304 2.037 -7.972 ATOM 10 H1* DG5 1 0.147 2.910 -8.455 ATOM 11 N9 DG5 1 -0.283 2.199 -6.499 ATOM 12 C8 DG5 1 0.289 3.207 -5.760 ATOM 13 H8 DG5 1 0.839 4.026 -6.215 ATOM 14 N7 DG5 1 0.088 3.107 -4.471 ATOM 15 C5 DG5 1 -0.649 1.922 -4.346 ATOM 16 C6 DG5 1 -1.162 1.240 -3.190 ATOM 17 O6 DG5 1 -1.079 1.569 -2.008 ATOM 18 N1 DG5 1 -1.810 0.056 -3.477 ATOM 19 H1 DG5 1 -2.178 -0.467 -2.698 ATOM 20 C2 DG5 1 -1.975 -0.415 -4.736 ATOM 21 N2 DG5 1 -2.609 -1.541 -4.902 ATOM 22 1H2 DG5 1 -2.980 -2.064 -4.117 ATOM 23 2H2 DG5 1 -2.708 -1.888 -5.841 ATOM 24 N3 DG5 1 -1.537 0.188 -5.835 ATOM 25 C4 DG5 1 -0.869 1.355 -5.579 ATOM 26 C3* DG5 1 -0.207 0.534 -9.789 ATOM 27 H3* DG5 1 -0.174 -0.525 -10.056 ATOM 28 C2* DG5 1 0.442 0.787 -8.432 ATOM 29 1H2* DG5 1 0.260 -0.058 -7.769 ATOM 30 2H2* DG5 1 1.509 0.970 -8.501 ATOM 31 O3* DG5 1 0.375 1.339 -10.806 ATOM 32 P DG3 2 1.829 1.050 -11.377 ATOM 33 O1P DG3 2 1.909 1.691 -12.694 ATOM 34 O2P DG3 2 2.070 -0.397 -11.299 ATOM 35 O5* DG3 2 2.848 1.781 -10.403 ATOM 36 C5* DG3 2 2.896 3.199 -10.307 ATOM 37 1H5* DG3 2 1.887 3.596 -10.181 ATOM 38 2H5* DG3 2 3.321 3.617 -11.222 ATOM 39 C4* DG3 2 3.742 3.642 -9.102 ATOM 40 H4* DG3 2 3.817 4.731 -9.110 ATOM 41 O4* DG3 2 3.114 3.219 -7.891 ATOM 42 C1* DG3 2 4.100 2.606 -7.076 ATOM 43 H1* DG3 2 4.642 3.384 -6.529 ATOM 44 N9 DG3 2 3.489 1.674 -6.100 ATOM 45 C8 DG3 2 3.059 0.380 -6.280 ATOM 46 H8 DG3 2 3.138 -0.137 -7.231 ATOM 47 N7 DG3 2 2.521 -0.160 -5.219 ATOM 48 C5 DG3 2 2.646 0.838 -4.246 ATOM 49 C6 DG3 2 2.262 0.866 -2.861 ATOM 50 O6 DG3 2 1.690 -0.004 -2.203 ATOM 51 N1 DG3 2 2.588 2.041 -2.217 ATOM 52 H1 DG3 2 2.431 2.071 -1.223 ATOM 53 C2 DG3 2 3.197 3.085 -2.831 ATOM 54 N2 DG3 2 3.472 4.137 -2.109 ATOM 55 1H2 DG3 2 3.216 4.191 -1.130 ATOM 56 2H2 DG3 2 3.933 4.906 -2.569 ATOM 57 N3 DG3 2 3.564 3.111 -4.109 ATOM 58 C4 DG3 2 3.259 1.953 -4.771 ATOM 59 C3* DG3 2 5.157 3.033 -9.120 ATOM 60 H3* DG3 2 5.398 2.601 -10.096 ATOM 61 C2* DG3 2 5.069 1.948 -8.055 ATOM 62 1H2* DG3 2 6.037 1.744 -7.594 ATOM 63 2H2* DG3 2 4.644 1.041 -8.486 ATOM 64 O3* DG3 2 6.139 3.982 -8.731 ATOM 65 H3T DG3 2 6.214 4.661 -9.426 TER ATOM 66 H5T DG5 3 6.058 5.231 8.098 ATOM 67 O5* DG5 3 5.180 4.861 7.869 ATOM 68 C5* DG5 3 5.065 4.797 6.457 ATOM 69 1H5* DG5 3 5.971 4.357 6.036 ATOM 70 2H5* DG5 3 4.222 4.159 6.193 ATOM 71 C4* DG5 3 4.857 6.187 5.836 ATOM 72 H4* DG5 3 5.679 6.835 6.145 ATOM 73 O4* DG5 3 4.860 6.044 4.419 ATOM 74 C1* DG5 3 3.554 6.300 3.913 ATOM 75 H1* DG5 3 3.537 7.306 3.487 ATOM 76 N9 DG5 3 3.216 5.320 2.849 ATOM 77 C8 DG5 3 3.136 5.561 1.498 ATOM 78 H8 DG5 3 3.295 6.548 1.074 ATOM 79 N7 DG5 3 2.881 4.503 0.773 ATOM 80 C5 DG5 3 2.758 3.482 1.722 ATOM 81 C6 DG5 3 2.451 2.086 1.571 ATOM 82 O6 DG5 3 2.234 1.457 0.538 ATOM 83 N1 DG5 3 2.373 1.395 2.762 ATOM 84 H1 DG5 3 2.130 0.419 2.713 ATOM 85 C2 DG5 3 2.597 1.968 3.967 ATOM 86 N2 DG5 3 2.483 1.229 5.034 ATOM 87 1H2 DG5 3 2.601 1.691 5.921 ATOM 88 2H2 DG5 3 2.236 0.248 4.984 ATOM 89 N3 DG5 3 2.905 3.244 4.152 ATOM 90 C4 DG5 3 2.961 3.968 2.993 ATOM 91 C3* DG5 3 3.519 6.838 6.213 ATOM 92 H3* DG5 3 3.183 6.517 7.201 ATOM 93 C2* DG5 3 2.606 6.299 5.115 ATOM 94 1H2* DG5 3 2.274 5.301 5.387 ATOM 95 2H2* DG5 3 1.736 6.924 4.938 ATOM 96 O3* DG5 3 3.676 8.251 6.166 ATOM 97 P DG3 4 2.455 9.247 6.371 ATOM 98 O1P DG3 4 3.007 10.533 6.814 ATOM 99 O2P DG3 4 1.458 8.590 7.226 ATOM 100 O5* DG3 4 1.828 9.446 4.924 ATOM 101 C5* DG3 4 2.555 10.102 3.894 ATOM 102 1H5* DG3 4 2.699 11.152 4.155 ATOM 103 2H5* DG3 4 3.537 9.638 3.784 ATOM 104 C4* DG3 4 1.826 10.013 2.544 ATOM 105 H4* DG3 4 2.408 10.557 1.797 ATOM 106 O4* DG3 4 1.701 8.645 2.152 ATOM 107 C1* DG3 4 0.354 8.413 1.772 ATOM 108 H1* DG3 4 0.226 8.694 0.722 ATOM 109 N9 DG3 4 -0.001 6.984 1.937 ATOM 110 C8 DG3 4 -0.318 6.296 3.084 ATOM 111 H8 DG3 4 -0.361 6.772 4.057 ATOM 112 N7 DG3 4 -0.538 5.020 2.904 ATOM 113 C5 DG3 4 -0.390 4.858 1.521 ATOM 114 C6 DG3 4 -0.504 3.693 0.687 ATOM 115 O6 DG3 4 -0.744 2.531 1.017 ATOM 116 N1 DG3 4 -0.301 3.946 -0.653 ATOM 117 H1 DG3 4 -0.459 3.180 -1.289 ATOM 118 C2 DG3 4 -0.001 5.173 -1.146 ATOM 119 N2 DG3 4 0.158 5.286 -2.436 ATOM 120 1H2 DG3 4 0.388 6.201 -2.794 ATOM 121 2H2 DG3 4 0.109 4.483 -3.052 ATOM 122 N3 DG3 4 0.123 6.279 -0.415 ATOM 123 C4 DG3 4 -0.082 6.058 0.920 ATOM 124 C3* DG3 4 0.407 10.606 2.604 ATOM 125 H3* DG3 4 0.265 11.211 3.504 ATOM 126 C2* DG3 4 -0.478 9.367 2.630 ATOM 127 1H2* DG3 4 -0.567 9.004 3.654 ATOM 128 2H2* DG3 4 -1.462 9.551 2.196 ATOM 129 O3* DG3 4 0.128 11.362 1.436 ATOM 130 H3T DG3 4 -0.747 11.778 1.537 TER ATOM 131 H5T DG5 5 0.448 -7.888 -8.094 ATOM 132 O5* DG5 5 0.206 -6.976 -7.834 ATOM 133 C5* DG5 5 0.164 -6.896 -6.418 ATOM 134 1H5* DG5 5 0.028 -5.857 -6.124 ATOM 135 2H5* DG5 5 1.112 -7.246 -6.004 ATOM 136 C4* DG5 5 -0.973 -7.744 -5.828 ATOM 137 H4* DG5 5 -0.849 -8.778 -6.154 ATOM 138 O4* DG5 5 -0.883 -7.668 -4.408 ATOM 139 C1* DG5 5 -1.973 -6.905 -3.901 ATOM 140 H1* DG5 5 -2.705 -7.594 -3.471 ATOM 141 N9 DG5 5 -1.501 -5.981 -2.837 ATOM 142 C8 DG5 5 -1.696 -6.114 -1.483 ATOM 143 H8 DG5 5 -2.269 -6.932 -1.056 ATOM 144 N7 DG5 5 -1.116 -5.194 -0.757 ATOM 145 C5 DG5 5 -0.507 -4.368 -1.708 ATOM 146 C6 DG5 5 0.263 -3.165 -1.559 ATOM 147 O6 DG5 5 0.584 -2.585 -0.524 ATOM 148 N1 DG5 5 0.662 -2.598 -2.750 ATOM 149 H1 DG5 5 1.184 -1.738 -2.700 ATOM 150 C2 DG5 5 0.383 -3.140 -3.958 ATOM 151 N2 DG5 5 0.798 -2.522 -5.026 ATOM 152 1H2 DG5 5 1.334 -1.665 -4.977 ATOM 153 2H2 DG5 5 0.549 -2.932 -5.912 ATOM 154 N3 DG5 5 -0.297 -4.262 -4.142 ATOM 155 C4 DG5 5 -0.738 -4.836 -2.982 ATOM 156 C3* DG5 5 -2.376 -7.247 -6.206 ATOM 157 H3* DG5 5 -2.379 -6.773 -7.190 ATOM 158 C2* DG5 5 -2.640 -6.227 -5.102 ATOM 159 1H2* DG5 5 -3.697 -6.055 -4.924 ATOM 160 2H2* DG5 5 -2.172 -5.285 -5.371 ATOM 161 O3* DG5 5 -3.278 -8.345 -6.172 ATOM 162 P DG3 6 -4.843 -8.164 -6.376 ATOM 163 O1P DG3 6 -5.368 -9.440 -6.875 ATOM 164 O2P DG3 6 -5.065 -6.956 -7.182 ATOM 165 O5* DG3 6 -5.425 -7.913 -4.917 ATOM 166 C5* DG3 6 -5.356 -8.917 -3.910 ATOM 167 1H5* DG3 6 -4.329 -9.276 -3.820 ATOM 168 2H5* DG3 6 -5.991 -9.760 -4.188 ATOM 169 C4* DG3 6 -5.800 -8.380 -2.539 ATOM 170 H4* DG3 6 -5.753 -9.196 -1.814 ATOM 171 O4* DG3 6 -4.925 -7.327 -2.130 ATOM 172 C1* DG3 6 -5.716 -6.212 -1.750 ATOM 173 H1* DG3 6 -6.002 -6.320 -0.699 ATOM 174 N9 DG3 6 -4.966 -4.945 -1.918 ATOM 175 C8 DG3 6 -4.730 -4.219 -3.061 ATOM 176 H8 DG3 6 -5.115 -4.515 -4.031 ATOM 177 N7 DG3 6 -3.981 -3.163 -2.883 ATOM 178 C5 DG3 6 -3.735 -3.167 -1.505 ATOM 179 C6 DG3 6 -2.977 -2.272 -0.675 ATOM 180 O6 DG3 6 -2.327 -1.280 -1.006 ATOM 181 N1 DG3 6 -2.992 -2.608 0.663 ATOM 182 H1 DG3 6 -2.553 -1.963 1.298 ATOM 183 C2 DG3 6 -3.637 -3.696 1.154 ATOM 184 N2 DG3 6 -3.575 -3.910 2.439 ATOM 185 1H2 DG3 6 -3.032 -3.313 3.051 ATOM 186 2H2 DG3 6 -4.041 -4.732 2.794 ATOM 187 N3 DG3 6 -4.343 -4.558 0.426 ATOM 188 C4 DG3 6 -4.354 -4.241 -0.905 ATOM 189 C3* DG3 6 -7.228 -7.806 -2.565 ATOM 190 H3* DG3 6 -7.780 -8.131 -3.452 ATOM 191 C2* DG3 6 -6.982 -6.304 -2.601 ATOM 192 1H2* DG3 6 -7.808 -5.741 -2.164 ATOM 193 2H2* DG3 6 -6.797 -5.986 -3.627 ATOM 194 O3* DG3 6 -7.941 -8.122 -1.378 ATOM 195 H3T DG3 6 -8.238 -9.049 -1.429 TER ATOM 196 H5T DG5 7 -3.520 2.939 8.448 ATOM 197 O5* DG5 7 -3.497 2.041 8.834 ATOM 198 C5* DG5 7 -2.145 1.671 9.058 ATOM 199 1H5* DG5 7 -1.713 2.317 9.825 ATOM 200 2H5* DG5 7 -1.574 1.792 8.139 ATOM 201 C4* DG5 7 -2.061 0.210 9.523 ATOM 202 H4* DG5 7 -2.664 0.102 10.426 ATOM 203 O4* DG5 7 -2.559 -0.650 8.498 ATOM 204 C1* DG5 7 -1.488 -1.405 7.945 ATOM 205 H1* DG5 7 -1.537 -2.421 8.348 ATOM 206 N9 DG5 7 -1.606 -1.468 6.466 ATOM 207 C8 DG5 7 -1.939 -2.565 5.709 ATOM 208 H8 DG5 7 -2.117 -3.543 6.149 ATOM 209 N7 DG5 7 -2.054 -2.327 4.429 ATOM 210 C5 DG5 7 -1.743 -0.966 4.324 ATOM 211 C6 DG5 7 -1.663 -0.103 3.179 ATOM 212 O6 DG5 7 -1.869 -0.376 1.999 ATOM 213 N1 DG5 7 -1.281 1.189 3.473 ATOM 214 H1 DG5 7 -1.188 1.830 2.701 ATOM 215 C2 DG5 7 -1.016 1.616 4.729 ATOM 216 N2 DG5 7 -0.648 2.855 4.894 ATOM 217 1H2 DG5 7 -0.405 3.134 5.830 ATOM 218 2H2 DG5 7 -0.566 3.500 4.118 ATOM 219 N3 DG5 7 -1.093 0.861 5.815 ATOM 220 C4 DG5 7 -1.455 -0.434 5.560 ATOM 221 C3* DG5 7 -0.628 -0.248 9.814 ATOM 222 H3* DG5 7 -0.001 0.585 10.141 ATOM 223 C2* DG5 7 -0.189 -0.776 8.453 ATOM 224 1H2* DG5 7 0.607 -1.512 8.522 ATOM 225 2H2* DG5 7 0.142 0.054 7.834 ATOM 226 O3* DG5 7 -0.679 -1.265 10.807 ATOM 227 P DG3 8 0.625 -2.003 11.327 ATOM 228 O1P DG3 8 0.338 -2.512 12.673 ATOM 229 O2P DG3 8 1.769 -1.098 11.159 ATOM 230 O5* DG3 8 0.838 -3.238 10.351 ATOM 231 C5* DG3 8 -0.090 -4.312 10.290 ATOM 232 1H5* DG3 8 -0.047 -4.891 11.214 ATOM 233 2H5* DG3 8 -1.102 -3.920 10.173 ATOM 234 C4* DG3 8 0.213 -5.232 9.097 ATOM 235 H4* DG3 8 -0.486 -6.070 9.114 ATOM 236 O4* DG3 8 0.057 -4.504 7.878 ATOM 237 C1* DG3 8 1.196 -4.751 7.068 ATOM 238 H1* DG3 8 1.044 -5.686 6.520 ATOM 239 N9 DG3 8 1.407 -3.653 6.096 ATOM 240 C8 DG3 8 2.002 -2.427 6.279 ATOM 241 H8 DG3 8 2.424 -2.118 7.230 ATOM 242 N7 DG3 8 1.989 -1.659 5.222 ATOM 243 C5 DG3 8 1.372 -2.453 4.249 ATOM 244 C6 DG3 8 1.063 -2.194 2.870 ATOM 245 O6 DG3 8 1.252 -1.167 2.217 ATOM 246 N1 DG3 8 0.469 -3.258 2.225 ATOM 247 H1 DG3 8 0.327 -3.163 1.233 ATOM 248 C2 DG3 8 0.183 -4.436 2.832 ATOM 249 N2 DG3 8 -0.356 -5.376 2.105 ATOM 250 1H2 DG3 8 -0.563 -6.254 2.558 ATOM 251 2H2 DG3 8 -0.597 -5.224 1.132 ATOM 252 N3 DG3 8 0.440 -4.721 4.105 ATOM 253 C4 DG3 8 1.037 -3.683 4.769 ATOM 254 C3* DG3 8 1.653 -5.778 9.125 ATOM 255 H3* DG3 8 2.118 -5.624 10.102 ATOM 256 C2* DG3 8 2.348 -4.953 8.051 ATOM 257 1H2* DG3 8 2.678 -4.004 8.475 ATOM 258 2H2* DG3 8 3.184 -5.486 7.594 ATOM 259 O3* DG3 8 1.687 -7.150 8.760 ATOM 260 H3T DG3 8 2.599 -7.474 8.866 TER ATOM 261 K+ K+ 9 -0.043 0.023 0.005 TER END REMARK SA-aaab QM->MMopt geometry ATOM 1 H5T DG5 1 -7.815 5.154 -1.746 ATOM 2 O5* DG5 1 -7.906 4.924 -2.694 ATOM 3 C5* DG5 1 -8.264 3.557 -2.815 ATOM 4 1H5* DG5 1 -9.273 3.406 -2.427 ATOM 5 2H5* DG5 1 -7.574 2.943 -2.238 ATOM 6 C4* DG5 1 -8.219 3.129 -4.290 ATOM 7 H4* DG5 1 -8.890 3.779 -4.854 ATOM 8 O4* DG5 1 -6.886 3.257 -4.783 ATOM 9 C1* DG5 1 -6.331 1.965 -5.002 ATOM 10 H1* DG5 1 -6.328 1.770 -6.078 ATOM 11 N9 DG5 1 -4.933 1.914 -4.504 ATOM 12 C8 DG5 1 -3.790 1.888 -5.265 ATOM 13 H8 DG5 1 -3.814 1.851 -6.350 ATOM 14 N7 DG5 1 -2.682 1.953 -4.576 ATOM 15 C5 DG5 1 -3.121 1.994 -3.249 ATOM 16 C6 DG5 1 -2.390 2.053 -2.013 ATOM 17 O6 DG5 1 -1.174 2.114 -1.841 ATOM 18 N1 DG5 1 -3.188 2.010 -0.889 ATOM 19 H1 DG5 1 -2.726 2.059 0.005 ATOM 20 C2 DG5 1 -4.539 1.959 -0.940 ATOM 21 N2 DG5 1 -5.198 1.870 0.180 ATOM 22 1H2 DG5 1 -4.723 1.757 1.068 ATOM 23 2H2 DG5 1 -6.197 1.763 0.109 ATOM 24 N3 DG5 1 -5.253 1.943 -2.054 ATOM 25 C4 DG5 1 -4.496 1.951 -3.192 ATOM 26 C3* DG5 1 -8.622 1.667 -4.515 ATOM 27 H3* DG5 1 -9.349 1.331 -3.771 ATOM 28 C2* DG5 1 -7.285 0.955 -4.359 ATOM 29 1H2* DG5 1 -7.079 0.799 -3.304 ATOM 30 2H2* DG5 1 -7.256 0.001 -4.874 ATOM 31 O3* DG5 1 -9.148 1.562 -5.833 ATOM 32 P DG3 2 -9.658 0.189 -6.444 ATOM 33 O1P DG3 2 -10.541 0.523 -7.567 ATOM 34 O2P DG3 2 -10.200 -0.629 -5.353 ATOM 35 O5* DG3 2 -8.372 -0.545 -7.019 ATOM 36 C5* DG3 2 -7.672 -0.038 -8.147 ATOM 37 1H5* DG3 2 -7.457 1.022 -7.999 ATOM 38 2H5* DG3 2 -8.289 -0.145 -9.040 ATOM 39 C4* DG3 2 -6.341 -0.775 -8.357 ATOM 40 H4* DG3 2 -5.888 -0.416 -9.283 ATOM 41 O4* DG3 2 -5.461 -0.509 -7.266 ATOM 42 C1* DG3 2 -4.879 -1.736 -6.860 ATOM 43 H1* DG3 2 -4.027 -1.961 -7.509 ATOM 44 N9 DG3 2 -4.410 -1.654 -5.457 ATOM 45 C8 DG3 2 -5.136 -1.720 -4.292 ATOM 46 H8 DG3 2 -6.208 -1.881 -4.280 ATOM 47 N7 DG3 2 -4.430 -1.542 -3.207 ATOM 48 C5 DG3 2 -3.123 -1.402 -3.686 ATOM 49 C6 DG3 2 -1.877 -1.204 -2.997 ATOM 50 O6 DG3 2 -1.682 -1.056 -1.789 ATOM 51 N1 DG3 2 -0.778 -1.181 -3.833 ATOM 52 H1 DG3 2 0.128 -1.132 -3.396 ATOM 53 C2 DG3 2 -0.867 -1.288 -5.183 ATOM 54 N2 DG3 2 0.239 -1.311 -5.873 ATOM 55 1H2 DG3 2 1.147 -1.309 -5.424 ATOM 56 2H2 DG3 2 0.158 -1.406 -6.874 ATOM 57 N3 DG3 2 -1.999 -1.437 -5.866 ATOM 58 C4 DG3 2 -3.101 -1.494 -5.059 ATOM 59 C3* DG3 2 -6.511 -2.304 -8.446 ATOM 60 H3* DG3 2 -7.562 -2.583 -8.567 ATOM 61 C2* DG3 2 -5.964 -2.784 -7.108 ATOM 62 1H2* DG3 2 -6.746 -2.730 -6.351 ATOM 63 2H2* DG3 2 -5.550 -3.793 -7.168 ATOM 64 O3* DG3 2 -5.721 -2.837 -9.498 ATOM 65 H3T DG3 2 -5.909 -3.789 -9.575 TER ATOM 66 H5T DG5 3 2.532 5.051 -8.087 ATOM 67 O5* DG5 3 3.421 4.686 -8.273 ATOM 68 C5* DG5 3 3.286 3.316 -8.608 ATOM 69 1H5* DG5 3 2.861 3.225 -9.609 ATOM 70 2H5* DG5 3 2.618 2.826 -7.901 ATOM 71 C4* DG5 3 4.660 2.630 -8.573 ATOM 72 H4* DG5 3 5.326 3.167 -9.250 ATOM 73 O4* DG5 3 5.179 2.671 -7.243 ATOM 74 C1* DG5 3 5.166 1.364 -6.681 ATOM 75 H1* DG5 3 6.191 0.982 -6.677 ATOM 76 N9 DG5 3 4.668 1.405 -5.281 ATOM 77 C8 DG5 3 5.409 1.244 -4.136 ATOM 78 H8 DG5 3 6.474 1.030 -4.157 ATOM 79 N7 DG5 3 4.734 1.398 -3.027 ATOM 80 C5 DG5 3 3.433 1.656 -3.470 ATOM 81 C6 DG5 3 2.213 1.880 -2.742 ATOM 82 O6 DG5 3 2.040 1.914 -1.525 ATOM 83 N1 DG5 3 1.103 2.043 -3.545 ATOM 84 H1 DG5 3 0.219 2.197 -3.085 ATOM 85 C2 DG5 3 1.157 2.024 -4.897 ATOM 86 N2 DG5 3 0.048 2.143 -5.567 ATOM 87 1H2 DG5 3 -0.853 2.178 -5.106 ATOM 88 2H2 DG5 3 0.112 2.050 -6.568 ATOM 89 N3 DG5 3 2.260 1.846 -5.606 ATOM 90 C4 DG5 3 3.379 1.653 -4.845 ATOM 91 C3* DG5 3 4.614 1.152 -8.974 ATOM 92 H3* DG5 3 3.808 0.953 -9.685 ATOM 93 C2* DG5 3 4.356 0.477 -7.632 ATOM 94 1H2* DG5 3 3.291 0.498 -7.419 ATOM 95 2H2* DG5 3 4.704 -0.550 -7.606 ATOM 96 O3* DG5 3 5.879 0.813 -9.528 ATOM 97 P DG3 4 6.236 -0.654 -10.019 ATOM 98 O1P DG3 4 7.354 -0.532 -10.960 ATOM 99 O2P DG3 4 5.002 -1.301 -10.485 ATOM 100 O5* DG3 4 6.749 -1.429 -8.733 ATOM 101 C5* DG3 4 7.963 -1.063 -8.092 ATOM 102 1H5* DG3 4 7.965 0.011 -7.897 ATOM 103 2H5* DG3 4 8.807 -1.298 -8.743 ATOM 104 C4* DG3 4 8.135 -1.795 -6.753 ATOM 105 H4* DG3 4 9.111 -1.535 -6.338 ATOM 106 O4* DG3 4 7.108 -1.387 -5.850 ATOM 107 C1* DG3 4 6.534 -2.550 -5.277 ATOM 108 H1* DG3 4 7.134 -2.855 -4.414 ATOM 109 N9 DG3 4 5.148 -2.280 -4.827 ATOM 110 C8 DG3 4 3.984 -2.252 -5.558 ATOM 111 H8 DG3 4 3.957 -2.460 -6.622 ATOM 112 N7 DG3 4 2.923 -1.926 -4.869 ATOM 113 C5 DG3 4 3.415 -1.769 -3.569 ATOM 114 C6 DG3 4 2.752 -1.428 -2.340 ATOM 115 O6 DG3 4 1.564 -1.159 -2.156 ATOM 116 N1 DG3 4 3.593 -1.397 -1.247 ATOM 117 H1 DG3 4 3.163 -1.270 -0.345 ATOM 118 C2 DG3 4 4.925 -1.642 -1.321 ATOM 119 N2 DG3 4 5.613 -1.602 -0.214 ATOM 120 1H2 DG3 4 5.184 -1.358 0.671 ATOM 121 2H2 DG3 4 6.600 -1.794 -0.277 ATOM 122 N3 DG3 4 5.584 -1.952 -2.433 ATOM 123 C4 DG3 4 4.772 -2.001 -3.532 ATOM 124 C3* DG3 4 8.043 -3.325 -6.897 ATOM 125 H3* DG3 4 8.133 -3.634 -7.943 ATOM 126 C2* DG3 4 6.654 -3.630 -6.352 ATOM 127 1H2* DG3 4 5.912 -3.491 -7.139 ATOM 128 2H2* DG3 4 6.587 -4.634 -5.929 ATOM 129 O3* DG3 4 9.019 -3.969 -6.093 ATOM 130 H3T DG3 4 8.967 -4.929 -6.250 TER ATOM 131 H5T DG5 5 2.084 -3.843 9.287 ATOM 132 O5* DG5 5 2.900 -3.301 9.311 ATOM 133 C5* DG5 5 3.369 -3.139 7.983 ATOM 134 1H5* DG5 5 2.647 -2.560 7.409 ATOM 135 2H5* DG5 5 3.481 -4.118 7.511 ATOM 136 C4* DG5 5 4.729 -2.429 7.961 ATOM 137 H4* DG5 5 5.424 -2.998 8.580 ATOM 138 O4* DG5 5 5.194 -2.395 6.616 ATOM 139 C1* DG5 5 5.148 -1.058 6.132 ATOM 140 H1* DG5 5 6.165 -0.658 6.122 ATOM 141 N9 DG5 5 4.614 -1.041 4.746 ATOM 142 C8 DG5 5 5.336 -0.862 3.591 ATOM 143 H8 DG5 5 6.407 -0.676 3.598 ATOM 144 N7 DG5 5 4.634 -0.961 2.493 ATOM 145 C5 DG5 5 3.337 -1.205 2.956 ATOM 146 C6 DG5 5 2.100 -1.383 2.248 ATOM 147 O6 DG5 5 1.906 -1.370 1.034 ATOM 148 N1 DG5 5 1.004 -1.568 3.064 ATOM 149 H1 DG5 5 0.107 -1.669 2.618 ATOM 150 C2 DG5 5 1.087 -1.607 4.415 ATOM 151 N2 DG5 5 -0.008 -1.772 5.099 ATOM 152 1H2 DG5 5 -0.910 -1.878 4.651 ATOM 153 2H2 DG5 5 0.076 -1.741 6.101 ATOM 154 N3 DG5 5 2.208 -1.471 5.108 ATOM 155 C4 DG5 5 3.312 -1.258 4.331 ATOM 156 C3* DG5 5 4.679 -0.977 8.448 ATOM 157 H3* DG5 5 3.898 -0.831 9.197 ATOM 158 C2* DG5 5 4.352 -0.239 7.154 ATOM 159 1H2* DG5 5 3.281 -0.280 6.984 ATOM 160 2H2* DG5 5 4.666 0.800 7.165 ATOM 161 O3* DG5 5 5.956 -0.646 8.978 ATOM 162 P DG3 6 6.335 0.826 9.431 ATOM 163 O1P DG3 6 7.414 0.711 10.419 ATOM 164 O2P DG3 6 5.104 1.527 9.820 ATOM 165 O5* DG3 6 6.919 1.517 8.123 ATOM 166 C5* DG3 6 8.121 1.051 7.522 ATOM 167 1H5* DG3 6 8.040 -0.020 7.328 ATOM 168 2H5* DG3 6 8.958 1.213 8.203 ATOM 169 C4* DG3 6 8.412 1.760 6.190 ATOM 170 H4* DG3 6 9.363 1.390 5.802 ATOM 171 O4* DG3 6 7.371 1.471 5.257 ATOM 172 C1* DG3 6 6.910 2.696 4.707 ATOM 173 H1* DG3 6 7.527 2.951 3.840 ATOM 174 N9 DG3 6 5.498 2.572 4.276 ATOM 175 C8 DG3 6 4.351 2.621 5.031 ATOM 176 H8 DG3 6 4.362 2.797 6.102 ATOM 177 N7 DG3 6 3.254 2.411 4.352 ATOM 178 C5 DG3 6 3.706 2.244 3.038 ATOM 179 C6 DG3 6 2.999 1.978 1.814 ATOM 180 O6 DG3 6 1.792 1.800 1.640 ATOM 181 N1 DG3 6 3.816 1.907 0.705 ATOM 182 H1 DG3 6 3.361 1.818 -0.189 ATOM 183 C2 DG3 6 5.164 2.043 0.760 ATOM 184 N2 DG3 6 5.832 1.962 -0.357 ATOM 185 1H2 DG3 6 5.370 1.765 -1.237 ATOM 186 2H2 DG3 6 6.835 2.052 -0.304 ATOM 187 N3 DG3 6 5.864 2.276 1.867 ATOM 188 C4 DG3 6 5.076 2.367 2.982 ATOM 189 C3* DG3 6 8.491 3.290 6.336 ATOM 190 H3* DG3 6 8.617 3.585 7.382 ATOM 191 C2* DG3 6 7.146 3.748 5.790 ATOM 192 1H2* DG3 6 6.393 3.685 6.576 ATOM 193 2H2* DG3 6 7.190 4.756 5.376 ATOM 194 O3* DG3 6 9.533 3.819 5.530 ATOM 195 H3T DG3 6 9.619 4.768 5.727 TER ATOM 196 H5T DG5 7 -1.497 3.229 9.820 ATOM 197 O5* DG5 7 -2.271 2.629 9.805 ATOM 198 C5* DG5 7 -2.806 2.625 8.494 ATOM 199 1H5* DG5 7 -3.018 3.649 8.180 ATOM 200 2H5* DG5 7 -2.079 2.197 7.803 ATOM 201 C4* DG5 7 -4.109 1.818 8.434 ATOM 202 H4* DG5 7 -4.809 2.241 9.157 ATOM 203 O4* DG5 7 -4.644 1.931 7.119 ATOM 204 C1* DG5 7 -4.494 0.691 6.438 ATOM 205 H1* DG5 7 -5.472 0.207 6.386 ATOM 206 N9 DG5 7 -4.010 0.931 5.053 ATOM 207 C8 DG5 7 -4.770 0.912 3.908 ATOM 208 H8 DG5 7 -5.834 0.691 3.919 ATOM 209 N7 DG5 7 -4.113 1.203 2.817 ATOM 210 C5 DG5 7 -2.807 1.418 3.268 ATOM 211 C6 DG5 7 -1.602 1.744 2.555 ATOM 212 O6 DG5 7 -1.448 1.927 1.349 ATOM 213 N1 DG5 7 -0.483 1.834 3.355 ATOM 214 H1 DG5 7 0.397 2.015 2.898 ATOM 215 C2 DG5 7 -0.516 1.665 4.697 ATOM 216 N2 DG5 7 0.600 1.747 5.361 ATOM 217 1H2 DG5 7 1.484 1.925 4.902 ATOM 218 2H2 DG5 7 0.556 1.558 6.350 ATOM 219 N3 DG5 7 -1.607 1.394 5.397 ATOM 220 C4 DG5 7 -2.733 1.261 4.634 ATOM 221 C3* DG5 7 -3.932 0.319 8.710 ATOM 222 H3* DG5 7 -3.110 0.133 9.404 ATOM 223 C2* DG5 7 -3.602 -0.197 7.312 ATOM 224 1H2* DG5 7 -2.543 -0.050 7.128 ATOM 225 2H2* DG5 7 -3.832 -1.248 7.179 ATOM 226 O3* DG5 7 -5.157 -0.181 9.233 ATOM 227 P DG3 8 -5.445 -1.732 9.398 ATOM 228 O1P DG3 8 -6.456 -1.882 10.454 ATOM 229 O2P DG3 8 -4.168 -2.437 9.558 ATOM 230 O5* DG3 8 -6.096 -2.171 8.016 ATOM 231 C5* DG3 8 -7.357 -1.658 7.602 ATOM 232 1H5* DG3 8 -7.316 -0.568 7.576 ATOM 233 2H5* DG3 8 -8.127 -1.956 8.314 ATOM 234 C4* DG3 8 -7.747 -2.162 6.202 ATOM 235 H4* DG3 8 -8.733 -1.765 5.954 ATOM 236 O4* DG3 8 -6.790 -1.706 5.246 ATOM 237 C1* DG3 8 -6.315 -2.824 4.511 ATOM 238 H1* DG3 8 -6.958 -2.973 3.637 ATOM 239 N9 DG3 8 -4.926 -2.585 4.055 ATOM 240 C8 DG3 8 -3.753 -2.675 4.764 ATOM 241 H8 DG3 8 -3.722 -2.984 5.803 ATOM 242 N7 DG3 8 -2.689 -2.331 4.087 ATOM 243 C5 DG3 8 -3.191 -2.032 2.815 ATOM 244 C6 DG3 8 -2.534 -1.602 1.610 ATOM 245 O6 DG3 8 -1.342 -1.349 1.430 ATOM 246 N1 DG3 8 -3.385 -1.464 0.531 ATOM 247 H1 DG3 8 -2.965 -1.254 -0.359 ATOM 248 C2 DG3 8 -4.726 -1.663 0.613 ATOM 249 N2 DG3 8 -5.434 -1.540 -0.474 ATOM 250 1H2 DG3 8 -5.003 -1.346 -1.371 ATOM 251 2H2 DG3 8 -6.425 -1.710 -0.403 ATOM 252 N3 DG3 8 -5.381 -2.027 1.710 ATOM 253 C4 DG3 8 -4.556 -2.206 2.784 ATOM 254 C3* DG3 8 -7.788 -3.698 6.120 ATOM 255 H3* DG3 8 -7.840 -4.148 7.115 ATOM 256 C2* DG3 8 -6.472 -4.034 5.433 ATOM 257 1H2* DG3 8 -5.674 -4.077 6.174 ATOM 258 2H2* DG3 8 -6.526 -4.968 4.872 ATOM 259 O3* DG3 8 -8.870 -4.133 5.311 ATOM 260 H3T DG3 8 -8.872 -5.106 5.298 TER ATOM 261 K+ K+ 9 0.178 0.332 -0.216 TER END REMARK 3AA+1SS QM->MMopt geometry ATOM 1 H5T DG5 1 -9.292 1.179 -4.617 ATOM 2 O5* DG5 1 -8.434 1.177 -5.086 ATOM 3 C5* DG5 1 -8.539 1.985 -6.251 ATOM 4 1H5* DG5 1 -8.850 2.989 -5.955 ATOM 5 2H5* DG5 1 -9.311 1.575 -6.904 ATOM 6 C4* DG5 1 -7.229 2.111 -7.059 ATOM 7 H4* DG5 1 -7.438 2.731 -7.935 ATOM 8 O4* DG5 1 -6.243 2.757 -6.252 ATOM 9 C1* DG5 1 -5.157 1.860 -6.062 ATOM 10 H1* DG5 1 -4.370 2.087 -6.787 ATOM 11 N9 DG5 1 -4.598 1.946 -4.702 ATOM 12 C8 DG5 1 -5.248 1.895 -3.494 ATOM 13 H8 DG5 1 -6.331 1.871 -3.424 ATOM 14 N7 DG5 1 -4.447 1.876 -2.459 ATOM 15 C5 DG5 1 -3.169 1.886 -3.036 ATOM 16 C6 DG5 1 -1.856 1.801 -2.457 ATOM 17 O6 DG5 1 -1.546 1.666 -1.274 ATOM 18 N1 DG5 1 -0.832 1.853 -3.382 ATOM 19 H1 DG5 1 0.109 1.832 -3.024 ATOM 20 C2 DG5 1 -1.041 1.935 -4.721 ATOM 21 N2 DG5 1 -0.009 1.901 -5.514 ATOM 22 1H2 DG5 1 0.935 1.795 -5.162 ATOM 23 2H2 DG5 1 -0.207 1.805 -6.500 ATOM 24 N3 DG5 1 -2.231 1.987 -5.304 ATOM 25 C4 DG5 1 -3.259 1.959 -4.406 ATOM 26 C3* DG5 1 -6.601 0.785 -7.532 ATOM 27 H3* DG5 1 -7.353 0.008 -7.678 ATOM 28 C2* DG5 1 -5.680 0.460 -6.357 ATOM 29 1H2* DG5 1 -6.250 0.062 -5.520 ATOM 30 2H2* DG5 1 -4.879 -0.232 -6.603 ATOM 31 O3* DG5 1 -5.897 1.057 -8.747 ATOM 32 P DG3 2 -4.801 0.078 -9.366 ATOM 33 O1P DG3 2 -5.130 -1.299 -8.978 ATOM 34 O2P DG3 2 -4.695 0.386 -10.798 ATOM 35 O5* DG3 2 -3.426 0.472 -8.660 ATOM 36 C5* DG3 2 -2.621 1.562 -9.094 ATOM 37 1H5* DG3 2 -2.560 2.292 -8.287 ATOM 38 2H5* DG3 2 -3.072 2.058 -9.955 ATOM 39 C4* DG3 2 -1.187 1.134 -9.469 ATOM 40 H4* DG3 2 -0.716 1.978 -9.975 ATOM 41 O4* DG3 2 -0.436 0.820 -8.301 ATOM 42 C1* DG3 2 -0.204 -0.584 -8.232 ATOM 43 H1* DG3 2 0.866 -0.764 -8.364 ATOM 44 N9 DG3 2 -0.609 -1.064 -6.889 ATOM 45 C8 DG3 2 -1.872 -1.173 -6.357 ATOM 46 H8 DG3 2 -2.762 -1.025 -6.951 ATOM 47 N7 DG3 2 -1.899 -1.408 -5.072 ATOM 48 C5 DG3 2 -0.544 -1.480 -4.731 ATOM 49 C6 DG3 2 0.101 -1.640 -3.459 ATOM 50 O6 DG3 2 -0.414 -1.709 -2.344 ATOM 51 N1 DG3 2 1.479 -1.686 -3.531 ATOM 52 H1 DG3 2 1.977 -1.838 -2.669 ATOM 53 C2 DG3 2 2.165 -1.585 -4.697 ATOM 54 N2 DG3 2 3.463 -1.712 -4.655 ATOM 55 1H2 DG3 2 3.959 -1.816 -3.778 ATOM 56 2H2 DG3 2 3.947 -1.670 -5.534 ATOM 57 N3 DG3 2 1.616 -1.396 -5.894 ATOM 58 C4 DG3 2 0.249 -1.340 -5.847 ATOM 59 C3* DG3 2 -1.114 -0.097 -10.386 ATOM 60 H3* DG3 2 -2.028 -0.206 -10.975 ATOM 61 C2* DG3 2 -0.952 -1.247 -9.396 ATOM 62 1H2* DG3 2 -1.932 -1.607 -9.085 ATOM 63 2H2* DG3 2 -0.376 -2.070 -9.820 ATOM 64 O3* DG3 2 0.026 -0.031 -11.231 ATOM 65 H3T DG3 2 0.036 -0.822 -11.799 TER ATOM 66 H5T DG5 3 4.851 0.697 -9.604 ATOM 67 O5* DG5 3 5.285 0.742 -8.728 ATOM 68 C5* DG5 3 6.524 1.425 -8.869 ATOM 69 1H5* DG5 3 6.323 2.447 -9.198 ATOM 70 2H5* DG5 3 7.121 0.937 -9.642 ATOM 71 C4* DG5 3 7.366 1.501 -7.575 ATOM 72 H4* DG5 3 8.282 2.047 -7.809 ATOM 73 O4* DG5 3 6.634 2.215 -6.579 ATOM 74 C1* DG5 3 6.381 1.338 -5.489 ATOM 75 H1* DG5 3 7.125 1.511 -4.706 ATOM 76 N9 DG5 3 5.035 1.531 -4.926 ATOM 77 C8 DG5 3 3.826 1.547 -5.574 ATOM 78 H8 DG5 3 3.750 1.500 -6.655 ATOM 79 N7 DG5 3 2.796 1.620 -4.771 ATOM 80 C5 DG5 3 3.374 1.623 -3.496 ATOM 81 C6 DG5 3 2.789 1.610 -2.185 ATOM 82 O6 DG5 3 1.598 1.563 -1.878 ATOM 83 N1 DG5 3 3.716 1.624 -1.161 ATOM 84 H1 DG5 3 3.357 1.615 -0.220 ATOM 85 C2 DG5 3 5.057 1.615 -1.369 ATOM 86 N2 DG5 3 5.844 1.562 -0.333 ATOM 87 1H2 DG5 3 5.485 1.534 0.615 ATOM 88 2H2 DG5 3 6.821 1.396 -0.523 ATOM 89 N3 DG5 3 5.644 1.594 -2.559 ATOM 90 C4 DG5 3 4.746 1.599 -3.587 ATOM 91 C3* DG5 3 7.751 0.148 -6.943 ATOM 92 H3* DG5 3 7.830 -0.645 -7.690 ATOM 93 C2* DG5 3 6.563 -0.081 -6.011 ATOM 94 1H2* DG5 3 5.692 -0.416 -6.570 ATOM 95 2H2* DG5 3 6.755 -0.787 -5.209 ATOM 96 O3* DG5 3 8.988 0.330 -6.248 ATOM 97 P DG3 4 9.521 -0.669 -5.126 ATOM 98 O1P DG3 4 9.016 -2.016 -5.416 ATOM 99 O2P DG3 4 10.975 -0.489 -5.020 ATOM 100 O5* DG3 4 8.846 -0.171 -3.770 ATOM 101 C5* DG3 4 9.371 0.903 -2.998 ATOM 102 1H5* DG3 4 8.628 1.699 -2.953 ATOM 103 2H5* DG3 4 10.268 1.313 -3.463 ATOM 104 C4* DG3 4 9.715 0.481 -1.557 ATOM 105 H4* DG3 4 10.287 1.293 -1.105 ATOM 106 O4* DG3 4 8.527 0.275 -0.798 ATOM 107 C1* DG3 4 8.339 -1.115 -0.550 ATOM 108 H1* DG3 4 8.449 -1.287 0.524 ATOM 109 N9 DG3 4 6.961 -1.496 -0.952 ATOM 110 C8 DG3 4 6.437 -1.647 -2.214 ATOM 111 H8 DG3 4 7.049 -1.588 -3.103 ATOM 112 N7 DG3 4 5.139 -1.811 -2.246 ATOM 113 C5 DG3 4 4.778 -1.781 -0.893 ATOM 114 C6 DG3 4 3.490 -1.834 -0.256 ATOM 115 O6 DG3 4 2.377 -1.876 -0.780 ATOM 116 N1 DG3 4 3.548 -1.801 1.123 ATOM 117 H1 DG3 4 2.672 -1.840 1.620 ATOM 118 C2 DG3 4 4.709 -1.699 1.818 ATOM 119 N2 DG3 4 4.644 -1.720 3.121 ATOM 120 1H2 DG3 4 3.763 -1.822 3.611 ATOM 121 2H2 DG3 4 5.512 -1.643 3.625 ATOM 122 N3 DG3 4 5.919 -1.601 1.273 ATOM 123 C4 DG3 4 5.891 -1.644 -0.095 ATOM 124 C3* DG3 4 10.533 -0.817 -1.459 ATOM 125 H3* DG3 4 11.114 -0.990 -2.367 ATOM 126 C2* DG3 4 9.454 -1.882 -1.275 ATOM 127 1H2* DG3 4 9.122 -2.244 -2.247 ATOM 128 2H2* DG3 4 9.810 -2.721 -0.675 ATOM 129 O3* DG3 4 11.377 -0.788 -0.318 ATOM 130 H3T DG3 4 11.896 -1.611 -0.295 TER ATOM 131 H5T DG5 5 -3.129 -0.157 8.923 ATOM 132 O5* DG5 5 -2.556 -0.922 9.138 ATOM 133 C5* DG5 5 -1.182 -0.609 8.941 ATOM 134 1H5* DG5 5 -0.889 0.220 9.589 ATOM 135 2H5* DG5 5 -1.006 -0.331 7.900 ATOM 136 C4* DG5 5 -0.331 -1.840 9.284 ATOM 137 H4* DG5 5 -0.601 -2.172 10.288 ATOM 138 O4* DG5 5 -0.571 -2.914 8.373 ATOM 139 C1* DG5 5 0.671 -3.412 7.882 ATOM 140 H1* DG5 5 0.631 -4.503 7.793 ATOM 141 N9 DG5 5 1.012 -2.845 6.537 ATOM 142 C8 DG5 5 2.255 -2.533 6.030 ATOM 143 H8 DG5 5 3.168 -2.604 6.611 ATOM 144 N7 DG5 5 2.262 -2.158 4.781 ATOM 145 C5 DG5 5 0.918 -2.236 4.414 ATOM 146 C6 DG5 5 0.280 -1.997 3.150 ATOM 147 O6 DG5 5 0.797 -1.656 2.086 ATOM 148 N1 DG5 5 -1.083 -2.201 3.167 ATOM 149 H1 DG5 5 -1.573 -2.088 2.294 ATOM 150 C2 DG5 5 -1.758 -2.604 4.273 ATOM 151 N2 DG5 5 -3.044 -2.790 4.177 ATOM 152 1H2 DG5 5 -3.545 -2.549 3.330 ATOM 153 2H2 DG5 5 -3.523 -3.126 4.997 ATOM 154 N3 DG5 5 -1.206 -2.866 5.452 ATOM 155 C4 DG5 5 0.145 -2.654 5.475 ATOM 156 C3* DG5 5 1.177 -1.588 9.261 ATOM 157 H3* DG5 5 1.418 -0.914 8.437 ATOM 158 C2* DG5 5 1.668 -3.004 8.969 ATOM 159 1H2* DG5 5 2.702 -3.034 8.636 ATOM 160 2H2* DG5 5 1.542 -3.641 9.848 ATOM 161 O3* DG5 5 1.651 -1.083 10.496 ATOM 162 P DG3 6 3.149 -0.573 10.676 ATOM 163 O1P DG3 6 3.212 0.039 12.007 ATOM 164 O2P DG3 6 4.081 -1.663 10.363 ATOM 165 O5* DG3 6 3.326 0.594 9.610 ATOM 166 C5* DG3 6 3.837 0.340 8.308 ATOM 167 1H5* DG3 6 3.226 0.886 7.598 ATOM 168 2H5* DG3 6 3.772 -0.719 8.061 ATOM 169 C4* DG3 6 5.296 0.787 8.157 ATOM 170 H4* DG3 6 5.918 0.222 8.854 ATOM 171 O4* DG3 6 5.692 0.528 6.812 ATOM 172 C1* DG3 6 5.827 1.757 6.104 ATOM 173 H1* DG3 6 6.896 1.960 5.988 ATOM 174 N9 DG3 6 5.210 1.690 4.751 ATOM 175 C8 DG3 6 5.861 1.771 3.543 ATOM 176 H8 DG3 6 6.939 1.893 3.473 ATOM 177 N7 DG3 6 5.083 1.672 2.497 ATOM 178 C5 DG3 6 3.808 1.512 3.051 ATOM 179 C6 DG3 6 2.521 1.336 2.433 ATOM 180 O6 DG3 6 2.243 1.261 1.236 ATOM 181 N1 DG3 6 1.477 1.239 3.329 ATOM 182 H1 DG3 6 0.548 1.173 2.945 ATOM 183 C2 DG3 6 1.648 1.289 4.671 ATOM 184 N2 DG3 6 0.596 1.212 5.436 ATOM 185 1H2 DG3 6 -0.329 1.065 5.053 ATOM 186 2H2 DG3 6 0.748 1.333 6.422 ATOM 187 N3 DG3 6 2.812 1.448 5.283 ATOM 188 C4 DG3 6 3.872 1.542 4.427 ATOM 189 C3* DG3 6 5.471 2.294 8.393 ATOM 190 H3* DG3 6 4.728 2.676 9.098 ATOM 191 C2* DG3 6 5.254 2.864 6.999 ATOM 192 1H2* DG3 6 4.188 3.007 6.828 ATOM 193 2H2* DG3 6 5.780 3.809 6.856 ATOM 194 O3* DG3 6 6.783 2.597 8.839 ATOM 195 H3T DG3 6 6.844 3.560 8.965 TER ATOM 196 H5T DG5 7 -4.140 1.733 7.946 ATOM 197 O5* DG5 7 -4.435 0.921 8.412 ATOM 198 C5* DG5 7 -5.820 1.096 8.693 ATOM 199 1H5* DG5 7 -5.954 2.060 9.186 ATOM 200 2H5* DG5 7 -6.155 0.321 9.385 ATOM 201 C4* DG5 7 -6.722 1.076 7.440 ATOM 202 H4* DG5 7 -7.616 1.665 7.656 ATOM 203 O4* DG5 7 -6.010 1.655 6.343 ATOM 204 C1* DG5 7 -5.718 0.633 5.397 ATOM 205 H1* DG5 7 -6.429 0.717 4.573 ATOM 206 N9 DG5 7 -4.360 0.748 4.836 ATOM 207 C8 DG5 7 -3.144 0.471 5.413 ATOM 208 H8 DG5 7 -3.045 0.140 6.439 ATOM 209 N7 DG5 7 -2.126 0.641 4.614 ATOM 210 C5 DG5 7 -2.720 1.014 3.403 ATOM 211 C6 DG5 7 -2.154 1.295 2.116 ATOM 212 O6 DG5 7 -0.968 1.301 1.790 ATOM 213 N1 DG5 7 -3.093 1.568 1.140 ATOM 214 H1 DG5 7 -2.747 1.750 0.211 ATOM 215 C2 DG5 7 -4.431 1.584 1.377 ATOM 216 N2 DG5 7 -5.242 1.733 0.369 ATOM 217 1H2 DG5 7 -4.900 1.799 -0.583 ATOM 218 2H2 DG5 7 -6.219 1.569 0.560 ATOM 219 N3 DG5 7 -4.997 1.366 2.557 ATOM 220 C4 DG5 7 -4.086 1.075 3.533 ATOM 221 C3* DG5 7 -7.159 -0.320 6.952 ATOM 222 H3* DG5 7 -7.292 -1.023 7.777 ATOM 223 C2* DG5 7 -5.962 -0.702 6.086 ATOM 224 1H2* DG5 7 -5.123 -0.990 6.719 ATOM 225 2H2* DG5 7 -6.163 -1.496 5.371 ATOM 226 O3* DG5 7 -8.392 -0.116 6.251 ATOM 227 P DG3 8 -8.955 -1.060 5.094 ATOM 228 O1P DG3 8 -10.410 -0.864 5.036 ATOM 229 O2P DG3 8 -8.453 -2.425 5.289 ATOM 230 O5* DG3 8 -8.325 -0.485 3.750 ATOM 231 C5* DG3 8 -8.804 0.708 3.138 ATOM 232 1H5* DG3 8 -8.036 1.478 3.210 ATOM 233 2H5* DG3 8 -9.688 1.077 3.662 ATOM 234 C4* DG3 8 -9.172 0.523 1.654 ATOM 235 H4* DG3 8 -9.717 1.414 1.338 ATOM 236 O4* DG3 8 -8.004 0.388 0.851 ATOM 237 C1* DG3 8 -7.878 -0.958 0.403 ATOM 238 H1* DG3 8 -8.006 -0.970 -0.683 ATOM 239 N9 DG3 8 -6.513 -1.436 0.726 ATOM 240 C8 DG3 8 -5.968 -1.736 1.952 ATOM 241 H8 DG3 8 -6.557 -1.766 2.858 ATOM 242 N7 DG3 8 -4.673 -1.918 1.936 ATOM 243 C5 DG3 8 -4.339 -1.750 0.589 ATOM 244 C6 DG3 8 -3.066 -1.755 -0.078 ATOM 245 O6 DG3 8 -1.942 -1.856 0.413 ATOM 246 N1 DG3 8 -3.155 -1.601 -1.446 ATOM 247 H1 DG3 8 -2.295 -1.665 -1.968 ATOM 248 C2 DG3 8 -4.331 -1.431 -2.102 ATOM 249 N2 DG3 8 -4.303 -1.375 -3.404 ATOM 250 1H2 DG3 8 -3.432 -1.416 -3.921 ATOM 251 2H2 DG3 8 -5.192 -1.296 -3.868 ATOM 252 N3 DG3 8 -5.526 -1.364 -1.524 ATOM 253 C4 DG3 8 -5.467 -1.525 -0.167 ATOM 254 C3* DG3 8 -10.042 -0.713 1.387 ATOM 255 H3* DG3 8 -10.614 -0.994 2.275 ATOM 256 C2* DG3 8 -9.012 -1.781 1.030 ATOM 257 1H2* DG3 8 -8.679 -2.290 1.934 ATOM 258 2H2* DG3 8 -9.410 -2.510 0.323 ATOM 259 O3* DG3 8 -10.905 -0.489 0.283 ATOM 260 H3T DG3 8 -11.419 -1.300 0.127 TER ATOM 261 K+ K+ 9 0.264 -0.165 -0.155 TER END REMARK AS QM->MMopt geometry ATOM 1 H5T DG5 1 -7.808 1.412 6.129 ATOM 2 O5* DG5 1 -7.775 0.589 5.604 ATOM 3 C5* DG5 1 -9.107 0.114 5.438 ATOM 4 1H5* DG5 1 -9.711 0.907 4.990 ATOM 5 2H5* DG5 1 -9.530 -0.107 6.420 ATOM 6 C4* DG5 1 -9.248 -1.145 4.555 ATOM 7 H4* DG5 1 -10.309 -1.400 4.507 ATOM 8 O4* DG5 1 -8.770 -0.865 3.240 ATOM 9 C1* DG5 1 -7.642 -1.692 2.980 ATOM 10 H1* DG5 1 -7.948 -2.548 2.373 ATOM 11 N9 DG5 1 -6.570 -0.957 2.291 ATOM 12 C8 DG5 1 -6.213 0.360 2.428 ATOM 13 H8 DG5 1 -6.780 1.047 3.048 ATOM 14 N7 DG5 1 -5.146 0.694 1.751 ATOM 15 C5 DG5 1 -4.758 -0.505 1.142 ATOM 16 C6 DG5 1 -3.635 -0.826 0.307 ATOM 17 O6 DG5 1 -2.717 -0.090 -0.054 ATOM 18 N1 DG5 1 -3.604 -2.145 -0.105 ATOM 19 H1 DG5 1 -2.848 -2.415 -0.714 ATOM 20 C2 DG5 1 -4.526 -3.068 0.274 ATOM 21 N2 DG5 1 -4.355 -4.302 -0.108 ATOM 22 1H2 DG5 1 -3.578 -4.577 -0.699 ATOM 23 2H2 DG5 1 -4.955 -4.991 0.320 ATOM 24 N3 DG5 1 -5.569 -2.822 1.058 ATOM 25 C4 DG5 1 -5.634 -1.517 1.458 ATOM 26 C3* DG5 1 -8.469 -2.377 5.049 ATOM 27 H3* DG5 1 -8.346 -2.368 6.135 ATOM 28 C2* DG5 1 -7.143 -2.200 4.327 ATOM 29 1H2* DG5 1 -6.527 -1.454 4.828 ATOM 30 2H2* DG5 1 -6.585 -3.124 4.225 ATOM 31 O3* DG5 1 -9.152 -3.548 4.608 ATOM 32 P DG3 2 -8.677 -5.029 4.951 ATOM 33 O1P DG3 2 -9.870 -5.738 5.430 ATOM 34 O2P DG3 2 -7.497 -4.995 5.829 ATOM 35 O5* DG3 2 -8.282 -5.733 3.578 ATOM 36 C5* DG3 2 -7.023 -5.551 2.944 ATOM 37 1H5* DG3 2 -6.277 -5.168 3.640 ATOM 38 2H5* DG3 2 -7.125 -4.853 2.112 ATOM 39 C4* DG3 2 -6.530 -6.905 2.427 ATOM 40 H4* DG3 2 -7.313 -7.357 1.815 ATOM 41 O4* DG3 2 -5.359 -6.699 1.647 ATOM 42 C1* DG3 2 -4.274 -7.400 2.241 ATOM 43 H1* DG3 2 -4.177 -8.372 1.749 ATOM 44 N9 DG3 2 -3.018 -6.630 2.063 ATOM 45 C8 DG3 2 -1.921 -6.997 1.322 ATOM 46 H8 DG3 2 -1.816 -7.988 0.890 ATOM 47 N7 DG3 2 -1.047 -6.042 1.144 ATOM 48 C5 DG3 2 -1.597 -4.963 1.846 ATOM 49 C6 DG3 2 -1.156 -3.603 1.989 ATOM 50 O6 DG3 2 -0.186 -3.049 1.473 ATOM 51 N1 DG3 2 -1.965 -2.837 2.801 ATOM 52 H1 DG3 2 -1.681 -1.883 2.958 ATOM 53 C2 DG3 2 -3.074 -3.315 3.413 ATOM 54 N2 DG3 2 -3.737 -2.512 4.196 ATOM 55 1H2 DG3 2 -3.483 -1.536 4.303 ATOM 56 2H2 DG3 2 -4.532 -2.903 4.668 ATOM 57 N3 DG3 2 -3.539 -4.551 3.288 ATOM 58 C4 DG3 2 -2.765 -5.336 2.475 ATOM 59 C3* DG3 2 -6.163 -7.852 3.584 ATOM 60 H3* DG3 2 -6.672 -7.570 4.509 ATOM 61 C2* DG3 2 -4.658 -7.650 3.703 ATOM 62 1H2* DG3 2 -4.453 -6.779 4.323 ATOM 63 2H2* DG3 2 -4.155 -8.530 4.108 ATOM 64 O3* DG3 2 -6.439 -9.202 3.248 ATOM 65 H3T DG3 2 -6.174 -9.769 3.994 TER ATOM 66 H5T DG5 3 3.287 9.812 0.060 ATOM 67 O5* DG5 3 3.682 8.929 0.138 ATOM 68 C5* DG5 3 5.097 9.086 0.171 ATOM 69 1H5* DG5 3 5.413 9.257 1.202 ATOM 70 2H5* DG5 3 5.363 9.973 -0.407 ATOM 71 C4* DG5 3 5.903 7.897 -0.392 ATOM 72 H4* DG5 3 6.962 8.154 -0.320 ATOM 73 O4* DG5 3 5.651 6.727 0.385 ATOM 74 C1* DG5 3 5.170 5.713 -0.484 ATOM 75 H1* DG5 3 6.012 5.115 -0.848 ATOM 76 N9 DG5 3 4.208 4.827 0.197 ATOM 77 C8 DG5 3 3.247 5.150 1.120 ATOM 78 H8 DG5 3 3.106 6.166 1.471 ATOM 79 N7 DG5 3 2.546 4.128 1.540 ATOM 80 C5 DG5 3 3.073 3.050 0.817 ATOM 81 C6 DG5 3 2.725 1.655 0.791 ATOM 82 O6 DG5 3 1.821 1.077 1.396 ATOM 83 N1 DG5 3 3.527 0.895 -0.041 ATOM 84 H1 DG5 3 3.352 -0.098 -0.066 ATOM 85 C2 DG5 3 4.532 1.421 -0.790 ATOM 86 N2 DG5 3 5.216 0.623 -1.559 ATOM 87 1H2 DG5 3 5.035 -0.374 -1.589 ATOM 88 2H2 DG5 3 5.933 1.043 -2.127 ATOM 89 N3 DG5 3 4.869 2.704 -0.823 ATOM 90 C4 DG5 3 4.103 3.471 0.007 ATOM 91 C3* DG5 3 5.584 7.546 -1.857 ATOM 92 H3* DG5 3 5.181 8.406 -2.399 ATOM 93 C2* DG5 3 4.548 6.440 -1.670 ATOM 94 1H2* DG5 3 3.577 6.858 -1.405 ATOM 95 2H2* DG5 3 4.447 5.790 -2.533 ATOM 96 O3* DG5 3 6.781 7.047 -2.457 ATOM 97 P DG3 4 6.960 6.869 -4.030 ATOM 98 O1P DG3 4 8.337 6.414 -4.258 ATOM 99 O2P DG3 4 6.524 8.107 -4.685 ATOM 100 O5* DG3 4 5.979 5.709 -4.470 ATOM 101 C5* DG3 4 6.227 4.356 -4.118 ATOM 102 1H5* DG3 4 5.275 3.893 -3.906 ATOM 103 2H5* DG3 4 6.814 4.302 -3.200 ATOM 104 C4* DG3 4 6.936 3.547 -5.214 ATOM 105 H4* DG3 4 8.003 3.773 -5.180 ATOM 106 O4* DG3 4 6.703 2.168 -4.925 ATOM 107 C1* DG3 4 5.771 1.617 -5.856 ATOM 108 H1* DG3 4 6.323 0.921 -6.495 ATOM 109 N9 DG3 4 4.680 0.857 -5.174 ATOM 110 C8 DG3 4 4.539 -0.510 -5.133 ATOM 111 H8 DG3 4 5.203 -1.177 -5.674 ATOM 112 N7 DG3 4 3.563 -0.937 -4.376 ATOM 113 C5 DG3 4 2.994 0.241 -3.879 ATOM 114 C6 DG3 4 1.914 0.458 -2.950 ATOM 115 O6 DG3 4 1.233 -0.370 -2.348 ATOM 116 N1 DG3 4 1.645 1.787 -2.697 ATOM 117 H1 DG3 4 0.887 1.996 -2.067 ATOM 118 C2 DG3 4 2.313 2.800 -3.295 ATOM 119 N2 DG3 4 1.991 4.024 -2.987 ATOM 120 1H2 DG3 4 1.330 4.234 -2.248 ATOM 121 2H2 DG3 4 2.494 4.755 -3.460 ATOM 122 N3 DG3 4 3.295 2.647 -4.170 ATOM 123 C4 DG3 4 3.630 1.343 -4.408 ATOM 124 C3* DG3 4 6.407 3.781 -6.638 ATOM 125 H3* DG3 4 6.026 4.797 -6.762 ATOM 126 C2* DG3 4 5.287 2.759 -6.760 ATOM 127 1H2* DG3 4 4.361 3.201 -6.399 ATOM 128 2H2* DG3 4 5.153 2.421 -7.789 ATOM 129 O3* DG3 4 7.416 3.516 -7.598 ATOM 130 H3T DG3 4 7.066 3.732 -8.481 TER ATOM 131 H5T DG5 5 7.887 -2.584 -5.907 ATOM 132 O5* DG5 5 7.417 -3.257 -5.378 ATOM 133 C5* DG5 5 8.186 -4.455 -5.385 ATOM 134 1H5* DG5 5 9.113 -4.286 -4.834 ATOM 135 2H5* DG5 5 8.453 -4.702 -6.415 ATOM 136 C4* DG5 5 7.476 -5.680 -4.765 ATOM 137 H4* DG5 5 8.171 -6.522 -4.803 ATOM 138 O4* DG5 5 7.140 -5.404 -3.406 ATOM 139 C1* DG5 5 5.723 -5.418 -3.278 ATOM 140 H1* DG5 5 5.406 -6.379 -2.862 ATOM 141 N9 DG5 5 5.234 -4.327 -2.420 ATOM 142 C8 DG5 5 5.692 -3.038 -2.331 ATOM 143 H8 DG5 5 6.571 -2.701 -2.873 ATOM 144 N7 DG5 5 4.979 -2.274 -1.545 ATOM 145 C5 DG5 5 3.954 -3.122 -1.107 ATOM 146 C6 DG5 5 2.812 -2.880 -0.271 ATOM 147 O6 DG5 5 2.465 -1.828 0.265 ATOM 148 N1 DG5 5 2.011 -3.991 -0.088 ATOM 149 H1 DG5 5 1.198 -3.875 0.496 ATOM 150 C2 DG5 5 2.256 -5.194 -0.669 ATOM 151 N2 DG5 5 1.382 -6.148 -0.507 ATOM 152 1H2 DG5 5 0.548 -6.018 0.054 ATOM 153 2H2 DG5 5 1.497 -6.964 -1.088 ATOM 154 N3 DG5 5 3.294 -5.462 -1.452 ATOM 155 C4 DG5 5 4.111 -4.383 -1.633 ATOM 156 C3* DG5 5 6.168 -6.091 -5.463 ATOM 157 H3* DG5 5 6.174 -5.825 -6.523 ATOM 158 C2* DG5 5 5.145 -5.282 -4.681 ATOM 159 1H2* DG5 5 5.140 -4.243 -5.009 ATOM 160 2H2* DG5 5 4.141 -5.688 -4.738 ATOM 161 O3* DG5 5 5.981 -7.492 -5.277 ATOM 162 P DG3 6 4.739 -8.301 -5.863 ATOM 163 O1P DG3 6 5.294 -9.461 -6.570 ATOM 164 O2P DG3 6 3.855 -7.398 -6.611 ATOM 165 O5* DG3 6 3.939 -8.888 -4.617 ATOM 166 C5* DG3 6 2.996 -8.129 -3.874 ATOM 167 1H5* DG3 6 2.672 -7.245 -4.423 ATOM 168 2H5* DG3 6 3.436 -7.815 -2.927 ATOM 169 C4* DG3 6 1.761 -8.994 -3.609 ATOM 170 H4* DG3 6 2.077 -9.927 -3.138 ATOM 171 O4* DG3 6 0.883 -8.284 -2.746 ATOM 172 C1* DG3 6 -0.357 -8.080 -3.410 ATOM 173 H1* DG3 6 -1.043 -8.880 -3.117 ATOM 174 N9 DG3 6 -0.933 -6.770 -3.017 ATOM 175 C8 DG3 6 -2.094 -6.553 -2.316 ATOM 176 H8 DG3 6 -2.789 -7.354 -2.080 ATOM 177 N7 DG3 6 -2.264 -5.318 -1.921 ATOM 178 C5 DG3 6 -1.135 -4.660 -2.425 ATOM 179 C6 DG3 6 -0.696 -3.299 -2.289 ATOM 180 O6 DG3 6 -1.209 -2.383 -1.646 ATOM 181 N1 DG3 6 0.474 -3.020 -2.964 ATOM 182 H1 DG3 6 0.818 -2.074 -2.912 ATOM 183 C2 DG3 6 1.150 -3.937 -3.696 ATOM 184 N2 DG3 6 2.222 -3.548 -4.325 ATOM 185 1H2 DG3 6 2.576 -2.601 -4.257 ATOM 186 2H2 DG3 6 2.684 -4.243 -4.884 ATOM 187 N3 DG3 6 0.800 -5.210 -3.828 ATOM 188 C4 DG3 6 -0.351 -5.525 -3.156 ATOM 189 C3* DG3 6 0.994 -9.303 -4.908 ATOM 190 H3* DG3 6 1.640 -9.217 -5.786 ATOM 191 C2* DG3 6 -0.081 -8.224 -4.910 ATOM 192 1H2* DG3 6 0.323 -7.304 -5.332 ATOM 193 2H2* DG3 6 -0.973 -8.532 -5.457 ATOM 194 O3* DG3 6 0.385 -10.583 -4.855 ATOM 195 H3T DG3 6 0.024 -10.787 -5.736 TER ATOM 196 H5T DG5 7 1.333 12.244 1.891 ATOM 197 O5* DG5 7 0.497 11.769 2.073 ATOM 198 C5* DG5 7 0.369 10.690 1.162 ATOM 199 1H5* DG5 7 1.199 9.995 1.296 ATOM 200 2H5* DG5 7 0.394 11.069 0.138 ATOM 201 C4* DG5 7 -0.955 9.946 1.380 ATOM 202 H4* DG5 7 -1.782 10.641 1.221 ATOM 203 O4* DG5 7 -1.026 8.868 0.446 ATOM 204 C1* DG5 7 -1.238 7.679 1.190 ATOM 205 H1* DG5 7 -2.308 7.567 1.394 ATOM 206 N9 DG5 7 -0.770 6.457 0.510 ATOM 207 C8 DG5 7 0.303 6.274 -0.326 ATOM 208 H8 DG5 7 0.963 7.087 -0.609 ATOM 209 N7 DG5 7 0.433 5.047 -0.760 ATOM 210 C5 DG5 7 -0.625 4.361 -0.146 ATOM 211 C6 DG5 7 -1.030 2.981 -0.190 ATOM 212 O6 DG5 7 -0.489 2.036 -0.766 ATOM 213 N1 DG5 7 -2.184 2.718 0.528 ATOM 214 H1 DG5 7 -2.552 1.781 0.472 ATOM 215 C2 DG5 7 -2.839 3.658 1.258 ATOM 216 N2 DG5 7 -3.888 3.297 1.940 ATOM 217 1H2 DG5 7 -4.244 2.350 1.906 ATOM 218 2H2 DG5 7 -4.277 3.980 2.570 ATOM 219 N3 DG5 7 -2.484 4.933 1.354 ATOM 220 C4 DG5 7 -1.370 5.227 0.621 ATOM 221 C3* DG5 7 -1.063 9.331 2.788 ATOM 222 H3* DG5 7 -0.458 9.872 3.518 ATOM 223 C2* DG5 7 -0.522 7.930 2.510 ATOM 224 1H2* DG5 7 0.560 7.948 2.373 ATOM 225 2H2* DG5 7 -0.794 7.201 3.268 ATOM 226 O3* DG5 7 -2.441 9.300 3.158 ATOM 227 P DG3 8 -2.920 9.056 4.653 ATOM 228 O1P DG3 8 -4.385 9.118 4.656 ATOM 229 O2P DG3 8 -2.182 9.981 5.520 ATOM 230 O5* DG3 8 -2.488 7.581 5.026 ATOM 231 C5* DG3 8 -3.139 6.449 4.468 ATOM 232 1H5* DG3 8 -2.414 5.650 4.432 ATOM 233 2H5* DG3 8 -3.446 6.656 3.440 ATOM 234 C4* DG3 8 -4.357 5.968 5.269 ATOM 235 H4* DG3 8 -5.193 6.644 5.093 ATOM 236 O4* DG3 8 -4.667 4.650 4.810 ATOM 237 C1* DG3 8 -4.371 3.696 5.830 ATOM 238 H1* DG3 8 -5.318 3.382 6.278 ATOM 239 N9 DG3 8 -3.675 2.494 5.285 ATOM 240 C8 DG3 8 -4.159 1.209 5.241 ATOM 241 H8 DG3 8 -5.100 0.925 5.700 ATOM 242 N7 DG3 8 -3.410 0.370 4.574 ATOM 243 C5 DG3 8 -2.329 1.154 4.156 ATOM 244 C6 DG3 8 -1.188 0.844 3.333 ATOM 245 O6 DG3 8 -0.914 -0.207 2.757 ATOM 246 N1 DG3 8 -0.313 1.896 3.161 ATOM 247 H1 DG3 8 0.515 1.725 2.613 ATOM 248 C2 DG3 8 -0.500 3.111 3.727 ATOM 249 N2 DG3 8 0.369 4.050 3.483 ATOM 250 1H2 DG3 8 1.145 3.913 2.845 ATOM 251 2H2 DG3 8 0.204 4.938 3.923 ATOM 252 N3 DG3 8 -1.536 3.441 4.484 ATOM 253 C4 DG3 8 -2.443 2.433 4.653 ATOM 254 C3* DG3 8 -4.089 5.852 6.779 ATOM 255 H3* DG3 8 -3.338 6.572 7.111 ATOM 256 C2* DG3 8 -3.578 4.426 6.918 ATOM 257 1H2* DG3 8 -2.508 4.404 6.715 ATOM 258 2H2* DG3 8 -3.780 4.013 7.907 ATOM 259 O3* DG3 8 -5.290 6.020 7.517 ATOM 260 H3T DG3 8 -5.076 5.998 8.467 TER ATOM 261 K+ K+ 9 -0.011 -0.595 0.133 TER END REMARK SA-aaaa QM->MMopt geometry ATOM 1 H5T DG5 1 7.618 0.295 -2.128 ATOM 2 O5* DG5 1 8.491 -0.152 -2.148 ATOM 3 C5* DG5 1 9.380 0.628 -2.937 ATOM 4 1H5* DG5 1 9.099 0.536 -3.988 ATOM 5 2H5* DG5 1 10.395 0.244 -2.824 ATOM 6 C4* DG5 1 9.367 2.121 -2.565 ATOM 7 H4* DG5 1 10.137 2.626 -3.153 ATOM 8 O4* DG5 1 8.090 2.661 -2.892 ATOM 9 C1* DG5 1 7.535 3.284 -1.743 ATOM 10 H1* DG5 1 7.811 4.343 -1.734 ATOM 11 N9 DG5 1 6.061 3.144 -1.734 ATOM 12 C8 DG5 1 5.117 4.135 -1.630 ATOM 13 H8 DG5 1 5.381 5.185 -1.530 ATOM 14 N7 DG5 1 3.883 3.707 -1.688 ATOM 15 C5 DG5 1 4.020 2.320 -1.816 ATOM 16 C6 DG5 1 3.039 1.274 -1.907 ATOM 17 O6 DG5 1 1.812 1.370 -1.918 ATOM 18 N1 DG5 1 3.580 0.006 -1.967 ATOM 19 H1 DG5 1 2.934 -0.765 -2.039 ATOM 20 C2 DG5 1 4.913 -0.235 -1.980 ATOM 21 N2 DG5 1 5.320 -1.472 -2.015 ATOM 22 1H2 DG5 1 4.666 -2.245 -1.975 ATOM 23 2H2 DG5 1 6.311 -1.640 -1.973 ATOM 24 N3 DG5 1 5.856 0.699 -1.928 ATOM 25 C4 DG5 1 5.349 1.966 -1.836 ATOM 26 C3* DG5 1 9.613 2.404 -1.074 ATOM 27 H3* DG5 1 10.112 1.562 -0.587 ATOM 28 C2* DG5 1 8.195 2.600 -0.548 ATOM 29 1H2* DG5 1 8.155 3.228 0.335 ATOM 30 2H2* DG5 1 7.740 1.636 -0.330 ATOM 31 O3* DG5 1 10.377 3.596 -0.957 ATOM 32 P DG3 2 10.897 4.144 0.441 ATOM 33 O1P DG3 2 11.998 5.068 0.152 ATOM 34 O2P DG3 2 11.173 2.992 1.309 ATOM 35 O5* DG3 2 9.702 4.969 1.085 ATOM 36 C5* DG3 2 9.240 6.182 0.505 ATOM 37 1H5* DG3 2 9.990 6.964 0.639 ATOM 38 2H5* DG3 2 9.074 6.040 -0.565 ATOM 39 C4* DG3 2 7.915 6.632 1.141 ATOM 40 H4* DG3 2 7.656 7.616 0.747 ATOM 41 O4* DG3 2 6.880 5.706 0.814 ATOM 42 C1* DG3 2 6.135 5.450 1.993 ATOM 43 H1* DG3 2 5.410 6.257 2.142 ATOM 44 N9 DG3 2 5.411 4.162 1.890 ATOM 45 C8 DG3 2 5.904 2.881 1.961 ATOM 46 H8 DG3 2 6.951 2.667 2.150 ATOM 47 N7 DG3 2 5.011 1.949 1.752 ATOM 48 C5 DG3 2 3.821 2.668 1.591 ATOM 49 C6 DG3 2 2.472 2.228 1.364 ATOM 50 O6 DG3 2 2.057 1.079 1.206 ATOM 51 N1 DG3 2 1.551 3.255 1.320 ATOM 52 H1 DG3 2 0.579 2.998 1.256 ATOM 53 C2 DG3 2 1.890 4.565 1.441 ATOM 54 N2 DG3 2 0.933 5.449 1.437 ATOM 55 1H2 DG3 2 1.202 6.416 1.543 ATOM 56 2H2 DG3 2 -0.043 5.183 1.398 ATOM 57 N3 DG3 2 3.126 5.021 1.622 ATOM 58 C4 DG3 2 4.055 4.020 1.696 ATOM 59 C3* DG3 2 7.987 6.713 2.678 ATOM 60 H3* DG3 2 9.018 6.639 3.036 ATOM 61 C2* DG3 2 7.163 5.510 3.122 ATOM 62 1H2* DG3 2 6.693 5.665 4.094 ATOM 63 2H2* DG3 2 7.790 4.618 3.131 ATOM 64 O3* DG3 2 7.372 7.902 3.150 ATOM 65 H3T DG3 2 7.506 7.957 4.114 TER ATOM 66 H5T DG5 3 -0.295 7.618 -2.128 ATOM 67 O5* DG5 3 0.153 8.491 -2.149 ATOM 68 C5* DG5 3 -0.627 9.380 -2.938 ATOM 69 1H5* DG5 3 -0.535 9.099 -3.989 ATOM 70 2H5* DG5 3 -0.243 10.395 -2.826 ATOM 71 C4* DG5 3 -2.120 9.367 -2.567 ATOM 72 H4* DG5 3 -2.625 10.137 -3.154 ATOM 73 O4* DG5 3 -2.660 8.090 -2.894 ATOM 74 C1* DG5 3 -3.284 7.536 -1.745 ATOM 75 H1* DG5 3 -4.343 7.811 -1.736 ATOM 76 N9 DG5 3 -3.144 6.062 -1.736 ATOM 77 C8 DG5 3 -4.136 5.118 -1.634 ATOM 78 H8 DG5 3 -5.185 5.381 -1.536 ATOM 79 N7 DG5 3 -3.707 3.884 -1.693 ATOM 80 C5 DG5 3 -2.320 4.021 -1.818 ATOM 81 C6 DG5 3 -1.273 3.040 -1.907 ATOM 82 O6 DG5 3 -1.369 1.813 -1.919 ATOM 83 N1 DG5 3 -0.005 3.581 -1.965 ATOM 84 H1 DG5 3 0.765 2.935 -2.036 ATOM 85 C2 DG5 3 0.235 4.915 -1.977 ATOM 86 N2 DG5 3 1.472 5.322 -2.010 ATOM 87 1H2 DG5 3 2.245 4.668 -1.970 ATOM 88 2H2 DG5 3 1.640 6.313 -1.967 ATOM 89 N3 DG5 3 -0.698 5.857 -1.926 ATOM 90 C4 DG5 3 -1.966 5.350 -1.836 ATOM 91 C3* DG5 3 -2.403 9.613 -1.076 ATOM 92 H3* DG5 3 -1.561 10.111 -0.588 ATOM 93 C2* DG5 3 -2.601 8.195 -0.550 ATOM 94 1H2* DG5 3 -3.229 8.155 0.333 ATOM 95 2H2* DG5 3 -1.637 7.740 -0.331 ATOM 96 O3* DG5 3 -3.596 10.377 -0.959 ATOM 97 P DG3 4 -4.144 10.896 0.440 ATOM 98 O1P DG3 4 -5.068 11.997 0.150 ATOM 99 O2P DG3 4 -2.992 11.172 1.307 ATOM 100 O5* DG3 4 -4.970 9.702 1.082 ATOM 101 C5* DG3 4 -6.184 9.242 0.502 ATOM 102 1H5* DG3 4 -6.965 9.992 0.638 ATOM 103 2H5* DG3 4 -6.042 9.078 -0.567 ATOM 104 C4* DG3 4 -6.632 7.916 1.138 ATOM 105 H4* DG3 4 -7.617 7.657 0.743 ATOM 106 O4* DG3 4 -5.706 6.881 0.811 ATOM 107 C1* DG3 4 -5.451 6.135 1.989 ATOM 108 H1* DG3 4 -6.257 5.410 2.136 ATOM 109 N9 DG3 4 -4.162 5.411 1.886 ATOM 110 C8 DG3 4 -2.881 5.904 1.958 ATOM 111 H8 DG3 4 -2.668 6.951 2.147 ATOM 112 N7 DG3 4 -1.949 5.011 1.751 ATOM 113 C5 DG3 4 -2.668 3.821 1.589 ATOM 114 C6 DG3 4 -2.227 2.472 1.363 ATOM 115 O6 DG3 4 -1.078 2.057 1.207 ATOM 116 N1 DG3 4 -3.255 1.551 1.319 ATOM 117 H1 DG3 4 -2.997 0.579 1.254 ATOM 118 C2 DG3 4 -4.564 1.890 1.438 ATOM 119 N2 DG3 4 -5.449 0.933 1.434 ATOM 120 1H2 DG3 4 -6.416 1.201 1.539 ATOM 121 2H2 DG3 4 -5.182 -0.044 1.396 ATOM 122 N3 DG3 4 -5.021 3.126 1.618 ATOM 123 C4 DG3 4 -4.021 4.055 1.692 ATOM 124 C3* DG3 4 -6.714 7.987 2.675 ATOM 125 H3* DG3 4 -6.641 9.017 3.033 ATOM 126 C2* DG3 4 -5.511 7.163 3.118 ATOM 127 1H2* DG3 4 -5.667 6.692 4.090 ATOM 128 2H2* DG3 4 -4.619 7.790 3.128 ATOM 129 O3* DG3 4 -7.903 7.371 3.146 ATOM 130 H3T DG3 4 -7.958 7.503 4.110 TER ATOM 131 H5T DG5 5 -7.618 -0.295 -2.127 ATOM 132 O5* DG5 5 -8.491 0.152 -2.148 ATOM 133 C5* DG5 5 -9.380 -0.627 -2.937 ATOM 134 1H5* DG5 5 -9.099 -0.535 -3.988 ATOM 135 2H5* DG5 5 -10.395 -0.244 -2.824 ATOM 136 C4* DG5 5 -9.367 -2.121 -2.565 ATOM 137 H4* DG5 5 -10.137 -2.626 -3.153 ATOM 138 O4* DG5 5 -8.091 -2.661 -2.893 ATOM 139 C1* DG5 5 -7.536 -3.284 -1.744 ATOM 140 H1* DG5 5 -7.811 -4.343 -1.735 ATOM 141 N9 DG5 5 -6.061 -3.144 -1.736 ATOM 142 C8 DG5 5 -5.117 -4.135 -1.633 ATOM 143 H8 DG5 5 -5.380 -5.185 -1.534 ATOM 144 N7 DG5 5 -3.883 -3.707 -1.692 ATOM 145 C5 DG5 5 -4.020 -2.320 -1.818 ATOM 146 C6 DG5 5 -3.040 -1.273 -1.908 ATOM 147 O6 DG5 5 -1.813 -1.369 -1.920 ATOM 148 N1 DG5 5 -3.581 -0.005 -1.966 ATOM 149 H1 DG5 5 -2.935 0.766 -2.038 ATOM 150 C2 DG5 5 -4.914 0.235 -1.978 ATOM 151 N2 DG5 5 -5.321 1.472 -2.012 ATOM 152 1H2 DG5 5 -4.668 2.245 -1.972 ATOM 153 2H2 DG5 5 -6.313 1.640 -1.969 ATOM 154 N3 DG5 5 -5.857 -0.698 -1.927 ATOM 155 C4 DG5 5 -5.350 -1.966 -1.836 ATOM 156 C3* DG5 5 -9.613 -2.404 -1.074 ATOM 157 H3* DG5 5 -10.111 -1.562 -0.587 ATOM 158 C2* DG5 5 -8.195 -2.601 -0.549 ATOM 159 1H2* DG5 5 -8.154 -3.229 0.335 ATOM 160 2H2* DG5 5 -7.740 -1.637 -0.330 ATOM 161 O3* DG5 5 -10.377 -3.597 -0.958 ATOM 162 P DG3 6 -10.896 -4.144 0.441 ATOM 163 O1P DG3 6 -11.997 -5.068 0.152 ATOM 164 O2P DG3 6 -11.173 -2.992 1.308 ATOM 165 O5* DG3 6 -9.702 -4.970 1.085 ATOM 166 C5* DG3 6 -9.240 -6.183 0.505 ATOM 167 1H5* DG3 6 -9.990 -6.964 0.641 ATOM 168 2H5* DG3 6 -9.075 -6.042 -0.564 ATOM 169 C4* DG3 6 -7.916 -6.632 1.142 ATOM 170 H4* DG3 6 -7.657 -7.617 0.748 ATOM 171 O4* DG3 6 -6.880 -5.706 0.815 ATOM 172 C1* DG3 6 -6.135 -5.450 1.993 ATOM 173 H1* DG3 6 -5.410 -6.256 2.142 ATOM 174 N9 DG3 6 -5.411 -4.161 1.889 ATOM 175 C8 DG3 6 -5.903 -2.880 1.960 ATOM 176 H8 DG3 6 -6.950 -2.667 2.149 ATOM 177 N7 DG3 6 -5.011 -1.949 1.751 ATOM 178 C5 DG3 6 -3.821 -2.668 1.590 ATOM 179 C6 DG3 6 -2.472 -2.228 1.362 ATOM 180 O6 DG3 6 -2.057 -1.079 1.205 ATOM 181 N1 DG3 6 -1.551 -3.255 1.319 ATOM 182 H1 DG3 6 -0.579 -2.998 1.254 ATOM 183 C2 DG3 6 -1.890 -4.564 1.439 ATOM 184 N2 DG3 6 -0.933 -5.449 1.435 ATOM 185 1H2 DG3 6 -1.202 -6.416 1.541 ATOM 186 2H2 DG3 6 0.043 -5.183 1.396 ATOM 187 N3 DG3 6 -3.126 -5.021 1.620 ATOM 188 C4 DG3 6 -4.055 -4.020 1.694 ATOM 189 C3* DG3 6 -7.987 -6.713 2.679 ATOM 190 H3* DG3 6 -9.018 -6.638 3.037 ATOM 191 C2* DG3 6 -7.163 -5.509 3.122 ATOM 192 1H2* DG3 6 -6.693 -5.663 4.094 ATOM 193 2H2* DG3 6 -7.790 -4.617 3.130 ATOM 194 O3* DG3 6 -7.372 -7.901 3.152 ATOM 195 H3T DG3 6 -7.506 -7.955 4.116 TER ATOM 196 H5T DG5 7 0.295 -7.618 -2.128 ATOM 197 O5* DG5 7 -0.153 -8.491 -2.148 ATOM 198 C5* DG5 7 0.627 -9.380 -2.937 ATOM 199 1H5* DG5 7 0.535 -9.100 -3.989 ATOM 200 2H5* DG5 7 0.243 -10.396 -2.825 ATOM 201 C4* DG5 7 2.120 -9.368 -2.566 ATOM 202 H4* DG5 7 2.625 -10.138 -3.154 ATOM 203 O4* DG5 7 2.660 -8.091 -2.895 ATOM 204 C1* DG5 7 3.284 -7.536 -1.746 ATOM 205 H1* DG5 7 4.343 -7.812 -1.737 ATOM 206 N9 DG5 7 3.144 -6.062 -1.738 ATOM 207 C8 DG5 7 4.136 -5.118 -1.636 ATOM 208 H8 DG5 7 5.185 -5.381 -1.537 ATOM 209 N7 DG5 7 3.707 -3.884 -1.694 ATOM 210 C5 DG5 7 2.320 -4.021 -1.819 ATOM 211 C6 DG5 7 1.273 -3.040 -1.908 ATOM 212 O6 DG5 7 1.369 -1.813 -1.918 ATOM 213 N1 DG5 7 0.005 -3.581 -1.966 ATOM 214 H1 DG5 7 -0.765 -2.935 -2.037 ATOM 215 C2 DG5 7 -0.235 -4.915 -1.979 ATOM 216 N2 DG5 7 -1.472 -5.322 -2.012 ATOM 217 1H2 DG5 7 -2.245 -4.668 -1.971 ATOM 218 2H2 DG5 7 -1.640 -6.313 -1.969 ATOM 219 N3 DG5 7 0.699 -5.857 -1.928 ATOM 220 C4 DG5 7 1.966 -5.350 -1.838 ATOM 221 C3* DG5 7 2.404 -9.613 -1.075 ATOM 222 H3* DG5 7 1.562 -10.112 -0.588 ATOM 223 C2* DG5 7 2.602 -8.195 -0.550 ATOM 224 1H2* DG5 7 3.230 -8.155 0.333 ATOM 225 2H2* DG5 7 1.637 -7.740 -0.331 ATOM 226 O3* DG5 7 3.596 -10.378 -0.959 ATOM 227 P DG3 8 4.144 -10.897 0.440 ATOM 228 O1P DG3 8 5.068 -11.998 0.151 ATOM 229 O2P DG3 8 2.993 -11.173 1.308 ATOM 230 O5* DG3 8 4.970 -9.702 1.083 ATOM 231 C5* DG3 8 6.183 -9.241 0.503 ATOM 232 1H5* DG3 8 6.965 -9.990 0.638 ATOM 233 2H5* DG3 8 6.041 -9.076 -0.567 ATOM 234 C4* DG3 8 6.632 -7.916 1.139 ATOM 235 H4* DG3 8 7.617 -7.657 0.744 ATOM 236 O4* DG3 8 5.706 -6.880 0.811 ATOM 237 C1* DG3 8 5.450 -6.135 1.990 ATOM 238 H1* DG3 8 6.257 -5.410 2.138 ATOM 239 N9 DG3 8 4.162 -5.411 1.885 ATOM 240 C8 DG3 8 2.881 -5.904 1.958 ATOM 241 H8 DG3 8 2.668 -6.951 2.147 ATOM 242 N7 DG3 8 1.949 -5.011 1.750 ATOM 243 C5 DG3 8 2.668 -3.821 1.588 ATOM 244 C6 DG3 8 2.228 -2.472 1.362 ATOM 245 O6 DG3 8 1.079 -2.057 1.206 ATOM 246 N1 DG3 8 3.256 -1.551 1.317 ATOM 247 H1 DG3 8 2.998 -0.579 1.253 ATOM 248 C2 DG3 8 4.565 -1.891 1.436 ATOM 249 N2 DG3 8 5.449 -0.933 1.433 ATOM 250 1H2 DG3 8 6.416 -1.202 1.538 ATOM 251 2H2 DG3 8 5.183 0.043 1.395 ATOM 252 N3 DG3 8 5.022 -3.126 1.615 ATOM 253 C4 DG3 8 4.021 -4.055 1.690 ATOM 254 C3* DG3 8 6.714 -7.986 2.676 ATOM 255 H3* DG3 8 6.640 -9.017 3.034 ATOM 256 C2* DG3 8 5.510 -7.163 3.119 ATOM 257 1H2* DG3 8 5.666 -6.692 4.091 ATOM 258 2H2* DG3 8 4.618 -7.790 3.128 ATOM 259 O3* DG3 8 7.903 -7.370 3.147 ATOM 260 H3T DG3 8 7.957 -7.503 4.111 TER ATOM 261 K+ K+ 9 0.000 0.000 -0.316 TER END MM optimized geometries (MM optimization (PB) started from initial geometries) REMARK AA MMopt geometry ATOM 1 H5T DG5 1 -9.655 3.411 2.620 ATOM 2 O5* DG5 1 -9.432 2.948 1.785 ATOM 3 C5* DG5 1 -10.208 3.492 0.727 ATOM 4 1H5* DG5 1 -9.925 4.535 0.568 ATOM 5 2H5* DG5 1 -11.264 3.469 1.008 ATOM 6 C4* DG5 1 -10.047 2.735 -0.606 ATOM 7 H4* DG5 1 -10.764 3.159 -1.311 ATOM 8 O4* DG5 1 -8.732 2.908 -1.132 ATOM 9 C1* DG5 1 -8.048 1.660 -1.136 ATOM 10 H1* DG5 1 -7.967 1.300 -2.166 ATOM 11 N9 DG5 1 -6.691 1.847 -0.574 ATOM 12 C8 DG5 1 -6.326 2.091 0.727 ATOM 13 H8 DG5 1 -7.054 2.202 1.522 ATOM 14 N7 DG5 1 -5.037 2.186 0.915 ATOM 15 C5 DG5 1 -4.504 1.984 -0.362 ATOM 16 C6 DG5 1 -3.144 1.941 -0.823 ATOM 17 O6 DG5 1 -2.108 2.054 -0.165 ATOM 18 N1 DG5 1 -3.026 1.731 -2.183 ATOM 19 H1 DG5 1 -2.094 1.732 -2.566 ATOM 20 C2 DG5 1 -4.096 1.566 -3.004 ATOM 21 N2 DG5 1 -3.874 1.318 -4.262 ATOM 22 1H2 DG5 1 -2.932 1.206 -4.617 ATOM 23 2H2 DG5 1 -4.676 1.144 -4.845 ATOM 24 N3 DG5 1 -5.368 1.583 -2.622 ATOM 25 C4 DG5 1 -5.512 1.799 -1.281 ATOM 26 C3* DG5 1 -10.297 1.225 -0.500 ATOM 27 H3* DG5 1 -10.918 0.989 0.368 ATOM 28 C2* DG5 1 -8.889 0.662 -0.338 ATOM 29 1H2* DG5 1 -8.618 0.661 0.714 ATOM 30 2H2* DG5 1 -8.790 -0.344 -0.735 ATOM 31 O3* DG5 1 -10.934 0.812 -1.706 ATOM 32 P DG3 2 -11.328 -0.703 -1.978 ATOM 33 O1P DG3 2 -12.549 -0.690 -2.794 ATOM 34 O2P DG3 2 -11.357 -1.425 -0.698 ATOM 35 O5* DG3 2 -10.147 -1.293 -2.853 ATOM 36 C5* DG3 2 -9.977 -0.880 -4.203 ATOM 37 1H5* DG3 2 -9.855 0.204 -4.237 ATOM 38 2H5* DG3 2 -10.860 -1.147 -4.786 ATOM 39 C4* DG3 2 -8.747 -1.525 -4.849 ATOM 40 H4* DG3 2 -8.706 -1.224 -5.898 ATOM 41 O4* DG3 2 -7.570 -1.073 -4.195 ATOM 42 C1* DG3 2 -6.669 -2.159 -4.113 ATOM 43 H1* DG3 2 -6.109 -2.244 -5.049 ATOM 44 N9 DG3 2 -5.736 -1.944 -2.987 ATOM 45 C8 DG3 2 -6.029 -1.687 -1.671 ATOM 46 H8 DG3 2 -7.048 -1.652 -1.308 ATOM 47 N7 DG3 2 -4.982 -1.476 -0.917 ATOM 48 C5 DG3 2 -3.910 -1.635 -1.805 ATOM 49 C6 DG3 2 -2.492 -1.528 -1.607 ATOM 50 O6 DG3 2 -1.887 -1.224 -0.581 ATOM 51 N1 DG3 2 -1.747 -1.797 -2.739 ATOM 52 H1 DG3 2 -0.745 -1.799 -2.636 ATOM 53 C2 DG3 2 -2.304 -2.130 -3.933 ATOM 54 N2 DG3 2 -1.516 -2.474 -4.911 ATOM 55 1H2 DG3 2 -0.511 -2.497 -4.793 ATOM 56 2H2 DG3 2 -1.954 -2.775 -5.767 ATOM 57 N3 DG3 2 -3.608 -2.212 -4.171 ATOM 58 C4 DG3 2 -4.365 -1.949 -3.065 ATOM 59 C3* DG3 2 -8.765 -3.063 -4.777 ATOM 60 H3* DG3 2 -9.676 -3.425 -4.293 ATOM 61 C2* DG3 2 -7.541 -3.401 -3.932 ATOM 62 1H2* DG3 2 -7.837 -3.520 -2.890 ATOM 63 2H2* DG3 2 -7.030 -4.298 -4.288 ATOM 64 O3* DG3 2 -8.623 -3.633 -6.068 ATOM 65 H3T DG3 2 -8.787 -4.590 -6.000 TER ATOM 66 H5T DG5 3 3.157 4.686 9.398 ATOM 67 O5* DG5 3 2.282 4.295 9.196 ATOM 68 C5* DG5 3 1.274 5.183 9.662 ATOM 69 1H5* DG5 3 1.377 6.144 9.155 ATOM 70 2H5* DG5 3 1.409 5.352 10.733 ATOM 71 C4* DG5 3 -0.158 4.663 9.434 ATOM 72 H4* DG5 3 -0.845 5.357 9.921 ATOM 73 O4* DG5 3 -0.458 4.624 8.039 ATOM 74 C1* DG5 3 -0.747 3.284 7.657 ATOM 75 H1* DG5 3 -1.831 3.160 7.579 ATOM 76 N9 DG5 3 -0.125 3.027 6.341 ATOM 77 C8 DG5 3 1.207 2.928 6.020 ATOM 78 H8 DG5 3 1.990 2.997 6.767 ATOM 79 N7 DG5 3 1.440 2.780 4.741 ATOM 80 C5 DG5 3 0.161 2.761 4.175 ATOM 81 C6 DG5 3 -0.272 2.623 2.811 ATOM 82 O6 DG5 3 0.417 2.477 1.801 ATOM 83 N1 DG5 3 -1.646 2.654 2.659 ATOM 84 H1 DG5 3 -2.004 2.571 1.720 ATOM 85 C2 DG5 3 -2.507 2.801 3.700 ATOM 86 N2 DG5 3 -3.785 2.767 3.458 ATOM 87 1H2 DG5 3 -4.145 2.600 2.526 ATOM 88 2H2 DG5 3 -4.400 2.820 4.255 ATOM 89 N3 DG5 3 -2.153 2.936 4.972 ATOM 90 C4 DG5 3 -0.800 2.909 5.149 ATOM 91 C3* DG5 3 -0.399 3.256 9.995 ATOM 92 H3* DG5 3 0.341 3.013 10.760 ATOM 93 C2* DG5 3 -0.233 2.367 8.766 ATOM 94 1H2* DG5 3 0.820 2.122 8.626 ATOM 95 2H2* DG5 3 -0.823 1.454 8.831 ATOM 96 O3* DG5 3 -1.715 3.207 10.527 ATOM 97 P DG3 4 -2.263 1.935 11.305 ATOM 98 O1P DG3 4 -3.182 2.429 12.336 ATOM 99 O2P DG3 4 -1.119 1.121 11.735 ATOM 100 O5* DG3 4 -3.095 1.101 10.248 ATOM 101 C5* DG3 4 -4.422 1.475 9.902 ATOM 102 1H5* DG3 4 -4.422 2.489 9.496 ATOM 103 2H5* DG3 4 -5.054 1.457 10.791 ATOM 104 C4* DG3 4 -5.019 0.526 8.856 ATOM 105 H4* DG3 4 -6.077 0.760 8.736 ATOM 106 O4* DG3 4 -4.352 0.712 7.611 ATOM 107 C1* DG3 4 -4.047 -0.570 7.096 ATOM 108 H1* DG3 4 -4.927 -0.967 6.583 ATOM 109 N9 DG3 4 -2.924 -0.499 6.140 ATOM 110 C8 DG3 4 -1.578 -0.414 6.394 ATOM 111 H8 DG3 4 -1.177 -0.348 7.398 ATOM 112 N7 DG3 4 -0.829 -0.429 5.325 ATOM 113 C5 DG3 4 -1.754 -0.547 4.283 ATOM 114 C6 DG3 4 -1.567 -0.643 2.866 ATOM 115 O6 DG3 4 -0.509 -0.631 2.241 ATOM 116 N1 DG3 4 -2.742 -0.752 2.149 ATOM 117 H1 DG3 4 -2.661 -0.877 1.153 ATOM 118 C2 DG3 4 -3.967 -0.787 2.735 ATOM 119 N2 DG3 4 -5.009 -0.960 1.972 ATOM 120 1H2 DG3 4 -4.922 -1.043 0.966 ATOM 121 2H2 DG3 4 -5.910 -0.992 2.423 ATOM 122 N3 DG3 4 -4.189 -0.713 4.044 ATOM 123 C4 DG3 4 -3.038 -0.585 4.772 ATOM 124 C3* DG3 4 -4.873 -0.957 9.249 ATOM 125 H3* DG3 4 -4.583 -1.066 10.298 ATOM 126 C2* DG3 4 -3.766 -1.439 8.322 ATOM 127 1H2* DG3 4 -2.794 -1.206 8.758 ATOM 128 2H2* DG3 4 -3.846 -2.503 8.094 ATOM 129 O3* DG3 4 -6.061 -1.681 8.973 ATOM 130 H3T DG3 4 -5.954 -2.585 9.319 TER ATOM 131 H5T DG5 5 9.917 1.221 -3.504 ATOM 132 O5* DG5 5 9.704 1.194 -2.550 ATOM 133 C5* DG5 5 10.451 2.198 -1.880 ATOM 134 1H5* DG5 5 10.135 3.182 -2.233 ATOM 135 2H5* DG5 5 11.508 2.076 -2.127 ATOM 136 C4* DG5 5 10.310 2.162 -0.346 ATOM 137 H4* DG5 5 11.035 2.869 0.063 ATOM 138 O4* DG5 5 9.006 2.561 0.068 ATOM 139 C1* DG5 5 8.316 1.453 0.635 ATOM 140 H1* DG5 5 8.215 1.611 1.713 ATOM 141 N9 DG5 5 6.968 1.383 0.026 ATOM 142 C8 DG5 5 6.624 1.102 -1.274 ATOM 143 H8 DG5 5 7.357 0.816 -2.018 ATOM 144 N7 DG5 5 5.352 1.247 -1.541 ATOM 145 C5 DG5 5 4.808 1.626 -0.309 ATOM 146 C6 DG5 5 3.460 1.937 0.068 ATOM 147 O6 DG5 5 2.452 1.938 -0.638 ATOM 148 N1 DG5 5 3.312 2.255 1.404 ATOM 149 H1 DG5 5 2.382 2.475 1.724 ATOM 150 C2 DG5 5 4.351 2.285 2.279 ATOM 151 N2 DG5 5 4.087 2.529 3.531 ATOM 152 1H2 DG5 5 3.139 2.661 3.859 ATOM 153 2H2 DG5 5 4.858 2.482 4.180 ATOM 154 N3 DG5 5 5.618 2.027 1.973 ATOM 155 C4 DG5 5 5.786 1.699 0.657 ATOM 156 C3* DG5 5 10.573 0.783 0.270 ATOM 157 H3* DG5 5 11.190 0.171 -0.393 ATOM 158 C2* DG5 5 9.167 0.202 0.409 ATOM 159 1H2* DG5 5 8.886 -0.308 -0.512 ATOM 160 2H2* DG5 5 9.087 -0.484 1.249 ATOM 161 O3* DG5 5 11.219 0.981 1.521 ATOM 162 P DG3 6 11.722 -0.228 2.417 ATOM 163 O1P DG3 6 12.891 0.246 3.166 ATOM 164 O2P DG3 6 11.892 -1.410 1.564 ATOM 165 O5* DG3 6 10.557 -0.533 3.447 ATOM 166 C5* DG3 6 10.316 0.329 4.549 ATOM 167 1H5* DG3 6 10.148 1.345 4.186 ATOM 168 2H5* DG3 6 11.184 0.335 5.210 ATOM 169 C4* DG3 6 9.085 -0.115 5.346 ATOM 170 H4* DG3 6 9.004 0.510 6.238 ATOM 171 O4* DG3 6 7.917 0.053 4.551 ATOM 172 C1* DG3 6 7.117 -1.102 4.716 ATOM 173 H1* DG3 6 6.543 -1.008 5.642 ATOM 174 N9 DG3 6 6.182 -1.245 3.580 ATOM 175 C8 DG3 6 6.441 -1.576 2.273 ATOM 176 H8 DG3 6 7.434 -1.837 1.927 ATOM 177 N7 DG3 6 5.394 -1.533 1.492 ATOM 178 C5 DG3 6 4.353 -1.179 2.358 ATOM 179 C6 DG3 6 2.953 -0.956 2.124 ATOM 180 O6 DG3 6 2.344 -0.975 1.053 ATOM 181 N1 DG3 6 2.237 -0.667 3.271 ATOM 182 H1 DG3 6 1.240 -0.566 3.173 ATOM 183 C2 DG3 6 2.809 -0.575 4.501 ATOM 184 N2 DG3 6 2.046 -0.365 5.533 ATOM 185 1H2 DG3 6 1.045 -0.262 5.428 ATOM 186 2H2 DG3 6 2.491 -0.315 6.436 ATOM 187 N3 DG3 6 4.101 -0.735 4.759 ATOM 188 C4 DG3 6 4.826 -1.036 3.642 ATOM 189 C3* DG3 6 9.146 -1.594 5.774 ATOM 190 H3* DG3 6 10.140 -2.017 5.606 ATOM 191 C2* DG3 6 8.108 -2.253 4.873 ATOM 192 1H2* DG3 6 8.560 -2.516 3.916 ATOM 193 2H2* DG3 6 7.646 -3.124 5.341 ATOM 194 O3* DG3 6 8.755 -1.740 7.131 ATOM 195 H3T DG3 6 8.920 -2.660 7.404 TER ATOM 196 H5T DG5 7 -3.244 0.409 -9.869 ATOM 197 O5* DG5 7 -2.360 0.053 -9.644 ATOM 198 C5* DG5 7 -1.415 0.570 -10.570 ATOM 199 1H5* DG5 7 -1.435 1.661 -10.534 ATOM 200 2H5* DG5 7 -1.703 0.264 -11.577 ATOM 201 C4* DG5 7 0.032 0.107 -10.318 ATOM 202 H4* DG5 7 0.631 0.434 -11.172 ATOM 203 O4* DG5 7 0.564 0.696 -9.135 ATOM 204 C1* DG5 7 0.811 -0.315 -8.163 ATOM 205 H1* DG5 7 1.889 -0.476 -8.074 ATOM 206 N9 DG5 7 0.269 0.145 -6.867 ATOM 207 C8 DG5 7 -1.044 0.370 -6.530 ATOM 208 H8 DG5 7 -1.858 0.196 -7.222 ATOM 209 N7 DG5 7 -1.216 0.821 -5.317 ATOM 210 C5 DG5 7 0.084 0.889 -4.809 ATOM 211 C6 DG5 7 0.566 1.300 -3.523 ATOM 212 O6 DG5 7 -0.086 1.674 -2.549 ATOM 213 N1 DG5 7 1.940 1.236 -3.397 ATOM 214 H1 DG5 7 2.333 1.537 -2.519 ATOM 215 C2 DG5 7 2.760 0.817 -4.394 ATOM 216 N2 DG5 7 4.036 0.744 -4.137 ATOM 217 1H2 DG5 7 4.411 0.975 -3.224 ATOM 218 2H2 DG5 7 4.634 0.387 -4.864 ATOM 219 N3 DG5 7 2.360 0.424 -5.600 ATOM 220 C4 DG5 7 1.001 0.482 -5.751 ATOM 221 C3* DG5 7 0.192 -1.414 -10.171 ATOM 222 H3* DG5 7 -0.629 -1.947 -10.658 ATOM 223 C2* DG5 7 0.157 -1.604 -8.657 ATOM 224 1H2* DG5 7 -0.876 -1.685 -8.322 ATOM 225 2H2* DG5 7 0.715 -2.479 -8.332 ATOM 226 O3* DG5 7 1.441 -1.775 -10.743 ATOM 227 P DG3 8 1.968 -3.272 -10.773 ATOM 228 O1P DG3 8 2.659 -3.455 -12.053 ATOM 229 O2P DG3 8 0.853 -4.175 -10.456 ATOM 230 O5* DG3 8 3.039 -3.373 -9.608 ATOM 231 C5* DG3 8 4.299 -2.724 -9.724 ATOM 232 1H5* DG3 8 4.143 -1.647 -9.809 ATOM 233 2H5* DG3 8 4.816 -3.071 -10.621 ATOM 234 C4* DG3 8 5.194 -2.995 -8.508 ATOM 235 H4* DG3 8 6.169 -2.539 -8.687 ATOM 236 O4* DG3 8 4.614 -2.411 -7.346 ATOM 237 C1* DG3 8 4.605 -3.376 -6.308 ATOM 238 H1* DG3 8 5.542 -3.310 -5.747 ATOM 239 N9 DG3 8 3.465 -3.114 -5.403 ATOM 240 C8 DG3 8 2.121 -3.168 -5.676 ATOM 241 H8 DG3 8 1.744 -3.493 -6.637 ATOM 242 N7 DG3 8 1.356 -2.776 -4.691 ATOM 243 C5 DG3 8 2.269 -2.463 -3.675 ATOM 244 C6 DG3 8 2.075 -1.946 -2.348 ATOM 245 O6 DG3 8 1.025 -1.594 -1.809 ATOM 246 N1 DG3 8 3.246 -1.819 -1.623 ATOM 247 H1 DG3 8 3.161 -1.521 -0.664 ATOM 248 C2 DG3 8 4.469 -2.125 -2.130 ATOM 249 N2 DG3 8 5.509 -2.042 -1.351 ATOM 250 1H2 DG3 8 5.418 -1.754 -0.385 ATOM 251 2H2 DG3 8 6.399 -2.306 -1.743 ATOM 252 N3 DG3 8 4.701 -2.558 -3.364 ATOM 253 C4 DG3 8 3.556 -2.708 -4.093 ATOM 254 C3* DG3 8 5.387 -4.497 -8.235 ATOM 255 H3* DG3 8 5.032 -5.100 -9.075 ATOM 256 C2* DG3 8 4.537 -4.740 -6.994 ATOM 257 1H2* DG3 8 3.516 -4.981 -7.290 ATOM 258 2H2* DG3 8 4.949 -5.527 -6.361 ATOM 259 O3* DG3 8 6.746 -4.785 -7.947 ATOM 260 H3T DG3 8 6.851 -5.751 -7.881 TER ATOM 261 K+ K+ 9 0.218 0.471 -0.109 TER END REMARK SA-aabb MMopt geometry ATOM 1 H5T DG5 1 3.714 26.220 36.324 ATOM 2 O5* DG5 1 3.485 25.401 36.805 ATOM 3 C5* DG5 1 2.173 25.003 36.430 ATOM 4 1H5* DG5 1 2.053 25.113 35.351 ATOM 5 2H5* DG5 1 1.451 25.661 36.917 ATOM 6 C4* DG5 1 1.837 23.547 36.807 ATOM 7 H4* DG5 1 0.756 23.425 36.718 ATOM 8 O4* DG5 1 2.468 22.634 35.911 ATOM 9 C1* DG5 1 3.139 21.641 36.675 ATOM 10 H1* DG5 1 2.443 20.834 36.919 ATOM 11 N9 DG5 1 4.303 21.093 35.941 ATOM 12 C8 DG5 1 4.594 19.779 35.664 ATOM 13 H8 DG5 1 3.961 18.960 35.991 ATOM 14 N7 DG5 1 5.682 19.605 34.959 ATOM 15 C5 DG5 1 6.160 20.907 34.772 ATOM 16 C6 DG5 1 7.324 21.403 34.091 ATOM 17 O6 DG5 1 8.180 20.766 33.480 ATOM 18 N1 DG5 1 7.477 22.774 34.162 ATOM 19 H1 DG5 1 8.269 23.178 33.687 ATOM 20 C2 DG5 1 6.588 23.583 34.789 ATOM 21 N2 DG5 1 6.801 24.866 34.808 ATOM 22 1H2 DG5 1 7.659 25.270 34.453 ATOM 23 2H2 DG5 1 6.138 25.413 35.331 ATOM 24 N3 DG5 1 5.494 23.172 35.405 ATOM 25 C4 DG5 1 5.329 21.818 35.376 ATOM 26 C3* DG5 1 2.256 23.150 38.231 ATOM 27 H3* DG5 1 2.453 24.028 38.851 ATOM 28 C2* DG5 1 3.529 22.349 37.969 ATOM 29 1H2* DG5 1 4.368 23.027 37.810 ATOM 30 2H2* DG5 1 3.761 21.645 38.762 ATOM 31 O3* DG5 1 1.231 22.338 38.788 ATOM 32 P DG3 2 1.284 21.791 40.277 ATOM 33 O1P DG3 2 -0.096 21.450 40.643 ATOM 34 O2P DG3 2 1.999 22.770 41.104 ATOM 35 O5* DG3 2 2.142 20.452 40.238 ATOM 36 C5* DG3 2 1.661 19.290 39.575 ATOM 37 1H5* DG3 2 1.279 19.558 38.589 ATOM 38 2H5* DG3 2 0.844 18.851 40.152 ATOM 39 C4* DG3 2 2.771 18.243 39.392 ATOM 40 H4* DG3 2 2.336 17.357 38.926 ATOM 41 O4* DG3 2 3.802 18.755 38.550 ATOM 42 C1* DG3 2 5.042 18.318 39.077 ATOM 43 H1* DG3 2 5.205 17.273 38.797 ATOM 44 N9 DG3 2 6.168 19.135 38.567 ATOM 45 C8 DG3 2 6.448 20.462 38.785 ATOM 46 H8 DG3 2 5.849 21.081 39.445 ATOM 47 N7 DG3 2 7.475 20.913 38.115 ATOM 48 C5 DG3 2 7.937 19.786 37.426 ATOM 49 C6 DG3 2 9.029 19.616 36.506 ATOM 50 O6 DG3 2 9.818 20.463 36.082 ATOM 51 N1 DG3 2 9.172 18.321 36.046 ATOM 52 H1 DG3 2 9.955 18.137 35.440 ATOM 53 C2 DG3 2 8.362 17.301 36.430 ATOM 54 N2 DG3 2 8.606 16.112 35.955 ATOM 55 1H2 DG3 2 9.314 15.963 35.247 ATOM 56 2H2 DG3 2 7.994 15.365 36.245 ATOM 57 N3 DG3 2 7.332 17.413 37.263 ATOM 58 C4 DG3 2 7.164 18.687 37.727 ATOM 59 C3* DG3 2 3.440 17.827 40.716 ATOM 60 H3* DG3 2 2.922 18.252 41.580 ATOM 61 C2* DG3 2 4.850 18.394 40.589 ATOM 62 1H2* DG3 2 4.865 19.429 40.932 ATOM 63 2H2* DG3 2 5.590 17.795 41.123 ATOM 64 O3* DG3 2 3.517 16.413 40.815 ATOM 65 H3T DG3 2 3.961 16.184 41.652 TER ATOM 66 H5T DG5 3 19.069 27.692 32.286 ATOM 67 O5* DG5 3 19.426 27.071 31.620 ATOM 68 C5* DG5 3 18.985 25.761 31.938 ATOM 69 1H5* DG5 3 17.894 25.735 31.962 ATOM 70 2H5* DG5 3 19.361 25.477 32.923 ATOM 71 C4* DG5 3 19.491 24.744 30.905 ATOM 72 H4* DG5 3 20.582 24.772 30.893 ATOM 73 O4* DG5 3 19.041 23.444 31.279 ATOM 74 C1* DG5 3 18.200 22.929 30.253 ATOM 75 H1* DG5 3 18.799 22.306 29.582 ATOM 76 N9 DG5 3 17.094 22.122 30.824 ATOM 77 C8 DG5 3 16.799 20.804 30.568 ATOM 78 H8 DG5 3 17.354 20.212 29.847 ATOM 79 N7 DG5 3 15.823 20.320 31.291 ATOM 80 C5 DG5 3 15.414 21.416 32.060 ATOM 81 C6 DG5 3 14.376 21.545 33.045 ATOM 82 O6 DG5 3 13.611 20.679 33.469 ATOM 83 N1 DG5 3 14.237 22.821 33.552 ATOM 84 H1 DG5 3 13.528 22.963 34.254 ATOM 85 C2 DG5 3 15.026 23.857 33.177 ATOM 86 N2 DG5 3 14.799 25.025 33.708 ATOM 87 1H2 DG5 3 14.043 25.177 34.364 ATOM 88 2H2 DG5 3 15.362 25.794 33.382 ATOM 89 N3 DG5 3 16.018 23.779 32.300 ATOM 90 C4 DG5 3 16.166 22.530 31.762 ATOM 91 C3* DG5 3 18.955 25.019 29.495 ATOM 92 H3* DG5 3 18.700 26.073 29.368 ATOM 93 C2* DG5 3 17.712 24.140 29.462 ATOM 94 1H2* DG5 3 16.888 24.643 29.966 ATOM 95 2H2* DG5 3 17.425 23.864 28.452 ATOM 96 O3* DG5 3 19.931 24.613 28.545 ATOM 97 P DG3 4 19.748 24.880 26.991 ATOM 98 O1P DG3 4 21.082 24.814 26.383 ATOM 99 O2P DG3 4 18.979 26.119 26.829 ATOM 100 O5* DG3 4 18.879 23.670 26.435 ATOM 101 C5* DG3 4 19.408 22.351 26.373 ATOM 102 1H5* DG3 4 19.896 22.104 27.317 ATOM 103 2H5* DG3 4 20.153 22.295 25.576 ATOM 104 C4* DG3 4 18.310 21.308 26.113 ATOM 105 H4* DG3 4 18.783 20.329 26.005 ATOM 106 O4* DG3 4 17.396 21.269 27.209 ATOM 107 C1* DG3 4 16.083 21.211 26.677 ATOM 108 H1* DG3 4 15.854 20.178 26.397 ATOM 109 N9 DG3 4 15.084 21.677 27.668 ATOM 110 C8 DG3 4 14.819 22.956 28.094 ATOM 111 H8 DG3 4 15.334 23.823 27.693 ATOM 112 N7 DG3 4 13.920 23.036 29.038 ATOM 113 C5 DG3 4 13.513 21.708 29.211 ATOM 114 C6 DG3 4 12.533 21.128 30.086 ATOM 115 O6 DG3 4 11.850 21.682 30.949 ATOM 116 N1 DG3 4 12.364 19.769 29.906 ATOM 117 H1 DG3 4 11.629 19.328 30.433 ATOM 118 C2 DG3 4 13.089 19.038 29.020 ATOM 119 N2 DG3 4 12.798 17.774 28.887 ATOM 120 1H2 DG3 4 12.019 17.352 29.377 ATOM 121 2H2 DG3 4 13.332 17.247 28.214 ATOM 122 N3 DG3 4 14.035 19.524 28.221 ATOM 123 C4 DG3 4 14.200 20.875 28.356 ATOM 124 C3* DG3 4 17.490 21.604 24.843 ATOM 125 H3* DG3 4 17.952 22.392 24.241 ATOM 126 C2* DG3 4 16.147 22.056 25.405 ATOM 127 1H2* DG3 4 16.188 23.120 25.641 ATOM 128 2H2* DG3 4 15.320 21.837 24.729 ATOM 129 O3* DG3 4 17.306 20.423 24.079 ATOM 130 H3T DG3 4 16.912 20.667 23.223 TER ATOM 131 H5T DG5 5 16.957 12.623 29.501 ATOM 132 O5* DG5 5 16.084 12.191 29.602 ATOM 133 C5* DG5 5 15.390 12.810 30.674 ATOM 134 1H5* DG5 5 15.147 13.843 30.417 ATOM 135 2H5* DG5 5 16.018 12.809 31.567 ATOM 136 C4* DG5 5 14.096 12.046 30.983 ATOM 137 H4* DG5 5 14.354 11.017 31.242 ATOM 138 O4* DG5 5 13.438 12.667 32.082 ATOM 139 C1* DG5 5 12.118 13.016 31.686 ATOM 140 H1* DG5 5 11.443 12.185 31.914 ATOM 141 N9 DG5 5 11.657 14.237 32.388 ATOM 142 C8 DG5 5 10.513 14.388 33.132 ATOM 143 H8 DG5 5 9.774 13.599 33.235 ATOM 144 N7 DG5 5 10.414 15.545 33.731 ATOM 145 C5 DG5 5 11.561 16.229 33.317 ATOM 146 C6 DG5 5 12.024 17.556 33.613 ATOM 147 O6 DG5 5 11.510 18.399 34.347 ATOM 148 N1 DG5 5 13.184 17.902 32.952 ATOM 149 H1 DG5 5 13.550 18.826 33.121 ATOM 150 C2 DG5 5 13.851 17.060 32.126 ATOM 151 N2 DG5 5 14.921 17.509 31.531 ATOM 152 1H2 DG5 5 15.208 18.477 31.611 ATOM 153 2H2 DG5 5 15.368 16.891 30.874 ATOM 154 N3 DG5 5 13.480 15.815 31.849 ATOM 155 C4 DG5 5 12.315 15.449 32.470 ATOM 156 C3* DG5 5 13.112 12.040 29.806 ATOM 157 H3* DG5 5 13.623 12.230 28.860 ATOM 158 C2* DG5 5 12.174 13.183 30.172 ATOM 159 1H2* DG5 5 12.621 14.138 29.895 ATOM 160 2H2* DG5 5 11.191 13.072 29.722 ATOM 161 O3* DG5 5 12.439 10.787 29.786 ATOM 162 P DG3 6 11.514 10.351 28.574 ATOM 163 O1P DG3 6 11.420 8.888 28.613 ATOM 164 O2P DG3 6 12.041 10.966 27.349 ATOM 165 O5* DG3 6 10.076 10.964 28.846 ATOM 166 C5* DG3 6 9.226 10.445 29.860 ATOM 167 1H5* DG3 6 9.786 10.323 30.789 ATOM 168 2H5* DG3 6 8.841 9.471 29.553 ATOM 169 C4* DG3 6 8.050 11.397 30.124 ATOM 170 H4* DG3 6 7.377 10.930 30.845 ATOM 171 O4* DG3 6 8.542 12.626 30.658 ATOM 172 C1* DG3 6 7.908 13.685 29.961 ATOM 173 H1* DG3 6 6.921 13.853 30.401 ATOM 174 N9 DG3 6 8.687 14.941 30.063 ATOM 175 C8 DG3 6 9.746 15.389 29.309 ATOM 176 H8 DG3 6 10.163 14.815 28.487 ATOM 177 N7 DG3 6 10.226 16.545 29.688 ATOM 178 C5 DG3 6 9.383 16.916 30.743 ATOM 179 C6 DG3 6 9.354 18.090 31.570 ATOM 180 O6 DG3 6 10.120 19.054 31.562 ATOM 181 N1 DG3 6 8.323 18.099 32.489 ATOM 182 H1 DG3 6 8.194 18.942 33.023 ATOM 183 C2 DG3 6 7.440 17.077 32.629 ATOM 184 N2 DG3 6 6.487 17.201 33.510 ATOM 185 1H2 DG3 6 6.380 18.039 34.069 ATOM 186 2H2 DG3 6 5.834 16.438 33.595 ATOM 187 N3 DG3 6 7.436 15.967 31.900 ATOM 188 C4 DG3 6 8.434 15.945 30.967 ATOM 189 C3* DG3 6 7.257 11.740 28.847 ATOM 190 H3* DG3 6 7.502 11.061 28.026 ATOM 191 C2* DG3 6 7.709 13.163 28.539 ATOM 192 1H2* DG3 6 8.651 13.142 27.990 ATOM 193 2H2* DG3 6 6.951 13.732 27.999 ATOM 194 O3* DG3 6 5.862 11.739 29.109 ATOM 195 H3T DG3 6 5.393 11.947 28.282 TER ATOM 196 H5T DG5 7 11.969 29.656 28.367 ATOM 197 O5* DG5 7 11.510 30.094 29.111 ATOM 198 C5* DG5 7 12.389 30.147 30.224 ATOM 199 1H5* DG5 7 13.252 30.767 29.978 ATOM 200 2H5* DG5 7 12.733 29.142 30.476 ATOM 201 C4* DG5 7 11.666 30.750 31.435 ATOM 202 H4* DG5 7 11.248 31.715 31.141 ATOM 203 O4* DG5 7 10.618 29.875 31.850 ATOM 204 C1* DG5 7 10.877 29.416 33.170 ATOM 205 H1* DG5 7 10.314 30.036 33.874 ATOM 206 N9 DG5 7 10.455 28.000 33.322 ATOM 207 C8 DG5 7 9.442 27.525 34.118 ATOM 208 H8 DG5 7 8.853 28.174 34.760 ATOM 209 N7 DG5 7 9.233 26.241 34.015 ATOM 210 C5 DG5 7 10.199 25.821 33.098 ATOM 211 C6 DG5 7 10.497 24.514 32.578 ATOM 212 O6 DG5 7 9.943 23.445 32.831 ATOM 213 N1 DG5 7 11.553 24.493 31.692 ATOM 214 H1 DG5 7 11.788 23.605 31.278 ATOM 215 C2 DG5 7 12.240 25.607 31.332 ATOM 216 N2 DG5 7 13.214 25.477 30.478 ATOM 217 1H2 DG5 7 13.463 24.577 30.087 ATOM 218 2H2 DG5 7 13.726 26.310 30.239 ATOM 219 N3 DG5 7 11.992 26.834 31.774 ATOM 220 C4 DG5 7 10.958 26.887 32.669 ATOM 221 C3* DG5 7 12.593 30.946 32.641 ATOM 222 H3* DG5 7 13.638 31.043 32.337 ATOM 223 C2* DG5 7 12.364 29.657 33.427 ATOM 224 1H2* DG5 7 12.979 28.863 33.007 ATOM 225 2H2* DG5 7 12.574 29.762 34.488 ATOM 226 O3* DG5 7 12.157 32.120 33.313 ATOM 227 P DG3 8 12.793 32.625 34.674 ATOM 228 O1P DG3 8 12.680 34.088 34.682 ATOM 229 O2P DG3 8 14.123 32.022 34.830 ATOM 230 O5* DG3 8 11.787 32.041 35.751 ATOM 231 C5* DG3 8 12.210 31.336 36.908 ATOM 232 1H5* DG3 8 12.595 32.033 37.654 ATOM 233 2H5* DG3 8 12.982 30.606 36.659 ATOM 234 C4* DG3 8 10.975 30.598 37.440 ATOM 235 H4* DG3 8 10.114 31.265 37.378 ATOM 236 O4* DG3 8 10.762 29.439 36.631 ATOM 237 C1* DG3 8 10.735 28.292 37.467 ATOM 238 H1* DG3 8 9.699 28.084 37.752 ATOM 239 N9 DG3 8 11.307 27.109 36.790 ATOM 240 C8 DG3 8 12.478 27.006 36.079 ATOM 241 H8 DG3 8 13.137 27.853 35.921 ATOM 242 N7 DG3 8 12.718 25.809 35.612 ATOM 243 C5 DG3 8 11.628 25.057 36.067 ATOM 244 C6 DG3 8 11.293 23.670 35.893 ATOM 245 O6 DG3 8 11.905 22.806 35.265 ATOM 246 N1 DG3 8 10.119 23.299 36.520 ATOM 247 H1 DG3 8 9.865 22.325 36.476 ATOM 248 C2 DG3 8 9.341 24.165 37.219 ATOM 249 N2 DG3 8 8.262 23.706 37.786 ATOM 250 1H2 DG3 8 8.006 22.727 37.738 ATOM 251 2H2 DG3 8 7.687 24.366 38.285 ATOM 252 N3 DG3 8 9.605 25.455 37.401 ATOM 253 C4 DG3 8 10.768 25.844 36.798 ATOM 254 C3* DG3 8 11.131 30.115 38.890 ATOM 255 H3* DG3 8 11.901 30.679 39.424 ATOM 256 C2* DG3 8 11.525 28.658 38.721 ATOM 257 1H2* DG3 8 12.599 28.579 38.544 ATOM 258 2H2* DG3 8 11.227 28.049 39.576 ATOM 259 O3* DG3 8 9.887 30.192 39.567 ATOM 260 H3T DG3 8 10.018 29.937 40.499 TER ATOM 261 K+ K+ 9 10.889 20.939 33.484 TER END REMARK SA-abab MMopt geometry ATOM 1 H5T DG5 1 -1.467 8.964 -1.210 ATOM 2 O5* DG5 1 -1.951 8.444 -0.540 ATOM 3 C5* DG5 1 -2.773 9.327 0.223 ATOM 4 1H5* DG5 1 -3.813 9.021 0.102 ATOM 5 2H5* DG5 1 -2.675 10.330 -0.198 ATOM 6 C4* DG5 1 -2.467 9.416 1.736 ATOM 7 H4* DG5 1 -2.996 10.291 2.118 ATOM 8 O4* DG5 1 -2.945 8.265 2.433 ATOM 9 C1* DG5 1 -1.873 7.714 3.192 ATOM 10 H1* DG5 1 -1.880 8.149 4.197 ATOM 11 N9 DG5 1 -1.879 6.233 3.283 ATOM 12 C8 DG5 1 -1.292 5.452 4.253 ATOM 13 H8 DG5 1 -0.865 5.871 5.158 ATOM 14 N7 DG5 1 -1.281 4.170 3.983 ATOM 15 C5 DG5 1 -1.914 4.099 2.737 ATOM 16 C6 DG5 1 -2.173 2.985 1.869 ATOM 17 O6 DG5 1 -1.856 1.810 2.025 ATOM 18 N1 DG5 1 -2.832 3.314 0.701 ATOM 19 H1 DG5 1 -3.120 2.564 0.098 ATOM 20 C2 DG5 1 -3.171 4.587 0.385 ATOM 21 N2 DG5 1 -3.751 4.804 -0.759 ATOM 22 1H2 DG5 1 -3.890 4.045 -1.411 ATOM 23 2H2 DG5 1 -3.925 5.765 -0.998 ATOM 24 N3 DG5 1 -2.934 5.645 1.141 ATOM 25 C4 DG5 1 -2.303 5.349 2.314 ATOM 26 C3* DG5 1 -0.977 9.579 2.059 ATOM 27 H3* DG5 1 -0.415 9.908 1.183 ATOM 28 C2* DG5 1 -0.613 8.161 2.464 ATOM 29 1H2* DG5 1 -0.457 7.551 1.574 ATOM 30 2H2* DG5 1 0.253 8.121 3.118 ATOM 31 O3* DG5 1 -0.814 10.463 3.160 ATOM 32 P DG3 2 0.577 11.169 3.463 ATOM 33 O1P DG3 2 0.338 12.146 4.531 ATOM 34 O2P DG3 2 1.114 11.667 2.192 ATOM 35 O5* DG3 2 1.582 10.068 4.012 ATOM 36 C5* DG3 2 1.599 9.686 5.382 ATOM 37 1H5* DG3 2 0.591 9.422 5.706 ATOM 38 2H5* DG3 2 1.955 10.519 5.991 ATOM 39 C4* DG3 2 2.517 8.475 5.610 ATOM 40 H4* DG3 2 2.600 8.295 6.684 ATOM 41 O4* DG3 2 1.951 7.327 4.982 ATOM 42 C1* DG3 2 2.974 6.696 4.235 ATOM 43 H1* DG3 2 3.540 6.036 4.900 ATOM 44 N9 DG3 2 2.416 5.889 3.130 ATOM 45 C8 DG3 2 2.056 6.276 1.860 ATOM 46 H8 DG3 2 2.060 7.313 1.541 ATOM 47 N7 DG3 2 1.704 5.293 1.075 ATOM 48 C5 DG3 2 1.886 4.166 1.883 ATOM 49 C6 DG3 2 1.755 2.772 1.589 ATOM 50 O6 DG3 2 1.427 2.263 0.524 ATOM 51 N1 DG3 2 2.042 1.936 2.650 ATOM 52 H1 DG3 2 2.050 0.945 2.466 ATOM 53 C2 DG3 2 2.409 2.399 3.874 ATOM 54 N2 DG3 2 2.666 1.526 4.807 ATOM 55 1H2 DG3 2 2.625 0.531 4.621 ATOM 56 2H2 DG3 2 2.917 1.877 5.719 ATOM 57 N3 DG3 2 2.559 3.679 4.189 ATOM 58 C4 DG3 2 2.287 4.521 3.149 ATOM 59 C3* DG3 2 3.930 8.676 5.027 ATOM 60 H3* DG3 2 4.118 9.724 4.780 ATOM 61 C2* DG3 2 3.900 7.818 3.771 ATOM 62 1H2* DG3 2 3.457 8.384 2.951 ATOM 63 2H2* DG3 2 4.887 7.441 3.496 ATOM 64 O3* DG3 2 4.926 8.176 5.906 ATOM 65 H3T DG3 2 5.801 8.333 5.507 TER ATOM 66 H5T DG5 3 0.743 8.864 -5.582 ATOM 67 O5* DG5 3 0.221 8.282 -6.173 ATOM 68 C5* DG5 3 -1.099 8.166 -5.664 ATOM 69 1H5* DG5 3 -1.572 9.149 -5.650 ATOM 70 2H5* DG5 3 -1.072 7.765 -4.649 ATOM 71 C4* DG5 3 -1.919 7.224 -6.558 ATOM 72 H4* DG5 3 -1.845 7.570 -7.591 ATOM 73 O4* DG5 3 -1.390 5.903 -6.444 ATOM 74 C1* DG5 3 -2.417 5.037 -5.983 ATOM 75 H1* DG5 3 -2.954 4.639 -6.849 ATOM 76 N9 DG5 3 -1.832 3.902 -5.230 ATOM 77 C8 DG5 3 -1.697 2.613 -5.685 ATOM 78 H8 DG5 3 -2.091 2.290 -6.644 ATOM 79 N7 DG5 3 -1.024 1.826 -4.893 ATOM 80 C5 DG5 3 -0.707 2.653 -3.811 ATOM 81 C6 DG5 3 0.028 2.381 -2.610 ATOM 82 O6 DG5 3 0.561 1.332 -2.260 ATOM 83 N1 DG5 3 0.145 3.467 -1.764 ATOM 84 H1 DG5 3 0.705 3.339 -0.937 ATOM 85 C2 DG5 3 -0.433 4.669 -2.010 ATOM 86 N2 DG5 3 -0.324 5.584 -1.085 ATOM 87 1H2 DG5 3 0.250 5.438 -0.265 ATOM 88 2H2 DG5 3 -0.885 6.419 -1.179 ATOM 89 N3 DG5 3 -1.124 4.964 -3.106 ATOM 90 C4 DG5 3 -1.221 3.919 -3.988 ATOM 91 C3* DG5 3 -3.401 7.135 -6.162 ATOM 92 H3* DG5 3 -3.746 8.042 -5.661 ATOM 93 C2* DG5 3 -3.388 5.936 -5.218 ATOM 94 1H2* DG5 3 -2.992 6.238 -4.250 ATOM 95 2H2* DG5 3 -4.370 5.486 -5.101 ATOM 96 O3* DG5 3 -4.140 6.891 -7.356 ATOM 97 P DG3 4 -5.701 6.596 -7.371 ATOM 98 O1P DG3 4 -6.183 6.925 -8.717 ATOM 99 O2P DG3 4 -6.314 7.277 -6.224 ATOM 100 O5* DG3 4 -5.843 5.025 -7.155 ATOM 101 C5* DG3 4 -5.472 4.109 -8.178 ATOM 102 1H5* DG3 4 -4.449 4.309 -8.501 ATOM 103 2H5* DG3 4 -6.132 4.231 -9.038 ATOM 104 C4* DG3 4 -5.553 2.655 -7.693 ATOM 105 H4* DG3 4 -5.272 1.997 -8.517 ATOM 106 O4* DG3 4 -4.659 2.445 -6.602 ATOM 107 C1* DG3 4 -5.311 1.572 -5.699 ATOM 108 H1* DG3 4 -5.269 0.547 -6.082 ATOM 109 N9 DG3 4 -4.718 1.609 -4.347 ATOM 110 C8 DG3 4 -4.427 2.697 -3.564 ATOM 111 H8 DG3 4 -4.573 3.709 -3.913 ATOM 112 N7 DG3 4 -3.958 2.403 -2.381 ATOM 113 C5 DG3 4 -3.987 1.004 -2.366 ATOM 114 C6 DG3 4 -3.661 0.065 -1.332 ATOM 115 O6 DG3 4 -3.204 0.295 -0.212 ATOM 116 N1 DG3 4 -3.916 -1.248 -1.677 ATOM 117 H1 DG3 4 -3.708 -1.948 -0.993 ATOM 118 C2 DG3 4 -4.332 -1.629 -2.910 ATOM 119 N2 DG3 4 -4.499 -2.904 -3.124 ATOM 120 1H2 DG3 4 -4.268 -3.586 -2.420 ATOM 121 2H2 DG3 4 -4.794 -3.184 -4.047 ATOM 122 N3 DG3 4 -4.633 -0.800 -3.904 ATOM 123 C4 DG3 4 -4.448 0.512 -3.566 ATOM 124 C3* DG3 4 -6.960 2.261 -7.203 ATOM 125 H3* DG3 4 -7.690 3.053 -7.392 ATOM 126 C2* DG3 4 -6.760 2.045 -5.709 ATOM 127 1H2* DG3 4 -6.860 2.994 -5.178 ATOM 128 2H2* DG3 4 -7.437 1.294 -5.299 ATOM 129 O3* DG3 4 -7.369 1.036 -7.792 ATOM 130 H3T DG3 4 -8.252 0.805 -7.454 TER ATOM 131 H5T DG5 5 -3.365 -8.601 1.421 ATOM 132 O5* DG5 5 -3.273 -9.015 0.538 ATOM 133 C5* DG5 5 -1.896 -9.064 0.199 ATOM 134 1H5* DG5 5 -1.430 -9.917 0.696 ATOM 135 2H5* DG5 5 -1.400 -8.147 0.524 ATOM 136 C4* DG5 5 -1.737 -9.212 -1.321 ATOM 137 H4* DG5 5 -2.339 -10.058 -1.654 ATOM 138 O4* DG5 5 -2.195 -8.012 -1.944 ATOM 139 C1* DG5 5 -1.122 -7.436 -2.674 ATOM 140 H1* DG5 5 -1.169 -7.786 -3.708 ATOM 141 N9 DG5 5 -1.187 -5.961 -2.661 ATOM 142 C8 DG5 5 -1.374 -5.131 -3.737 ATOM 143 H8 DG5 5 -1.523 -5.503 -4.745 ATOM 144 N7 DG5 5 -1.368 -3.861 -3.444 ATOM 145 C5 DG5 5 -1.138 -3.850 -2.066 ATOM 146 C6 DG5 5 -0.994 -2.765 -1.143 ATOM 147 O6 DG5 5 -1.040 -1.568 -1.379 ATOM 148 N1 DG5 5 -0.786 -3.149 0.168 ATOM 149 H1 DG5 5 -0.750 -2.438 0.878 ATOM 150 C2 DG5 5 -0.703 -4.443 0.549 ATOM 151 N2 DG5 5 -0.468 -4.699 1.805 ATOM 152 1H2 DG5 5 -0.343 -3.973 2.499 ATOM 153 2H2 DG5 5 -0.367 -5.668 2.058 ATOM 154 N3 DG5 5 -0.829 -5.481 -0.264 ATOM 155 C4 DG5 5 -1.042 -5.128 -1.570 ATOM 156 C3* DG5 5 -0.282 -9.414 -1.772 ATOM 157 H3* DG5 5 0.324 -9.878 -0.990 ATOM 158 C2* DG5 5 0.160 -7.984 -2.049 ATOM 159 1H2* DG5 5 0.405 -7.495 -1.109 ATOM 160 2H2* DG5 5 1.003 -7.910 -2.729 ATOM 161 O3* DG5 5 -0.296 -10.210 -2.953 ATOM 162 P DG3 6 1.022 -10.543 -3.774 ATOM 163 O1P DG3 6 0.740 -11.769 -4.541 ATOM 164 O2P DG3 6 2.156 -10.552 -2.848 ATOM 165 O5* DG3 6 1.227 -9.347 -4.804 ATOM 166 C5* DG3 6 0.315 -9.125 -5.871 ATOM 167 1H5* DG3 6 -0.705 -9.093 -5.482 ATOM 168 2H5* DG3 6 0.380 -9.945 -6.589 ATOM 169 C4* DG3 6 0.597 -7.798 -6.594 ATOM 170 H4* DG3 6 -0.150 -7.664 -7.379 ATOM 171 O4* DG3 6 0.513 -6.709 -5.678 ATOM 172 C1* DG3 6 1.557 -5.795 -5.970 ATOM 173 H1* DG3 6 1.257 -5.147 -6.799 ATOM 174 N9 DG3 6 1.878 -4.971 -4.782 ATOM 175 C8 DG3 6 2.461 -5.370 -3.605 ATOM 176 H8 DG3 6 2.798 -6.392 -3.438 ATOM 177 N7 DG3 6 2.550 -4.433 -2.704 ATOM 178 C5 DG3 6 1.995 -3.315 -3.337 ATOM 179 C6 DG3 6 1.772 -1.978 -2.862 ATOM 180 O6 DG3 6 2.044 -1.502 -1.760 ATOM 181 N1 DG3 6 1.153 -1.156 -3.778 ATOM 182 H1 DG3 6 0.883 -0.244 -3.449 ATOM 183 C2 DG3 6 0.816 -1.560 -5.029 ATOM 184 N2 DG3 6 0.252 -0.683 -5.814 ATOM 185 1H2 DG3 6 -0.053 0.213 -5.452 ATOM 186 2H2 DG3 6 0.003 -0.984 -6.744 ATOM 187 N3 DG3 6 1.042 -2.774 -5.533 ATOM 188 C4 DG3 6 1.612 -3.625 -4.623 ATOM 189 C3* DG3 6 1.997 -7.746 -7.232 ATOM 190 H3* DG3 6 2.507 -8.710 -7.150 ATOM 191 C2* DG3 6 2.721 -6.679 -6.420 ATOM 192 1H2* DG3 6 3.211 -7.149 -5.569 ATOM 193 2H2* DG3 6 3.443 -6.121 -7.018 ATOM 194 O3* DG3 6 1.922 -7.326 -8.585 ATOM 195 H3T DG3 6 2.820 -7.357 -8.961 TER ATOM 196 H5T DG5 7 7.651 -6.214 2.149 ATOM 197 O5* DG5 7 7.489 -5.976 3.083 ATOM 198 C5* DG5 7 6.274 -6.574 3.509 ATOM 199 1H5* DG5 7 6.375 -7.660 3.498 ATOM 200 2H5* DG5 7 5.465 -6.282 2.837 ATOM 201 C4* DG5 7 5.945 -6.106 4.933 ATOM 202 H4* DG5 7 6.802 -6.315 5.573 ATOM 203 O4* DG5 7 5.683 -4.705 4.902 ATOM 204 C1* DG5 7 4.333 -4.470 5.266 ATOM 205 H1* DG5 7 4.297 -4.230 6.331 ATOM 206 N9 DG5 7 3.756 -3.337 4.505 ATOM 207 C8 DG5 7 3.446 -2.093 4.997 ATOM 208 H8 DG5 7 3.639 -1.810 6.026 ATOM 209 N7 DG5 7 2.910 -1.283 4.126 ATOM 210 C5 DG5 7 2.871 -2.047 2.958 ATOM 211 C6 DG5 7 2.383 -1.725 1.649 ATOM 212 O6 DG5 7 1.862 -0.677 1.271 ATOM 213 N1 DG5 7 2.539 -2.741 0.730 ATOM 214 H1 DG5 7 2.296 -2.527 -0.225 ATOM 215 C2 DG5 7 3.081 -3.946 1.038 ATOM 216 N2 DG5 7 3.171 -4.844 0.100 ATOM 217 1H2 DG5 7 2.855 -4.656 -0.843 ATOM 218 2H2 DG5 7 3.544 -5.744 0.358 ATOM 219 N3 DG5 7 3.536 -4.290 2.236 ATOM 220 C4 DG5 7 3.404 -3.299 3.169 ATOM 221 C3* DG5 7 4.696 -6.766 5.539 ATOM 222 H3* DG5 7 4.531 -7.769 5.144 ATOM 223 C2* DG5 7 3.605 -5.803 5.081 ATOM 224 1H2* DG5 7 3.364 -6.005 4.039 ATOM 225 2H2* DG5 7 2.697 -5.860 5.677 ATOM 226 O3* DG5 7 4.882 -6.789 6.949 ATOM 227 P DG3 8 3.718 -7.148 7.966 ATOM 228 O1P DG3 8 4.338 -7.624 9.215 ATOM 229 O2P DG3 8 2.721 -8.009 7.296 ATOM 230 O5* DG3 8 3.008 -5.761 8.286 ATOM 231 C5* DG3 8 3.678 -4.739 9.028 ATOM 232 1H5* DG3 8 4.617 -4.483 8.529 ATOM 233 2H5* DG3 8 3.918 -5.112 10.027 ATOM 234 C4* DG3 8 2.832 -3.463 9.167 ATOM 235 H4* DG3 8 3.414 -2.717 9.711 ATOM 236 O4* DG3 8 2.496 -2.962 7.875 ATOM 237 C1* DG3 8 1.114 -2.645 7.868 ATOM 238 H1* DG3 8 0.971 -1.648 8.296 ATOM 239 N9 DG3 8 0.570 -2.668 6.491 ATOM 240 C8 DG3 8 0.463 -3.728 5.624 ATOM 241 H8 DG3 8 0.743 -4.736 5.905 ATOM 242 N7 DG3 8 0.022 -3.409 4.434 ATOM 243 C5 DG3 8 -0.210 -2.032 4.533 ATOM 244 C6 DG3 8 -0.679 -1.077 3.566 ATOM 245 O6 DG3 8 -0.962 -1.256 2.378 ATOM 246 N1 DG3 8 -0.804 0.203 4.071 ATOM 247 H1 DG3 8 -1.210 0.895 3.461 ATOM 248 C2 DG3 8 -0.504 0.541 5.348 ATOM 249 N2 DG3 8 -0.691 1.784 5.714 ATOM 250 1H2 DG3 8 -0.982 2.496 5.054 ATOM 251 2H2 DG3 8 -0.468 2.019 6.666 ATOM 252 N3 DG3 8 -0.037 -0.299 6.268 ATOM 253 C4 DG3 8 0.090 -1.578 5.799 ATOM 254 C3* DG3 8 1.509 -3.714 9.913 ATOM 255 H3* DG3 8 1.511 -4.686 10.414 ATOM 256 C2* DG3 8 0.473 -3.671 8.798 ATOM 257 1H2* DG3 8 0.406 -4.647 8.316 ATOM 258 2H2* DG3 8 -0.505 -3.343 9.153 ATOM 259 O3* DG3 8 1.253 -2.667 10.835 ATOM 260 H3T DG3 8 0.471 -2.902 11.363 TER ATOM 261 K+ K+ 9 -0.414 0.394 0.181 TER END REMARK SA-abab-2 MMopt geometry ATOM 1 H5T DG5 1 0.829 27.513 2.307 ATOM 2 O5* DG5 1 1.535 28.139 2.057 ATOM 3 C5* DG5 1 0.934 29.214 1.346 ATOM 4 1H5* DG5 1 0.044 29.546 1.883 ATOM 5 2H5* DG5 1 0.619 28.852 0.365 ATOM 6 C4* DG5 1 1.852 30.435 1.138 ATOM 7 H4* DG5 1 1.408 31.047 0.351 ATOM 8 O4* DG5 1 1.937 31.225 2.326 ATOM 9 C1* DG5 1 3.311 31.438 2.636 ATOM 10 H1* DG5 1 3.663 32.347 2.142 ATOM 11 N9 DG5 1 3.531 31.535 4.099 ATOM 12 C8 DG5 1 4.217 32.497 4.802 ATOM 13 H8 DG5 1 4.694 33.344 4.318 ATOM 14 N7 DG5 1 4.230 32.310 6.098 ATOM 15 C5 DG5 1 3.518 31.115 6.262 ATOM 16 C6 DG5 1 3.190 30.352 7.436 ATOM 17 O6 DG5 1 3.463 30.599 8.607 ATOM 18 N1 DG5 1 2.484 29.193 7.180 ATOM 19 H1 DG5 1 2.214 28.631 7.971 ATOM 20 C2 DG5 1 2.127 28.810 5.929 ATOM 21 N2 DG5 1 1.448 27.713 5.765 ATOM 22 1H2 DG5 1 1.152 27.143 6.547 ATOM 23 2H2 DG5 1 1.222 27.479 4.815 ATOM 24 N3 DG5 1 2.392 29.489 4.828 ATOM 25 C4 DG5 1 3.097 30.635 5.047 ATOM 26 C3* DG5 1 3.283 30.073 0.718 ATOM 27 H3* DG5 1 3.341 29.046 0.354 ATOM 28 C2* DG5 1 4.037 30.242 2.031 ATOM 29 1H2* DG5 1 3.907 29.351 2.646 ATOM 30 2H2* DG5 1 5.094 30.445 1.891 ATOM 31 O3* DG5 1 3.721 30.997 -0.271 ATOM 32 P DG3 2 5.124 30.848 -0.999 ATOM 33 O1P DG3 2 5.046 31.625 -2.240 ATOM 34 O2P DG3 2 5.437 29.418 -1.097 ATOM 35 O5* DG3 2 6.204 31.520 -0.050 ATOM 36 C5* DG3 2 6.216 32.920 0.192 ATOM 37 1H5* DG3 2 5.205 33.271 0.408 ATOM 38 2H5* DG3 2 6.585 33.445 -0.691 ATOM 39 C4* DG3 2 7.113 33.247 1.395 ATOM 40 H4* DG3 2 7.139 34.331 1.525 ATOM 41 O4* DG3 2 6.595 32.642 2.580 ATOM 42 C1* DG3 2 7.693 32.119 3.308 ATOM 43 H1* DG3 2 8.184 32.937 3.844 ATOM 44 N9 DG3 2 7.272 31.090 4.289 ATOM 45 C8 DG3 2 6.816 29.811 4.074 ATOM 46 H8 DG3 2 6.728 29.382 3.082 ATOM 47 N7 DG3 2 6.478 29.171 5.164 ATOM 48 C5 DG3 2 6.766 30.087 6.184 ATOM 49 C6 DG3 2 6.619 29.999 7.612 ATOM 50 O6 DG3 2 6.175 29.069 8.287 ATOM 51 N1 DG3 2 7.035 31.132 8.284 ATOM 52 H1 DG3 2 7.010 31.100 9.291 ATOM 53 C2 DG3 2 7.552 32.221 7.662 ATOM 54 N2 DG3 2 7.944 33.221 8.400 ATOM 55 1H2 DG3 2 7.772 33.239 9.399 ATOM 56 2H2 DG3 2 8.345 34.016 7.928 ATOM 57 N3 DG3 2 7.710 32.349 6.348 ATOM 58 C4 DG3 2 7.286 31.247 5.656 ATOM 59 C3* DG3 2 8.554 32.731 1.219 ATOM 60 H3* DG3 2 8.728 32.360 0.205 ATOM 61 C2* DG3 2 8.649 31.601 2.238 ATOM 62 1H2* DG3 2 8.278 30.674 1.799 ATOM 63 2H2* DG3 2 9.661 31.474 2.625 ATOM 64 O3* DG3 2 9.488 33.743 1.558 ATOM 65 H3T DG3 2 10.387 33.381 1.457 TER ATOM 66 H5T DG5 3 8.667 33.836 19.084 ATOM 67 O5* DG5 3 8.626 34.680 18.588 ATOM 68 C5* DG5 3 8.804 34.404 17.208 ATOM 69 1H5* DG5 3 8.055 33.684 16.875 ATOM 70 2H5* DG5 3 9.796 33.979 17.043 ATOM 71 C4* DG5 3 8.672 35.687 16.375 ATOM 72 H4* DG5 3 9.431 36.398 16.706 ATOM 73 O4* DG5 3 8.874 35.358 15.005 ATOM 74 C1* DG5 3 7.682 35.621 14.276 ATOM 75 H1* DG5 3 7.779 36.595 13.787 ATOM 76 N9 DG5 3 7.447 34.576 13.248 ATOM 77 C8 DG5 3 7.379 34.756 11.888 ATOM 78 H8 DG5 3 7.476 35.733 11.422 ATOM 79 N7 DG5 3 7.222 33.652 11.206 ATOM 80 C5 DG5 3 7.146 32.664 12.193 ATOM 81 C6 DG5 3 6.944 31.245 12.091 ATOM 82 O6 DG5 3 6.821 30.558 11.078 ATOM 83 N1 DG5 3 6.850 30.604 13.308 ATOM 84 H1 DG5 3 6.671 29.613 13.292 ATOM 85 C2 DG5 3 6.978 31.241 14.496 ATOM 86 N2 DG5 3 6.826 30.537 15.584 ATOM 87 1H2 DG5 3 6.561 29.560 15.556 ATOM 88 2H2 DG5 3 6.853 31.040 16.456 ATOM 89 N3 DG5 3 7.203 32.544 14.639 ATOM 90 C4 DG5 3 7.267 33.218 13.448 ATOM 91 C3* DG5 3 7.282 36.326 16.495 ATOM 92 H3* DG5 3 6.803 36.038 17.433 ATOM 93 C2* DG5 3 6.554 35.725 15.301 ATOM 94 1H2* DG5 3 6.160 34.745 15.567 ATOM 95 2H2* DG5 3 5.756 36.367 14.940 ATOM 96 O3* DG5 3 7.390 37.741 16.399 ATOM 97 P DG3 4 6.161 38.695 16.724 ATOM 98 O1P DG3 4 6.708 40.016 17.054 ATOM 99 O2P DG3 4 5.315 38.035 17.728 ATOM 100 O5* DG3 4 5.323 38.830 15.380 ATOM 101 C5* DG3 4 5.805 39.619 14.300 ATOM 102 1H5* DG3 4 6.842 39.354 14.087 ATOM 103 2H5* DG3 4 5.768 40.675 14.575 ATOM 104 C4* DG3 4 4.984 39.407 13.020 ATOM 105 H4* DG3 4 5.371 40.071 12.245 ATOM 106 O4* DG3 4 5.123 38.053 12.595 ATOM 107 C1* DG3 4 3.835 37.542 12.303 ATOM 108 H1* DG3 4 3.586 37.779 11.264 ATOM 109 N9 DG3 4 3.812 36.073 12.484 ATOM 110 C8 DG3 4 3.609 35.342 13.630 ATOM 111 H8 DG3 4 3.457 35.801 14.602 ATOM 112 N7 DG3 4 3.643 34.049 13.456 ATOM 113 C5 DG3 4 3.845 33.911 12.081 ATOM 114 C6 DG3 4 3.932 32.740 11.255 ATOM 115 O6 DG3 4 3.863 31.559 11.597 ATOM 116 N1 DG3 4 4.112 33.019 9.916 ATOM 117 H1 DG3 4 4.072 32.239 9.281 ATOM 118 C2 DG3 4 4.222 34.278 9.424 ATOM 119 N2 DG3 4 4.352 34.423 8.134 ATOM 120 1H2 DG3 4 4.383 33.626 7.510 ATOM 121 2H2 DG3 4 4.406 35.366 7.780 ATOM 122 N3 DG3 4 4.147 35.392 10.148 ATOM 123 C4 DG3 4 3.954 35.143 11.479 ATOM 124 C3* DG3 4 3.483 39.690 13.213 ATOM 125 H3* DG3 4 3.293 40.202 14.160 ATOM 126 C2* DG3 4 2.868 38.298 13.216 ATOM 127 1H2* DG3 4 2.886 37.903 14.231 ATOM 128 2H2* DG3 4 1.852 38.293 12.818 ATOM 129 O3* DG3 4 2.958 40.433 12.124 ATOM 130 H3T DG3 4 2.020 40.623 12.306 TER ATOM 131 H5T DG5 5 3.876 23.321 1.783 ATOM 132 O5* DG5 5 3.269 22.725 2.269 ATOM 133 C5* DG5 5 3.593 22.772 3.649 ATOM 134 1H5* DG5 5 3.515 23.797 4.013 ATOM 135 2H5* DG5 5 4.616 22.423 3.801 ATOM 136 C4* DG5 5 2.643 21.875 4.453 ATOM 137 H4* DG5 5 2.708 20.861 4.055 ATOM 138 O4* DG5 5 3.036 21.879 5.822 ATOM 139 C1* DG5 5 1.997 22.446 6.612 ATOM 140 H1* DG5 5 1.414 21.639 7.065 ATOM 141 N9 DG5 5 2.575 23.301 7.679 ATOM 142 C8 DG5 5 2.470 23.129 9.038 ATOM 143 H8 DG5 5 1.887 22.327 9.481 ATOM 144 N7 DG5 5 3.158 23.988 9.743 ATOM 145 C5 DG5 5 3.741 24.816 8.777 ATOM 146 C6 DG5 5 4.595 25.963 8.905 ATOM 147 O6 DG5 5 5.046 26.473 9.931 ATOM 148 N1 DG5 5 4.917 26.561 7.704 ATOM 149 H1 DG5 5 5.492 27.387 7.738 ATOM 150 C2 DG5 5 4.498 26.088 6.504 ATOM 151 N2 DG5 5 4.842 26.739 5.430 ATOM 152 1H2 DG5 5 5.390 27.590 5.467 ATOM 153 2H2 DG5 5 4.471 26.403 4.558 ATOM 154 N3 DG5 5 3.740 25.013 6.337 ATOM 155 C4 DG5 5 3.376 24.415 7.512 ATOM 156 C3* DG5 5 1.188 22.352 4.394 ATOM 157 H3* DG5 5 1.002 22.944 3.496 ATOM 158 C2* DG5 5 1.082 23.206 5.651 ATOM 159 1H2* DG5 5 1.456 24.208 5.444 ATOM 160 2H2* DG5 5 0.068 23.260 6.033 ATOM 161 O3* DG5 5 0.338 21.213 4.434 ATOM 162 P DG3 6 -1.231 21.334 4.268 ATOM 163 O1P DG3 6 -1.717 20.022 3.815 ATOM 164 O2P DG3 6 -1.526 22.505 3.429 ATOM 165 O5* DG3 6 -1.802 21.603 5.725 ATOM 166 C5* DG3 6 -1.730 20.600 6.730 ATOM 167 1H5* DG3 6 -0.725 20.174 6.752 ATOM 168 2H5* DG3 6 -2.438 19.802 6.503 ATOM 169 C4* DG3 6 -2.036 21.169 8.123 ATOM 170 H4* DG3 6 -2.012 20.350 8.845 ATOM 171 O4* DG3 6 -1.053 22.140 8.478 ATOM 172 C1* DG3 6 -1.718 23.269 9.020 ATOM 173 H1* DG3 6 -1.910 23.096 10.083 ATOM 174 N9 DG3 6 -0.886 24.486 8.866 ATOM 175 C8 DG3 6 -0.682 25.261 7.749 ATOM 176 H8 DG3 6 -1.168 25.059 6.800 ATOM 177 N7 DG3 6 0.174 26.233 7.919 ATOM 178 C5 DG3 6 0.525 26.131 9.268 ATOM 179 C6 DG3 6 1.413 26.919 10.078 ATOM 180 O6 DG3 6 2.130 27.862 9.738 ATOM 181 N1 DG3 6 1.442 26.534 11.404 ATOM 182 H1 DG3 6 1.966 27.118 12.035 ATOM 183 C2 DG3 6 0.743 25.475 11.888 ATOM 184 N2 DG3 6 0.812 25.224 13.165 ATOM 185 1H2 DG3 6 1.345 25.813 13.795 ATOM 186 2H2 DG3 6 0.267 24.451 13.513 ATOM 187 N3 DG3 6 -0.062 24.696 11.170 ATOM 188 C4 DG3 6 -0.138 25.079 9.860 ATOM 189 C3* DG3 6 -3.413 21.852 8.194 ATOM 190 H3* DG3 6 -4.004 21.649 7.296 ATOM 191 C2* DG3 6 -3.060 23.331 8.289 ATOM 192 1H2* DG3 6 -2.945 23.739 7.285 ATOM 193 2H2* DG3 6 -3.802 23.898 8.853 ATOM 194 O3* DG3 6 -4.118 21.457 9.359 ATOM 195 H3T DG3 6 -5.010 21.848 9.328 TER ATOM 196 H5T DG5 7 0.316 32.866 19.519 ATOM 197 O5* DG5 7 0.219 31.931 19.792 ATOM 198 C5* DG5 7 1.508 31.382 20.011 ATOM 199 1H5* DG5 7 1.961 31.851 20.886 ATOM 200 2H5* DG5 7 2.143 31.559 19.141 ATOM 201 C4* DG5 7 1.394 29.869 20.248 ATOM 202 H4* DG5 7 0.659 29.693 21.035 ATOM 203 O4* DG5 7 0.977 29.239 19.037 ATOM 204 C1* DG5 7 1.930 28.248 18.679 ATOM 205 H1* DG5 7 1.646 27.299 19.141 ATOM 206 N9 DG5 7 2.008 28.069 17.208 ATOM 207 C8 DG5 7 1.681 26.948 16.483 ATOM 208 H8 DG5 7 1.302 26.045 16.949 ATOM 209 N7 DG5 7 1.856 27.067 15.193 ATOM 210 C5 DG5 7 2.354 28.366 15.051 ATOM 211 C6 DG5 7 2.777 29.093 13.885 ATOM 212 O6 DG5 7 2.795 28.718 12.714 ATOM 213 N1 DG5 7 3.234 30.367 14.156 ATOM 214 H1 DG5 7 3.513 30.933 13.370 ATOM 215 C2 DG5 7 3.293 30.882 15.409 ATOM 216 N2 DG5 7 3.755 32.087 15.568 ATOM 217 1H2 DG5 7 3.980 32.676 14.777 ATOM 218 2H2 DG5 7 3.823 32.430 16.512 ATOM 219 N3 DG5 7 2.906 30.253 16.510 ATOM 220 C4 DG5 7 2.449 28.987 16.275 ATOM 221 C3* DG5 7 2.730 29.229 20.655 ATOM 222 H3* DG5 7 3.415 29.964 21.086 ATOM 223 C2* DG5 7 3.242 28.703 19.320 ATOM 224 1H2* DG5 7 3.707 29.518 18.770 ATOM 225 2H2* DG5 7 3.947 27.884 19.422 ATOM 226 O3* DG5 7 2.451 28.187 21.581 ATOM 227 P DG3 8 3.589 27.291 22.226 ATOM 228 O1P DG3 8 3.038 26.690 23.446 ATOM 229 O2P DG3 8 4.812 28.098 22.345 ATOM 230 O5* DG3 8 3.876 26.128 21.184 ATOM 231 C5* DG3 8 2.891 25.146 20.894 ATOM 232 1H5* DG3 8 1.920 25.622 20.754 ATOM 233 2H5* DG3 8 2.816 24.445 21.727 ATOM 234 C4* DG3 8 3.243 24.379 19.612 ATOM 235 H4* DG3 8 2.462 23.640 19.423 ATOM 236 O4* DG3 8 3.325 25.272 18.501 ATOM 237 C1* DG3 8 4.403 24.835 17.692 ATOM 238 H1* DG3 8 4.083 23.954 17.127 ATOM 239 N9 DG3 8 4.870 25.865 16.733 ATOM 240 C8 DG3 8 5.495 27.068 16.971 ATOM 241 H8 DG3 8 5.702 27.430 17.970 ATOM 242 N7 DG3 8 5.813 27.732 15.885 ATOM 243 C5 DG3 8 5.382 26.891 14.852 ATOM 244 C6 DG3 8 5.440 27.030 13.421 ATOM 245 O6 DG3 8 5.892 27.961 12.755 ATOM 246 N1 DG3 8 4.890 25.966 12.734 ATOM 247 H1 DG3 8 4.938 25.993 11.728 ATOM 248 C2 DG3 8 4.367 24.874 13.344 ATOM 249 N2 DG3 8 3.878 23.927 12.594 ATOM 250 1H2 DG3 8 3.799 24.028 11.589 ATOM 251 2H2 DG3 8 3.469 23.135 13.066 ATOM 252 N3 DG3 8 4.303 24.693 14.658 ATOM 253 C4 DG3 8 4.819 25.744 15.365 ATOM 254 C3* DG3 8 4.601 23.658 19.704 ATOM 255 H3* DG3 8 5.025 23.725 20.710 ATOM 256 C2* DG3 8 5.466 24.404 18.695 ATOM 257 1H2* DG3 8 5.926 25.272 19.170 ATOM 258 2H2* DG3 8 6.220 23.761 18.237 ATOM 259 O3* DG3 8 4.473 22.306 19.293 ATOM 260 H3T DG3 8 5.350 21.886 19.345 TER ATOM 261 K+ K+ 9 4.531 29.077 10.590 TER END REMARK SA-aaab MMopt geometry ATOM 1 H5T DG5 1 -14.661 10.116 10.869 ATOM 2 O5* DG5 1 -14.275 9.598 10.138 ATOM 3 C5* DG5 1 -14.514 8.220 10.375 ATOM 4 1H5* DG5 1 -15.588 8.037 10.421 ATOM 5 2H5* DG5 1 -14.057 7.920 11.320 ATOM 6 C4* DG5 1 -13.910 7.381 9.241 ATOM 7 H4* DG5 1 -14.330 7.727 8.295 ATOM 8 O4* DG5 1 -12.495 7.562 9.216 ATOM 9 C1* DG5 1 -11.900 6.313 8.925 ATOM 10 H1* DG5 1 -11.942 6.127 7.849 ATOM 11 N9 DG5 1 -10.490 6.267 9.385 ATOM 12 C8 DG5 1 -9.366 6.096 8.615 ATOM 13 H8 DG5 1 -9.406 6.009 7.534 ATOM 14 N7 DG5 1 -8.250 6.055 9.294 ATOM 15 C5 DG5 1 -8.668 6.194 10.621 ATOM 16 C6 DG5 1 -7.925 6.199 11.851 ATOM 17 O6 DG5 1 -6.708 6.107 12.006 ATOM 18 N1 DG5 1 -8.709 6.310 12.981 ATOM 19 H1 DG5 1 -8.236 6.293 13.871 ATOM 20 C2 DG5 1 -10.055 6.469 12.933 ATOM 21 N2 DG5 1 -10.712 6.566 14.052 ATOM 22 1H2 DG5 1 -10.252 6.437 14.944 ATOM 23 2H2 DG5 1 -11.715 6.639 13.985 ATOM 24 N3 DG5 1 -10.777 6.509 11.823 ATOM 25 C4 DG5 1 -10.033 6.345 10.687 ATOM 26 C3* DG5 1 -14.189 5.872 9.376 ATOM 27 H3* DG5 1 -14.848 5.658 10.221 ATOM 28 C2* DG5 1 -12.796 5.299 9.628 ATOM 29 1H2* DG5 1 -12.623 5.272 10.700 ATOM 30 2H2* DG5 1 -12.651 4.303 9.222 ATOM 31 O3* DG5 1 -14.775 5.419 8.161 ATOM 32 P DG3 2 -15.001 3.880 7.821 ATOM 33 O1P DG3 2 -16.110 3.799 6.865 ATOM 34 O2P DG3 2 -15.107 3.129 9.078 ATOM 35 O5* DG3 2 -13.666 3.438 7.077 ATOM 36 C5* DG3 2 -13.234 4.122 5.907 ATOM 37 1H5* DG3 2 -13.279 5.199 6.074 ATOM 38 2H5* DG3 2 -13.895 3.879 5.073 ATOM 39 C4* DG3 2 -11.788 3.766 5.533 ATOM 40 H4* DG3 2 -11.490 4.382 4.682 ATOM 41 O4* DG3 2 -10.916 4.029 6.632 ATOM 42 C1* DG3 2 -10.018 2.938 6.754 ATOM 43 H1* DG3 2 -9.183 3.076 6.061 ATOM 44 N9 DG3 2 -9.504 2.826 8.136 ATOM 45 C8 DG3 2 -10.215 2.657 9.299 ATOM 46 H8 DG3 2 -11.294 2.549 9.307 ATOM 47 N7 DG3 2 -9.483 2.658 10.381 ATOM 48 C5 DG3 2 -8.179 2.799 9.890 ATOM 49 C6 DG3 2 -6.916 2.866 10.569 ATOM 50 O6 DG3 2 -6.701 2.849 11.781 ATOM 51 N1 DG3 2 -5.830 2.964 9.722 ATOM 52 H1 DG3 2 -4.917 2.966 10.149 ATOM 53 C2 DG3 2 -5.940 3.016 8.369 ATOM 54 N2 DG3 2 -4.840 3.050 7.666 ATOM 55 1H2 DG3 2 -3.927 3.015 8.102 ATOM 56 2H2 DG3 2 -4.933 3.074 6.661 ATOM 57 N3 DG3 2 -7.089 2.984 7.696 ATOM 58 C4 DG3 2 -8.180 2.873 8.515 ATOM 59 C3* DG3 2 -11.618 2.284 5.157 ATOM 60 H3* DG3 2 -12.585 1.784 5.060 ATOM 61 C2* DG3 2 -10.822 1.714 6.323 ATOM 62 1H2* DG3 2 -11.504 1.397 7.114 ATOM 63 2H2* DG3 2 -10.172 0.892 6.019 ATOM 64 O3* DG3 2 -10.859 2.160 3.964 ATOM 65 H3T DG3 2 -10.894 1.234 3.666 TER ATOM 66 H5T DG5 3 -3.583 9.797 5.339 ATOM 67 O5* DG5 3 -2.667 9.462 5.257 ATOM 68 C5* DG5 3 -2.715 8.059 5.051 ATOM 69 1H5* DG5 3 -3.136 7.851 4.066 ATOM 70 2H5* DG5 3 -3.345 7.592 5.809 ATOM 71 C4* DG5 3 -1.302 7.465 5.135 ATOM 72 H4* DG5 3 -0.663 8.007 4.435 ATOM 73 O4* DG5 3 -0.796 7.624 6.461 ATOM 74 C1* DG5 3 -0.475 6.355 7.014 ATOM 75 H1* DG5 3 0.605 6.197 6.937 ATOM 76 N9 DG5 3 -0.893 6.274 8.436 ATOM 77 C8 DG5 3 -0.105 6.064 9.542 ATOM 78 H8 DG5 3 0.973 5.946 9.477 ATOM 79 N7 DG5 3 -0.760 6.040 10.675 ATOM 80 C5 DG5 3 -2.093 6.220 10.283 ATOM 81 C6 DG5 3 -3.310 6.256 11.044 ATOM 82 O6 DG5 3 -3.450 6.173 12.261 ATOM 83 N1 DG5 3 -4.453 6.372 10.279 ATOM 84 H1 DG5 3 -5.337 6.388 10.763 ATOM 85 C2 DG5 3 -4.431 6.491 8.931 ATOM 86 N2 DG5 3 -5.562 6.543 8.288 ATOM 87 1H2 DG5 3 -6.450 6.429 8.760 ATOM 88 2H2 DG5 3 -5.509 6.560 7.283 ATOM 89 N3 DG5 3 -3.333 6.509 8.193 ATOM 90 C4 DG5 3 -2.184 6.354 8.918 ATOM 91 C3* DG5 3 -1.259 5.971 4.786 ATOM 92 H3* DG5 3 -2.165 5.662 4.259 ATOM 93 C2* DG5 3 -1.175 5.308 6.152 ATOM 94 1H2* DG5 3 -2.179 5.081 6.499 ATOM 95 2H2* DG5 3 -0.596 4.395 6.134 ATOM 96 O3* DG5 3 -0.108 5.712 3.996 ATOM 97 P DG3 4 0.245 4.256 3.458 ATOM 98 O1P DG3 4 1.083 4.432 2.267 ATOM 99 O2P DG3 4 -1.002 3.490 3.324 ATOM 100 O5* DG3 4 1.124 3.567 4.592 ATOM 101 C5* DG3 4 2.354 4.141 5.009 ATOM 102 1H5* DG3 4 2.235 5.221 5.120 ATOM 103 2H5* DG3 4 3.121 3.956 4.255 ATOM 104 C4* DG3 4 2.813 3.577 6.364 ATOM 105 H4* DG3 4 3.741 4.077 6.646 ATOM 106 O4* DG3 4 1.819 3.824 7.361 ATOM 107 C1* DG3 4 1.583 2.626 8.088 ATOM 108 H1* DG3 4 2.285 2.571 8.925 ATOM 109 N9 DG3 4 0.189 2.596 8.602 ATOM 110 C8 DG3 4 -0.980 2.470 7.891 ATOM 111 H8 DG3 4 -0.993 2.317 6.817 ATOM 112 N7 DG3 4 -2.066 2.604 8.605 ATOM 113 C5 DG3 4 -1.578 2.761 9.907 ATOM 114 C6 DG3 4 -2.265 2.943 11.157 ATOM 115 O6 DG3 4 -3.473 3.070 11.363 ATOM 116 N1 DG3 4 -1.424 2.978 12.249 ATOM 117 H1 DG3 4 -1.865 2.985 13.154 ATOM 118 C2 DG3 4 -0.073 2.897 12.159 ATOM 119 N2 DG3 4 0.606 2.901 13.274 ATOM 120 1H2 DG3 4 0.151 2.992 14.175 ATOM 121 2H2 DG3 4 1.611 2.849 13.203 ATOM 122 N3 DG3 4 0.611 2.784 11.021 ATOM 123 C4 DG3 4 -0.200 2.712 9.920 ATOM 124 C3* DG3 4 3.060 2.060 6.320 ATOM 125 H3* DG3 4 3.054 1.688 5.292 ATOM 126 C2* DG3 4 1.891 1.489 7.112 ATOM 127 1H2* DG3 4 1.054 1.308 6.438 ATOM 128 2H2* DG3 4 2.162 0.573 7.640 ATOM 129 O3* DG3 4 4.279 1.730 6.967 ATOM 130 H3T DG3 4 4.491 0.802 6.761 TER ATOM 131 H5T DG5 5 -4.332 1.563 23.025 ATOM 132 O5* DG5 5 -3.407 1.885 23.009 ATOM 133 C5* DG5 5 -2.883 1.695 21.705 ATOM 134 1H5* DG5 5 -3.418 2.339 21.008 ATOM 135 2H5* DG5 5 -3.019 0.656 21.400 ATOM 136 C4* DG5 5 -1.385 2.033 21.663 ATOM 137 H4* DG5 5 -0.878 1.440 22.426 ATOM 138 O4* DG5 5 -0.850 1.720 20.377 ATOM 139 C1* DG5 5 -0.386 2.910 19.744 ATOM 140 H1* DG5 5 0.700 2.978 19.854 ATOM 141 N9 DG5 5 -0.753 2.932 18.304 ATOM 142 C8 DG5 5 0.057 3.119 17.208 ATOM 143 H8 DG5 5 1.127 3.284 17.297 ATOM 144 N7 DG5 5 -0.567 3.055 16.058 ATOM 145 C5 DG5 5 -1.903 2.842 16.425 ATOM 146 C6 DG5 5 -3.104 2.710 15.644 ATOM 147 O6 DG5 5 -3.227 2.728 14.423 ATOM 148 N1 DG5 5 -4.257 2.577 16.393 ATOM 149 H1 DG5 5 -5.131 2.469 15.903 ATOM 150 C2 DG5 5 -4.256 2.552 17.746 ATOM 151 N2 DG5 5 -5.388 2.463 18.377 ATOM 152 1H2 DG5 5 -6.278 2.460 17.894 ATOM 153 2H2 DG5 5 -5.352 2.481 19.381 ATOM 154 N3 DG5 5 -3.178 2.635 18.504 ATOM 155 C4 DG5 5 -2.023 2.787 17.793 ATOM 156 C3* DG5 5 -1.126 3.520 21.922 ATOM 157 H3* DG5 5 -1.962 3.974 22.459 ATOM 158 C2* DG5 5 -1.023 4.069 20.507 ATOM 159 1H2* DG5 5 -2.021 4.298 20.135 ATOM 160 2H2* DG5 5 -0.401 4.953 20.452 ATOM 161 O3* DG5 5 0.086 3.676 22.646 ATOM 162 P DG3 6 0.542 5.090 23.206 ATOM 163 O1P DG3 6 1.518 4.839 24.273 ATOM 164 O2P DG3 6 -0.663 5.859 23.538 ATOM 165 O5* DG3 6 1.286 5.823 22.007 ATOM 166 C5* DG3 6 2.497 5.311 21.466 ATOM 167 1H5* DG3 6 2.405 4.234 21.311 ATOM 168 2H5* DG3 6 3.314 5.487 22.169 ATOM 169 C4* DG3 6 2.838 5.960 20.114 ATOM 170 H4* DG3 6 3.802 5.574 19.778 ATOM 171 O4* DG3 6 1.836 5.637 19.148 ATOM 172 C1* DG3 6 1.432 6.832 18.496 ATOM 173 H1* DG3 6 2.102 7.024 17.653 ATOM 174 N9 DG3 6 0.041 6.717 18.000 ATOM 175 C8 DG3 6 -1.133 6.813 18.706 ATOM 176 H8 DG3 6 -1.162 7.026 19.770 ATOM 177 N7 DG3 6 -2.203 6.571 18.001 ATOM 178 C5 DG3 6 -1.709 6.366 16.712 ATOM 179 C6 DG3 6 -2.388 6.081 15.479 ATOM 180 O6 DG3 6 -3.590 5.879 15.296 ATOM 181 N1 DG3 6 -1.548 6.030 14.386 ATOM 182 H1 DG3 6 -1.988 5.962 13.483 ATOM 183 C2 DG3 6 -0.201 6.181 14.471 ATOM 184 N2 DG3 6 0.485 6.156 13.362 ATOM 185 1H2 DG3 6 0.034 6.030 12.464 ATOM 186 2H2 DG3 6 1.485 6.256 13.437 ATOM 187 N3 DG3 6 0.475 6.396 15.598 ATOM 188 C4 DG3 6 -0.338 6.489 16.693 ATOM 189 C3* DG3 6 2.918 7.495 20.196 ATOM 190 H3* DG3 6 2.965 7.837 21.233 ATOM 191 C2* DG3 6 1.623 7.940 19.533 ATOM 192 1H2* DG3 6 0.820 7.936 20.272 ATOM 193 2H2* DG3 6 1.710 8.922 19.065 ATOM 194 O3* DG3 6 4.018 7.991 19.450 ATOM 195 H3T DG3 6 4.027 8.963 19.524 TER ATOM 196 H5T DG5 7 -7.033 7.513 24.551 ATOM 197 O5* DG5 7 -7.942 7.256 24.292 ATOM 198 C5* DG5 7 -8.132 7.583 22.924 ATOM 199 1H5* DG5 7 -8.195 8.668 22.815 ATOM 200 2H5* DG5 7 -7.290 7.220 22.331 ATOM 201 C4* DG5 7 -9.424 6.959 22.384 ATOM 202 H4* DG5 7 -10.271 7.361 22.943 ATOM 203 O4* DG5 7 -9.551 7.308 21.008 ATOM 204 C1* DG5 7 -9.927 6.150 20.282 ATOM 205 H1* DG5 7 -11.015 6.034 20.315 ATOM 206 N9 DG5 7 -9.468 6.193 18.872 ATOM 207 C8 DG5 7 -10.226 6.045 17.737 ATOM 208 H8 DG5 7 -11.310 5.977 17.765 ATOM 209 N7 DG5 7 -9.531 5.989 16.632 ATOM 210 C5 DG5 7 -8.206 6.091 17.066 ATOM 211 C6 DG5 7 -6.962 6.038 16.346 ATOM 212 O6 DG5 7 -6.783 5.895 15.136 ATOM 213 N1 DG5 7 -5.845 6.148 17.150 ATOM 214 H1 DG5 7 -4.947 6.119 16.695 ATOM 215 C2 DG5 7 -5.916 6.302 18.497 ATOM 216 N2 DG5 7 -4.814 6.376 19.183 ATOM 217 1H2 DG5 7 -3.909 6.335 18.732 ATOM 218 2H2 DG5 7 -4.901 6.461 20.182 ATOM 219 N3 DG5 7 -7.036 6.374 19.199 ATOM 220 C4 DG5 7 -8.160 6.248 18.432 ATOM 221 C3* DG5 7 -9.440 5.424 22.491 ATOM 222 H3* DG5 7 -8.597 5.064 23.084 ATOM 223 C2* DG5 7 -9.292 4.988 21.040 ATOM 224 1H2* DG5 7 -8.235 4.878 20.816 ATOM 225 2H2* DG5 7 -9.804 4.060 20.817 ATOM 226 O3* DG5 7 -10.668 4.988 23.058 ATOM 227 P DG3 8 -10.968 3.449 23.322 ATOM 228 O1P DG3 8 -11.969 3.375 24.393 ATOM 229 O2P DG3 8 -9.691 2.750 23.515 ATOM 230 O5* DG3 8 -11.631 2.905 21.980 ATOM 231 C5* DG3 8 -12.829 3.487 21.479 ATOM 232 1H5* DG3 8 -12.769 4.573 21.557 ATOM 233 2H5* DG3 8 -13.677 3.146 22.075 ATOM 234 C4* DG3 8 -13.069 3.138 20.002 ATOM 235 H4* DG3 8 -13.979 3.645 19.676 ATOM 236 O4* DG3 8 -11.982 3.583 19.193 ATOM 237 C1* DG3 8 -11.792 2.639 18.152 ATOM 238 H1* DG3 8 -12.498 2.834 17.339 ATOM 239 N9 DG3 8 -10.404 2.685 17.642 ATOM 240 C8 DG3 8 -9.241 2.582 18.364 ATOM 241 H8 DG3 8 -9.234 2.484 19.442 ATOM 242 N7 DG3 8 -8.157 2.604 17.640 ATOM 243 C5 DG3 8 -8.636 2.702 16.331 ATOM 244 C6 DG3 8 -7.939 2.727 15.076 ATOM 245 O6 DG3 8 -6.724 2.682 14.875 ATOM 246 N1 DG3 8 -8.775 2.800 13.979 ATOM 247 H1 DG3 8 -8.341 2.769 13.071 ATOM 248 C2 DG3 8 -10.131 2.834 14.080 ATOM 249 N2 DG3 8 -10.821 2.844 12.974 ATOM 250 1H2 DG3 8 -10.362 2.826 12.072 ATOM 251 2H2 DG3 8 -11.827 2.855 13.052 ATOM 252 N3 DG3 8 -10.820 2.805 15.219 ATOM 253 C4 DG3 8 -10.012 2.743 16.321 ATOM 254 C3* DG3 8 -13.238 1.628 19.752 ATOM 255 H3* DG3 8 -13.140 1.059 20.680 ATOM 256 C2* DG3 8 -12.107 1.287 18.790 ATOM 257 1H2* DG3 8 -11.251 0.918 19.358 ATOM 258 2H2* DG3 8 -12.407 0.554 18.039 ATOM 259 O3* DG3 8 -14.482 1.366 19.124 ATOM 260 H3T DG3 8 -14.610 0.402 19.076 TER ATOM 261 K+ K+ 9 -5.134 4.400 13.431 TER END REMARK 3AA+1SS MMopt geometry ATOM 1 H5T DG5 1 -14.128 3.748 7.962 ATOM 2 O5* DG5 1 -13.299 3.427 7.552 ATOM 3 C5* DG5 1 -13.105 4.129 6.331 ATOM 4 1H5* DG5 1 -13.063 5.201 6.531 ATOM 5 2H5* DG5 1 -13.957 3.944 5.673 ATOM 6 C4* DG5 1 -11.821 3.724 5.582 ATOM 7 H4* DG5 1 -11.800 4.269 4.637 ATOM 8 O4* DG5 1 -10.671 4.076 6.348 ATOM 9 C1* DG5 1 -9.912 2.907 6.623 ATOM 10 H1* DG5 1 -9.072 2.845 5.924 ATOM 11 N9 DG5 1 -9.409 2.942 8.011 ATOM 12 C8 DG5 1 -10.137 2.904 9.174 ATOM 13 H8 DG5 1 -11.222 2.919 9.176 ATOM 14 N7 DG5 1 -9.412 2.843 10.259 ATOM 15 C5 DG5 1 -8.100 2.848 9.772 ATOM 16 C6 DG5 1 -6.842 2.776 10.457 ATOM 17 O6 DG5 1 -6.633 2.647 11.662 ATOM 18 N1 DG5 1 -5.747 2.856 9.619 ATOM 19 H1 DG5 1 -4.839 2.887 10.054 ATOM 20 C2 DG5 1 -5.846 2.949 8.269 ATOM 21 N2 DG5 1 -4.738 2.967 7.581 ATOM 22 1H2 DG5 1 -3.828 2.916 8.026 ATOM 23 2H2 DG5 1 -4.821 3.011 6.578 ATOM 24 N3 DG5 1 -6.987 2.984 7.588 ATOM 25 C4 DG5 1 -8.088 2.937 8.399 ATOM 26 C3* DG5 1 -11.737 2.219 5.281 ATOM 27 H3* DG5 1 -12.723 1.752 5.335 ATOM 28 C2* DG5 1 -10.833 1.709 6.397 ATOM 29 1H2* DG5 1 -11.435 1.493 7.279 ATOM 30 2H2* DG5 1 -10.265 0.826 6.114 ATOM 31 O3* DG5 1 -11.167 2.037 3.991 ATOM 32 P DG3 2 -10.940 0.596 3.357 ATOM 33 O1P DG3 2 -11.354 0.664 1.951 ATOM 34 O2P DG3 2 -11.580 -0.413 4.212 ATOM 35 O5* DG3 2 -9.375 0.353 3.401 ATOM 36 C5* DG3 2 -8.504 1.076 2.541 ATOM 37 1H5* DG3 2 -8.572 2.141 2.768 ATOM 38 2H5* DG3 2 -8.803 0.926 1.502 ATOM 39 C4* DG3 2 -7.044 0.629 2.696 ATOM 40 H4* DG3 2 -6.432 1.194 1.990 ATOM 41 O4* DG3 2 -6.605 0.894 4.027 ATOM 42 C1* DG3 2 -6.082 -0.305 4.577 ATOM 43 H1* DG3 2 -5.010 -0.351 4.365 ATOM 44 N9 DG3 2 -6.293 -0.348 6.041 ATOM 45 C8 DG3 2 -7.472 -0.404 6.742 ATOM 46 H8 DG3 2 -8.433 -0.420 6.245 ATOM 47 N7 DG3 2 -7.324 -0.426 8.043 ATOM 48 C5 DG3 2 -5.933 -0.397 8.212 ATOM 49 C6 DG3 2 -5.115 -0.383 9.396 ATOM 50 O6 DG3 2 -5.470 -0.362 10.576 ATOM 51 N1 DG3 2 -3.757 -0.374 9.136 ATOM 52 H1 DG3 2 -3.136 -0.390 9.929 ATOM 53 C2 DG3 2 -3.240 -0.377 7.879 ATOM 54 N2 DG3 2 -1.948 -0.454 7.735 ATOM 55 1H2 DG3 2 -1.326 -0.511 8.533 ATOM 56 2H2 DG3 2 -1.595 -0.488 6.792 ATOM 57 N3 DG3 2 -3.954 -0.368 6.760 ATOM 58 C4 DG3 2 -5.300 -0.371 6.990 ATOM 59 C3* DG3 2 -6.858 -0.875 2.434 ATOM 60 H3* DG3 2 -7.709 -1.292 1.889 ATOM 61 C2* DG3 2 -6.768 -1.454 3.838 ATOM 62 1H2* DG3 2 -7.770 -1.633 4.231 ATOM 63 2H2* DG3 2 -6.172 -2.367 3.871 ATOM 64 O3* DG3 2 -5.644 -1.123 1.741 ATOM 65 H3T DG3 2 -5.591 -2.075 1.542 TER ATOM 66 H5T DG5 3 0.203 4.055 4.257 ATOM 67 O5* DG5 3 0.683 3.562 4.954 ATOM 68 C5* DG5 3 1.959 4.158 5.139 ATOM 69 1H5* DG5 3 1.840 5.221 5.353 ATOM 70 2H5* DG5 3 2.536 4.062 4.216 ATOM 71 C4* DG5 3 2.765 3.515 6.284 ATOM 72 H4* DG5 3 3.761 3.965 6.284 ATOM 73 O4* DG5 3 2.139 3.778 7.539 ATOM 74 C1* DG5 3 1.711 2.559 8.135 ATOM 75 H1* DG5 3 2.358 2.339 8.990 ATOM 76 N9 DG5 3 0.311 2.686 8.601 ATOM 77 C8 DG5 3 -0.839 2.751 7.849 ATOM 78 H8 DG5 3 -0.822 2.740 6.765 ATOM 79 N7 DG5 3 -1.940 2.833 8.546 ATOM 80 C5 DG5 3 -1.481 2.822 9.867 ATOM 81 C6 DG5 3 -2.198 2.884 11.106 ATOM 82 O6 DG5 3 -3.415 2.930 11.280 ATOM 83 N1 DG5 3 -1.385 2.876 12.221 ATOM 84 H1 DG5 3 -1.842 2.956 13.116 ATOM 85 C2 DG5 3 -0.032 2.788 12.160 ATOM 86 N2 DG5 3 0.624 2.790 13.288 ATOM 87 1H2 DG5 3 0.149 2.886 14.178 ATOM 88 2H2 DG5 3 1.630 2.733 13.239 ATOM 89 N3 DG5 3 0.676 2.701 11.036 ATOM 90 C4 DG5 3 -0.107 2.733 9.913 ATOM 91 C3* DG5 3 2.915 1.995 6.134 ATOM 92 H3* DG5 3 2.688 1.687 5.111 ATOM 93 C2* DG5 3 1.871 1.446 7.100 ATOM 94 1H2* DG5 3 0.946 1.260 6.557 ATOM 95 2H2* DG5 3 2.202 0.532 7.581 ATOM 96 O3* DG5 3 4.235 1.599 6.482 ATOM 97 P DG3 4 4.716 0.085 6.357 ATOM 98 O1P DG3 4 6.102 0.100 5.870 ATOM 99 O2P DG3 4 3.721 -0.669 5.583 ATOM 100 O5* DG3 4 4.717 -0.497 7.831 ATOM 101 C5* DG3 4 5.704 -0.097 8.771 ATOM 102 1H5* DG3 4 5.651 0.984 8.911 ATOM 103 2H5* DG3 4 6.696 -0.347 8.392 ATOM 104 C4* DG3 4 5.511 -0.778 10.134 ATOM 105 H4* DG3 4 6.314 -0.452 10.797 ATOM 106 O4* DG3 4 4.251 -0.395 10.684 ATOM 107 C1* DG3 4 3.495 -1.565 10.963 ATOM 108 H1* DG3 4 3.674 -1.855 12.002 ATOM 109 N9 DG3 4 2.049 -1.292 10.778 ATOM 110 C8 DG3 4 1.332 -1.171 9.614 ATOM 111 H8 DG3 4 1.787 -1.309 8.639 ATOM 112 N7 DG3 4 0.072 -0.862 9.785 ATOM 113 C5 DG3 4 -0.070 -0.818 11.178 ATOM 114 C6 DG3 4 -1.214 -0.563 12.015 ATOM 115 O6 DG3 4 -2.365 -0.260 11.687 ATOM 116 N1 DG3 4 -0.951 -0.684 13.367 ATOM 117 H1 DG3 4 -1.729 -0.583 13.998 ATOM 118 C2 DG3 4 0.278 -0.985 13.862 ATOM 119 N2 DG3 4 0.411 -1.134 15.149 ATOM 120 1H2 DG3 4 -0.380 -1.067 15.780 ATOM 121 2H2 DG3 4 1.328 -1.384 15.489 ATOM 122 N3 DG3 4 1.367 -1.197 13.130 ATOM 123 C4 DG3 4 1.131 -1.104 11.788 ATOM 124 C3* DG3 4 5.530 -2.312 10.036 ATOM 125 H3* DG3 4 6.003 -2.643 9.108 ATOM 126 C2* DG3 4 4.050 -2.669 10.059 ATOM 127 1H2* DG3 4 3.641 -2.603 9.051 ATOM 128 2H2* DG3 4 3.874 -3.661 10.479 ATOM 129 O3* DG3 4 6.180 -2.879 11.164 ATOM 130 H3T DG3 4 6.285 -3.835 11.012 TER ATOM 131 H5T DG5 5 -7.790 -3.886 21.287 ATOM 132 O5* DG5 5 -6.836 -3.906 21.498 ATOM 133 C5* DG5 5 -6.328 -2.582 21.471 ATOM 134 1H5* DG5 5 -6.788 -1.997 22.269 ATOM 135 2H5* DG5 5 -6.560 -2.114 20.514 ATOM 136 C4* DG5 5 -4.808 -2.593 21.672 ATOM 137 H4* DG5 5 -4.597 -3.103 22.615 ATOM 138 O4* DG5 5 -4.119 -3.277 20.625 ATOM 139 C1* DG5 5 -2.853 -2.653 20.425 ATOM 140 H1* DG5 5 -2.054 -3.391 20.549 ATOM 141 N9 DG5 5 -2.711 -2.038 19.071 ATOM 142 C8 DG5 5 -1.531 -1.819 18.402 ATOM 143 H8 DG5 5 -0.564 -2.052 18.840 ATOM 144 N7 DG5 5 -1.668 -1.337 17.196 ATOM 145 C5 DG5 5 -3.053 -1.202 17.056 ATOM 146 C6 DG5 5 -3.844 -0.753 15.941 ATOM 147 O6 DG5 5 -3.465 -0.373 14.832 ATOM 148 N1 DG5 5 -5.204 -0.770 16.180 ATOM 149 H1 DG5 5 -5.815 -0.585 15.401 ATOM 150 C2 DG5 5 -5.744 -1.137 17.367 ATOM 151 N2 DG5 5 -7.043 -1.116 17.480 ATOM 152 1H2 DG5 5 -7.645 -0.843 16.712 ATOM 153 2H2 DG5 5 -7.431 -1.402 18.361 ATOM 154 N3 DG5 5 -5.054 -1.563 18.419 ATOM 155 C4 DG5 5 -3.701 -1.591 18.208 ATOM 156 C3* DG5 5 -4.188 -1.198 21.750 ATOM 157 H3* DG5 5 -4.556 -0.589 20.922 ATOM 158 C2* DG5 5 -2.729 -1.592 21.518 ATOM 159 1H2* DG5 5 -2.119 -0.752 21.194 ATOM 160 2H2* DG5 5 -2.306 -2.042 22.418 ATOM 161 O3* DG5 5 -4.485 -0.598 23.006 ATOM 162 P DG3 6 -3.676 0.625 23.639 ATOM 163 O1P DG3 6 -2.291 0.202 23.866 ATOM 164 O2P DG3 6 -4.446 1.012 24.826 ATOM 165 O5* DG3 6 -3.705 1.901 22.669 ATOM 166 C5* DG3 6 -3.008 1.969 21.428 ATOM 167 1H5* DG3 6 -3.335 2.881 20.929 ATOM 168 2H5* DG3 6 -3.302 1.141 20.788 ATOM 169 C4* DG3 6 -1.467 2.010 21.510 ATOM 170 H4* DG3 6 -1.110 1.303 22.251 ATOM 171 O4* DG3 6 -0.908 1.639 20.256 ATOM 172 C1* DG3 6 -0.310 2.767 19.631 ATOM 173 H1* DG3 6 0.777 2.647 19.678 ATOM 174 N9 DG3 6 -0.731 2.880 18.208 ATOM 175 C8 DG3 6 0.055 3.132 17.109 ATOM 176 H8 DG3 6 1.128 3.289 17.188 ATOM 177 N7 DG3 6 -0.591 3.147 15.970 ATOM 178 C5 DG3 6 -1.919 2.908 16.346 ATOM 179 C6 DG3 6 -3.130 2.813 15.574 ATOM 180 O6 DG3 6 -3.274 2.893 14.355 ATOM 181 N1 DG3 6 -4.266 2.592 16.327 ATOM 182 H1 DG3 6 -5.149 2.551 15.842 ATOM 183 C2 DG3 6 -4.238 2.447 17.672 ATOM 184 N2 DG3 6 -5.350 2.220 18.305 ATOM 185 1H2 DG3 6 -6.246 2.212 17.833 ATOM 186 2H2 DG3 6 -5.296 2.125 19.304 ATOM 187 N3 DG3 6 -3.153 2.520 18.420 ATOM 188 C4 DG3 6 -2.012 2.753 17.710 ATOM 189 C3* DG3 6 -0.929 3.401 21.856 ATOM 190 H3* DG3 6 -1.666 3.980 22.419 ATOM 191 C2* DG3 6 -0.694 3.993 20.469 ATOM 192 1H2* DG3 6 -1.620 4.436 20.099 ATOM 193 2H2* DG3 6 0.103 4.738 20.475 ATOM 194 O3* DG3 6 0.291 3.303 22.575 ATOM 195 H3T DG3 6 0.530 4.191 22.897 TER ATOM 196 H5T DG5 7 -10.580 3.385 22.342 ATOM 197 O5* DG5 7 -10.955 2.983 21.531 ATOM 198 C5* DG5 7 -12.228 3.566 21.283 ATOM 199 1H5* DG5 7 -12.139 4.654 21.281 ATOM 200 2H5* DG5 7 -12.915 3.285 22.084 ATOM 201 C4* DG5 7 -12.836 3.122 19.941 ATOM 202 H4* DG5 7 -13.831 3.565 19.859 ATOM 203 O4* DG5 7 -12.032 3.587 18.855 ATOM 204 C1* DG5 7 -11.702 2.493 18.010 ATOM 205 H1* DG5 7 -12.407 2.445 17.173 ATOM 206 N9 DG5 7 -10.318 2.629 17.501 ATOM 207 C8 DG5 7 -9.154 2.601 18.228 ATOM 208 H8 DG5 7 -9.150 2.601 19.313 ATOM 209 N7 DG5 7 -8.072 2.549 17.502 ATOM 210 C5 DG5 7 -8.548 2.570 16.188 ATOM 211 C6 DG5 7 -7.856 2.503 14.929 ATOM 212 O6 DG5 7 -6.648 2.358 14.720 ATOM 213 N1 DG5 7 -8.694 2.604 13.836 ATOM 214 H1 DG5 7 -8.258 2.624 12.928 ATOM 215 C2 DG5 7 -10.047 2.704 13.942 ATOM 216 N2 DG5 7 -10.744 2.761 12.844 ATOM 217 1H2 DG5 7 -10.295 2.716 11.937 ATOM 218 2H2 DG5 7 -11.747 2.788 12.935 ATOM 219 N3 DG5 7 -10.731 2.723 15.082 ATOM 220 C4 DG5 7 -9.923 2.660 16.181 ATOM 221 C3* DG5 7 -12.971 1.596 19.822 ATOM 222 H3* DG5 7 -12.814 1.113 20.788 ATOM 223 C2* DG5 7 -11.846 1.231 18.858 ATOM 224 1H2* DG5 7 -10.942 1.034 19.434 ATOM 225 2H2* DG5 7 -12.077 0.369 18.236 ATOM 226 O3* DG5 7 -14.264 1.285 19.322 ATOM 227 P DG3 8 -14.722 -0.209 19.035 ATOM 228 O1P DG3 8 -16.174 -0.282 19.242 ATOM 229 O2P DG3 8 -13.863 -1.126 19.794 ATOM 230 O5* DG3 8 -14.436 -0.428 17.491 ATOM 231 C5* DG3 8 -15.136 0.333 16.516 ATOM 232 1H5* DG3 8 -14.987 1.397 16.710 ATOM 233 2H5* DG3 8 -16.203 0.117 16.576 ATOM 234 C4* DG3 8 -14.645 0.028 15.097 ATOM 235 H4* DG3 8 -15.241 0.611 14.392 ATOM 236 O4* DG3 8 -13.274 0.391 14.963 ATOM 237 C1* DG3 8 -12.636 -0.621 14.207 ATOM 238 H1* DG3 8 -12.841 -0.464 13.144 ATOM 239 N9 DG3 8 -11.173 -0.635 14.428 ATOM 240 C8 DG3 8 -10.483 -0.713 15.612 ATOM 241 H8 DG3 8 -10.988 -0.757 16.569 ATOM 242 N7 DG3 8 -9.181 -0.723 15.478 ATOM 243 C5 DG3 8 -8.999 -0.668 14.089 ATOM 244 C6 DG3 8 -7.806 -0.644 13.287 ATOM 245 O6 DG3 8 -6.633 -0.669 13.659 ATOM 246 N1 DG3 8 -8.047 -0.565 11.928 ATOM 247 H1 DG3 8 -7.246 -0.562 11.317 ATOM 248 C2 DG3 8 -9.295 -0.534 11.394 ATOM 249 N2 DG3 8 -9.414 -0.503 10.096 ATOM 250 1H2 DG3 8 -8.607 -0.480 9.484 ATOM 251 2H2 DG3 8 -10.352 -0.478 9.727 ATOM 252 N3 DG3 8 -10.424 -0.559 12.094 ATOM 253 C4 DG3 8 -10.214 -0.618 13.443 ATOM 254 C3* DG3 8 -14.765 -1.464 14.736 ATOM 255 H3* DG3 8 -15.306 -2.020 15.507 ATOM 256 C2* DG3 8 -13.311 -1.914 14.657 ATOM 257 1H2* DG3 8 -12.961 -2.207 15.648 ATOM 258 2H2* DG3 8 -13.164 -2.721 13.938 ATOM 259 O3* DG3 8 -15.379 -1.625 13.467 ATOM 260 H3T DG3 8 -15.452 -2.576 13.272 TER ATOM 261 K+ K+ 9 -4.695 1.073 12.839 TER END REMARK AS MMopt geometry ATOM 1 H5T DG5 1 1.723 21.322 40.382 ATOM 2 O5* DG5 1 2.417 20.656 40.202 ATOM 3 C5* DG5 1 1.827 19.536 39.557 ATOM 4 1H5* DG5 1 1.463 19.829 38.571 ATOM 5 2H5* DG5 1 0.974 19.187 40.144 ATOM 6 C4* DG5 1 2.809 18.364 39.389 ATOM 7 H4* DG5 1 2.259 17.516 38.975 ATOM 8 O4* DG5 1 3.854 18.719 38.487 ATOM 9 C1* DG5 1 5.085 18.319 39.063 ATOM 10 H1* DG5 1 5.267 17.266 38.831 ATOM 11 N9 DG5 1 6.197 19.130 38.529 ATOM 12 C8 DG5 1 6.459 20.465 38.709 ATOM 13 H8 DG5 1 5.843 21.101 39.338 ATOM 14 N7 DG5 1 7.484 20.903 38.027 ATOM 15 C5 DG5 1 7.955 19.761 37.371 ATOM 16 C6 DG5 1 9.054 19.572 36.468 ATOM 17 O6 DG5 1 9.843 20.414 36.041 ATOM 18 N1 DG5 1 9.222 18.263 36.058 ATOM 19 H1 DG5 1 9.979 18.076 35.420 ATOM 20 C2 DG5 1 8.416 17.249 36.468 ATOM 21 N2 DG5 1 8.686 16.044 36.059 ATOM 22 1H2 DG5 1 9.436 15.872 35.401 ATOM 23 2H2 DG5 1 8.098 15.299 36.395 ATOM 24 N3 DG5 1 7.368 17.381 37.273 ATOM 25 C4 DG5 1 7.188 18.667 37.697 ATOM 26 C3* DG5 1 3.467 17.926 40.709 ATOM 27 H3* DG5 1 2.961 18.366 41.571 ATOM 28 C2* DG5 1 4.891 18.467 40.566 ATOM 29 1H2* DG5 1 4.920 19.515 40.866 ATOM 30 2H2* DG5 1 5.632 17.889 41.114 ATOM 31 O3* DG5 1 3.441 16.505 40.774 ATOM 32 P DG3 2 3.855 15.710 42.088 ATOM 33 O1P DG3 2 2.646 15.050 42.598 ATOM 34 O2P DG3 2 4.612 16.580 42.993 ATOM 35 O5* DG3 2 4.821 14.565 41.576 ATOM 36 C5* DG3 2 5.975 14.864 40.813 ATOM 37 1H5* DG3 2 6.677 15.471 41.387 ATOM 38 2H5* DG3 2 5.688 15.411 39.915 ATOM 39 C4* DG3 2 6.640 13.557 40.384 ATOM 40 H4* DG3 2 5.876 12.890 39.983 ATOM 41 O4* DG3 2 7.595 13.850 39.377 ATOM 42 C1* DG3 2 8.874 13.442 39.832 ATOM 43 H1* DG3 2 9.061 12.430 39.463 ATOM 44 N9 DG3 2 9.925 14.350 39.317 ATOM 45 C8 DG3 2 10.987 13.996 38.526 ATOM 46 H8 DG3 2 11.196 12.963 38.260 ATOM 47 N7 DG3 2 11.695 15.003 38.093 ATOM 48 C5 DG3 2 11.068 16.113 38.667 ATOM 49 C6 DG3 2 11.364 17.513 38.555 ATOM 50 O6 DG3 2 12.234 18.057 37.875 ATOM 51 N1 DG3 2 10.532 18.320 39.306 ATOM 52 H1 DG3 2 10.730 19.308 39.302 ATOM 53 C2 DG3 2 9.525 17.834 40.078 ATOM 54 N2 DG3 2 8.830 18.685 40.778 ATOM 55 1H2 DG3 2 9.034 19.678 40.752 ATOM 56 2H2 DG3 2 8.135 18.305 41.398 ATOM 57 N3 DG3 2 9.205 16.550 40.200 ATOM 58 C4 DG3 2 10.007 15.725 39.456 ATOM 59 C3* DG3 2 7.369 12.866 41.546 ATOM 60 H3* DG3 2 6.959 13.169 42.513 ATOM 61 C2* DG3 2 8.792 13.375 41.358 ATOM 62 1H2* DG3 2 8.894 14.367 41.800 ATOM 63 2H2* DG3 2 9.533 12.691 41.774 ATOM 64 O3* DG3 2 7.336 11.455 41.400 ATOM 65 H3T DG3 2 7.798 11.055 42.158 TER ATOM 66 H5T DG5 3 17.861 30.173 37.966 ATOM 67 O5* DG5 3 18.002 29.436 37.340 ATOM 68 C5* DG5 3 19.393 29.150 37.263 ATOM 69 1H5* DG5 3 19.766 28.900 38.258 ATOM 70 2H5* DG5 3 19.924 30.039 36.918 ATOM 71 C4* DG5 3 19.731 27.983 36.314 ATOM 72 H4* DG5 3 20.816 27.857 36.311 ATOM 73 O4* DG5 3 19.121 26.784 36.791 ATOM 74 C1* DG5 3 18.309 26.256 35.754 ATOM 75 H1* DG5 3 18.913 25.575 35.149 ATOM 76 N9 DG5 3 17.163 25.509 36.308 ATOM 77 C8 DG5 3 16.121 25.963 37.078 ATOM 78 H8 DG5 3 16.032 27.002 37.374 ATOM 79 N7 DG5 3 15.283 25.029 37.448 ATOM 80 C5 DG5 3 15.802 23.871 36.851 ATOM 81 C6 DG5 3 15.346 22.508 36.854 ATOM 82 O6 DG5 3 14.347 22.037 37.397 ATOM 83 N1 DG5 3 16.150 21.645 36.134 ATOM 84 H1 DG5 3 15.894 20.670 36.132 ATOM 85 C2 DG5 3 17.265 22.045 35.471 ATOM 86 N2 DG5 3 17.930 21.156 34.789 ATOM 87 1H2 DG5 3 17.618 20.194 34.716 ATOM 88 2H2 DG5 3 18.753 21.473 34.300 ATOM 89 N3 DG5 3 17.730 23.289 35.444 ATOM 90 C4 DG5 3 16.951 24.161 36.152 ATOM 91 C3* DG5 3 19.253 28.188 34.864 ATOM 92 H3* DG5 3 19.136 29.247 34.626 ATOM 93 C2* DG5 3 17.915 27.448 34.887 ATOM 94 1H2* DG5 3 17.149 28.051 35.372 ATOM 95 2H2* DG5 3 17.571 27.144 33.903 ATOM 96 O3* DG5 3 20.204 27.551 34.010 ATOM 97 P DG3 4 20.216 27.720 32.426 ATOM 98 O1P DG3 4 21.428 27.052 31.936 ATOM 99 O2P DG3 4 20.032 29.141 32.113 ATOM 100 O5* DG3 4 18.959 26.938 31.866 ATOM 101 C5* DG3 4 18.815 25.540 32.046 ATOM 102 1H5* DG3 4 17.755 25.331 31.998 ATOM 103 2H5* DG3 4 19.169 25.243 33.033 ATOM 104 C4* DG3 4 19.519 24.682 30.990 ATOM 105 H4* DG3 4 20.596 24.844 31.043 ATOM 106 O4* DG3 4 19.206 23.323 31.281 ATOM 107 C1* DG3 4 18.272 22.829 30.325 ATOM 108 H1* DG3 4 18.815 22.154 29.658 ATOM 109 N9 DG3 4 17.171 22.060 30.973 ATOM 110 C8 DG3 4 16.938 20.713 30.843 ATOM 111 H8 DG3 4 17.529 20.084 30.183 ATOM 112 N7 DG3 4 15.979 20.248 31.599 ATOM 113 C5 DG3 4 15.513 21.385 32.268 ATOM 114 C6 DG3 4 14.475 21.544 33.251 ATOM 115 O6 DG3 4 13.774 20.679 33.775 ATOM 116 N1 DG3 4 14.272 22.849 33.651 ATOM 117 H1 DG3 4 13.502 23.022 34.278 ATOM 118 C2 DG3 4 14.998 23.888 33.173 ATOM 119 N2 DG3 4 14.734 25.083 33.621 ATOM 120 1H2 DG3 4 14.021 25.243 34.324 ATOM 121 2H2 DG3 4 15.249 25.845 33.213 ATOM 122 N3 DG3 4 15.968 23.786 32.276 ATOM 123 C4 DG3 4 16.203 22.506 31.859 ATOM 124 C3* DG3 4 19.009 24.960 29.570 ATOM 125 H3* DG3 4 18.706 26.004 29.454 ATOM 126 C2* DG3 4 17.812 24.020 29.475 ATOM 127 1H2* DG3 4 16.934 24.500 29.906 ATOM 128 2H2* DG3 4 17.608 23.723 28.445 ATOM 129 O3* DG3 4 19.990 24.615 28.605 ATOM 130 H3T DG3 4 19.629 24.793 27.720 TER ATOM 131 H5T DG5 5 22.255 16.019 32.012 ATOM 132 O5* DG5 5 21.312 15.758 32.072 ATOM 133 C5* DG5 5 21.237 14.391 32.451 ATOM 134 1H5* DG5 5 21.691 14.260 33.436 ATOM 135 2H5* DG5 5 21.799 13.786 31.736 ATOM 136 C4* DG5 5 19.793 13.864 32.505 ATOM 137 H4* DG5 5 19.827 12.801 32.753 ATOM 138 O4* DG5 5 19.060 14.554 33.516 ATOM 139 C1* DG5 5 17.840 15.006 32.953 ATOM 140 H1* DG5 5 17.087 14.221 33.053 ATOM 141 N9 DG5 5 17.366 16.221 33.648 ATOM 142 C8 DG5 5 17.892 17.490 33.637 ATOM 143 H8 DG5 5 18.771 17.751 33.057 ATOM 144 N7 DG5 5 17.261 18.336 34.408 ATOM 145 C5 DG5 5 16.222 17.572 34.951 ATOM 146 C6 DG5 5 15.174 17.912 35.874 ATOM 147 O6 DG5 5 14.959 18.993 36.421 ATOM 148 N1 DG5 5 14.311 16.867 36.148 ATOM 149 H1 DG5 5 13.558 17.049 36.793 ATOM 150 C2 DG5 5 14.446 15.630 35.602 ATOM 151 N2 DG5 5 13.567 14.720 35.906 ATOM 152 1H2 DG5 5 12.831 14.900 36.578 ATOM 153 2H2 DG5 5 13.682 13.812 35.484 ATOM 154 N3 DG5 5 15.411 15.264 34.768 ATOM 155 C4 DG5 5 16.271 16.283 34.475 ATOM 156 C3* DG5 5 19.033 14.036 31.177 ATOM 157 H3* DG5 5 19.717 14.254 30.354 ATOM 158 C2* DG5 5 18.123 15.228 31.472 ATOM 159 1H2* DG5 5 18.668 16.157 31.308 ATOM 160 2H2* DG5 5 17.200 15.220 30.895 ATOM 161 O3* DG5 5 18.294 12.848 30.920 ATOM 162 P DG3 6 17.547 12.589 29.539 ATOM 163 O1P DG3 6 18.232 11.474 28.875 ATOM 164 O2P DG3 6 17.385 13.848 28.803 ATOM 165 O5* DG3 6 16.111 12.067 29.953 ATOM 166 C5* DG3 6 15.260 12.840 30.779 ATOM 167 1H5* DG3 6 14.976 13.768 30.281 ATOM 168 2H5* DG3 6 15.775 13.084 31.708 ATOM 169 C4* DG3 6 14.015 12.022 31.120 ATOM 170 H4* DG3 6 14.323 11.010 31.388 ATOM 171 O4* DG3 6 13.374 12.632 32.229 ATOM 172 C1* DG3 6 12.072 13.031 31.839 ATOM 173 H1* DG3 6 11.372 12.243 32.131 ATOM 174 N9 DG3 6 11.688 14.295 32.507 ATOM 175 C8 DG3 6 10.601 14.482 33.322 ATOM 176 H8 DG3 6 9.866 13.701 33.500 ATOM 177 N7 DG3 6 10.548 15.656 33.886 ATOM 178 C5 DG3 6 11.675 16.310 33.382 ATOM 179 C6 DG3 6 12.174 17.629 33.638 ATOM 180 O6 DG3 6 11.718 18.476 34.405 ATOM 181 N1 DG3 6 13.318 17.940 32.933 ATOM 182 H1 DG3 6 13.684 18.873 33.047 ATOM 183 C2 DG3 6 13.914 17.079 32.068 ATOM 184 N2 DG3 6 14.966 17.501 31.423 ATOM 185 1H2 DG3 6 15.327 18.439 31.561 ATOM 186 2H2 DG3 6 15.354 16.884 30.731 ATOM 187 N3 DG3 6 13.492 15.847 31.802 ATOM 188 C4 DG3 6 12.365 15.503 32.505 ATOM 189 C3* DG3 6 13.011 11.967 29.960 ATOM 190 H3* DG3 6 13.504 12.133 28.998 ATOM 191 C2* DG3 6 12.073 13.113 30.312 ATOM 192 1H2* DG3 6 12.495 14.059 29.971 ATOM 193 2H2* DG3 6 11.073 12.969 29.899 ATOM 194 O3* DG3 6 12.298 10.740 29.957 ATOM 195 H3T DG3 6 11.723 10.720 29.171 TER ATOM 196 H5T DG5 7 12.409 32.958 35.842 ATOM 197 O5* DG5 7 11.802 32.581 36.515 ATOM 198 C5* DG5 7 11.992 31.179 36.547 ATOM 199 1H5* DG5 7 12.920 30.957 37.079 ATOM 200 2H5* DG5 7 12.077 30.790 35.530 ATOM 201 C4* DG5 7 10.806 30.501 37.254 ATOM 202 H4* DG5 7 9.927 31.141 37.158 ATOM 203 O4* DG5 7 10.556 29.252 36.619 ATOM 204 C1* DG5 7 10.815 28.221 37.554 ATOM 205 H1* DG5 7 9.874 27.938 38.036 ATOM 206 N9 DG5 7 11.370 27.040 36.869 ATOM 207 C8 DG5 7 12.496 26.939 36.091 ATOM 208 H8 DG5 7 13.144 27.784 35.890 ATOM 209 N7 DG5 7 12.689 25.748 35.588 ATOM 210 C5 DG5 7 11.616 25.002 36.089 ATOM 211 C6 DG5 7 11.261 23.621 35.926 ATOM 212 O6 DG5 7 11.858 22.750 35.295 ATOM 213 N1 DG5 7 10.105 23.259 36.593 ATOM 214 H1 DG5 7 9.798 22.304 36.495 ATOM 215 C2 DG5 7 9.369 24.131 37.333 ATOM 216 N2 DG5 7 8.312 23.685 37.947 ATOM 217 1H2 DG5 7 8.055 22.705 37.914 ATOM 218 2H2 DG5 7 7.795 24.342 38.509 ATOM 219 N3 DG5 7 9.657 25.414 37.509 ATOM 220 C4 DG5 7 10.800 25.791 36.864 ATOM 221 C3* DG5 7 11.065 30.206 38.740 ATOM 222 H3* DG5 7 11.720 30.953 39.196 ATOM 223 C2* DG5 7 11.734 28.836 38.607 ATOM 224 1H2* DG5 7 12.753 28.935 38.231 ATOM 225 2H2* DG5 7 11.739 28.267 39.533 ATOM 226 O3* DG5 7 9.800 30.123 39.395 ATOM 227 P DG3 8 9.634 30.161 40.977 ATOM 228 O1P DG3 8 8.195 30.108 41.259 ATOM 229 O2P DG3 8 10.400 31.304 41.487 ATOM 230 O5* DG3 8 10.294 28.833 41.536 ATOM 231 C5* DG3 8 9.781 27.553 41.195 ATOM 232 1H5* DG3 8 10.601 26.851 41.292 ATOM 233 2H5* DG3 8 9.451 27.539 40.156 ATOM 234 C4* DG3 8 8.631 27.066 42.081 ATOM 235 H4* DG3 8 7.797 27.766 42.026 ATOM 236 O4* DG3 8 8.235 25.788 41.594 ATOM 237 C1* DG3 8 8.691 24.776 42.485 ATOM 238 H1* DG3 8 7.817 24.410 43.033 ATOM 239 N9 DG3 8 9.299 23.627 41.758 ATOM 240 C8 DG3 8 8.824 22.339 41.753 ATOM 241 H8 DG3 8 7.972 22.034 42.353 ATOM 242 N7 DG3 8 9.456 21.529 40.948 ATOM 243 C5 DG3 8 10.452 22.335 40.390 ATOM 244 C6 DG3 8 11.469 22.033 39.420 ATOM 245 O6 DG3 8 11.668 20.978 38.819 ATOM 246 N1 DG3 8 12.311 23.091 39.142 ATOM 247 H1 DG3 8 13.084 22.909 38.522 ATOM 248 C2 DG3 8 12.191 24.307 39.727 ATOM 249 N2 DG3 8 13.058 25.227 39.402 ATOM 250 1H2 DG3 8 13.787 25.059 38.716 ATOM 251 2H2 DG3 8 12.996 26.099 39.898 ATOM 252 N3 DG3 8 11.264 24.631 40.621 ATOM 253 C4 DG3 8 10.399 23.610 40.912 ATOM 254 C3* DG3 8 9.067 26.871 43.538 ATOM 255 H3* DG3 8 9.842 27.588 43.821 ATOM 256 C2* DG3 8 9.611 25.445 43.512 ATOM 257 1H2* DG3 8 10.645 25.449 43.168 ATOM 258 2H2* DG3 8 9.540 24.963 44.488 ATOM 259 O3* DG3 8 7.954 26.966 44.414 ATOM 260 H3T DG3 8 8.268 26.843 45.326 TER ATOM 261 K+ K+ 9 12.558 20.284 36.273 TER END REMARK SA-aaaa MMopt geometry ATOM 1 H5T DG5 1 28.832 18.696 35.051 ATOM 2 O5* DG5 1 28.955 19.642 35.253 ATOM 3 C5* DG5 1 29.735 20.222 34.216 ATOM 4 1H5* DG5 1 29.410 19.824 33.253 ATOM 5 2H5* DG5 1 30.779 19.940 34.364 ATOM 6 C4* DG5 1 29.650 21.762 34.155 ATOM 7 H4* DG5 1 30.462 22.113 33.515 ATOM 8 O4* DG5 1 28.408 22.181 33.591 ATOM 9 C1* DG5 1 27.779 23.080 34.497 ATOM 10 H1* DG5 1 28.100 24.101 34.269 ATOM 11 N9 DG5 1 26.299 23.004 34.469 ATOM 12 C8 DG5 1 25.400 24.037 34.573 ATOM 13 H8 DG5 1 25.712 25.074 34.648 ATOM 14 N7 DG5 1 24.147 23.665 34.563 ATOM 15 C5 DG5 1 24.221 22.271 34.469 ATOM 16 C6 DG5 1 23.195 21.265 34.438 ATOM 17 O6 DG5 1 21.975 21.414 34.474 ATOM 18 N1 DG5 1 23.677 19.973 34.372 ATOM 19 H1 DG5 1 22.999 19.229 34.329 ATOM 20 C2 DG5 1 24.999 19.676 34.319 ATOM 21 N2 DG5 1 25.360 18.427 34.260 ATOM 22 1H2 DG5 1 24.689 17.672 34.324 ATOM 23 2H2 DG5 1 26.350 18.250 34.271 ATOM 24 N3 DG5 1 25.974 20.570 34.330 ATOM 25 C4 DG5 1 25.532 21.859 34.413 ATOM 26 C3* DG5 1 29.782 22.440 35.528 ATOM 27 H3* DG5 1 30.259 21.779 36.254 ATOM 28 C2* DG5 1 28.319 22.698 35.868 ATOM 29 1H2* DG5 1 27.844 21.786 36.229 ATOM 30 2H2* DG5 1 28.191 23.502 36.585 ATOM 31 O3* DG5 1 30.496 23.661 35.375 ATOM 32 P DG3 2 31.006 24.510 36.617 ATOM 33 O1P DG3 2 31.947 25.504 36.090 ATOM 34 O2P DG3 2 31.495 23.577 37.639 ATOM 35 O5* DG3 2 29.756 25.285 37.222 ATOM 36 C5* DG3 2 29.216 26.432 36.578 ATOM 37 1H5* DG3 2 29.078 26.227 35.515 ATOM 38 2H5* DG3 2 29.909 27.269 36.683 ATOM 39 C4* DG3 2 27.857 26.828 37.174 ATOM 40 H4* DG3 2 27.541 27.769 36.720 ATOM 41 O4* DG3 2 26.883 25.829 36.885 ATOM 42 C1* DG3 2 26.043 25.711 38.018 ATOM 43 H1* DG3 2 25.316 26.528 38.017 ATOM 44 N9 DG3 2 25.324 24.418 38.008 ATOM 45 C8 DG3 2 25.829 23.149 38.152 ATOM 46 H8 DG3 2 26.882 22.958 38.327 ATOM 47 N7 DG3 2 24.940 22.198 38.039 ATOM 48 C5 DG3 2 23.742 22.899 37.862 ATOM 49 C6 DG3 2 22.393 22.434 37.713 ATOM 50 O6 DG3 2 21.990 21.273 37.659 ATOM 51 N1 DG3 2 21.459 23.447 37.628 ATOM 52 H1 DG3 2 20.490 23.173 37.610 ATOM 53 C2 DG3 2 21.787 24.765 37.639 ATOM 54 N2 DG3 2 20.820 25.637 37.583 ATOM 55 1H2 DG3 2 19.849 25.353 37.565 ATOM 56 2H2 DG3 2 21.075 26.611 37.543 ATOM 57 N3 DG3 2 23.024 25.244 37.743 ATOM 58 C4 DG3 2 23.965 24.257 37.860 ATOM 59 C3* DG3 2 27.886 27.005 38.706 ATOM 60 H3* DG3 2 28.898 26.895 39.102 ATOM 61 C2* DG3 2 26.980 25.887 39.210 ATOM 62 1H2* DG3 2 27.571 24.985 39.381 ATOM 63 2H2* DG3 2 26.435 26.169 40.112 ATOM 64 O3* DG3 2 27.329 28.256 39.081 ATOM 65 H3T DG3 2 27.396 28.342 40.050 TER ATOM 66 H5T DG5 3 21.535 28.884 35.080 ATOM 67 O5* DG5 3 20.574 28.944 35.234 ATOM 68 C5* DG5 3 19.986 29.730 34.206 ATOM 69 1H5* DG5 3 20.378 29.411 33.239 ATOM 70 2H5* DG5 3 20.269 30.773 34.358 ATOM 71 C4* DG5 3 18.446 29.648 34.153 ATOM 72 H4* DG5 3 18.094 30.461 33.515 ATOM 73 O4* DG5 3 18.020 28.407 33.589 ATOM 74 C1* DG5 3 17.125 27.777 34.498 ATOM 75 H1* DG5 3 16.104 28.097 34.274 ATOM 76 N9 DG5 3 17.202 26.297 34.469 ATOM 77 C8 DG5 3 16.169 25.397 34.569 ATOM 78 H8 DG5 3 15.131 25.708 34.643 ATOM 79 N7 DG5 3 16.543 24.144 34.558 ATOM 80 C5 DG5 3 17.937 24.219 34.465 ATOM 81 C6 DG5 3 18.943 23.193 34.432 ATOM 82 O6 DG5 3 18.795 21.973 34.463 ATOM 83 N1 DG5 3 20.235 23.676 34.371 ATOM 84 H1 DG5 3 20.979 22.999 34.325 ATOM 85 C2 DG5 3 20.530 24.999 34.319 ATOM 86 N2 DG5 3 21.779 25.363 34.265 ATOM 87 1H2 DG5 3 22.536 24.693 34.329 ATOM 88 2H2 DG5 3 21.951 26.353 34.283 ATOM 89 N3 DG5 3 19.636 25.973 34.332 ATOM 90 C4 DG5 3 18.348 25.531 34.413 ATOM 91 C3* DG5 3 17.774 29.780 35.529 ATOM 92 H3* DG5 3 18.440 30.255 36.253 ATOM 93 C2* DG5 3 17.513 28.318 35.868 ATOM 94 1H2* DG5 3 18.426 27.841 36.226 ATOM 95 2H2* DG5 3 16.711 28.191 36.587 ATOM 96 O3* DG5 3 16.554 30.497 35.381 ATOM 97 P DG3 4 15.706 31.002 36.626 ATOM 98 O1P DG3 4 14.721 31.955 36.106 ATOM 99 O2P DG3 4 16.643 31.477 37.650 ATOM 100 O5* DG3 4 14.924 29.751 37.221 ATOM 101 C5* DG3 4 13.776 29.216 36.574 ATOM 102 1H5* DG3 4 13.982 29.076 35.511 ATOM 103 2H5* DG3 4 12.941 29.911 36.677 ATOM 104 C4* DG3 4 13.379 27.859 37.174 ATOM 105 H4* DG3 4 12.437 27.544 36.722 ATOM 106 O4* DG3 4 14.375 26.882 36.886 ATOM 107 C1* DG3 4 14.494 26.044 38.020 ATOM 108 H1* DG3 4 13.676 25.316 38.020 ATOM 109 N9 DG3 4 15.787 25.325 38.008 ATOM 110 C8 DG3 4 17.057 25.831 38.146 ATOM 111 H8 DG3 4 17.247 26.884 38.322 ATOM 112 N7 DG3 4 18.008 24.943 38.030 ATOM 113 C5 DG3 4 17.307 23.745 37.855 ATOM 114 C6 DG3 4 17.773 22.397 37.702 ATOM 115 O6 DG3 4 18.934 21.996 37.638 ATOM 116 N1 DG3 4 16.761 21.461 37.621 ATOM 117 H1 DG3 4 17.036 20.493 37.603 ATOM 118 C2 DG3 4 15.442 21.789 37.640 ATOM 119 N2 DG3 4 14.572 20.820 37.594 ATOM 120 1H2 DG3 4 14.859 19.850 37.573 ATOM 121 2H2 DG3 4 13.597 21.072 37.575 ATOM 122 N3 DG3 4 14.962 23.025 37.748 ATOM 123 C4 DG3 4 15.949 23.966 37.860 ATOM 124 C3* DG3 4 13.203 27.892 38.705 ATOM 125 H3* DG3 4 13.319 28.905 39.100 ATOM 126 C2* DG3 4 14.319 26.983 39.211 ATOM 127 1H2* DG3 4 15.222 27.570 39.382 ATOM 128 2H2* DG3 4 14.035 26.439 40.114 ATOM 129 O3* DG3 4 11.951 27.342 39.081 ATOM 130 H3T DG3 4 11.870 27.397 40.052 TER ATOM 131 H5T DG5 5 11.328 21.533 35.076 ATOM 132 O5* DG5 5 11.254 20.573 35.237 ATOM 133 C5* DG5 5 10.474 19.985 34.204 ATOM 134 1H5* DG5 5 10.796 20.381 33.239 ATOM 135 2H5* DG5 5 9.430 20.267 34.353 ATOM 136 C4* DG5 5 10.559 18.445 34.150 ATOM 137 H4* DG5 5 9.748 18.093 33.509 ATOM 138 O4* DG5 5 11.802 18.024 33.587 ATOM 139 C1* DG5 5 12.429 17.124 34.493 ATOM 140 H1* DG5 5 12.109 16.104 34.266 ATOM 141 N9 DG5 5 13.910 17.200 34.466 ATOM 142 C8 DG5 5 14.808 16.165 34.567 ATOM 143 H8 DG5 5 14.497 15.127 34.638 ATOM 144 N7 DG5 5 16.062 16.538 34.559 ATOM 145 C5 DG5 5 15.988 17.932 34.468 ATOM 146 C6 DG5 5 17.015 18.938 34.441 ATOM 147 O6 DG5 5 18.235 18.788 34.480 ATOM 148 N1 DG5 5 16.534 20.230 34.376 ATOM 149 H1 DG5 5 17.213 20.973 34.330 ATOM 150 C2 DG5 5 15.212 20.526 34.323 ATOM 151 N2 DG5 5 14.850 21.775 34.268 ATOM 152 1H2 DG5 5 15.519 22.532 34.334 ATOM 153 2H2 DG5 5 13.859 21.948 34.282 ATOM 154 N3 DG5 5 14.236 19.633 34.333 ATOM 155 C4 DG5 5 14.677 18.344 34.413 ATOM 156 C3* DG5 5 10.425 17.769 35.524 ATOM 157 H3* DG5 5 9.952 18.436 36.249 ATOM 158 C2* DG5 5 11.887 17.508 35.863 ATOM 159 1H2* DG5 5 12.363 18.422 36.223 ATOM 160 2H2* DG5 5 12.016 16.707 36.581 ATOM 161 O3* DG5 5 9.702 16.550 35.379 ATOM 162 P DG3 6 9.202 15.704 36.629 ATOM 163 O1P DG3 6 8.247 14.713 36.121 ATOM 164 O2P DG3 6 8.729 16.646 37.651 ATOM 165 O5* DG3 6 10.457 14.927 37.222 ATOM 166 C5* DG3 6 10.993 13.780 36.574 ATOM 167 1H5* DG3 6 11.131 13.985 35.511 ATOM 168 2H5* DG3 6 10.299 12.944 36.679 ATOM 169 C4* DG3 6 12.352 13.384 37.172 ATOM 170 H4* DG3 6 12.668 12.442 36.718 ATOM 171 O4* DG3 6 13.326 14.382 36.884 ATOM 172 C1* DG3 6 14.169 14.496 38.015 ATOM 173 H1* DG3 6 14.897 13.678 38.008 ATOM 174 N9 DG3 6 14.888 15.789 38.006 ATOM 175 C8 DG3 6 14.382 17.058 38.146 ATOM 176 H8 DG3 6 13.328 17.248 38.318 ATOM 177 N7 DG3 6 15.270 18.009 38.034 ATOM 178 C5 DG3 6 16.469 17.309 37.858 ATOM 179 C6 DG3 6 17.817 17.775 37.706 ATOM 180 O6 DG3 6 18.218 18.937 37.644 ATOM 181 N1 DG3 6 18.752 16.763 37.623 ATOM 182 H1 DG3 6 19.721 17.039 37.603 ATOM 183 C2 DG3 6 18.424 15.445 37.639 ATOM 184 N2 DG3 6 19.392 14.574 37.585 ATOM 185 1H2 DG3 6 20.363 14.859 37.568 ATOM 186 2H2 DG3 6 19.137 13.600 37.564 ATOM 187 N3 DG3 6 17.188 14.964 37.745 ATOM 188 C4 DG3 6 16.247 15.951 37.859 ATOM 189 C3* DG3 6 12.321 13.207 38.703 ATOM 190 H3* DG3 6 11.309 13.328 39.099 ATOM 191 C2* DG3 6 13.236 14.316 39.210 ATOM 192 1H2* DG3 6 12.653 15.220 39.391 ATOM 193 2H2* DG3 6 13.786 14.025 40.107 ATOM 194 O3* DG3 6 12.865 11.952 39.081 ATOM 195 H3T DG3 6 12.811 11.875 40.051 TER ATOM 196 H5T DG5 7 18.694 11.377 35.049 ATOM 197 O5* DG5 7 19.641 11.259 35.248 ATOM 198 C5* DG5 7 20.228 10.477 34.216 ATOM 199 1H5* DG5 7 19.834 10.802 33.252 ATOM 200 2H5* DG5 7 19.943 9.434 34.363 ATOM 201 C4* DG5 7 21.768 10.558 34.157 ATOM 202 H4* DG5 7 22.117 9.743 33.521 ATOM 203 O4* DG5 7 22.190 11.797 33.586 ATOM 204 C1* DG5 7 23.088 12.430 34.489 ATOM 205 H1* DG5 7 24.109 12.111 34.262 ATOM 206 N9 DG5 7 23.009 13.910 34.459 ATOM 207 C8 DG5 7 24.042 14.810 34.563 ATOM 208 H8 DG5 7 25.079 14.500 34.635 ATOM 209 N7 DG5 7 23.667 16.063 34.559 ATOM 210 C5 DG5 7 22.273 15.987 34.465 ATOM 211 C6 DG5 7 21.267 17.013 34.438 ATOM 212 O6 DG5 7 21.415 18.234 34.479 ATOM 213 N1 DG5 7 19.975 16.530 34.372 ATOM 214 H1 DG5 7 19.231 17.209 34.332 ATOM 215 C2 DG5 7 19.680 15.209 34.314 ATOM 216 N2 DG5 7 18.431 14.846 34.258 ATOM 217 1H2 DG5 7 17.674 15.516 34.325 ATOM 218 2H2 DG5 7 18.256 13.856 34.268 ATOM 219 N3 DG5 7 20.574 14.234 34.320 ATOM 220 C4 DG5 7 21.863 14.676 34.405 ATOM 221 C3* DG5 7 22.443 10.430 35.531 ATOM 222 H3* DG5 7 21.775 9.964 36.259 ATOM 223 C2* DG5 7 22.708 11.894 35.863 ATOM 224 1H2* DG5 7 21.797 12.372 36.223 ATOM 225 2H2* DG5 7 23.512 12.024 36.577 ATOM 226 O3* DG5 7 23.658 9.700 35.389 ATOM 227 P DG3 8 24.496 9.195 36.643 ATOM 228 O1P DG3 8 25.490 8.240 36.139 ATOM 229 O2P DG3 8 23.547 8.730 37.661 ATOM 230 O5* DG3 8 25.272 10.453 37.232 ATOM 231 C5* DG3 8 26.415 10.991 36.576 ATOM 232 1H5* DG3 8 26.200 11.132 35.515 ATOM 233 2H5* DG3 8 27.250 10.296 36.671 ATOM 234 C4* DG3 8 26.822 12.348 37.172 ATOM 235 H4* DG3 8 27.765 12.655 36.716 ATOM 236 O4* DG3 8 25.831 13.329 36.882 ATOM 237 C1* DG3 8 25.713 14.168 38.016 ATOM 238 H1* DG3 8 26.531 14.894 38.016 ATOM 239 N9 DG3 8 24.420 14.887 38.005 ATOM 240 C8 DG3 8 23.151 14.382 38.145 ATOM 241 H8 DG3 8 22.960 13.329 38.319 ATOM 242 N7 DG3 8 22.201 15.271 38.032 ATOM 243 C5 DG3 8 22.902 16.469 37.856 ATOM 244 C6 DG3 8 22.437 17.818 37.706 ATOM 245 O6 DG3 8 21.276 18.221 37.648 ATOM 246 N1 DG3 8 23.450 18.752 37.623 ATOM 247 H1 DG3 8 23.176 19.721 37.606 ATOM 248 C2 DG3 8 24.769 18.424 37.639 ATOM 249 N2 DG3 8 25.641 19.391 37.586 ATOM 250 1H2 DG3 8 25.356 20.363 37.569 ATOM 251 2H2 DG3 8 26.614 19.136 37.561 ATOM 252 N3 DG3 8 25.248 17.187 37.745 ATOM 253 C4 DG3 8 24.260 16.247 37.859 ATOM 254 C3* DG3 8 27.002 12.319 38.703 ATOM 255 H3* DG3 8 26.887 11.307 39.100 ATOM 256 C2* DG3 8 25.887 13.229 39.207 ATOM 257 1H2* DG3 8 24.984 12.642 39.379 ATOM 258 2H2* DG3 8 26.171 13.774 40.110 ATOM 259 O3* DG3 8 28.255 12.870 39.078 ATOM 260 H3T DG3 8 28.337 12.814 40.048 TER ATOM 261 K+ K+ 9 20.104 20.107 36.019 TER END GB optimized geometries (GB optimization started from initial geometries) REMARK AA GBopt geometry ATOM 1 H5T DG5 1 -9.826 3.328 2.593 ATOM 2 O5* DG5 1 -9.614 2.904 1.736 ATOM 3 C5* DG5 1 -10.183 3.666 0.670 ATOM 4 1H5* DG5 1 -9.780 4.681 0.694 ATOM 5 2H5* DG5 1 -11.263 3.734 0.818 ATOM 6 C4* DG5 1 -9.927 3.077 -0.733 ATOM 7 H4* DG5 1 -10.475 3.691 -1.452 ATOM 8 O4* DG5 1 -8.538 3.128 -1.051 ATOM 9 C1* DG5 1 -8.038 1.812 -1.246 ATOM 10 H1* DG5 1 -7.914 1.628 -2.317 ATOM 11 N9 DG5 1 -6.729 1.668 -0.565 ATOM 12 C8 DG5 1 -6.448 1.764 0.778 ATOM 13 H8 DG5 1 -7.216 1.980 1.513 ATOM 14 N7 DG5 1 -5.187 1.594 1.080 ATOM 15 C5 DG5 1 -4.586 1.356 -0.163 ATOM 16 C6 DG5 1 -3.217 1.092 -0.517 ATOM 17 O6 DG5 1 -2.235 1.010 0.223 ATOM 18 N1 DG5 1 -3.018 0.915 -1.874 ATOM 19 H1 DG5 1 -2.071 0.756 -2.183 ATOM 20 C2 DG5 1 -4.017 0.987 -2.792 ATOM 21 N2 DG5 1 -3.717 0.792 -4.047 ATOM 22 1H2 DG5 1 -2.774 0.570 -4.348 ATOM 23 2H2 DG5 1 -4.472 0.823 -4.711 ATOM 24 N3 DG5 1 -5.294 1.229 -2.512 ATOM 25 C4 DG5 1 -5.521 1.405 -1.174 ATOM 26 C3* DG5 1 -10.394 1.619 -0.877 ATOM 27 H3* DG5 1 -11.098 1.366 -0.082 ATOM 28 C2* DG5 1 -9.089 0.841 -0.706 ATOM 29 1H2* DG5 1 -8.928 0.638 0.353 ATOM 30 2H2* DG5 1 -9.083 -0.094 -1.262 ATOM 31 O3* DG5 1 -11.003 1.436 -2.153 ATOM 32 P DG3 2 -11.749 0.069 -2.578 ATOM 33 O1P DG3 2 -12.731 0.399 -3.641 ATOM 34 O2P DG3 2 -12.226 -0.621 -1.354 ATOM 35 O5* DG3 2 -10.569 -0.815 -3.227 ATOM 36 C5* DG3 2 -10.020 -0.491 -4.500 ATOM 37 1H5* DG3 2 -9.692 0.550 -4.504 ATOM 38 2H5* DG3 2 -10.789 -0.609 -5.265 ATOM 39 C4* DG3 2 -8.823 -1.379 -4.874 ATOM 40 H4* DG3 2 -8.548 -1.161 -5.908 ATOM 41 O4* DG3 2 -7.707 -1.094 -4.035 ATOM 42 C1* DG3 2 -7.042 -2.322 -3.805 ATOM 43 H1* DG3 2 -6.467 -2.595 -4.695 ATOM 44 N9 DG3 2 -6.126 -2.248 -2.644 ATOM 45 C8 DG3 2 -6.420 -2.028 -1.319 ATOM 46 H8 DG3 2 -7.432 -1.853 -0.973 ATOM 47 N7 DG3 2 -5.377 -2.037 -0.527 ATOM 48 C5 DG3 2 -4.310 -2.299 -1.398 ATOM 49 C6 DG3 2 -2.899 -2.437 -1.158 ATOM 50 O6 DG3 2 -2.289 -2.344 -0.092 ATOM 51 N1 DG3 2 -2.161 -2.691 -2.299 ATOM 52 H1 DG3 2 -1.165 -2.808 -2.188 ATOM 53 C2 DG3 2 -2.712 -2.821 -3.533 ATOM 54 N2 DG3 2 -1.920 -3.087 -4.537 ATOM 55 1H2 DG3 2 -0.914 -3.134 -4.428 ATOM 56 2H2 DG3 2 -2.339 -3.160 -5.448 ATOM 57 N3 DG3 2 -4.010 -2.711 -3.803 ATOM 58 C4 DG3 2 -4.763 -2.438 -2.692 ATOM 59 C3* DG3 2 -9.120 -2.889 -4.752 ATOM 60 H3* DG3 2 -10.162 -3.069 -4.474 ATOM 61 C2* DG3 2 -8.178 -3.327 -3.632 ATOM 62 1H2* DG3 2 -8.667 -3.195 -2.665 ATOM 63 2H2* DG3 2 -7.831 -4.354 -3.753 ATOM 64 O3* DG3 2 -8.789 -3.581 -5.955 ATOM 65 H3T DG3 2 -9.073 -4.515 -5.882 TER ATOM 66 H5T DG5 3 3.397 4.412 9.360 ATOM 67 O5* DG5 3 2.464 4.162 9.190 ATOM 68 C5* DG5 3 1.603 5.237 9.570 ATOM 69 1H5* DG5 3 1.860 6.129 8.996 ATOM 70 2H5* DG5 3 1.762 5.465 10.627 ATOM 71 C4* DG5 3 0.102 4.946 9.363 ATOM 72 H4* DG5 3 -0.456 5.795 9.763 ATOM 73 O4* DG5 3 -0.195 4.814 7.974 ATOM 74 C1* DG5 3 -0.688 3.508 7.707 ATOM 75 H1* DG5 3 -1.773 3.553 7.572 ATOM 76 N9 DG5 3 -0.058 2.978 6.474 ATOM 77 C8 DG5 3 1.271 2.715 6.238 ATOM 78 H8 DG5 3 2.035 2.894 6.986 ATOM 79 N7 DG5 3 1.527 2.255 5.040 ATOM 80 C5 DG5 3 0.263 2.200 4.438 ATOM 81 C6 DG5 3 -0.142 1.781 3.123 ATOM 82 O6 DG5 3 0.559 1.356 2.204 ATOM 83 N1 DG5 3 -1.503 1.883 2.901 ATOM 84 H1 DG5 3 -1.840 1.629 1.984 ATOM 85 C2 DG5 3 -2.380 2.341 3.832 ATOM 86 N2 DG5 3 -3.646 2.385 3.518 ATOM 87 1H2 DG5 3 -3.990 2.070 2.617 ATOM 88 2H2 DG5 3 -4.286 2.702 4.227 ATOM 89 N3 DG5 3 -2.053 2.740 5.058 ATOM 90 C4 DG5 3 -0.710 2.646 5.306 ATOM 91 C3* DG5 3 -0.374 3.667 10.073 ATOM 92 H3* DG5 3 0.341 3.373 10.844 ATOM 93 C2* DG5 3 -0.387 2.648 8.935 ATOM 94 1H2* DG5 3 0.596 2.184 8.857 ATOM 95 2H2* DG5 3 -1.144 1.878 9.069 ATOM 96 O3* DG5 3 -1.659 3.893 10.651 ATOM 97 P DG3 4 -2.388 2.816 11.607 ATOM 98 O1P DG3 4 -3.346 3.551 12.470 ATOM 99 O2P DG3 4 -1.357 1.964 12.250 ATOM 100 O5* DG3 4 -3.223 1.903 10.575 ATOM 101 C5* DG3 4 -4.387 2.403 9.924 ATOM 102 1H5* DG3 4 -4.150 3.340 9.419 ATOM 103 2H5* DG3 4 -5.159 2.603 10.669 ATOM 104 C4* DG3 4 -4.955 1.421 8.888 ATOM 105 H4* DG3 4 -5.910 1.815 8.535 ATOM 106 O4* DG3 4 -4.072 1.301 7.776 ATOM 107 C1* DG3 4 -4.132 -0.046 7.348 ATOM 108 H1* DG3 4 -5.060 -0.210 6.793 ATOM 109 N9 DG3 4 -2.984 -0.405 6.483 ATOM 110 C8 DG3 4 -1.644 -0.443 6.790 ATOM 111 H8 DG3 4 -1.268 -0.171 7.770 ATOM 112 N7 DG3 4 -0.876 -0.820 5.800 ATOM 113 C5 DG3 4 -1.783 -1.067 4.760 ATOM 114 C6 DG3 4 -1.580 -1.509 3.406 ATOM 115 O6 DG3 4 -0.521 -1.773 2.835 ATOM 116 N1 DG3 4 -2.749 -1.627 2.677 ATOM 117 H1 DG3 4 -2.667 -1.944 1.723 ATOM 118 C2 DG3 4 -3.980 -1.371 3.189 ATOM 119 N2 DG3 4 -5.017 -1.541 2.414 ATOM 120 1H2 DG3 4 -4.921 -1.793 1.438 ATOM 121 2H2 DG3 4 -5.921 -1.328 2.800 ATOM 122 N3 DG3 4 -4.217 -0.968 4.435 ATOM 123 C4 DG3 4 -3.074 -0.824 5.174 ATOM 124 C3* DG3 4 -5.185 0.002 9.451 ATOM 125 H3* DG3 4 -4.957 -0.044 10.520 ATOM 126 C2* DG3 4 -4.196 -0.841 8.649 ATOM 127 1H2* DG3 4 -3.226 -0.846 9.148 ATOM 128 2H2* DG3 4 -4.551 -1.859 8.484 ATOM 129 O3* DG3 4 -6.515 -0.446 9.197 ATOM 130 H3T DG3 4 -6.660 -1.306 9.644 TER ATOM 131 H5T DG5 5 10.239 1.517 -3.547 ATOM 132 O5* DG5 5 10.015 1.485 -2.593 ATOM 133 C5* DG5 5 10.632 2.583 -1.920 ATOM 134 1H5* DG5 5 10.280 3.521 -2.355 ATOM 135 2H5* DG5 5 11.713 2.533 -2.071 ATOM 136 C4* DG5 5 10.363 2.625 -0.401 ATOM 137 H4* DG5 5 10.947 3.448 0.015 ATOM 138 O4* DG5 5 8.981 2.867 -0.145 ATOM 139 C1* DG5 5 8.419 1.768 0.559 ATOM 140 H1* DG5 5 8.297 2.039 1.612 ATOM 141 N9 DG5 5 7.097 1.426 -0.020 ATOM 142 C8 DG5 5 6.808 0.986 -1.290 ATOM 143 H8 DG5 5 7.578 0.849 -2.041 ATOM 144 N7 DG5 5 5.536 0.771 -1.511 ATOM 145 C5 DG5 5 4.937 1.085 -0.284 ATOM 146 C6 DG5 5 3.561 1.055 0.133 ATOM 147 O6 DG5 5 2.569 0.729 -0.521 ATOM 148 N1 DG5 5 3.367 1.450 1.444 ATOM 149 H1 DG5 5 2.417 1.477 1.780 ATOM 150 C2 DG5 5 4.378 1.837 2.265 ATOM 151 N2 DG5 5 4.082 2.180 3.488 ATOM 152 1H2 DG5 5 3.133 2.145 3.844 ATOM 153 2H2 DG5 5 4.845 2.439 4.091 ATOM 154 N3 DG5 5 5.663 1.882 1.924 ATOM 155 C4 DG5 5 5.884 1.492 0.631 ATOM 156 C3* DG5 5 10.758 1.327 0.324 ATOM 157 H3* DG5 5 11.441 0.740 -0.295 ATOM 158 C2* DG5 5 9.415 0.612 0.467 ATOM 159 1H2* DG5 5 9.234 0.007 -0.421 ATOM 160 2H2* DG5 5 9.368 -0.018 1.353 ATOM 161 O3* DG5 5 11.371 1.645 1.571 ATOM 162 P DG3 6 12.053 0.530 2.520 ATOM 163 O1P DG3 6 13.062 1.212 3.369 ATOM 164 O2P DG3 6 12.483 -0.618 1.683 ATOM 165 O5* DG3 6 10.838 0.043 3.458 ATOM 166 C5* DG3 6 10.319 0.879 4.486 ATOM 167 1H5* DG3 6 10.043 1.848 4.066 ATOM 168 2H5* DG3 6 11.089 1.042 5.242 ATOM 169 C4* DG3 6 9.084 0.278 5.174 ATOM 170 H4* DG3 6 8.831 0.908 6.029 ATOM 171 O4* DG3 6 7.974 0.255 4.280 ATOM 172 C1* DG3 6 7.247 -0.927 4.558 ATOM 173 H1* DG3 6 6.669 -0.789 5.477 ATOM 174 N9 DG3 6 6.324 -1.282 3.456 ATOM 175 C8 DG3 6 6.614 -1.631 2.159 ATOM 176 H8 DG3 6 7.630 -1.661 1.782 ATOM 177 N7 DG3 6 5.564 -1.907 1.427 ATOM 178 C5 DG3 6 4.495 -1.743 2.319 ATOM 179 C6 DG3 6 3.075 -1.895 2.140 ATOM 180 O6 DG3 6 2.460 -2.211 1.121 ATOM 181 N1 DG3 6 2.338 -1.631 3.279 ATOM 182 H1 DG3 6 1.337 -1.733 3.214 ATOM 183 C2 DG3 6 2.895 -1.279 4.466 ATOM 184 N2 DG3 6 2.101 -1.078 5.483 ATOM 185 1H2 DG3 6 1.093 -1.115 5.392 ATOM 186 2H2 DG3 6 2.526 -0.797 6.351 ATOM 187 N3 DG3 6 4.200 -1.133 4.682 ATOM 188 C4 DG3 6 4.953 -1.370 3.563 ATOM 189 C3* DG3 6 9.304 -1.166 5.675 ATOM 190 H3* DG3 6 10.333 -1.494 5.504 ATOM 191 C2* DG3 6 8.330 -1.971 4.817 ATOM 192 1H2* DG3 6 8.815 -2.265 3.885 ATOM 193 2H2* DG3 6 7.934 -2.843 5.339 ATOM 194 O3* DG3 6 8.952 -1.295 7.051 ATOM 195 H3T DG3 6 9.189 -2.193 7.364 TER ATOM 196 H5T DG5 7 -2.983 0.428 -10.313 ATOM 197 O5* DG5 7 -2.063 0.222 -10.047 ATOM 198 C5* DG5 7 -1.154 1.008 -10.819 ATOM 199 1H5* DG5 7 -1.361 2.068 -10.657 ATOM 200 2H5* DG5 7 -1.312 0.797 -11.879 ATOM 201 C4* DG5 7 0.334 0.751 -10.497 ATOM 202 H4* DG5 7 0.928 1.338 -11.199 ATOM 203 O4* DG5 7 0.637 1.177 -9.170 ATOM 204 C1* DG5 7 1.069 0.067 -8.393 ATOM 205 H1* DG5 7 2.156 0.110 -8.276 ATOM 206 N9 DG5 7 0.426 0.112 -7.057 ATOM 207 C8 DG5 7 -0.912 0.033 -6.749 ATOM 208 H8 DG5 7 -1.674 -0.069 -7.514 ATOM 209 N7 DG5 7 -1.177 0.108 -5.470 ATOM 210 C5 DG5 7 0.089 0.239 -4.884 ATOM 211 C6 DG5 7 0.486 0.366 -3.508 ATOM 212 O6 DG5 7 -0.226 0.383 -2.502 ATOM 213 N1 DG5 7 1.853 0.482 -3.332 ATOM 214 H1 DG5 7 2.186 0.604 -2.387 ATOM 215 C2 DG5 7 2.742 0.482 -4.359 ATOM 216 N2 DG5 7 4.011 0.586 -4.076 ATOM 217 1H2 DG5 7 4.348 0.645 -3.122 ATOM 218 2H2 DG5 7 4.658 0.558 -4.846 ATOM 219 N3 DG5 7 2.421 0.368 -5.645 ATOM 220 C4 DG5 7 1.073 0.248 -5.849 ATOM 221 C3* DG5 7 0.739 -0.726 -10.625 ATOM 222 H3* DG5 7 0.002 -1.272 -11.219 ATOM 223 C2* DG5 7 0.713 -1.199 -9.172 ATOM 224 1H2* DG5 7 -0.291 -1.543 -8.924 ATOM 225 2H2* DG5 7 1.429 -1.994 -8.977 ATOM 226 O3* DG5 7 2.026 -0.817 -11.231 ATOM 227 P DG3 8 2.692 -2.223 -11.664 ATOM 228 O1P DG3 8 3.677 -1.947 -12.740 ATOM 229 O2P DG3 8 1.614 -3.209 -11.919 ATOM 230 O5* DG3 8 3.492 -2.681 -10.343 ATOM 231 C5* DG3 8 4.685 -2.020 -9.937 ATOM 232 1H5* DG3 8 4.500 -0.947 -9.855 ATOM 233 2H5* DG3 8 5.459 -2.176 -10.691 ATOM 234 C4* DG3 8 5.215 -2.526 -8.587 ATOM 235 H4* DG3 8 6.192 -2.072 -8.413 ATOM 236 O4* DG3 8 4.339 -2.144 -7.530 ATOM 237 C1* DG3 8 4.337 -3.205 -6.594 ATOM 238 H1* DG3 8 5.262 -3.177 -6.011 ATOM 239 N9 DG3 8 3.182 -3.127 -5.670 ATOM 240 C8 DG3 8 1.839 -3.219 -5.950 ATOM 241 H8 DG3 8 1.466 -3.347 -6.959 ATOM 242 N7 DG3 8 1.063 -3.127 -4.899 ATOM 243 C5 DG3 8 1.968 -2.977 -3.839 ATOM 244 C6 DG3 8 1.757 -2.824 -2.424 ATOM 245 O6 DG3 8 0.692 -2.783 -1.806 ATOM 246 N1 DG3 8 2.926 -2.696 -1.697 ATOM 247 H1 DG3 8 2.839 -2.596 -0.697 ATOM 248 C2 DG3 8 4.163 -2.729 -2.256 ATOM 249 N2 DG3 8 5.198 -2.623 -1.468 ATOM 250 1H2 DG3 8 5.101 -2.455 -0.474 ATOM 251 2H2 DG3 8 6.108 -2.629 -1.898 ATOM 252 N3 DG3 8 4.407 -2.876 -3.556 ATOM 253 C4 DG3 8 3.265 -2.986 -4.303 ATOM 254 C3* DG3 8 5.369 -4.061 -8.527 ATOM 255 H3* DG3 8 5.127 -4.523 -9.488 ATOM 256 C2* DG3 8 4.348 -4.460 -7.463 ATOM 257 1H2* DG3 8 3.373 -4.618 -7.928 ATOM 258 2H2* DG3 8 4.654 -5.341 -6.898 ATOM 259 O3* DG3 8 6.678 -4.434 -8.100 ATOM 260 H3T DG3 8 6.776 -5.407 -8.160 TER ATOM 261 K+ K+ 9 0.126 -0.703 0.182 TER END REMARK SA-aabb GBopt geometry ATOM 1 H5T DG5 1 3.090 26.643 37.595 ATOM 2 O5* DG5 1 3.072 25.665 37.665 ATOM 3 C5* DG5 1 1.751 25.189 37.408 ATOM 4 1H5* DG5 1 1.424 25.528 36.422 ATOM 5 2H5* DG5 1 1.068 25.611 38.149 ATOM 6 C4* DG5 1 1.621 23.653 37.458 ATOM 7 H4* DG5 1 0.560 23.408 37.376 ATOM 8 O4* DG5 1 2.309 23.036 36.370 ATOM 9 C1* DG5 1 2.913 21.852 36.867 ATOM 10 H1* DG5 1 2.150 21.075 36.974 ATOM 11 N9 DG5 1 4.018 21.333 36.019 ATOM 12 C8 DG5 1 4.216 20.028 35.630 ATOM 13 H8 DG5 1 3.549 19.227 35.930 ATOM 14 N7 DG5 1 5.258 19.842 34.863 ATOM 15 C5 DG5 1 5.813 21.124 34.756 ATOM 16 C6 DG5 1 6.980 21.586 34.055 ATOM 17 O6 DG5 1 7.760 20.935 33.357 ATOM 18 N1 DG5 1 7.229 22.935 34.211 ATOM 19 H1 DG5 1 8.026 23.316 33.724 ATOM 20 C2 DG5 1 6.442 23.758 34.949 ATOM 21 N2 DG5 1 6.764 25.023 35.015 ATOM 22 1H2 DG5 1 7.588 25.395 34.557 ATOM 23 2H2 DG5 1 6.170 25.618 35.568 ATOM 24 N3 DG5 1 5.348 23.378 35.602 ATOM 25 C4 DG5 1 5.075 22.041 35.474 ATOM 26 C3* DG5 1 2.158 23.029 38.762 ATOM 27 H3* DG5 1 2.452 23.802 39.475 ATOM 28 C2* DG5 1 3.379 22.258 38.259 ATOM 29 1H2* DG5 1 4.239 22.927 38.196 ATOM 30 2H2* DG5 1 3.616 21.393 38.870 ATOM 31 O3* DG5 1 1.160 22.173 39.321 ATOM 32 P DG3 2 1.303 21.488 40.777 ATOM 33 O1P DG3 2 -0.048 21.050 41.205 ATOM 34 O2P DG3 2 2.070 22.401 41.661 ATOM 35 O5* DG3 2 2.201 20.178 40.507 ATOM 36 C5* DG3 2 1.694 19.068 39.774 ATOM 37 1H5* DG3 2 1.259 19.415 38.835 ATOM 38 2H5* DG3 2 0.908 18.580 40.354 ATOM 39 C4* DG3 2 2.782 18.032 39.448 ATOM 40 H4* DG3 2 2.304 17.166 38.985 ATOM 41 O4* DG3 2 3.729 18.583 38.533 ATOM 42 C1* DG3 2 5.016 18.157 38.944 ATOM 43 H1* DG3 2 5.183 17.130 38.604 ATOM 44 N9 DG3 2 6.082 19.028 38.395 ATOM 45 C8 DG3 2 6.367 20.341 38.692 ATOM 46 H8 DG3 2 5.791 20.910 39.412 ATOM 47 N7 DG3 2 7.375 20.839 38.023 ATOM 48 C5 DG3 2 7.812 19.760 37.244 ATOM 49 C6 DG3 2 8.894 19.649 36.303 ATOM 50 O6 DG3 2 9.693 20.518 35.949 ATOM 51 N1 DG3 2 9.020 18.391 35.745 ATOM 52 H1 DG3 2 9.785 18.248 35.104 ATOM 53 C2 DG3 2 8.204 17.350 36.055 ATOM 54 N2 DG3 2 8.437 16.196 35.492 ATOM 55 1H2 DG3 2 9.185 16.068 34.819 ATOM 56 2H2 DG3 2 7.827 15.432 35.730 ATOM 57 N3 DG3 2 7.190 17.405 36.916 ATOM 58 C4 DG3 2 7.037 18.645 37.478 ATOM 59 C3* DG3 2 3.560 17.559 40.694 ATOM 60 H3* DG3 2 3.112 17.950 41.612 ATOM 61 C2* DG3 2 4.946 18.159 40.469 ATOM 62 1H2* DG3 2 4.972 19.177 40.860 ATOM 63 2H2* DG3 2 5.739 17.554 40.912 ATOM 64 O3* DG3 2 3.651 16.136 40.740 ATOM 65 H3T DG3 2 4.068 15.864 41.584 TER ATOM 66 H5T DG5 3 19.607 27.739 32.152 ATOM 67 O5* DG5 3 19.924 27.041 31.540 ATOM 68 C5* DG5 3 19.358 25.784 31.907 ATOM 69 1H5* DG5 3 18.269 25.836 31.843 ATOM 70 2H5* DG5 3 19.629 25.550 32.938 ATOM 71 C4* DG5 3 19.857 24.642 31.003 ATOM 72 H4* DG5 3 20.945 24.591 31.072 ATOM 73 O4* DG5 3 19.280 23.423 31.470 ATOM 74 C1* DG5 3 18.539 22.834 30.411 ATOM 75 H1* DG5 3 19.200 22.174 29.843 ATOM 76 N9 DG5 3 17.368 22.054 30.886 ATOM 77 C8 DG5 3 17.056 20.753 30.566 ATOM 78 H8 DG5 3 17.671 20.158 29.899 ATOM 79 N7 DG5 3 15.975 20.297 31.141 ATOM 80 C5 DG5 3 15.518 21.392 31.884 ATOM 81 C6 DG5 3 14.364 21.536 32.729 ATOM 82 O6 DG5 3 13.507 20.694 33.001 ATOM 83 N1 DG5 3 14.228 22.795 33.279 ATOM 84 H1 DG5 3 13.459 22.938 33.915 ATOM 85 C2 DG5 3 15.101 23.808 33.051 ATOM 86 N2 DG5 3 14.867 24.959 33.624 ATOM 87 1H2 DG5 3 14.053 25.112 34.209 ATOM 88 2H2 DG5 3 15.519 25.704 33.448 ATOM 89 N3 DG5 3 16.189 23.718 32.289 ATOM 90 C4 DG5 3 16.351 22.479 31.724 ATOM 91 C3* DG5 3 19.441 24.811 29.530 ATOM 92 H3* DG5 3 19.254 25.860 29.292 ATOM 93 C2* DG5 3 18.150 23.999 29.507 ATOM 94 1H2* DG5 3 17.335 24.579 29.940 ATOM 95 2H2* DG5 3 17.882 23.662 28.510 ATOM 96 O3* DG5 3 20.448 24.267 28.673 ATOM 97 P DG3 4 20.411 24.428 27.065 ATOM 98 O1P DG3 4 21.758 24.083 26.545 ATOM 99 O2P DG3 4 19.837 25.755 26.733 ATOM 100 O5* DG3 4 19.372 23.297 26.575 ATOM 101 C5* DG3 4 19.697 21.912 26.625 ATOM 102 1H5* DG3 4 20.093 21.662 27.610 ATOM 103 2H5* DG3 4 20.467 21.695 25.883 ATOM 104 C4* DG3 4 18.480 21.012 26.351 ATOM 105 H4* DG3 4 18.826 19.978 26.288 ATOM 106 O4* DG3 4 17.534 21.117 27.414 ATOM 107 C1* DG3 4 16.240 21.108 26.837 ATOM 108 H1* DG3 4 15.966 20.080 26.580 ATOM 109 N9 DG3 4 15.221 21.665 27.758 ATOM 110 C8 DG3 4 15.061 22.961 28.191 ATOM 111 H8 DG3 4 15.718 23.763 27.876 ATOM 112 N7 DG3 4 14.066 23.134 29.021 ATOM 113 C5 DG3 4 13.496 21.858 29.115 ATOM 114 C6 DG3 4 12.354 21.384 29.850 ATOM 115 O6 DG3 4 11.618 22.014 30.611 ATOM 116 N1 DG3 4 12.081 20.045 29.650 ATOM 117 H1 DG3 4 11.261 19.671 30.103 ATOM 118 C2 DG3 4 12.825 19.242 28.845 ATOM 119 N2 DG3 4 12.449 17.999 28.700 ATOM 120 1H2 DG3 4 11.618 17.634 29.152 ATOM 121 2H2 DG3 4 13.002 17.416 28.095 ATOM 122 N3 DG3 4 13.895 19.632 28.156 ATOM 123 C4 DG3 4 14.186 20.958 28.332 ATOM 124 C3* DG3 4 17.744 21.366 25.041 ATOM 125 H3* DG3 4 18.283 22.132 24.478 ATOM 126 C2* DG3 4 16.406 21.904 25.544 ATOM 127 1H2* DG3 4 16.496 22.971 25.753 ATOM 128 2H2* DG3 4 15.590 21.715 24.845 ATOM 129 O3* DG3 4 17.525 20.206 24.240 ATOM 130 H3T DG3 4 17.141 20.473 23.379 TER ATOM 131 H5T DG5 5 17.008 12.833 28.994 ATOM 132 O5* DG5 5 16.237 12.266 29.210 ATOM 133 C5* DG5 5 15.521 12.824 30.310 ATOM 134 1H5* DG5 5 15.159 13.821 30.048 ATOM 135 2H5* DG5 5 16.188 12.918 31.169 ATOM 136 C4* DG5 5 14.323 11.949 30.720 ATOM 137 H4* DG5 5 14.689 10.955 30.983 ATOM 138 O4* DG5 5 13.698 12.554 31.852 ATOM 139 C1* DG5 5 12.342 12.835 31.530 ATOM 140 H1* DG5 5 11.729 11.973 31.806 ATOM 141 N9 DG5 5 11.819 14.044 32.216 ATOM 142 C8 DG5 5 10.657 14.142 32.944 ATOM 143 H8 DG5 5 9.990 13.298 33.088 ATOM 144 N7 DG5 5 10.434 15.325 33.453 ATOM 145 C5 DG5 5 11.526 16.080 33.007 ATOM 146 C6 DG5 5 11.857 17.463 33.216 ATOM 147 O6 DG5 5 11.241 18.305 33.869 ATOM 148 N1 DG5 5 13.017 17.861 32.581 ATOM 149 H1 DG5 5 13.305 18.819 32.709 ATOM 150 C2 DG5 5 13.787 17.024 31.839 ATOM 151 N2 DG5 5 14.869 17.510 31.291 ATOM 152 1H2 DG5 5 15.121 18.488 31.377 ATOM 153 2H2 DG5 5 15.429 16.883 30.739 ATOM 154 N3 DG5 5 13.527 15.736 31.629 ATOM 155 C4 DG5 5 12.374 15.312 32.238 ATOM 156 C3* DG5 5 13.255 11.830 29.616 ATOM 157 H3* DG5 5 13.691 12.002 28.630 ATOM 158 C2* DG5 5 12.313 12.963 30.010 ATOM 159 1H2* DG5 5 12.723 13.921 29.689 ATOM 160 2H2* DG5 5 11.310 12.833 29.616 ATOM 161 O3* DG5 5 12.629 10.547 29.679 ATOM 162 P DG3 6 11.583 10.027 28.562 ATOM 163 O1P DG3 6 11.439 8.558 28.726 ATOM 164 O2P DG3 6 11.995 10.559 27.240 ATOM 165 O5* DG3 6 10.187 10.723 28.969 ATOM 166 C5* DG3 6 9.458 10.316 30.123 ATOM 167 1H5* DG3 6 10.123 10.285 30.986 ATOM 168 2H5* DG3 6 9.060 9.312 29.963 ATOM 169 C4* DG3 6 8.290 11.264 30.445 ATOM 170 H4* DG3 6 7.713 10.829 31.263 ATOM 171 O4* DG3 6 8.784 12.538 30.854 ATOM 172 C1* DG3 6 7.946 13.526 30.279 ATOM 173 H1* DG3 6 7.027 13.609 30.867 ATOM 174 N9 DG3 6 8.614 14.849 30.234 ATOM 175 C8 DG3 6 9.683 15.253 29.470 ATOM 176 H8 DG3 6 10.173 14.593 28.764 ATOM 177 N7 DG3 6 10.065 16.485 29.683 ATOM 178 C5 DG3 6 9.150 16.947 30.638 ATOM 179 C6 DG3 6 9.014 18.229 31.275 ATOM 180 O6 DG3 6 9.715 19.232 31.132 ATOM 181 N1 DG3 6 7.951 18.304 32.154 ATOM 182 H1 DG3 6 7.787 19.194 32.600 ATOM 183 C2 DG3 6 7.107 17.268 32.399 ATOM 184 N2 DG3 6 6.114 17.468 33.224 ATOM 185 1H2 DG3 6 5.974 18.357 33.692 ATOM 186 2H2 DG3 6 5.494 16.695 33.398 ATOM 187 N3 DG3 6 7.197 16.063 31.839 ATOM 188 C4 DG3 6 8.246 15.959 30.965 ATOM 189 C3* DG3 6 7.347 11.496 29.245 ATOM 190 H3* DG3 6 7.611 10.851 28.403 ATOM 191 C2* DG3 6 7.596 12.963 28.904 ATOM 192 1H2* DG3 6 8.444 13.041 28.222 ATOM 193 2H2* DG3 6 6.715 13.449 28.480 ATOM 194 O3* DG3 6 5.981 11.313 29.616 ATOM 195 H3T DG3 6 5.417 11.376 28.818 TER ATOM 196 H5T DG5 7 13.094 29.940 28.357 ATOM 197 O5* DG5 7 12.416 30.309 28.961 ATOM 198 C5* DG5 7 12.960 30.439 30.275 ATOM 199 1H5* DG5 7 13.819 31.112 30.243 ATOM 200 2H5* DG5 7 13.300 29.464 30.631 ATOM 201 C4* DG5 7 11.929 31.002 31.272 ATOM 202 H4* DG5 7 11.538 31.942 30.876 ATOM 203 O4* DG5 7 10.864 30.067 31.468 ATOM 204 C1* DG5 7 10.798 29.723 32.847 ATOM 205 H1* DG5 7 10.134 30.427 33.358 ATOM 206 N9 DG5 7 10.313 28.338 33.080 ATOM 207 C8 DG5 7 9.305 27.944 33.929 ATOM 208 H8 DG5 7 8.761 28.649 34.548 ATOM 209 N7 DG5 7 9.051 26.660 33.909 ATOM 210 C5 DG5 7 9.987 26.159 32.995 ATOM 211 C6 DG5 7 10.233 24.817 32.539 ATOM 212 O6 DG5 7 9.643 23.782 32.853 ATOM 213 N1 DG5 7 11.276 24.714 31.639 ATOM 214 H1 DG5 7 11.460 23.804 31.247 ATOM 215 C2 DG5 7 12.008 25.779 31.222 ATOM 216 N2 DG5 7 12.970 25.567 30.364 ATOM 217 1H2 DG5 7 13.186 24.641 30.015 ATOM 218 2H2 DG5 7 13.497 26.367 30.058 ATOM 219 N3 DG5 7 11.812 27.036 31.608 ATOM 220 C4 DG5 7 10.780 27.172 32.499 ATOM 221 C3* DG5 7 12.558 31.255 32.655 ATOM 222 H3* DG5 7 13.640 31.388 32.584 ATOM 223 C2* DG5 7 12.212 29.950 33.371 ATOM 224 1H2* DG5 7 12.881 29.154 33.043 ATOM 225 2H2* DG5 7 12.239 30.033 34.454 ATOM 226 O3* DG5 7 11.948 32.412 33.230 ATOM 227 P DG3 8 12.296 32.953 34.708 ATOM 228 O1P DG3 8 11.850 34.365 34.796 ATOM 229 O2P DG3 8 13.710 32.620 35.013 ATOM 230 O5* DG3 8 11.313 32.063 35.627 ATOM 231 C5* DG3 8 11.689 31.615 36.922 ATOM 232 1H5* DG3 8 11.786 32.473 37.589 ATOM 233 2H5* DG3 8 12.649 31.099 36.871 ATOM 234 C4* DG3 8 10.642 30.644 37.489 ATOM 235 H4* DG3 8 9.678 31.153 37.546 ATOM 236 O4* DG3 8 10.542 29.493 36.646 ATOM 237 C1* DG3 8 10.689 28.333 37.449 ATOM 238 H1* DG3 8 9.713 28.050 37.856 ATOM 239 N9 DG3 8 11.247 27.196 36.682 ATOM 240 C8 DG3 8 12.353 27.166 35.866 ATOM 241 H8 DG3 8 12.949 28.050 35.670 ATOM 242 N7 DG3 8 12.610 25.991 35.348 ATOM 243 C5 DG3 8 11.603 25.175 35.884 ATOM 244 C6 DG3 8 11.333 23.772 35.721 ATOM 245 O6 DG3 8 11.944 22.948 35.040 ATOM 246 N1 DG3 8 10.235 23.329 36.435 ATOM 247 H1 DG3 8 10.015 22.347 36.376 ATOM 248 C2 DG3 8 9.478 24.138 37.221 ATOM 249 N2 DG3 8 8.476 23.606 37.868 ATOM 250 1H2 DG3 8 8.252 22.620 37.796 ATOM 251 2H2 DG3 8 7.922 24.216 38.444 ATOM 252 N3 DG3 8 9.691 25.438 37.405 ATOM 253 C4 DG3 8 10.770 25.904 36.704 ATOM 254 C3* DG3 8 11.048 30.152 38.892 ATOM 255 H3* DG3 8 11.821 30.790 39.330 ATOM 256 C2* DG3 8 11.593 28.758 38.602 ATOM 257 1H2* DG3 8 12.633 28.822 38.276 ATOM 258 2H2* DG3 8 11.498 28.088 39.457 ATOM 259 O3* DG3 8 9.920 30.065 39.760 ATOM 260 H3T DG3 8 10.221 29.834 40.663 TER ATOM 261 K+ K+ 9 10.642 21.068 33.217 TER END REMARK SA-abab GBopt geometry ATOM 1 H5T DG5 1 -4.470 9.434 -0.115 ATOM 2 O5* DG5 1 -3.789 9.228 0.560 ATOM 3 C5* DG5 1 -4.219 9.704 1.836 ATOM 4 1H5* DG5 1 -5.183 9.257 2.088 ATOM 5 2H5* DG5 1 -4.356 10.786 1.786 ATOM 6 C4* DG5 1 -3.231 9.399 2.980 ATOM 7 H4* DG5 1 -3.592 9.914 3.873 ATOM 8 O4* DG5 1 -3.173 8.001 3.262 ATOM 9 C1* DG5 1 -1.822 7.680 3.550 ATOM 10 H1* DG5 1 -1.583 8.003 4.568 ATOM 11 N9 DG5 1 -1.507 6.233 3.414 ATOM 12 C8 DG5 1 -0.810 5.450 4.305 ATOM 13 H8 DG5 1 -0.394 5.849 5.224 ATOM 14 N7 DG5 1 -0.710 4.192 3.961 ATOM 15 C5 DG5 1 -1.369 4.142 2.726 ATOM 16 C6 DG5 1 -1.599 3.043 1.828 ATOM 17 O6 DG5 1 -1.269 1.864 1.963 ATOM 18 N1 DG5 1 -2.275 3.392 0.675 ATOM 19 H1 DG5 1 -2.484 2.653 0.023 ATOM 20 C2 DG5 1 -2.690 4.658 0.411 ATOM 21 N2 DG5 1 -3.334 4.875 -0.705 ATOM 22 1H2 DG5 1 -3.530 4.133 -1.367 ATOM 23 2H2 DG5 1 -3.639 5.818 -0.880 ATOM 24 N3 DG5 1 -2.510 5.700 1.215 ATOM 25 C4 DG5 1 -1.840 5.387 2.369 ATOM 26 C3* DG5 1 -1.792 9.878 2.700 ATOM 27 H3* DG5 1 -1.742 10.442 1.766 ATOM 28 C2* DG5 1 -1.040 8.552 2.576 ATOM 29 1H2* DG5 1 -1.132 8.168 1.559 ATOM 30 2H2* DG5 1 0.006 8.629 2.859 ATOM 31 O3* DG5 1 -1.339 10.669 3.798 ATOM 32 P DG3 2 0.054 11.486 3.780 ATOM 33 O1P DG3 2 -0.008 12.512 4.851 ATOM 34 O2P DG3 2 0.334 11.923 2.389 ATOM 35 O5* DG3 2 1.155 10.385 4.193 ATOM 36 C5* DG3 2 1.208 9.845 5.509 ATOM 37 1H5* DG3 2 0.215 9.508 5.808 ATOM 38 2H5* DG3 2 1.529 10.622 6.206 ATOM 39 C4* DG3 2 2.175 8.655 5.616 ATOM 40 H4* DG3 2 2.244 8.363 6.666 ATOM 41 O4* DG3 2 1.681 7.552 4.858 ATOM 42 C1* DG3 2 2.783 6.968 4.186 ATOM 43 H1* DG3 2 3.329 6.324 4.883 ATOM 44 N9 DG3 2 2.349 6.160 3.022 ATOM 45 C8 DG3 2 1.827 6.579 1.820 ATOM 46 H8 DG3 2 1.664 7.625 1.592 ATOM 47 N7 DG3 2 1.533 5.609 0.992 ATOM 48 C5 DG3 2 1.919 4.458 1.691 ATOM 49 C6 DG3 2 1.872 3.068 1.327 ATOM 50 O6 DG3 2 1.451 2.563 0.285 ATOM 51 N1 DG3 2 2.370 2.220 2.298 ATOM 52 H1 DG3 2 2.402 1.236 2.077 ATOM 53 C2 DG3 2 2.862 2.651 3.488 ATOM 54 N2 DG3 2 3.328 1.759 4.320 ATOM 55 1H2 DG3 2 3.301 0.766 4.115 ATOM 56 2H2 DG3 2 3.690 2.090 5.199 ATOM 57 N3 DG3 2 2.928 3.925 3.869 ATOM 58 C4 DG3 2 2.433 4.787 2.927 ATOM 59 C3* DG3 2 3.591 8.980 5.098 ATOM 60 H3* DG3 2 3.697 10.046 4.877 ATOM 61 C2* DG3 2 3.676 8.151 3.819 ATOM 62 1H2* DG3 2 3.254 8.716 2.987 ATOM 63 2H2* DG3 2 4.695 7.834 3.593 ATOM 64 O3* DG3 2 4.593 8.551 6.019 ATOM 65 H3T DG3 2 5.472 8.852 5.707 TER ATOM 66 H5T DG5 3 0.540 9.288 -5.040 ATOM 67 O5* DG5 3 0.226 8.715 -5.771 ATOM 68 C5* DG5 3 -1.154 8.404 -5.583 ATOM 69 1H5* DG5 3 -1.734 9.330 -5.580 ATOM 70 2H5* DG5 3 -1.293 7.909 -4.619 ATOM 71 C4* DG5 3 -1.697 7.486 -6.695 ATOM 72 H4* DG5 3 -1.499 7.952 -7.662 ATOM 73 O4* DG5 3 -1.066 6.205 -6.626 ATOM 74 C1* DG5 3 -2.066 5.205 -6.497 ATOM 75 H1* DG5 3 -2.387 4.894 -7.495 ATOM 76 N9 DG5 3 -1.598 4.012 -5.743 ATOM 77 C8 DG5 3 -1.678 2.698 -6.140 ATOM 78 H8 DG5 3 -2.131 2.404 -7.081 ATOM 79 N7 DG5 3 -1.151 1.845 -5.301 ATOM 80 C5 DG5 3 -0.709 2.657 -4.249 ATOM 81 C6 DG5 3 -0.051 2.319 -3.017 ATOM 82 O6 DG5 3 0.294 1.208 -2.614 ATOM 83 N1 DG5 3 0.206 3.405 -2.204 ATOM 84 H1 DG5 3 0.687 3.226 -1.336 ATOM 85 C2 DG5 3 -0.126 4.679 -2.534 ATOM 86 N2 DG5 3 0.175 5.630 -1.690 ATOM 87 1H2 DG5 3 0.642 5.439 -0.811 ATOM 88 2H2 DG5 3 -0.074 6.570 -1.946 ATOM 89 N3 DG5 3 -0.726 5.040 -3.666 ATOM 90 C4 DG5 3 -0.997 3.983 -4.496 ATOM 91 C3* DG5 3 -3.212 7.254 -6.543 ATOM 92 H3* DG5 3 -3.670 8.036 -5.932 ATOM 93 C2* DG5 3 -3.239 5.908 -5.823 ATOM 94 1H2* DG5 3 -3.052 6.050 -4.759 ATOM 95 2H2* DG5 3 -4.170 5.370 -5.974 ATOM 96 O3* DG5 3 -3.817 7.206 -7.835 ATOM 97 P DG3 4 -5.416 7.147 -8.054 ATOM 98 O1P DG3 4 -5.695 7.520 -9.463 ATOM 99 O2P DG3 4 -6.073 7.917 -6.969 ATOM 100 O5* DG3 4 -5.780 5.590 -7.857 ATOM 101 C5* DG3 4 -5.394 4.608 -8.813 ATOM 102 1H5* DG3 4 -4.333 4.717 -9.043 ATOM 103 2H5* DG3 4 -5.959 4.758 -9.735 ATOM 104 C4* DG3 4 -5.636 3.175 -8.312 ATOM 105 H4* DG3 4 -5.419 2.484 -9.129 ATOM 106 O4* DG3 4 -4.770 2.885 -7.216 ATOM 107 C1* DG3 4 -5.523 2.167 -6.253 ATOM 108 H1* DG3 4 -5.590 1.118 -6.558 ATOM 109 N9 DG3 4 -4.900 2.241 -4.910 ATOM 110 C8 DG3 4 -4.824 3.309 -4.046 ATOM 111 H8 DG3 4 -5.253 4.276 -4.280 ATOM 112 N7 DG3 4 -4.176 3.061 -2.937 ATOM 113 C5 DG3 4 -3.826 1.710 -3.062 ATOM 114 C6 DG3 4 -3.114 0.831 -2.174 ATOM 115 O6 DG3 4 -2.617 1.090 -1.077 ATOM 116 N1 DG3 4 -2.990 -0.460 -2.651 ATOM 117 H1 DG3 4 -2.543 -1.132 -2.046 ATOM 118 C2 DG3 4 -3.487 -0.868 -3.847 ATOM 119 N2 DG3 4 -3.332 -2.122 -4.180 ATOM 120 1H2 DG3 4 -2.834 -2.778 -3.590 ATOM 121 2H2 DG3 4 -3.705 -2.414 -5.068 ATOM 122 N3 DG3 4 -4.148 -0.092 -4.703 ATOM 123 C4 DG3 4 -4.283 1.196 -4.256 ATOM 124 C3* DG3 4 -7.085 2.939 -7.836 ATOM 125 H3* DG3 4 -7.724 3.795 -8.071 ATOM 126 C2* DG3 4 -6.918 2.784 -6.327 ATOM 127 1H2* DG3 4 -6.937 3.767 -5.854 ATOM 128 2H2* DG3 4 -7.673 2.130 -5.888 ATOM 129 O3* DG3 4 -7.623 1.738 -8.388 ATOM 130 H3T DG3 4 -8.569 1.663 -8.142 TER ATOM 131 H5T DG5 5 -1.721 -10.064 2.294 ATOM 132 O5* DG5 5 -1.998 -10.055 1.353 ATOM 133 C5* DG5 5 -0.849 -9.966 0.511 ATOM 134 1H5* DG5 5 -0.207 -10.833 0.687 ATOM 135 2H5* DG5 5 -0.282 -9.064 0.754 ATOM 136 C4* DG5 5 -1.228 -9.928 -0.981 ATOM 137 H4* DG5 5 -1.849 -10.796 -1.208 ATOM 138 O4* DG5 5 -1.938 -8.722 -1.277 ATOM 139 C1* DG5 5 -1.257 -8.029 -2.314 ATOM 140 H1* DG5 5 -1.631 -8.380 -3.280 ATOM 141 N9 DG5 5 -1.426 -6.555 -2.233 ATOM 142 C8 DG5 5 -1.837 -5.712 -3.238 ATOM 143 H8 DG5 5 -2.069 -6.071 -4.236 ATOM 144 N7 DG5 5 -1.940 -4.457 -2.886 ATOM 145 C5 DG5 5 -1.539 -4.464 -1.545 ATOM 146 C6 DG5 5 -1.425 -3.391 -0.595 ATOM 147 O6 DG5 5 -1.680 -2.197 -0.756 ATOM 148 N1 DG5 5 -0.961 -3.787 0.644 ATOM 149 H1 DG5 5 -0.883 -3.076 1.354 ATOM 150 C2 DG5 5 -0.645 -5.073 0.945 ATOM 151 N2 DG5 5 -0.229 -5.334 2.156 ATOM 152 1H2 DG5 5 -0.140 -4.611 2.861 ATOM 153 2H2 DG5 5 -0.005 -6.291 2.370 ATOM 154 N3 DG5 5 -0.744 -6.098 0.103 ATOM 155 C4 DG5 5 -1.200 -5.737 -1.138 ATOM 156 C3* DG5 5 0.023 -9.950 -1.880 ATOM 157 H3* DG5 5 0.887 -10.344 -1.340 ATOM 158 C2* DG5 5 0.199 -8.465 -2.187 ATOM 159 1H2* DG5 5 0.686 -7.965 -1.350 ATOM 160 2H2* DG5 5 0.751 -8.289 -3.105 ATOM 161 O3* DG5 5 -0.242 -10.731 -3.044 ATOM 162 P DG3 6 0.897 -11.112 -4.125 ATOM 163 O1P DG3 6 0.386 -12.240 -4.944 ATOM 164 O2P DG3 6 2.189 -11.274 -3.415 ATOM 165 O5* DG3 6 0.998 -9.806 -5.062 ATOM 166 C5* DG3 6 -0.047 -9.453 -5.963 ATOM 167 1H5* DG3 6 -1.003 -9.460 -5.437 ATOM 168 2H5* DG3 6 -0.095 -10.188 -6.767 ATOM 169 C4* DG3 6 0.156 -8.059 -6.578 ATOM 170 H4* DG3 6 -0.619 -7.900 -7.331 ATOM 171 O4* DG3 6 0.039 -7.055 -5.571 ATOM 172 C1* DG3 6 1.052 -6.092 -5.805 ATOM 173 H1* DG3 6 0.729 -5.416 -6.602 ATOM 174 N9 DG3 6 1.340 -5.299 -4.586 ATOM 175 C8 DG3 6 1.980 -5.685 -3.431 ATOM 176 H8 DG3 6 2.374 -6.685 -3.292 ATOM 177 N7 DG3 6 2.050 -4.753 -2.516 ATOM 178 C5 DG3 6 1.440 -3.651 -3.129 ATOM 179 C6 DG3 6 1.211 -2.312 -2.657 ATOM 180 O6 DG3 6 1.494 -1.829 -1.559 ATOM 181 N1 DG3 6 0.589 -1.494 -3.581 ATOM 182 H1 DG3 6 0.450 -0.530 -3.321 ATOM 183 C2 DG3 6 0.222 -1.909 -4.821 ATOM 184 N2 DG3 6 -0.334 -1.038 -5.620 ATOM 185 1H2 DG3 6 -0.519 -0.084 -5.330 ATOM 186 2H2 DG3 6 -0.601 -1.355 -6.537 ATOM 187 N3 DG3 6 0.409 -3.137 -5.300 ATOM 188 C4 DG3 6 1.021 -3.971 -4.402 ATOM 189 C3* DG3 6 1.537 -7.889 -7.246 ATOM 190 H3* DG3 6 2.077 -8.839 -7.287 ATOM 191 C2* DG3 6 2.240 -6.907 -6.312 ATOM 192 1H2* DG3 6 2.715 -7.454 -5.497 ATOM 193 2H2* DG3 6 2.966 -6.282 -6.833 ATOM 194 O3* DG3 6 1.418 -7.316 -8.547 ATOM 195 H3T DG3 6 2.297 -7.305 -8.979 TER ATOM 196 H5T DG5 7 6.626 -7.801 2.009 ATOM 197 O5* DG5 7 6.751 -7.261 2.818 ATOM 198 C5* DG5 7 5.620 -7.408 3.677 ATOM 199 1H5* DG5 7 5.518 -8.459 3.960 ATOM 200 2H5* DG5 7 4.713 -7.105 3.149 ATOM 201 C4* DG5 7 5.755 -6.563 4.958 ATOM 202 H4* DG5 7 6.694 -6.821 5.452 ATOM 203 O4* DG5 7 5.734 -5.171 4.633 ATOM 204 C1* DG5 7 4.686 -4.544 5.359 ATOM 205 H1* DG5 7 5.072 -4.222 6.330 ATOM 206 N9 DG5 7 4.111 -3.371 4.650 ATOM 207 C8 DG5 7 3.933 -2.105 5.154 ATOM 208 H8 DG5 7 4.197 -1.845 6.174 ATOM 209 N7 DG5 7 3.438 -1.246 4.301 ATOM 210 C5 DG5 7 3.248 -2.011 3.144 ATOM 211 C6 DG5 7 2.726 -1.649 1.855 ATOM 212 O6 DG5 7 2.334 -0.546 1.472 ATOM 213 N1 DG5 7 2.666 -2.699 0.961 ATOM 214 H1 DG5 7 2.327 -2.493 0.033 ATOM 215 C2 DG5 7 3.067 -3.960 1.263 ATOM 216 N2 DG5 7 2.978 -4.872 0.332 ATOM 217 1H2 DG5 7 2.626 -4.660 -0.595 ATOM 218 2H2 DG5 7 3.286 -5.801 0.566 ATOM 219 N3 DG5 7 3.564 -4.339 2.438 ATOM 220 C4 DG5 7 3.636 -3.318 3.350 ATOM 221 C3* DG5 7 4.585 -6.820 5.926 ATOM 222 H3* DG5 7 4.098 -7.774 5.710 ATOM 223 C2* DG5 7 3.663 -5.648 5.602 ATOM 224 1H2* DG5 7 3.093 -5.860 4.697 ATOM 225 2H2* DG5 7 2.993 -5.401 6.420 ATOM 226 O3* DG5 7 5.066 -6.794 7.270 ATOM 227 P DG3 8 4.149 -7.192 8.539 ATOM 228 O1P DG3 8 5.052 -7.453 9.688 ATOM 229 O2P DG3 8 3.197 -8.252 8.124 ATOM 230 O5* DG3 8 3.307 -5.853 8.847 ATOM 231 C5* DG3 8 3.928 -4.690 9.383 ATOM 232 1H5* DG3 8 4.816 -4.445 8.798 ATOM 233 2H5* DG3 8 4.240 -4.887 10.410 ATOM 234 C4* DG3 8 2.992 -3.470 9.376 ATOM 235 H4* DG3 8 3.494 -2.649 9.893 ATOM 236 O4* DG3 8 2.712 -3.073 8.034 ATOM 237 C1* DG3 8 1.337 -2.738 7.964 ATOM 238 H1* DG3 8 1.191 -1.728 8.360 ATOM 239 N9 DG3 8 0.835 -2.788 6.570 ATOM 240 C8 DG3 8 0.609 -3.883 5.768 ATOM 241 H8 DG3 8 0.784 -4.897 6.108 ATOM 242 N7 DG3 8 0.189 -3.593 4.564 ATOM 243 C5 DG3 8 0.095 -2.195 4.583 ATOM 244 C6 DG3 8 -0.323 -1.261 3.572 ATOM 245 O6 DG3 8 -0.683 -1.494 2.417 ATOM 246 N1 DG3 8 -0.302 0.056 3.989 ATOM 247 H1 DG3 8 -0.632 0.750 3.335 ATOM 248 C2 DG3 8 0.080 0.443 5.233 ATOM 249 N2 DG3 8 0.031 1.716 5.522 ATOM 250 1H2 DG3 8 -0.258 2.411 4.843 ATOM 251 2H2 DG3 8 0.314 1.992 6.447 ATOM 252 N3 DG3 8 0.478 -0.383 6.199 ATOM 253 C4 DG3 8 0.469 -1.697 5.812 ATOM 254 C3* DG3 8 1.641 -3.741 10.072 ATOM 255 H3* DG3 8 1.641 -4.713 10.572 ATOM 256 C2* DG3 8 0.658 -3.731 8.905 ATOM 257 1H2* DG3 8 0.611 -4.724 8.457 ATOM 258 2H2* DG3 8 -0.337 -3.393 9.200 ATOM 259 O3* DG3 8 1.312 -2.699 10.989 ATOM 260 H3T DG3 8 0.500 -2.943 11.480 TER ATOM 261 K+ K+ 9 -0.085 0.081 0.018 TER END REMARK SA-abab-2 GBopt geometry ATOM 1 H5T DG5 1 0.523 27.587 0.959 ATOM 2 O5* DG5 1 1.178 28.297 1.124 ATOM 3 C5* DG5 1 0.810 29.469 0.396 ATOM 4 1H5* DG5 1 -0.198 29.777 0.682 ATOM 5 2H5* DG5 1 0.797 29.236 -0.672 ATOM 6 C4* DG5 1 1.761 30.663 0.613 ATOM 7 H4* DG5 1 1.463 31.452 -0.081 ATOM 8 O4* DG5 1 1.661 31.174 1.942 ATOM 9 C1* DG5 1 2.968 31.536 2.359 ATOM 10 H1* DG5 1 3.244 32.489 1.899 ATOM 11 N9 DG5 1 3.116 31.648 3.835 ATOM 12 C8 DG5 1 3.718 32.670 4.530 ATOM 13 H8 DG5 1 4.178 33.517 4.032 ATOM 14 N7 DG5 1 3.673 32.544 5.831 ATOM 15 C5 DG5 1 3.012 31.322 6.013 ATOM 16 C6 DG5 1 2.657 30.617 7.215 ATOM 17 O6 DG5 1 2.849 30.953 8.384 ATOM 18 N1 DG5 1 2.026 29.409 6.990 ATOM 19 H1 DG5 1 1.733 28.885 7.800 ATOM 20 C2 DG5 1 1.759 28.928 5.748 ATOM 21 N2 DG5 1 1.144 27.780 5.651 ATOM 22 1H2 DG5 1 0.861 27.250 6.467 ATOM 23 2H2 DG5 1 0.950 27.443 4.723 ATOM 24 N3 DG5 1 2.059 29.550 4.612 ATOM 25 C4 DG5 1 2.688 30.753 4.800 ATOM 26 C3* DG5 1 3.244 30.330 0.353 ATOM 27 H3* DG5 1 3.355 29.316 -0.037 ATOM 28 C2* DG5 1 3.842 30.443 1.756 ATOM 29 1H2* DG5 1 3.706 29.504 2.293 ATOM 30 2H2* DG5 1 4.890 30.727 1.748 ATOM 31 O3* DG5 1 3.785 31.287 -0.558 ATOM 32 P DG3 2 5.263 31.155 -1.198 ATOM 33 O1P DG3 2 5.318 32.034 -2.393 ATOM 34 O2P DG3 2 5.591 29.717 -1.354 ATOM 35 O5* DG3 2 6.230 31.773 -0.068 ATOM 36 C5* DG3 2 6.220 33.163 0.240 ATOM 37 1H5* DG3 2 5.194 33.494 0.408 ATOM 38 2H5* DG3 2 6.625 33.724 -0.604 ATOM 39 C4* DG3 2 7.045 33.491 1.495 ATOM 40 H4* DG3 2 7.078 34.576 1.610 ATOM 41 O4* DG3 2 6.431 32.919 2.649 ATOM 42 C1* DG3 2 7.462 32.377 3.456 ATOM 43 H1* DG3 2 7.930 33.182 4.030 ATOM 44 N9 DG3 2 6.941 31.355 4.395 ATOM 45 C8 DG3 2 6.476 30.088 4.129 ATOM 46 H8 DG3 2 6.438 29.683 3.125 ATOM 47 N7 DG3 2 6.074 29.428 5.185 ATOM 48 C5 DG3 2 6.319 30.320 6.237 ATOM 49 C6 DG3 2 6.110 30.194 7.654 ATOM 50 O6 DG3 2 5.637 29.242 8.277 ATOM 51 N1 DG3 2 6.500 31.307 8.376 ATOM 52 H1 DG3 2 6.418 31.255 9.380 ATOM 53 C2 DG3 2 7.034 32.418 7.808 ATOM 54 N2 DG3 2 7.386 33.401 8.594 ATOM 55 1H2 DG3 2 7.239 33.367 9.596 ATOM 56 2H2 DG3 2 7.780 34.220 8.163 ATOM 57 N3 DG3 2 7.249 32.581 6.505 ATOM 58 C4 DG3 2 6.863 31.495 5.764 ATOM 59 C3* DG3 2 8.491 32.956 1.422 ATOM 60 H3* DG3 2 8.718 32.563 0.427 ATOM 61 C2* DG3 2 8.484 31.837 2.459 ATOM 62 1H2* DG3 2 8.130 30.913 1.998 ATOM 63 2H2* DG3 2 9.461 31.688 2.920 ATOM 64 O3* DG3 2 9.435 33.958 1.799 ATOM 65 H3T DG3 2 10.343 33.619 1.655 TER ATOM 66 H5T DG5 3 8.146 33.847 19.766 ATOM 67 O5* DG5 3 8.287 34.638 19.204 ATOM 68 C5* DG5 3 8.445 34.242 17.843 ATOM 69 1H5* DG5 3 7.543 33.730 17.500 ATOM 70 2H5* DG5 3 9.284 33.547 17.761 ATOM 71 C4* DG5 3 8.719 35.444 16.922 ATOM 72 H4* DG5 3 9.619 35.953 17.271 ATOM 73 O4* DG5 3 8.918 34.956 15.596 ATOM 74 C1* DG5 3 7.940 35.531 14.740 ATOM 75 H1* DG5 3 8.349 36.446 14.305 ATOM 76 N9 DG5 3 7.523 34.616 13.647 ATOM 77 C8 DG5 3 7.483 34.897 12.302 ATOM 78 H8 DG5 3 7.753 35.869 11.904 ATOM 79 N7 DG5 3 7.111 33.894 11.549 ATOM 80 C5 DG5 3 6.859 32.873 12.473 ATOM 81 C6 DG5 3 6.410 31.521 12.278 ATOM 82 O6 DG5 3 6.157 30.946 11.219 ATOM 83 N1 DG5 3 6.247 30.811 13.450 ATOM 84 H1 DG5 3 5.950 29.851 13.368 ATOM 85 C2 DG5 3 6.494 31.333 14.679 ATOM 86 N2 DG5 3 6.319 30.562 15.719 ATOM 87 1H2 DG5 3 6.011 29.601 15.628 ATOM 88 2H2 DG5 3 6.507 30.958 16.624 ATOM 89 N3 DG5 3 6.921 32.572 14.907 ATOM 90 C4 DG5 3 7.088 33.306 13.761 ATOM 91 C3* DG5 3 7.549 36.444 16.870 ATOM 92 H3* DG5 3 6.942 36.384 17.776 ATOM 93 C2* DG5 3 6.785 35.924 15.656 ATOM 94 1H2* DG5 3 6.190 35.053 15.933 ATOM 95 2H2* DG5 3 6.153 36.681 15.202 ATOM 96 O3* DG5 3 8.052 37.768 16.683 ATOM 97 P DG3 4 7.112 39.080 16.752 ATOM 98 O1P DG3 4 7.995 40.263 16.909 ATOM 99 O2P DG3 4 6.043 38.850 17.756 ATOM 100 O5* DG3 4 6.423 39.149 15.296 ATOM 101 C5* DG3 4 7.169 39.495 14.133 ATOM 102 1H5* DG3 4 8.080 38.895 14.089 ATOM 103 2H5* DG3 4 7.457 40.546 14.188 ATOM 104 C4* DG3 4 6.374 39.266 12.837 ATOM 105 H4* DG3 4 6.962 39.653 12.002 ATOM 106 O4* DG3 4 6.148 37.872 12.639 ATOM 107 C1* DG3 4 4.819 37.714 12.175 ATOM 108 H1* DG3 4 4.782 37.935 11.104 ATOM 109 N9 DG3 4 4.325 36.334 12.401 ATOM 110 C8 DG3 4 3.971 35.720 13.580 ATOM 111 H8 DG3 4 4.012 36.230 14.535 ATOM 112 N7 DG3 4 3.608 34.470 13.450 ATOM 113 C5 DG3 4 3.691 34.251 12.069 ATOM 114 C6 DG3 4 3.409 33.084 11.278 ATOM 115 O6 DG3 4 3.042 31.971 11.658 ATOM 116 N1 DG3 4 3.587 33.275 9.921 ATOM 117 H1 DG3 4 3.352 32.505 9.314 ATOM 118 C2 DG3 4 3.996 34.450 9.377 ATOM 119 N2 DG3 4 4.101 34.521 8.076 ATOM 120 1H2 DG3 4 3.907 33.726 7.477 ATOM 121 2H2 DG3 4 4.401 35.397 7.682 ATOM 122 N3 DG3 4 4.274 35.554 10.068 ATOM 123 C4 DG3 4 4.107 35.392 11.418 ATOM 124 C3* DG3 4 4.998 39.964 12.840 ATOM 125 H3* DG3 4 4.888 40.618 13.710 ATOM 126 C2* DG3 4 4.029 38.788 12.919 ATOM 127 1H2* DG3 4 3.876 38.510 13.963 ATOM 128 2H2* DG3 4 3.075 38.999 12.433 ATOM 129 O3* DG3 4 4.781 40.689 11.631 ATOM 130 H3T DG3 4 3.944 41.193 11.700 TER ATOM 131 H5T DG5 5 3.762 23.082 1.414 ATOM 132 O5* DG5 5 3.306 22.423 1.979 ATOM 133 C5* DG5 5 3.689 22.608 3.341 ATOM 134 1H5* DG5 5 3.405 23.608 3.672 ATOM 135 2H5* DG5 5 4.774 22.514 3.430 ATOM 136 C4* DG5 5 3.035 21.568 4.268 ATOM 137 H4* DG5 5 3.318 20.570 3.929 ATOM 138 O4* DG5 5 3.515 21.787 5.594 ATOM 139 C1* DG5 5 2.410 22.066 6.444 ATOM 140 H1* DG5 5 2.057 21.129 6.881 ATOM 141 N9 DG5 5 2.752 23.014 7.536 ATOM 142 C8 DG5 5 2.527 22.843 8.882 ATOM 143 H8 DG5 5 2.038 21.960 9.279 ATOM 144 N7 DG5 5 2.965 23.819 9.633 ATOM 145 C5 DG5 5 3.500 24.724 8.709 ATOM 146 C6 DG5 5 4.127 26.002 8.903 ATOM 147 O6 DG5 5 4.351 26.590 9.961 ATOM 148 N1 DG5 5 4.506 26.623 7.729 ATOM 149 H1 DG5 5 4.968 27.516 7.811 ATOM 150 C2 DG5 5 4.314 26.079 6.501 ATOM 151 N2 DG5 5 4.722 26.755 5.461 ATOM 152 1H2 DG5 5 5.169 27.661 5.551 ATOM 153 2H2 DG5 5 4.572 26.345 4.555 ATOM 154 N3 DG5 5 3.751 24.895 6.274 ATOM 155 C4 DG5 5 3.358 24.253 7.420 ATOM 156 C3* DG5 5 1.500 21.680 4.313 ATOM 157 H3* DG5 5 1.114 22.145 3.403 ATOM 158 C2* DG5 5 1.316 22.594 5.521 ATOM 159 1H2* DG5 5 1.507 23.630 5.239 ATOM 160 2H2* DG5 5 0.333 22.502 5.971 ATOM 161 O3* DG5 5 0.925 20.386 4.504 ATOM 162 P DG3 6 -0.666 20.113 4.430 ATOM 163 O1P DG3 6 -0.869 18.651 4.280 ATOM 164 O2P DG3 6 -1.258 21.023 3.418 ATOM 165 O5* DG3 6 -1.210 20.557 5.881 ATOM 166 C5* DG3 6 -0.928 19.793 7.049 ATOM 167 1H5* DG3 6 0.141 19.579 7.099 ATOM 168 2H5* DG3 6 -1.464 18.844 6.998 ATOM 169 C4* DG3 6 -1.337 20.523 8.339 ATOM 170 H4* DG3 6 -1.196 19.839 9.179 ATOM 171 O4* DG3 6 -0.516 21.673 8.534 ATOM 172 C1* DG3 6 -1.351 22.724 8.990 ATOM 173 H1* DG3 6 -1.538 22.597 10.060 ATOM 174 N9 DG3 6 -0.729 24.051 8.761 ATOM 175 C8 DG3 6 -0.544 24.732 7.581 ATOM 176 H8 DG3 6 -0.872 24.338 6.626 ATOM 177 N7 DG3 6 0.077 25.876 7.709 ATOM 178 C5 DG3 6 0.286 25.977 9.091 ATOM 179 C6 DG3 6 0.905 27.007 9.880 ATOM 180 O6 DG3 6 1.429 28.054 9.498 ATOM 181 N1 DG3 6 0.894 26.749 11.238 ATOM 182 H1 DG3 6 1.267 27.463 11.844 ATOM 183 C2 DG3 6 0.356 25.627 11.783 ATOM 184 N2 DG3 6 0.380 25.505 13.084 ATOM 185 1H2 DG3 6 0.808 26.203 13.682 ATOM 186 2H2 DG3 6 -0.023 24.672 13.478 ATOM 187 N3 DG3 6 -0.222 24.646 11.094 ATOM 188 C4 DG3 6 -0.224 24.876 9.743 ATOM 189 C3* DG3 6 -2.805 20.996 8.327 ATOM 190 H3* DG3 6 -3.341 20.605 7.457 ATOM 191 C2* DG3 6 -2.665 22.514 8.240 ATOM 192 1H2* DG3 6 -2.572 22.813 7.196 ATOM 193 2H2* DG3 6 -3.493 23.038 8.720 ATOM 194 O3* DG3 6 -3.476 20.642 9.535 ATOM 195 H3T DG3 6 -4.425 20.873 9.461 TER ATOM 196 H5T DG5 7 1.086 33.223 19.958 ATOM 197 O5* DG5 7 0.821 32.287 20.079 ATOM 198 C5* DG5 7 1.982 31.474 20.253 ATOM 199 1H5* DG5 7 2.526 31.810 21.139 ATOM 200 2H5* DG5 7 2.639 31.578 19.386 ATOM 201 C4* DG5 7 1.624 29.986 20.429 ATOM 202 H4* DG5 7 0.915 29.891 21.254 ATOM 203 O4* DG5 7 1.049 29.473 19.225 ATOM 204 C1* DG5 7 1.812 28.357 18.788 ATOM 205 H1* DG5 7 1.413 27.451 19.253 ATOM 206 N9 DG5 7 1.802 28.191 17.311 ATOM 207 C8 DG5 7 1.496 27.050 16.608 ATOM 208 H8 DG5 7 1.239 26.118 17.100 ATOM 209 N7 DG5 7 1.522 27.190 15.309 ATOM 210 C5 DG5 7 1.905 28.526 15.135 ATOM 211 C6 DG5 7 2.120 29.292 13.938 ATOM 212 O6 DG5 7 1.996 28.931 12.767 ATOM 213 N1 DG5 7 2.524 30.592 14.170 ATOM 214 H1 DG5 7 2.669 31.178 13.363 ATOM 215 C2 DG5 7 2.697 31.107 15.414 ATOM 216 N2 DG5 7 3.068 32.356 15.513 ATOM 217 1H2 DG5 7 3.219 32.938 14.697 ATOM 218 2H2 DG5 7 3.186 32.730 16.439 ATOM 219 N3 DG5 7 2.502 30.440 16.548 ATOM 220 C4 DG5 7 2.101 29.144 16.352 ATOM 221 C3* DG5 7 2.874 29.139 20.732 ATOM 222 H3* DG5 7 3.685 29.761 21.118 ATOM 223 C2* DG5 7 3.211 28.594 19.347 ATOM 224 1H2* DG5 7 3.742 29.350 18.767 ATOM 225 2H2* DG5 7 3.788 27.675 19.386 ATOM 226 O3* DG5 7 2.538 28.114 21.667 ATOM 227 P DG3 8 3.639 27.144 22.341 ATOM 228 O1P DG3 8 3.020 26.513 23.533 ATOM 229 O2P DG3 8 4.901 27.905 22.511 ATOM 230 O5* DG3 8 3.886 26.004 21.230 ATOM 231 C5* DG3 8 2.892 25.030 20.928 ATOM 232 1H5* DG3 8 1.936 25.525 20.747 ATOM 233 2H5* DG3 8 2.772 24.360 21.781 ATOM 234 C4* DG3 8 3.247 24.194 19.688 ATOM 235 H4* DG3 8 2.499 23.407 19.579 ATOM 236 O4* DG3 8 3.231 25.016 18.522 ATOM 237 C1* DG3 8 4.346 24.654 17.725 ATOM 238 H1* DG3 8 4.105 23.747 17.161 ATOM 239 N9 DG3 8 4.708 25.732 16.776 ATOM 240 C8 DG3 8 5.297 26.950 17.028 ATOM 241 H8 DG3 8 5.585 27.259 18.026 ATOM 242 N7 DG3 8 5.458 27.702 15.970 ATOM 243 C5 DG3 8 4.968 26.903 14.928 ATOM 244 C6 DG3 8 4.876 27.144 13.514 ATOM 245 O6 DG3 8 5.199 28.155 12.887 ATOM 246 N1 DG3 8 4.348 26.085 12.801 ATOM 247 H1 DG3 8 4.310 26.180 11.798 ATOM 248 C2 DG3 8 3.948 24.921 13.376 ATOM 249 N2 DG3 8 3.489 23.978 12.596 ATOM 250 1H2 DG3 8 3.400 24.105 11.595 ATOM 251 2H2 DG3 8 3.197 23.119 13.031 ATOM 252 N3 DG3 8 4.011 24.653 14.678 ATOM 253 C4 DG3 8 4.528 25.689 15.410 ATOM 254 C3* DG3 8 4.643 23.543 19.779 ATOM 255 H3* DG3 8 5.076 23.672 20.775 ATOM 256 C2* DG3 8 5.441 24.319 18.735 ATOM 257 1H2* DG3 8 5.848 25.226 19.186 ATOM 258 2H2* DG3 8 6.236 23.721 18.287 ATOM 259 O3* DG3 8 4.596 22.162 19.422 ATOM 260 H3T DG3 8 5.474 21.756 19.576 TER ATOM 261 K+ K+ 9 3.830 29.358 10.583 TER END REMARK SA-aaab GBopt geometry ATOM 1 H5T DG5 1 -14.902 9.025 12.307 ATOM 2 O5* DG5 1 -14.590 8.989 11.378 ATOM 3 C5* DG5 1 -14.676 7.649 10.891 ATOM 4 1H5* DG5 1 -15.716 7.319 10.929 ATOM 5 2H5* DG5 1 -14.081 6.988 11.525 ATOM 6 C4* DG5 1 -14.173 7.528 9.440 ATOM 7 H4* DG5 1 -14.726 8.233 8.816 ATOM 8 O4* DG5 1 -12.772 7.811 9.380 ATOM 9 C1* DG5 1 -12.116 6.721 8.749 ATOM 10 H1* DG5 1 -12.149 6.867 7.666 ATOM 11 N9 DG5 1 -10.702 6.562 9.175 ATOM 12 C8 DG5 1 -9.599 6.475 8.359 ATOM 13 H8 DG5 1 -9.673 6.521 7.278 ATOM 14 N7 DG5 1 -8.463 6.345 8.994 ATOM 15 C5 DG5 1 -8.846 6.320 10.340 ATOM 16 C6 DG5 1 -8.061 6.181 11.536 ATOM 17 O6 DG5 1 -6.838 6.067 11.638 ATOM 18 N1 DG5 1 -8.809 6.168 12.697 ATOM 19 H1 DG5 1 -8.305 6.109 13.568 ATOM 20 C2 DG5 1 -10.161 6.285 12.714 ATOM 21 N2 DG5 1 -10.764 6.260 13.873 ATOM 22 1H2 DG5 1 -10.257 6.119 14.740 ATOM 23 2H2 DG5 1 -11.766 6.347 13.874 ATOM 24 N3 DG5 1 -10.927 6.428 11.636 ATOM 25 C4 DG5 1 -10.214 6.438 10.465 ATOM 26 C3* DG5 1 -14.372 6.102 8.893 ATOM 27 H3* DG5 1 -15.116 5.556 9.478 ATOM 28 C2* DG5 1 -12.979 5.510 9.087 ATOM 29 1H2* DG5 1 -12.843 5.209 10.126 ATOM 30 2H2* DG5 1 -12.777 4.675 8.425 ATOM 31 O3* DG5 1 -14.758 6.165 7.520 ATOM 32 P DG3 2 -15.218 4.865 6.677 ATOM 33 O1P DG3 2 -15.901 5.341 5.448 ATOM 34 O2P DG3 2 -15.944 3.944 7.585 ATOM 35 O5* DG3 2 -13.832 4.162 6.250 ATOM 36 C5* DG3 2 -12.966 4.747 5.284 ATOM 37 1H5* DG3 2 -12.800 5.798 5.526 ATOM 38 2H5* DG3 2 -13.435 4.694 4.300 ATOM 39 C4* DG3 2 -11.599 4.045 5.218 ATOM 40 H4* DG3 2 -11.038 4.468 4.383 ATOM 41 O4* DG3 2 -10.867 4.264 6.423 ATOM 42 C1* DG3 2 -10.185 3.061 6.728 ATOM 43 H1* DG3 2 -9.300 2.975 6.090 ATOM 44 N9 DG3 2 -9.764 3.003 8.148 ATOM 45 C8 DG3 2 -10.541 2.912 9.280 ATOM 46 H8 DG3 2 -11.623 2.888 9.238 ATOM 47 N7 DG3 2 -9.864 2.871 10.399 ATOM 48 C5 DG3 2 -8.530 2.903 9.971 ATOM 49 C6 DG3 2 -7.299 2.860 10.711 ATOM 50 O6 DG3 2 -7.141 2.806 11.932 ATOM 51 N1 DG3 2 -6.169 2.887 9.916 ATOM 52 H1 DG3 2 -5.277 2.823 10.384 ATOM 53 C2 DG3 2 -6.210 2.950 8.560 ATOM 54 N2 DG3 2 -5.077 2.933 7.911 ATOM 55 1H2 DG3 2 -4.185 2.866 8.388 ATOM 56 2H2 DG3 2 -5.119 2.974 6.907 ATOM 57 N3 DG3 2 -7.324 2.995 7.832 ATOM 58 C4 DG3 2 -8.460 2.972 8.597 ATOM 59 C3* DG3 2 -11.708 2.519 5.015 ATOM 60 H3* DG3 2 -12.746 2.213 4.858 ATOM 61 C2* DG3 2 -11.174 1.967 6.335 ATOM 62 1H2* DG3 2 -11.987 1.899 7.059 ATOM 63 2H2* DG3 2 -10.682 1.000 6.215 ATOM 64 O3* DG3 2 -10.881 2.079 3.939 ATOM 65 H3T DG3 2 -11.041 1.126 3.775 TER ATOM 66 H5T DG5 3 -3.997 8.963 3.938 ATOM 67 O5* DG5 3 -3.062 8.882 4.221 ATOM 68 C5* DG5 3 -2.647 7.519 4.128 ATOM 69 1H5* DG5 3 -2.737 7.185 3.092 ATOM 70 2H5* DG5 3 -3.293 6.893 4.749 ATOM 71 C4* DG5 3 -1.187 7.327 4.583 ATOM 72 H4* DG5 3 -0.548 7.999 4.006 ATOM 73 O4* DG5 3 -1.066 7.609 5.979 ATOM 74 C1* DG5 3 -0.503 6.478 6.629 ATOM 75 H1* DG5 3 0.587 6.557 6.598 ATOM 76 N9 DG5 3 -0.942 6.340 8.042 ATOM 77 C8 DG5 3 -0.138 6.177 9.145 ATOM 78 H8 DG5 3 0.943 6.126 9.072 ATOM 79 N7 DG5 3 -0.783 6.102 10.280 ATOM 80 C5 DG5 3 -2.126 6.199 9.896 ATOM 81 C6 DG5 3 -3.330 6.170 10.681 ATOM 82 O6 DG5 3 -3.443 6.068 11.903 ATOM 83 N1 DG5 3 -4.487 6.263 9.933 ATOM 84 H1 DG5 3 -5.361 6.262 10.436 ATOM 85 C2 DG5 3 -4.493 6.384 8.580 ATOM 86 N2 DG5 3 -5.648 6.478 7.977 ATOM 87 1H2 DG5 3 -6.524 6.435 8.485 ATOM 88 2H2 DG5 3 -5.640 6.569 6.976 ATOM 89 N3 DG5 3 -3.405 6.426 7.815 ATOM 90 C4 DG5 3 -2.238 6.328 8.528 ATOM 91 C3* DG5 3 -0.718 5.875 4.370 ATOM 92 H3* DG5 3 -1.346 5.363 3.638 ATOM 93 C2* DG5 3 -0.913 5.289 5.766 ATOM 94 1H2* DG5 3 -1.962 5.036 5.921 ATOM 95 2H2* DG5 3 -0.285 4.423 5.952 ATOM 96 O3* DG5 3 0.647 5.871 3.953 ATOM 97 P DG3 4 1.415 4.533 3.475 ATOM 98 O1P DG3 4 2.638 4.949 2.743 ATOM 99 O2P DG3 4 0.442 3.646 2.791 ATOM 100 O5* DG3 4 1.861 3.825 4.851 ATOM 101 C5* DG3 4 2.880 4.377 5.677 ATOM 102 1H5* DG3 4 2.680 5.436 5.850 ATOM 103 2H5* DG3 4 3.843 4.291 5.170 ATOM 104 C4* DG3 4 2.976 3.674 7.041 ATOM 105 H4* DG3 4 3.841 4.074 7.573 ATOM 106 O4* DG3 4 1.801 3.927 7.810 ATOM 107 C1* DG3 4 1.453 2.721 8.467 ATOM 108 H1* DG3 4 2.089 2.594 9.348 ATOM 109 N9 DG3 4 0.033 2.719 8.892 ATOM 110 C8 DG3 4 -1.103 2.640 8.121 ATOM 111 H8 DG3 4 -1.067 2.563 7.041 ATOM 112 N7 DG3 4 -2.221 2.684 8.799 ATOM 113 C5 DG3 4 -1.789 2.764 10.130 ATOM 114 C6 DG3 4 -2.527 2.826 11.362 ATOM 115 O6 DG3 4 -3.748 2.840 11.523 ATOM 116 N1 DG3 4 -1.727 2.880 12.488 ATOM 117 H1 DG3 4 -2.193 2.881 13.382 ATOM 118 C2 DG3 4 -0.370 2.872 12.444 ATOM 119 N2 DG3 4 0.281 2.900 13.576 ATOM 120 1H2 DG3 4 -0.196 2.963 14.469 ATOM 121 2H2 DG3 4 1.286 2.895 13.533 ATOM 122 N3 DG3 4 0.356 2.815 11.329 ATOM 123 C4 DG3 4 -0.412 2.769 10.196 ATOM 124 C3* DG3 4 3.133 2.143 6.923 ATOM 125 H3* DG3 4 3.278 1.839 5.882 ATOM 126 C2* DG3 4 1.799 1.629 7.457 ATOM 127 1H2* DG3 4 1.068 1.599 6.649 ATOM 128 2H2* DG3 4 1.889 0.651 7.933 ATOM 129 O3* DG3 4 4.198 1.666 7.743 ATOM 130 H3T DG3 4 4.332 0.710 7.578 TER ATOM 131 H5T DG5 5 -3.459 1.960 24.123 ATOM 132 O5* DG5 5 -2.520 2.155 23.917 ATOM 133 C5* DG5 5 -2.266 1.902 22.536 ATOM 134 1H5* DG5 5 -2.899 2.545 21.920 ATOM 135 2H5* DG5 5 -2.510 0.862 22.306 ATOM 136 C4* DG5 5 -0.792 2.147 22.168 ATOM 137 H4* DG5 5 -0.165 1.505 22.789 ATOM 138 O4* DG5 5 -0.615 1.818 20.791 ATOM 139 C1* DG5 5 -0.154 2.970 20.097 ATOM 140 H1* DG5 5 0.939 2.962 20.090 ATOM 141 N9 DG5 5 -0.649 3.033 18.697 ATOM 142 C8 DG5 5 0.103 3.211 17.560 ATOM 143 H8 DG5 5 1.179 3.346 17.592 ATOM 144 N7 DG5 5 -0.583 3.183 16.447 ATOM 145 C5 DG5 5 -1.901 3.000 16.883 ATOM 146 C6 DG5 5 -3.128 2.895 16.143 ATOM 147 O6 DG5 5 -3.288 2.926 14.922 ATOM 148 N1 DG5 5 -4.249 2.749 16.936 ATOM 149 H1 DG5 5 -5.136 2.651 16.465 ATOM 150 C2 DG5 5 -4.202 2.698 18.291 ATOM 151 N2 DG5 5 -5.327 2.549 18.938 ATOM 152 1H2 DG5 5 -6.217 2.475 18.458 ATOM 153 2H2 DG5 5 -5.281 2.512 19.942 ATOM 154 N3 DG5 5 -3.090 2.776 19.018 ATOM 155 C4 DG5 5 -1.958 2.928 18.259 ATOM 156 C3* DG5 5 -0.362 3.615 22.347 ATOM 157 H3* DG5 5 -0.991 4.121 23.082 ATOM 158 C2* DG5 5 -0.608 4.157 20.942 ATOM 159 1H2* DG5 5 -1.671 4.357 20.798 ATOM 160 2H2* DG5 5 -0.026 5.047 20.727 ATOM 161 O3* DG5 5 1.014 3.673 22.729 ATOM 162 P DG3 6 1.745 5.047 23.165 ATOM 163 O1P DG3 6 3.009 4.688 23.856 ATOM 164 O2P DG3 6 0.764 5.905 23.874 ATOM 165 O5* DG3 6 2.114 5.758 21.766 ATOM 166 C5* DG3 6 3.135 5.248 20.916 ATOM 167 1H5* DG3 6 2.987 4.177 20.765 ATOM 168 2H5* DG3 6 4.107 5.393 21.391 ATOM 169 C4* DG3 6 3.150 5.934 19.540 ATOM 170 H4* DG3 6 4.022 5.577 18.988 ATOM 171 O4* DG3 6 1.970 5.600 18.810 ATOM 172 C1* DG3 6 1.523 6.775 18.156 ATOM 173 H1* DG3 6 2.118 6.932 17.251 ATOM 174 N9 DG3 6 0.092 6.678 17.783 ATOM 175 C8 DG3 6 -1.021 6.716 18.591 ATOM 176 H8 DG3 6 -0.955 6.842 19.665 ATOM 177 N7 DG3 6 -2.154 6.565 17.956 ATOM 178 C5 DG3 6 -1.763 6.458 16.615 ATOM 179 C6 DG3 6 -2.535 6.291 15.414 ATOM 180 O6 DG3 6 -3.756 6.175 15.299 ATOM 181 N1 DG3 6 -1.773 6.258 14.261 ATOM 182 H1 DG3 6 -2.268 6.193 13.385 ATOM 183 C2 DG3 6 -0.419 6.367 14.256 ATOM 184 N2 DG3 6 0.194 6.358 13.103 ATOM 185 1H2 DG3 6 -0.308 6.254 12.228 ATOM 186 2H2 DG3 6 1.197 6.443 13.111 ATOM 187 N3 DG3 6 0.339 6.514 15.341 ATOM 188 C4 DG3 6 -0.392 6.549 16.499 ATOM 189 C3* DG3 6 3.219 7.473 19.632 ATOM 190 H3* DG3 6 3.384 7.801 20.662 ATOM 191 C2* DG3 6 1.836 7.898 19.143 ATOM 192 1H2* DG3 6 1.135 7.892 19.978 ATOM 193 2H2* DG3 6 1.848 8.873 18.655 ATOM 194 O3* DG3 6 4.221 8.001 18.765 ATOM 195 H3T DG3 6 4.303 8.966 18.912 TER ATOM 196 H5T DG5 7 -6.611 6.801 24.258 ATOM 197 O5* DG5 7 -7.559 6.623 24.082 ATOM 198 C5* DG5 7 -7.859 6.906 22.717 ATOM 199 1H5* DG5 7 -7.608 7.946 22.498 ATOM 200 2H5* DG5 7 -7.258 6.266 22.066 ATOM 201 C4* DG5 7 -9.348 6.688 22.397 ATOM 202 H4* DG5 7 -9.943 7.328 23.052 ATOM 203 O4* DG5 7 -9.570 7.045 21.034 ATOM 204 C1* DG5 7 -10.074 5.914 20.337 ATOM 205 H1* DG5 7 -11.167 5.938 20.372 ATOM 206 N9 DG5 7 -9.635 5.869 18.919 ATOM 207 C8 DG5 7 -10.433 5.729 17.808 ATOM 208 H8 DG5 7 -11.510 5.618 17.878 ATOM 209 N7 DG5 7 -9.789 5.756 16.670 ATOM 210 C5 DG5 7 -8.451 5.901 17.059 ATOM 211 C6 DG5 7 -7.250 5.986 16.274 ATOM 212 O6 DG5 7 -7.135 5.961 15.048 ATOM 213 N1 DG5 7 -6.098 6.102 17.027 ATOM 214 H1 DG5 7 -5.228 6.188 16.523 ATOM 215 C2 DG5 7 -6.094 6.139 18.383 ATOM 216 N2 DG5 7 -4.945 6.265 18.991 ATOM 217 1H2 DG5 7 -4.073 6.340 18.479 ATOM 218 2H2 DG5 7 -4.954 6.294 19.996 ATOM 219 N3 DG5 7 -7.179 6.074 19.150 ATOM 220 C4 DG5 7 -8.341 5.954 18.432 ATOM 221 C3* DG5 7 -9.794 5.224 22.565 ATOM 222 H3* DG5 7 -9.147 4.695 23.268 ATOM 223 C2* DG5 7 -9.606 4.705 21.142 ATOM 224 1H2* DG5 7 -8.552 4.495 20.957 ATOM 225 2H2* DG5 7 -10.206 3.826 20.932 ATOM 226 O3* DG5 7 -11.156 5.178 22.996 ATOM 227 P DG3 8 -11.893 3.807 23.429 ATOM 228 O1P DG3 8 -13.127 4.170 24.170 ATOM 229 O2P DG3 8 -10.901 2.920 24.086 ATOM 230 O5* DG3 8 -12.320 3.131 22.029 ATOM 231 C5* DG3 8 -13.358 3.677 21.223 ATOM 232 1H5* DG3 8 -13.198 4.749 21.093 ATOM 233 2H5* DG3 8 -14.318 3.535 21.724 ATOM 234 C4* DG3 8 -13.425 3.026 19.832 ATOM 235 H4* DG3 8 -14.305 3.411 19.314 ATOM 236 O4* DG3 8 -12.260 3.357 19.076 ATOM 237 C1* DG3 8 -11.860 2.193 18.374 ATOM 238 H1* DG3 8 -12.490 2.073 17.487 ATOM 239 N9 DG3 8 -10.441 2.268 17.951 ATOM 240 C8 DG3 8 -9.301 2.184 18.716 ATOM 241 H8 DG3 8 -9.332 2.044 19.790 ATOM 242 N7 DG3 8 -8.187 2.308 18.042 ATOM 243 C5 DG3 8 -8.625 2.448 16.718 ATOM 244 C6 DG3 8 -7.892 2.604 15.491 ATOM 245 O6 DG3 8 -6.673 2.677 15.331 ATOM 246 N1 DG3 8 -8.695 2.681 14.369 ATOM 247 H1 DG3 8 -8.231 2.731 13.475 ATOM 248 C2 DG3 8 -10.051 2.627 14.413 ATOM 249 N2 DG3 8 -10.705 2.684 13.284 ATOM 250 1H2 DG3 8 -10.231 2.765 12.391 ATOM 251 2H2 DG3 8 -11.709 2.636 13.328 ATOM 252 N3 DG3 8 -10.773 2.489 15.524 ATOM 253 C4 DG3 8 -10.001 2.407 16.652 ATOM 254 C3* DG3 8 -13.518 1.486 19.889 ATOM 255 H3* DG3 8 -13.653 1.135 20.915 ATOM 256 C2* DG3 8 -12.162 1.050 19.340 ATOM 257 1H2* DG3 8 -11.433 1.020 20.150 ATOM 258 2H2* DG3 8 -12.209 0.088 18.827 ATOM 259 O3* DG3 8 -14.560 0.998 19.044 ATOM 260 H3T DG3 8 -14.655 0.032 19.171 TER ATOM 261 K+ K+ 9 -5.261 4.436 13.458 TER END REMARK 3AA+1SS GBopt geometry ATOM 1 H5T DG5 1 -14.219 3.272 7.585 ATOM 2 O5* DG5 1 -13.354 3.126 7.149 ATOM 3 C5* DG5 1 -13.162 4.104 6.125 ATOM 4 1H5* DG5 1 -13.195 5.103 6.566 ATOM 5 2H5* DG5 1 -13.979 4.033 5.404 ATOM 6 C4* DG5 1 -11.831 3.959 5.358 ATOM 7 H4* DG5 1 -11.820 4.711 4.567 ATOM 8 O4* DG5 1 -10.730 4.194 6.234 ATOM 9 C1* DG5 1 -9.905 3.038 6.283 ATOM 10 H1* DG5 1 -9.034 3.188 5.638 ATOM 11 N9 DG5 1 -9.458 2.784 7.672 ATOM 12 C8 DG5 1 -10.225 2.611 8.800 ATOM 13 H8 DG5 1 -11.306 2.687 8.776 ATOM 14 N7 DG5 1 -9.537 2.362 9.886 ATOM 15 C5 DG5 1 -8.210 2.358 9.436 ATOM 16 C6 DG5 1 -6.971 2.131 10.131 ATOM 17 O6 DG5 1 -6.796 1.873 11.323 ATOM 18 N1 DG5 1 -5.853 2.222 9.321 ATOM 19 H1 DG5 1 -4.954 2.100 9.761 ATOM 20 C2 DG5 1 -5.912 2.504 7.993 ATOM 21 N2 DG5 1 -4.797 2.549 7.317 ATOM 22 1H2 DG5 1 -3.898 2.353 7.743 ATOM 23 2H2 DG5 1 -4.868 2.725 6.329 ATOM 24 N3 DG5 1 -7.032 2.720 7.309 ATOM 25 C4 DG5 1 -8.154 2.631 8.086 ATOM 26 C3* DG5 1 -11.642 2.572 4.722 ATOM 27 H3* DG5 1 -12.600 2.052 4.649 ATOM 28 C2* DG5 1 -10.726 1.876 5.727 ATOM 29 1H2* DG5 1 -11.330 1.415 6.509 ATOM 30 2H2* DG5 1 -10.088 1.127 5.264 ATOM 31 O3* DG5 1 -11.053 2.711 3.430 ATOM 32 P DG3 2 -10.865 1.468 2.415 ATOM 33 O1P DG3 2 -10.820 2.014 1.036 ATOM 34 O2P DG3 2 -11.875 0.429 2.736 ATOM 35 O5* DG3 2 -9.409 0.882 2.783 ATOM 36 C5* DG3 2 -8.219 1.578 2.426 ATOM 37 1H5* DG3 2 -8.234 2.577 2.864 ATOM 38 2H5* DG3 2 -8.175 1.683 1.341 ATOM 39 C4* DG3 2 -6.942 0.858 2.890 ATOM 40 H4* DG3 2 -6.084 1.379 2.460 ATOM 41 O4* DG3 2 -6.834 0.893 4.310 ATOM 42 C1* DG3 2 -6.312 -0.356 4.724 ATOM 43 H1* DG3 2 -5.231 -0.375 4.555 ATOM 44 N9 DG3 2 -6.586 -0.613 6.156 ATOM 45 C8 DG3 2 -7.798 -0.679 6.803 ATOM 46 H8 DG3 2 -8.737 -0.533 6.283 ATOM 47 N7 DG3 2 -7.710 -0.911 8.088 ATOM 48 C5 DG3 2 -6.330 -1.026 8.303 ATOM 49 C6 DG3 2 -5.573 -1.272 9.501 ATOM 50 O6 DG3 2 -5.988 -1.437 10.649 ATOM 51 N1 DG3 2 -4.207 -1.304 9.302 ATOM 52 H1 DG3 2 -3.627 -1.482 10.109 ATOM 53 C2 DG3 2 -3.622 -1.133 8.089 ATOM 54 N2 DG3 2 -2.319 -1.195 8.023 ATOM 55 1H2 DG3 2 -1.746 -1.269 8.855 ATOM 56 2H2 DG3 2 -1.897 -1.028 7.126 ATOM 57 N3 DG3 2 -4.279 -0.910 6.953 ATOM 58 C4 DG3 2 -5.637 -0.857 7.124 ATOM 59 C3* DG3 2 -6.886 -0.622 2.456 ATOM 60 H3* DG3 2 -7.731 -0.880 1.812 ATOM 61 C2* DG3 2 -6.974 -1.364 3.788 ATOM 62 1H2* DG3 2 -8.020 -1.514 4.059 ATOM 63 2H2* DG3 2 -6.438 -2.314 3.774 ATOM 64 O3* DG3 2 -5.648 -0.928 1.816 ATOM 65 H3T DG3 2 -5.678 -1.845 1.472 TER ATOM 66 H5T DG5 3 0.528 2.681 3.237 ATOM 67 O5* DG5 3 0.933 2.638 4.129 ATOM 68 C5* DG5 3 1.916 3.667 4.260 ATOM 69 1H5* DG5 3 1.444 4.641 4.106 ATOM 70 2H5* DG5 3 2.674 3.540 3.484 ATOM 71 C4* DG5 3 2.627 3.686 5.629 ATOM 72 H4* DG5 3 3.388 4.468 5.598 ATOM 73 O4* DG5 3 1.692 3.989 6.663 ATOM 74 C1* DG5 3 1.666 2.926 7.604 ATOM 75 H1* DG5 3 2.283 3.191 8.468 ATOM 76 N9 DG5 3 0.278 2.659 8.047 ATOM 77 C8 DG5 3 -0.824 2.364 7.280 ATOM 78 H8 DG5 3 -0.782 2.349 6.196 ATOM 79 N7 DG5 3 -1.908 2.115 7.970 ATOM 80 C5 DG5 3 -1.484 2.245 9.301 ATOM 81 C6 DG5 3 -2.189 2.079 10.545 ATOM 82 O6 DG5 3 -3.367 1.765 10.727 ATOM 83 N1 DG5 3 -1.407 2.313 11.661 ATOM 84 H1 DG5 3 -1.862 2.256 12.560 ATOM 85 C2 DG5 3 -0.096 2.663 11.597 ATOM 86 N2 DG5 3 0.554 2.838 12.714 ATOM 87 1H2 DG5 3 0.119 2.694 13.619 ATOM 88 2H2 DG5 3 1.532 3.065 12.644 ATOM 89 N3 DG5 3 0.595 2.824 10.474 ATOM 90 C4 DG5 3 -0.153 2.597 9.352 ATOM 91 C3* DG5 3 3.306 2.351 5.983 ATOM 92 H3* DG5 3 3.443 1.743 5.085 ATOM 93 C2* DG5 3 2.285 1.710 6.919 ATOM 94 1H2* DG5 3 1.541 1.171 6.333 ATOM 95 2H2* DG5 3 2.742 1.037 7.642 ATOM 96 O3* DG5 3 4.561 2.601 6.612 ATOM 97 P DG3 4 5.609 1.426 6.972 ATOM 98 O1P DG3 4 6.962 2.033 7.043 ATOM 99 O2P DG3 4 5.388 0.286 6.048 ATOM 100 O5* DG3 4 5.179 0.959 8.455 ATOM 101 C5* DG3 4 5.435 1.777 9.593 ATOM 102 1H5* DG3 4 4.955 2.748 9.459 ATOM 103 2H5* DG3 4 6.510 1.938 9.686 ATOM 104 C4* DG3 4 4.928 1.156 10.905 ATOM 105 H4* DG3 4 5.286 1.773 11.731 ATOM 106 O4* DG3 4 3.504 1.133 10.937 ATOM 107 C1* DG3 4 3.118 -0.069 11.578 ATOM 108 H1* DG3 4 3.241 0.036 12.660 ATOM 109 N9 DG3 4 1.712 -0.425 11.278 ATOM 110 C8 DG3 4 1.110 -0.597 10.055 ATOM 111 H8 DG3 4 1.648 -0.463 9.125 ATOM 112 N7 DG3 4 -0.158 -0.917 10.119 ATOM 113 C5 DG3 4 -0.407 -0.979 11.497 ATOM 114 C6 DG3 4 -1.607 -1.279 12.232 ATOM 115 O6 DG3 4 -2.728 -1.544 11.797 ATOM 116 N1 DG3 4 -1.443 -1.243 13.604 ATOM 117 H1 DG3 4 -2.258 -1.418 14.173 ATOM 118 C2 DG3 4 -0.264 -0.955 14.212 ATOM 119 N2 DG3 4 -0.223 -0.999 15.517 ATOM 120 1H2 DG3 4 -1.023 -1.288 16.069 ATOM 121 2H2 DG3 4 0.657 -0.791 15.958 ATOM 122 N3 DG3 4 0.868 -0.664 13.575 ATOM 123 C4 DG3 4 0.734 -0.687 12.212 ATOM 124 C3* DG3 4 5.419 -0.291 11.125 ATOM 125 H3* DG3 4 6.105 -0.603 10.333 ATOM 126 C2* DG3 4 4.123 -1.097 11.066 ATOM 127 1H2* DG3 4 3.903 -1.369 10.032 ATOM 128 2H2* DG3 4 4.152 -1.984 11.700 ATOM 129 O3* DG3 4 6.022 -0.444 12.409 ATOM 130 H3T DG3 4 6.404 -1.343 12.483 TER ATOM 131 H5T DG5 5 -8.302 -1.849 22.173 ATOM 132 O5* DG5 5 -7.480 -2.372 22.278 ATOM 133 C5* DG5 5 -6.345 -1.515 22.152 ATOM 134 1H5* DG5 5 -6.397 -0.729 22.909 ATOM 135 2H5* DG5 5 -6.345 -1.042 21.167 ATOM 136 C4* DG5 5 -5.022 -2.280 22.334 ATOM 137 H4* DG5 5 -5.041 -2.789 23.300 ATOM 138 O4* DG5 5 -4.804 -3.250 21.308 ATOM 139 C1* DG5 5 -3.453 -3.197 20.856 ATOM 140 H1* DG5 5 -3.028 -4.204 20.852 ATOM 141 N9 DG5 5 -3.271 -2.621 19.483 ATOM 142 C8 DG5 5 -2.071 -2.438 18.830 ATOM 143 H8 DG5 5 -1.118 -2.647 19.304 ATOM 144 N7 DG5 5 -2.172 -2.009 17.600 ATOM 145 C5 DG5 5 -3.553 -1.896 17.410 ATOM 146 C6 DG5 5 -4.310 -1.510 16.248 ATOM 147 O6 DG5 5 -3.894 -1.185 15.135 ATOM 148 N1 DG5 5 -5.677 -1.527 16.440 ATOM 149 H1 DG5 5 -6.256 -1.345 15.635 ATOM 150 C2 DG5 5 -6.258 -1.878 17.614 ATOM 151 N2 DG5 5 -7.562 -1.879 17.683 ATOM 152 1H2 DG5 5 -8.138 -1.586 16.902 ATOM 153 2H2 DG5 5 -7.976 -2.150 18.559 ATOM 154 N3 DG5 5 -5.599 -2.257 18.704 ATOM 155 C4 DG5 5 -4.238 -2.251 18.555 ATOM 156 C3* DG5 5 -3.808 -1.347 22.310 ATOM 157 H3* DG5 5 -3.960 -0.602 21.528 ATOM 158 C2* DG5 5 -2.728 -2.344 21.900 ATOM 159 1H2* DG5 5 -1.848 -1.847 21.493 ATOM 160 2H2* DG5 5 -2.445 -2.965 22.751 ATOM 161 O3* DG5 5 -3.574 -0.732 23.574 ATOM 162 P DG3 6 -2.344 0.284 23.856 ATOM 163 O1P DG3 6 -1.064 -0.435 23.650 ATOM 164 O2P DG3 6 -2.598 0.895 25.184 ATOM 165 O5* DG3 6 -2.484 1.470 22.759 ATOM 166 C5* DG3 6 -1.989 1.360 21.426 ATOM 167 1H5* DG3 6 -2.530 2.076 20.808 ATOM 168 2H5* DG3 6 -2.185 0.369 21.024 ATOM 169 C4* DG3 6 -0.485 1.644 21.283 ATOM 170 H4* DG3 6 0.071 1.061 22.017 ATOM 171 O4* DG3 6 -0.097 1.256 19.968 ATOM 172 C1* DG3 6 0.281 2.407 19.225 ATOM 173 H1* DG3 6 1.373 2.460 19.211 ATOM 174 N9 DG3 6 -0.227 2.363 17.828 ATOM 175 C8 DG3 6 0.495 2.576 16.677 ATOM 176 H8 DG3 6 1.560 2.783 16.690 ATOM 177 N7 DG3 6 -0.206 2.498 15.576 ATOM 178 C5 DG3 6 -1.502 2.227 16.032 ATOM 179 C6 DG3 6 -2.736 2.044 15.315 ATOM 180 O6 DG3 6 -2.925 2.039 14.097 ATOM 181 N1 DG3 6 -3.833 1.855 16.133 ATOM 182 H1 DG3 6 -4.732 1.764 15.686 ATOM 183 C2 DG3 6 -3.755 1.790 17.484 ATOM 184 N2 DG3 6 -4.860 1.597 18.155 ATOM 185 1H2 DG3 6 -5.765 1.562 17.699 ATOM 186 2H2 DG3 6 -4.794 1.579 19.158 ATOM 187 N3 DG3 6 -2.635 1.924 18.186 ATOM 188 C4 DG3 6 -1.530 2.149 17.408 ATOM 189 C3* DG3 6 -0.152 3.136 21.445 ATOM 190 H3* DG3 6 -0.891 3.636 22.077 ATOM 191 C2* DG3 6 -0.239 3.622 20.002 ATOM 192 1H2* DG3 6 -1.277 3.835 19.745 ATOM 193 2H2* DG3 6 0.378 4.505 19.826 ATOM 194 O3* DG3 6 1.167 3.332 21.955 ATOM 195 H3T DG3 6 1.312 4.286 22.124 TER ATOM 196 H5T DG5 7 -9.931 2.691 22.155 ATOM 197 O5* DG5 7 -10.409 2.566 21.308 ATOM 198 C5* DG5 7 -11.397 3.587 21.162 ATOM 199 1H5* DG5 7 -10.914 4.566 21.181 ATOM 200 2H5* DG5 7 -12.087 3.541 22.007 ATOM 201 C4* DG5 7 -12.224 3.482 19.863 ATOM 202 H4* DG5 7 -12.988 4.262 19.894 ATOM 203 O4* DG5 7 -11.391 3.698 18.725 ATOM 204 C1* DG5 7 -11.387 2.537 17.905 ATOM 205 H1* DG5 7 -12.038 2.706 17.042 ATOM 206 N9 DG5 7 -10.009 2.256 17.437 ATOM 207 C8 DG5 7 -8.898 1.934 18.182 ATOM 208 H8 DG5 7 -8.933 1.858 19.263 ATOM 209 N7 DG5 7 -7.810 1.747 17.479 ATOM 210 C5 DG5 7 -8.240 1.956 16.161 ATOM 211 C6 DG5 7 -7.529 1.900 14.913 ATOM 212 O6 DG5 7 -6.337 1.658 14.724 ATOM 213 N1 DG5 7 -8.318 2.150 13.806 ATOM 214 H1 DG5 7 -7.866 2.131 12.905 ATOM 215 C2 DG5 7 -9.642 2.445 13.886 ATOM 216 N2 DG5 7 -10.298 2.640 12.774 ATOM 217 1H2 DG5 7 -9.859 2.540 11.865 ATOM 218 2H2 DG5 7 -11.284 2.827 12.848 ATOM 219 N3 DG5 7 -10.338 2.527 15.016 ATOM 220 C4 DG5 7 -9.582 2.266 16.127 ATOM 221 C3* DG5 7 -12.918 2.121 19.689 ATOM 222 H3* DG5 7 -12.975 1.598 20.646 ATOM 223 C2* DG5 7 -11.971 1.394 18.735 ATOM 224 1H2* DG5 7 -11.195 0.890 19.310 ATOM 225 2H2* DG5 7 -12.486 0.673 18.104 ATOM 226 O3* DG5 7 -14.225 2.314 19.151 ATOM 227 P DG3 8 -15.288 1.111 18.980 ATOM 228 O1P DG3 8 -16.649 1.704 18.986 ATOM 229 O2P DG3 8 -14.971 0.045 19.964 ATOM 230 O5* DG3 8 -14.982 0.540 17.504 ATOM 231 C5* DG3 8 -15.356 1.267 16.339 ATOM 232 1H5* DG3 8 -14.934 2.273 16.384 ATOM 233 2H5* DG3 8 -16.444 1.356 16.302 ATOM 234 C4* DG3 8 -14.882 0.598 15.040 ATOM 235 H4* DG3 8 -15.321 1.137 14.199 ATOM 236 O4* DG3 8 -13.462 0.664 14.934 ATOM 237 C1* DG3 8 -13.029 -0.552 14.353 ATOM 238 H1* DG3 8 -13.213 -0.527 13.275 ATOM 239 N9 DG3 8 -11.587 -0.788 14.595 ATOM 240 C8 DG3 8 -10.927 -0.945 15.790 ATOM 241 H8 DG3 8 -11.440 -0.903 16.743 ATOM 242 N7 DG3 8 -9.636 -1.127 15.672 ATOM 243 C5 DG3 8 -9.432 -1.114 14.285 ATOM 244 C6 DG3 8 -8.235 -1.259 13.500 ATOM 245 O6 DG3 8 -7.077 -1.414 13.888 ATOM 246 N1 DG3 8 -8.453 -1.196 12.137 ATOM 247 H1 DG3 8 -7.651 -1.321 11.538 ATOM 248 C2 DG3 8 -9.678 -1.014 11.581 ATOM 249 N2 DG3 8 -9.765 -0.999 10.278 ATOM 250 1H2 DG3 8 -8.945 -1.062 9.686 ATOM 251 2H2 DG3 8 -10.675 -0.842 9.879 ATOM 252 N3 DG3 8 -10.810 -0.868 12.265 ATOM 253 C4 DG3 8 -10.623 -0.921 13.620 ATOM 254 C3* DG3 8 -15.285 -0.889 14.935 ATOM 255 H3* DG3 8 -15.914 -1.190 15.778 ATOM 256 C2* DG3 8 -13.937 -1.606 14.982 ATOM 257 1H2* DG3 8 -13.654 -1.792 16.019 ATOM 258 2H2* DG3 8 -13.937 -2.534 14.408 ATOM 259 O3* DG3 8 -15.934 -1.164 13.695 ATOM 260 H3T DG3 8 -16.258 -2.088 13.695 TER ATOM 261 K+ K+ 9 -4.850 0.220 12.757 TER END REMARK AS GBopt geometry ATOM 1 H5T DG5 1 4.151 22.088 42.468 ATOM 2 O5* DG5 1 4.344 21.253 41.991 ATOM 3 C5* DG5 1 3.135 20.509 41.827 ATOM 4 1H5* DG5 1 2.415 21.108 41.264 ATOM 5 2H5* DG5 1 2.702 20.308 42.810 ATOM 6 C4* DG5 1 3.315 19.162 41.096 ATOM 7 H4* DG5 1 2.343 18.665 41.062 ATOM 8 O4* DG5 1 3.772 19.393 39.764 ATOM 9 C1* DG5 1 5.009 18.722 39.575 ATOM 10 H1* DG5 1 4.831 17.761 39.083 ATOM 11 N9 DG5 1 5.946 19.530 38.768 ATOM 12 C8 DG5 1 6.176 20.882 38.827 ATOM 13 H8 DG5 1 5.581 21.538 39.454 ATOM 14 N7 DG5 1 7.168 21.291 38.078 ATOM 15 C5 DG5 1 7.635 20.109 37.485 ATOM 16 C6 DG5 1 8.736 19.864 36.593 ATOM 17 O6 DG5 1 9.562 20.667 36.154 ATOM 18 N1 DG5 1 8.859 18.540 36.213 ATOM 19 H1 DG5 1 9.598 18.318 35.564 ATOM 20 C2 DG5 1 8.040 17.552 36.657 ATOM 21 N2 DG5 1 8.265 16.332 36.249 ATOM 22 1H2 DG5 1 9.014 16.109 35.603 ATOM 23 2H2 DG5 1 7.685 15.606 36.640 ATOM 24 N3 DG5 1 7.028 17.727 37.502 ATOM 25 C4 DG5 1 6.874 19.032 37.882 ATOM 26 C3* DG5 1 4.325 18.225 41.785 ATOM 27 H3* DG5 1 4.472 18.516 42.828 ATOM 28 C2* DG5 1 5.586 18.467 40.964 ATOM 29 1H2* DG5 1 6.107 19.350 41.337 ATOM 30 2H2* DG5 1 6.256 17.611 40.965 ATOM 31 O3* DG5 1 3.888 16.870 41.697 ATOM 32 P DG3 2 4.554 15.682 42.568 ATOM 33 O1P DG3 2 3.474 15.076 43.383 ATOM 34 O2P DG3 2 5.769 16.185 43.256 ATOM 35 O5* DG3 2 5.006 14.585 41.473 ATOM 36 C5* DG3 2 6.003 14.856 40.495 ATOM 37 1H5* DG3 2 6.899 15.251 40.978 ATOM 38 2H5* DG3 2 5.629 15.601 39.791 ATOM 39 C4* DG3 2 6.379 13.586 39.718 ATOM 40 H4* DG3 2 5.476 13.164 39.275 ATOM 41 O4* DG3 2 7.310 13.936 38.695 ATOM 42 C1* DG3 2 8.528 13.234 38.913 ATOM 43 H1* DG3 2 8.509 12.316 38.319 ATOM 44 N9 DG3 2 9.716 14.042 38.532 ATOM 45 C8 DG3 2 10.766 13.656 37.733 ATOM 46 H8 DG3 2 10.851 12.652 37.332 ATOM 47 N7 DG3 2 11.627 14.606 37.474 ATOM 48 C5 DG3 2 11.118 15.704 38.180 ATOM 49 C6 DG3 2 11.584 17.061 38.279 ATOM 50 O6 DG3 2 12.550 17.585 37.723 ATOM 51 N1 DG3 2 10.816 17.857 39.105 ATOM 52 H1 DG3 2 11.117 18.811 39.232 ATOM 53 C2 DG3 2 9.732 17.404 39.782 ATOM 54 N2 DG3 2 9.098 18.244 40.555 ATOM 55 1H2 DG3 2 9.358 19.223 40.612 ATOM 56 2H2 DG3 2 8.312 17.888 41.069 ATOM 57 N3 DG3 2 9.257 16.165 39.714 ATOM 58 C4 DG3 2 9.983 15.355 38.879 ATOM 59 C3* DG3 2 7.057 12.534 40.617 ATOM 60 H3* DG3 2 6.784 12.675 41.666 ATOM 61 C2* DG3 2 8.533 12.841 40.391 ATOM 62 1H2* DG3 2 8.840 13.681 41.016 ATOM 63 2H2* DG3 2 9.170 11.976 40.577 ATOM 64 O3* DG3 2 6.761 11.204 40.191 ATOM 65 H3T DG3 2 7.129 10.567 40.838 TER ATOM 66 H5T DG5 3 18.320 30.893 37.618 ATOM 67 O5* DG5 3 18.400 30.017 37.187 ATOM 68 C5* DG5 3 19.717 29.500 37.386 ATOM 69 1H5* DG5 3 19.928 29.442 38.456 ATOM 70 2H5* DG5 3 20.442 30.184 36.940 ATOM 71 C4* DG5 3 19.935 28.101 36.775 ATOM 72 H4* DG5 3 20.985 27.836 36.914 ATOM 73 O4* DG5 3 19.120 27.130 37.436 ATOM 74 C1* DG5 3 18.541 26.325 36.423 ATOM 75 H1* DG5 3 19.287 25.607 36.069 ATOM 76 N9 DG5 3 17.349 25.573 36.869 ATOM 77 C8 DG5 3 16.237 26.013 37.547 ATOM 78 H8 DG5 3 16.130 27.042 37.872 ATOM 79 N7 DG5 3 15.345 25.079 37.773 ATOM 80 C5 DG5 3 15.906 23.938 37.179 ATOM 81 C6 DG5 3 15.429 22.585 37.063 ATOM 82 O6 DG5 3 14.375 22.102 37.480 ATOM 83 N1 DG5 3 16.291 21.744 36.383 ATOM 84 H1 DG5 3 16.026 20.773 36.312 ATOM 85 C2 DG5 3 17.475 22.154 35.855 ATOM 86 N2 DG5 3 18.190 21.289 35.189 ATOM 87 1H2 DG5 3 17.880 20.336 35.039 ATOM 88 2H2 DG5 3 19.022 21.635 34.740 ATOM 89 N3 DG5 3 17.961 23.387 35.947 ATOM 90 C4 DG5 3 17.129 24.238 36.622 ATOM 91 C3* DG5 3 19.608 28.025 35.267 ATOM 92 H3* DG5 3 19.533 29.021 34.825 ATOM 93 C2* DG5 3 18.255 27.313 35.300 ATOM 94 1H2* DG5 3 17.462 28.006 35.586 ATOM 95 2H2* DG5 3 18.004 26.819 34.367 ATOM 96 O3* DG5 3 20.607 27.231 34.622 ATOM 97 P DG3 4 20.849 27.222 33.024 ATOM 98 O1P DG3 4 22.059 26.406 32.763 ATOM 99 O2P DG3 4 20.826 28.627 32.547 ATOM 100 O5* DG3 4 19.573 26.464 32.388 ATOM 101 C5* DG3 4 19.245 25.111 32.696 ATOM 102 1H5* DG3 4 18.182 24.984 32.504 ATOM 103 2H5* DG3 4 19.413 24.922 33.757 ATOM 104 C4* DG3 4 20.001 24.046 31.882 ATOM 105 H4* DG3 4 21.066 24.106 32.107 ATOM 106 O4* DG3 4 19.485 22.771 32.269 ATOM 107 C1* DG3 4 18.818 22.168 31.164 ATOM 108 H1* DG3 4 19.503 21.450 30.705 ATOM 109 N9 DG3 4 17.566 21.463 31.557 ATOM 110 C8 DG3 4 17.203 20.173 31.245 ATOM 111 H8 DG3 4 17.838 19.518 30.657 ATOM 112 N7 DG3 4 16.046 19.801 31.730 ATOM 113 C5 DG3 4 15.597 20.942 32.409 ATOM 114 C6 DG3 4 14.397 21.184 33.168 ATOM 115 O6 DG3 4 13.486 20.401 33.439 ATOM 116 N1 DG3 4 14.288 22.474 33.650 ATOM 117 H1 DG3 4 13.456 22.704 34.171 ATOM 118 C2 DG3 4 15.222 23.431 33.434 ATOM 119 N2 DG3 4 15.010 24.624 33.922 ATOM 120 1H2 DG3 4 14.163 24.858 34.428 ATOM 121 2H2 DG3 4 15.707 25.324 33.738 ATOM 122 N3 DG3 4 16.353 23.247 32.763 ATOM 123 C4 DG3 4 16.499 21.976 32.274 ATOM 124 C3* DG3 4 19.774 24.183 30.366 ATOM 125 H3* DG3 4 19.551 25.218 30.093 ATOM 126 C2* DG3 4 18.562 23.285 30.149 ATOM 127 1H2* DG3 4 17.650 23.833 30.391 ATOM 128 2H2* DG3 4 18.509 22.899 29.131 ATOM 129 O3* DG3 4 20.887 23.692 29.617 ATOM 130 H3T DG3 4 20.747 23.881 28.666 TER ATOM 131 H5T DG5 5 20.728 18.105 29.995 ATOM 132 O5* DG5 5 20.108 17.447 30.372 ATOM 133 C5* DG5 5 20.733 16.161 30.388 ATOM 134 1H5* DG5 5 21.644 16.208 30.988 ATOM 135 2H5* DG5 5 21.020 15.889 29.370 ATOM 136 C4* DG5 5 19.844 15.032 30.954 ATOM 137 H4* DG5 5 20.402 14.096 30.880 ATOM 138 O4* DG5 5 19.544 15.294 32.324 ATOM 139 C1* DG5 5 18.136 15.372 32.485 ATOM 140 H1* DG5 5 17.757 14.414 32.853 ATOM 141 N9 DG5 5 17.757 16.450 33.422 ATOM 142 C8 DG5 5 18.290 17.712 33.531 ATOM 143 H8 DG5 5 19.158 18.019 32.957 ATOM 144 N7 DG5 5 17.656 18.491 34.369 ATOM 145 C5 DG5 5 16.614 17.681 34.842 ATOM 146 C6 DG5 5 15.535 17.954 35.751 ATOM 147 O6 DG5 5 15.260 19.013 36.319 ATOM 148 N1 DG5 5 14.712 16.867 35.980 ATOM 149 H1 DG5 5 13.956 16.996 36.635 ATOM 150 C2 DG5 5 14.883 15.657 35.386 ATOM 151 N2 DG5 5 14.030 14.707 35.660 ATOM 152 1H2 DG5 5 13.264 14.841 36.311 ATOM 153 2H2 DG5 5 14.143 13.837 35.166 ATOM 154 N3 DG5 5 15.849 15.366 34.520 ATOM 155 C4 DG5 5 16.688 16.422 34.287 ATOM 156 C3* DG5 5 18.510 14.873 30.201 ATOM 157 H3* DG5 5 18.570 15.329 29.211 ATOM 158 C2* DG5 5 17.549 15.638 31.102 ATOM 159 1H2* DG5 5 17.584 16.702 30.862 ATOM 160 2H2* DG5 5 16.528 15.273 31.028 ATOM 161 O3* DG5 5 18.156 13.495 30.099 ATOM 162 P DG3 6 16.987 12.967 29.115 ATOM 163 O1P DG3 6 17.604 11.996 28.179 ATOM 164 O2P DG3 6 16.245 14.123 28.554 ATOM 165 O5* DG3 6 15.990 12.142 30.079 ATOM 166 C5* DG3 6 15.264 12.767 31.131 ATOM 167 1H5* DG3 6 14.729 13.637 30.746 ATOM 168 2H5* DG3 6 15.957 13.098 31.905 ATOM 169 C4* DG3 6 14.248 11.800 31.757 ATOM 170 H4* DG3 6 14.775 10.907 32.096 ATOM 171 O4* DG3 6 13.623 12.450 32.862 ATOM 172 C1* DG3 6 12.224 12.546 32.618 ATOM 173 H1* DG3 6 11.731 11.692 33.090 ATOM 174 N9 DG3 6 11.649 13.806 33.155 ATOM 175 C8 DG3 6 10.540 13.942 33.957 ATOM 176 H8 DG3 6 9.921 13.097 34.238 ATOM 177 N7 DG3 6 10.320 15.162 34.375 ATOM 178 C5 DG3 6 11.354 15.899 33.780 ATOM 179 C6 DG3 6 11.693 17.293 33.869 ATOM 180 O6 DG3 6 11.150 18.176 34.535 ATOM 181 N1 DG3 6 12.783 17.653 33.104 ATOM 182 H1 DG3 6 13.044 18.627 33.107 ATOM 183 C2 DG3 6 13.467 16.784 32.320 ATOM 184 N2 DG3 6 14.463 17.248 31.615 ATOM 185 1H2 DG3 6 14.771 18.211 31.689 ATOM 186 2H2 DG3 6 14.943 16.597 31.019 ATOM 187 N3 DG3 6 13.199 15.486 32.213 ATOM 188 C4 DG3 6 12.137 15.090 32.984 ATOM 189 C3* DG3 6 13.136 11.403 30.767 ATOM 190 H3* DG3 6 13.469 11.515 29.732 ATOM 191 C2* DG3 6 12.048 12.416 31.104 ATOM 192 1H2* DG3 6 12.253 13.364 30.605 ATOM 193 2H2* DG3 6 11.051 12.057 30.842 ATOM 194 O3* DG3 6 12.664 10.077 31.005 ATOM 195 H3T DG3 6 12.029 9.827 30.303 TER ATOM 196 H5T DG5 7 12.130 33.701 36.654 ATOM 197 O5* DG5 7 11.448 33.086 36.998 ATOM 198 C5* DG5 7 11.531 31.840 36.310 ATOM 199 1H5* DG5 7 12.517 31.398 36.466 ATOM 200 2H5* DG5 7 11.396 32.007 35.239 ATOM 201 C4* DG5 7 10.456 30.847 36.785 ATOM 202 H4* DG5 7 9.472 31.289 36.618 ATOM 203 O4* DG5 7 10.588 29.645 36.022 ATOM 204 C1* DG5 7 10.653 28.569 36.942 ATOM 205 H1* DG5 7 9.637 28.312 37.255 ATOM 206 N9 DG5 7 11.285 27.351 36.390 ATOM 207 C8 DG5 7 12.486 27.201 35.739 ATOM 208 H8 DG5 7 13.136 28.042 35.526 ATOM 209 N7 DG5 7 12.756 25.967 35.390 ATOM 210 C5 DG5 7 11.652 25.243 35.866 ATOM 211 C6 DG5 7 11.334 23.839 35.818 ATOM 212 O6 DG5 7 11.988 22.919 35.326 ATOM 213 N1 DG5 7 10.131 23.517 36.420 ATOM 214 H1 DG5 7 9.839 22.553 36.376 ATOM 215 C2 DG5 7 9.325 24.434 37.018 ATOM 216 N2 DG5 7 8.235 24.016 37.601 ATOM 217 1H2 DG5 7 7.987 23.034 37.636 ATOM 218 2H2 DG5 7 7.701 24.699 38.113 ATOM 219 N3 DG5 7 9.571 25.739 37.076 ATOM 220 C4 DG5 7 10.753 26.085 36.481 ATOM 221 C3* DG5 7 10.596 30.458 38.273 ATOM 222 H3* DG5 7 11.146 31.216 38.835 ATOM 223 C2* DG5 7 11.388 29.157 38.141 ATOM 224 1H2* DG5 7 12.432 29.361 37.898 ATOM 225 2H2* DG5 7 11.321 28.522 39.020 ATOM 226 O3* DG5 7 9.294 30.236 38.823 ATOM 227 P DG3 8 8.994 30.172 40.410 ATOM 228 O1P DG3 8 7.524 30.077 40.580 ATOM 229 O2P DG3 8 9.712 31.294 41.063 ATOM 230 O5* DG3 8 9.659 28.794 40.929 ATOM 231 C5* DG3 8 9.248 27.511 40.460 ATOM 232 1H5* DG3 8 10.079 26.827 40.616 ATOM 233 2H5* DG3 8 9.053 27.555 39.388 ATOM 234 C4* DG3 8 8.013 26.920 41.160 ATOM 235 H4* DG3 8 7.145 27.549 40.957 ATOM 236 O4* DG3 8 7.809 25.610 40.629 ATOM 237 C1* DG3 8 8.006 24.641 41.654 ATOM 238 H1* DG3 8 7.025 24.350 42.039 ATOM 239 N9 DG3 8 8.720 23.426 41.174 ATOM 240 C8 DG3 8 8.335 22.114 41.334 ATOM 241 H8 DG3 8 7.424 21.838 41.853 ATOM 242 N7 DG3 8 9.146 21.240 40.794 ATOM 243 C5 DG3 8 10.160 22.035 40.242 ATOM 244 C6 DG3 8 11.341 21.683 39.498 ATOM 245 O6 DG3 8 11.715 20.570 39.127 ATOM 246 N1 DG3 8 12.134 22.763 39.161 ATOM 247 H1 DG3 8 12.984 22.571 38.653 ATOM 248 C2 DG3 8 11.836 24.041 39.498 ATOM 249 N2 DG3 8 12.666 24.984 39.142 ATOM 250 1H2 DG3 8 13.530 24.786 38.649 ATOM 251 2H2 DG3 8 12.435 25.924 39.414 ATOM 252 N3 DG3 8 10.748 24.413 40.161 ATOM 253 C4 DG3 8 9.932 23.368 40.506 ATOM 254 C3* DG3 8 8.205 26.766 42.680 ATOM 255 H3* DG3 8 8.922 27.497 43.062 ATOM 256 C2* DG3 8 8.760 25.350 42.782 ATOM 257 1H2* DG3 8 9.834 25.361 42.590 ATOM 258 2H2* DG3 8 8.556 24.894 43.752 ATOM 259 O3* DG3 8 6.967 26.858 43.384 ATOM 260 H3T DG3 8 7.139 26.849 44.348 TER ATOM 261 K+ K+ 9 12.504 20.164 36.262 TER END REMARK SA-aaaa GBopt geometry ATOM 1 H5T DG5 1 30.071 18.953 33.795 ATOM 2 O5* DG5 1 29.745 19.831 34.085 ATOM 3 C5* DG5 1 30.239 20.841 33.204 ATOM 4 1H5* DG5 1 29.933 20.616 32.180 ATOM 5 2H5* DG5 1 31.331 20.839 33.234 ATOM 6 C4* DG5 1 29.754 22.263 33.552 ATOM 7 H4* DG5 1 30.286 22.962 32.903 ATOM 8 O4* DG5 1 28.352 22.408 33.315 ATOM 9 C1* DG5 1 27.830 23.215 34.359 ATOM 10 H1* DG5 1 28.090 24.261 34.172 ATOM 11 N9 DG5 1 26.357 23.107 34.531 ATOM 12 C8 DG5 1 25.466 24.144 34.676 ATOM 13 H8 DG5 1 25.780 25.182 34.673 ATOM 14 N7 DG5 1 24.219 23.773 34.806 ATOM 15 C5 DG5 1 24.290 22.376 34.767 ATOM 16 C6 DG5 1 23.258 21.380 34.871 ATOM 17 O6 DG5 1 22.045 21.547 35.009 ATOM 18 N1 DG5 1 23.726 20.082 34.812 ATOM 19 H1 DG5 1 23.041 19.343 34.849 ATOM 20 C2 DG5 1 25.039 19.770 34.664 ATOM 21 N2 DG5 1 25.372 18.508 34.605 ATOM 22 1H2 DG5 1 24.687 17.765 34.689 ATOM 23 2H2 DG5 1 26.350 18.297 34.496 ATOM 24 N3 DG5 1 26.024 20.656 34.556 ATOM 25 C4 DG5 1 25.594 21.955 34.614 ATOM 26 C3* DG5 1 30.022 22.668 35.016 ATOM 27 H3* DG5 1 30.609 21.906 35.533 ATOM 28 C2* DG5 1 28.604 22.742 35.582 ATOM 29 1H2* DG5 1 28.274 21.747 35.884 ATOM 30 2H2* DG5 1 28.511 23.438 36.410 ATOM 31 O3* DG5 1 30.690 23.930 35.041 ATOM 32 P DG3 2 31.280 24.587 36.394 ATOM 33 O1P DG3 2 32.248 25.641 36.000 ATOM 34 O2P DG3 2 31.737 23.498 37.293 ATOM 35 O5* DG3 2 30.004 25.298 37.074 ATOM 36 C5* DG3 2 29.397 26.448 36.494 ATOM 37 1H5* DG3 2 29.205 26.267 35.435 ATOM 38 2H5* DG3 2 30.078 27.297 36.576 ATOM 39 C4* DG3 2 28.066 26.815 37.170 ATOM 40 H4* DG3 2 27.717 27.759 36.748 ATOM 41 O4* DG3 2 27.088 25.807 36.919 ATOM 42 C1* DG3 2 26.345 25.630 38.112 ATOM 43 H1* DG3 2 25.609 26.435 38.203 ATOM 44 N9 DG3 2 25.641 24.326 38.138 ATOM 45 C8 DG3 2 26.169 23.058 38.209 ATOM 46 H8 DG3 2 27.237 22.876 38.236 ATOM 47 N7 DG3 2 25.277 22.101 38.228 ATOM 48 C5 DG3 2 24.059 22.794 38.197 ATOM 49 C6 DG3 2 22.701 22.322 38.219 ATOM 50 O6 DG3 2 22.295 21.159 38.254 ATOM 51 N1 DG3 2 21.759 23.332 38.195 ATOM 52 H1 DG3 2 20.790 23.059 38.251 ATOM 53 C2 DG3 2 22.078 24.652 38.153 ATOM 54 N2 DG3 2 21.102 25.520 38.159 ATOM 55 1H2 DG3 2 20.129 25.236 38.189 ATOM 56 2H2 DG3 2 21.350 26.495 38.127 ATOM 57 N3 DG3 2 23.318 25.136 38.132 ATOM 58 C4 DG3 2 24.273 24.154 38.152 ATOM 59 C3* DG3 2 28.188 26.974 38.700 ATOM 60 H3* DG3 2 29.230 26.906 39.024 ATOM 61 C2* DG3 2 27.379 25.789 39.224 ATOM 62 1H2* DG3 2 28.020 24.909 39.288 ATOM 63 2H2* DG3 2 26.910 25.997 40.186 ATOM 64 O3* DG3 2 27.597 28.194 39.144 ATOM 65 H3T DG3 2 27.769 28.310 40.101 TER ATOM 66 H5T DG5 3 21.256 30.071 33.795 ATOM 67 O5* DG5 3 20.378 29.745 34.085 ATOM 68 C5* DG5 3 19.368 30.239 33.204 ATOM 69 1H5* DG5 3 19.593 29.933 32.180 ATOM 70 2H5* DG5 3 19.370 31.331 33.234 ATOM 71 C4* DG5 3 17.946 29.754 33.552 ATOM 72 H4* DG5 3 17.247 30.286 32.903 ATOM 73 O4* DG5 3 17.801 28.352 33.315 ATOM 74 C1* DG5 3 16.994 27.830 34.359 ATOM 75 H1* DG5 3 15.948 28.090 34.172 ATOM 76 N9 DG5 3 17.102 26.357 34.531 ATOM 77 C8 DG5 3 16.065 25.466 34.676 ATOM 78 H8 DG5 3 15.027 25.780 34.673 ATOM 79 N7 DG5 3 16.436 24.219 34.806 ATOM 80 C5 DG5 3 17.833 24.290 34.767 ATOM 81 C6 DG5 3 18.829 23.258 34.871 ATOM 82 O6 DG5 3 18.662 22.045 35.009 ATOM 83 N1 DG5 3 20.127 23.726 34.812 ATOM 84 H1 DG5 3 20.866 23.041 34.849 ATOM 85 C2 DG5 3 20.439 25.039 34.664 ATOM 86 N2 DG5 3 21.701 25.372 34.605 ATOM 87 1H2 DG5 3 22.444 24.687 34.689 ATOM 88 2H2 DG5 3 21.912 26.350 34.496 ATOM 89 N3 DG5 3 19.553 26.024 34.556 ATOM 90 C4 DG5 3 18.254 25.594 34.614 ATOM 91 C3* DG5 3 17.541 30.022 35.016 ATOM 92 H3* DG5 3 18.303 30.609 35.533 ATOM 93 C2* DG5 3 17.467 28.604 35.582 ATOM 94 1H2* DG5 3 18.462 28.274 35.884 ATOM 95 2H2* DG5 3 16.771 28.511 36.410 ATOM 96 O3* DG5 3 16.279 30.690 35.041 ATOM 97 P DG3 4 15.622 31.280 36.394 ATOM 98 O1P DG3 4 14.568 32.248 36.000 ATOM 99 O2P DG3 4 16.711 31.737 37.293 ATOM 100 O5* DG3 4 14.911 30.004 37.074 ATOM 101 C5* DG3 4 13.761 29.397 36.494 ATOM 102 1H5* DG3 4 13.942 29.205 35.435 ATOM 103 2H5* DG3 4 12.912 30.078 36.576 ATOM 104 C4* DG3 4 13.394 28.066 37.170 ATOM 105 H4* DG3 4 12.450 27.717 36.748 ATOM 106 O4* DG3 4 14.402 27.088 36.919 ATOM 107 C1* DG3 4 14.579 26.345 38.112 ATOM 108 H1* DG3 4 13.774 25.609 38.203 ATOM 109 N9 DG3 4 15.883 25.641 38.138 ATOM 110 C8 DG3 4 17.151 26.169 38.209 ATOM 111 H8 DG3 4 17.333 27.237 38.236 ATOM 112 N7 DG3 4 18.108 25.277 38.228 ATOM 113 C5 DG3 4 17.415 24.059 38.197 ATOM 114 C6 DG3 4 17.887 22.701 38.219 ATOM 115 O6 DG3 4 19.050 22.295 38.254 ATOM 116 N1 DG3 4 16.877 21.759 38.195 ATOM 117 H1 DG3 4 17.150 20.790 38.251 ATOM 118 C2 DG3 4 15.557 22.078 38.153 ATOM 119 N2 DG3 4 14.689 21.102 38.159 ATOM 120 1H2 DG3 4 14.973 20.129 38.189 ATOM 121 2H2 DG3 4 13.714 21.350 38.127 ATOM 122 N3 DG3 4 15.073 23.318 38.132 ATOM 123 C4 DG3 4 16.055 24.273 38.152 ATOM 124 C3* DG3 4 13.235 28.188 38.700 ATOM 125 H3* DG3 4 13.303 29.230 39.024 ATOM 126 C2* DG3 4 14.420 27.379 39.224 ATOM 127 1H2* DG3 4 15.300 28.020 39.288 ATOM 128 2H2* DG3 4 14.212 26.910 40.186 ATOM 129 O3* DG3 4 12.015 27.597 39.144 ATOM 130 H3T DG3 4 11.899 27.769 40.101 TER ATOM 131 H5T DG5 5 10.138 21.256 33.795 ATOM 132 O5* DG5 5 10.464 20.378 34.085 ATOM 133 C5* DG5 5 9.970 19.368 33.204 ATOM 134 1H5* DG5 5 10.276 19.593 32.180 ATOM 135 2H5* DG5 5 8.878 19.370 33.234 ATOM 136 C4* DG5 5 10.455 17.946 33.552 ATOM 137 H4* DG5 5 9.923 17.247 32.903 ATOM 138 O4* DG5 5 11.857 17.801 33.315 ATOM 139 C1* DG5 5 12.379 16.994 34.359 ATOM 140 H1* DG5 5 12.119 15.948 34.172 ATOM 141 N9 DG5 5 13.852 17.102 34.531 ATOM 142 C8 DG5 5 14.743 16.065 34.676 ATOM 143 H8 DG5 5 14.429 15.027 34.673 ATOM 144 N7 DG5 5 15.990 16.436 34.806 ATOM 145 C5 DG5 5 15.919 17.833 34.767 ATOM 146 C6 DG5 5 16.951 18.829 34.871 ATOM 147 O6 DG5 5 18.164 18.662 35.009 ATOM 148 N1 DG5 5 16.483 20.127 34.812 ATOM 149 H1 DG5 5 17.168 20.866 34.849 ATOM 150 C2 DG5 5 15.170 20.439 34.664 ATOM 151 N2 DG5 5 14.837 21.701 34.605 ATOM 152 1H2 DG5 5 15.522 22.444 34.689 ATOM 153 2H2 DG5 5 13.859 21.912 34.496 ATOM 154 N3 DG5 5 14.185 19.553 34.556 ATOM 155 C4 DG5 5 14.615 18.254 34.614 ATOM 156 C3* DG5 5 10.187 17.541 35.016 ATOM 157 H3* DG5 5 9.600 18.303 35.533 ATOM 158 C2* DG5 5 11.605 17.467 35.582 ATOM 159 1H2* DG5 5 11.935 18.462 35.884 ATOM 160 2H2* DG5 5 11.698 16.771 36.410 ATOM 161 O3* DG5 5 9.519 16.279 35.041 ATOM 162 P DG3 6 8.929 15.622 36.394 ATOM 163 O1P DG3 6 7.961 14.568 36.000 ATOM 164 O2P DG3 6 8.472 16.711 37.293 ATOM 165 O5* DG3 6 10.205 14.911 37.074 ATOM 166 C5* DG3 6 10.812 13.761 36.494 ATOM 167 1H5* DG3 6 11.004 13.942 35.435 ATOM 168 2H5* DG3 6 10.131 12.912 36.576 ATOM 169 C4* DG3 6 12.143 13.394 37.170 ATOM 170 H4* DG3 6 12.492 12.450 36.748 ATOM 171 O4* DG3 6 13.121 14.402 36.919 ATOM 172 C1* DG3 6 13.864 14.579 38.112 ATOM 173 H1* DG3 6 14.600 13.774 38.203 ATOM 174 N9 DG3 6 14.568 15.883 38.138 ATOM 175 C8 DG3 6 14.040 17.151 38.209 ATOM 176 H8 DG3 6 12.972 17.333 38.236 ATOM 177 N7 DG3 6 14.932 18.108 38.228 ATOM 178 C5 DG3 6 16.150 17.415 38.197 ATOM 179 C6 DG3 6 17.508 17.887 38.219 ATOM 180 O6 DG3 6 17.914 19.050 38.254 ATOM 181 N1 DG3 6 18.450 16.877 38.195 ATOM 182 H1 DG3 6 19.419 17.150 38.251 ATOM 183 C2 DG3 6 18.131 15.557 38.153 ATOM 184 N2 DG3 6 19.107 14.689 38.159 ATOM 185 1H2 DG3 6 20.080 14.973 38.189 ATOM 186 2H2 DG3 6 18.859 13.714 38.127 ATOM 187 N3 DG3 6 16.891 15.073 38.132 ATOM 188 C4 DG3 6 15.936 16.055 38.152 ATOM 189 C3* DG3 6 12.021 13.235 38.700 ATOM 190 H3* DG3 6 10.979 13.303 39.024 ATOM 191 C2* DG3 6 12.830 14.420 39.224 ATOM 192 1H2* DG3 6 12.189 15.300 39.288 ATOM 193 2H2* DG3 6 13.299 14.212 40.186 ATOM 194 O3* DG3 6 12.612 12.015 39.144 ATOM 195 H3T DG3 6 12.440 11.899 40.101 TER ATOM 196 H5T DG5 7 18.953 10.138 33.795 ATOM 197 O5* DG5 7 19.831 10.464 34.085 ATOM 198 C5* DG5 7 20.841 9.970 33.204 ATOM 199 1H5* DG5 7 20.616 10.276 32.180 ATOM 200 2H5* DG5 7 20.839 8.878 33.234 ATOM 201 C4* DG5 7 22.263 10.455 33.552 ATOM 202 H4* DG5 7 22.962 9.923 32.903 ATOM 203 O4* DG5 7 22.408 11.857 33.315 ATOM 204 C1* DG5 7 23.215 12.379 34.359 ATOM 205 H1* DG5 7 24.261 12.119 34.172 ATOM 206 N9 DG5 7 23.107 13.852 34.531 ATOM 207 C8 DG5 7 24.144 14.743 34.676 ATOM 208 H8 DG5 7 25.182 14.429 34.673 ATOM 209 N7 DG5 7 23.773 15.990 34.806 ATOM 210 C5 DG5 7 22.376 15.919 34.767 ATOM 211 C6 DG5 7 21.380 16.951 34.871 ATOM 212 O6 DG5 7 21.547 18.164 35.009 ATOM 213 N1 DG5 7 20.082 16.483 34.812 ATOM 214 H1 DG5 7 19.343 17.168 34.849 ATOM 215 C2 DG5 7 19.770 15.170 34.664 ATOM 216 N2 DG5 7 18.508 14.837 34.605 ATOM 217 1H2 DG5 7 17.765 15.522 34.689 ATOM 218 2H2 DG5 7 18.297 13.859 34.496 ATOM 219 N3 DG5 7 20.656 14.185 34.556 ATOM 220 C4 DG5 7 21.955 14.615 34.614 ATOM 221 C3* DG5 7 22.668 10.187 35.016 ATOM 222 H3* DG5 7 21.906 9.600 35.533 ATOM 223 C2* DG5 7 22.742 11.605 35.582 ATOM 224 1H2* DG5 7 21.747 11.935 35.884 ATOM 225 2H2* DG5 7 23.438 11.698 36.410 ATOM 226 O3* DG5 7 23.930 9.519 35.041 ATOM 227 P DG3 8 24.587 8.929 36.394 ATOM 228 O1P DG3 8 25.641 7.961 36.000 ATOM 229 O2P DG3 8 23.498 8.472 37.293 ATOM 230 O5* DG3 8 25.298 10.205 37.074 ATOM 231 C5* DG3 8 26.448 10.812 36.494 ATOM 232 1H5* DG3 8 26.267 11.004 35.435 ATOM 233 2H5* DG3 8 27.297 10.131 36.576 ATOM 234 C4* DG3 8 26.815 12.143 37.170 ATOM 235 H4* DG3 8 27.759 12.492 36.748 ATOM 236 O4* DG3 8 25.807 13.121 36.919 ATOM 237 C1* DG3 8 25.630 13.864 38.112 ATOM 238 H1* DG3 8 26.435 14.600 38.203 ATOM 239 N9 DG3 8 24.326 14.568 38.138 ATOM 240 C8 DG3 8 23.058 14.040 38.209 ATOM 241 H8 DG3 8 22.876 12.972 38.236 ATOM 242 N7 DG3 8 22.101 14.932 38.228 ATOM 243 C5 DG3 8 22.794 16.150 38.197 ATOM 244 C6 DG3 8 22.322 17.508 38.219 ATOM 245 O6 DG3 8 21.159 17.914 38.254 ATOM 246 N1 DG3 8 23.332 18.450 38.195 ATOM 247 H1 DG3 8 23.059 19.419 38.251 ATOM 248 C2 DG3 8 24.652 18.131 38.153 ATOM 249 N2 DG3 8 25.520 19.107 38.159 ATOM 250 1H2 DG3 8 25.236 20.080 38.189 ATOM 251 2H2 DG3 8 26.495 18.859 38.127 ATOM 252 N3 DG3 8 25.136 16.891 38.132 ATOM 253 C4 DG3 8 24.154 15.936 38.152 ATOM 254 C3* DG3 8 26.974 12.021 38.700 ATOM 255 H3* DG3 8 26.906 10.979 39.024 ATOM 256 C2* DG3 8 25.789 12.830 39.224 ATOM 257 1H2* DG3 8 24.909 12.189 39.288 ATOM 258 2H2* DG3 8 25.997 13.299 40.186 ATOM 259 O3* DG3 8 28.194 12.612 39.144 ATOM 260 H3T DG3 8 28.310 12.440 40.101 TER ATOM 261 K+ K+ 9 20.105 20.104 36.631 TER END Geometries including four water molecules REMARK AA QM optimized geometry ATOM 1 H5T DG5 1 -9.208 2.904 3.067 ATOM 2 O5* DG5 1 -9.151 2.400 2.239 ATOM 3 C5* DG5 1 -10.161 2.907 1.345 ATOM 4 1H5* DG5 1 -10.049 3.990 1.210 ATOM 5 2H5* DG5 1 -11.165 2.701 1.742 ATOM 6 C4* DG5 1 -10.036 2.229 -0.008 ATOM 7 H4* DG5 1 -10.894 2.527 -0.617 ATOM 8 O4* DG5 1 -8.836 2.679 -0.713 ATOM 9 C1* DG5 1 -7.889 1.605 -0.815 ATOM 10 H1* DG5 1 -7.779 1.314 -1.864 ATOM 11 N9 DG5 1 -6.570 2.068 -0.390 ATOM 12 C8 DG5 1 -6.211 2.459 0.894 ATOM 13 H8 DG5 1 -6.955 2.551 1.674 ATOM 14 N7 DG5 1 -4.922 2.703 1.000 ATOM 15 C5 DG5 1 -4.400 2.457 -0.262 ATOM 16 C6 DG5 1 -3.057 2.454 -0.713 ATOM 17 O6 DG5 1 -2.021 2.687 -0.048 ATOM 18 N1 DG5 1 -2.957 2.129 -2.077 ATOM 19 H1 DG5 1 -1.989 2.115 -2.464 ATOM 20 C2 DG5 1 -4.023 1.820 -2.898 ATOM 21 N2 DG5 1 -3.780 1.572 -4.190 ATOM 22 1H2 DG5 1 -2.828 1.474 -4.597 ATOM 23 2H2 DG5 1 -4.591 1.323 -4.758 ATOM 24 N3 DG5 1 -5.290 1.774 -2.450 ATOM 25 C4 DG5 1 -5.413 2.076 -1.145 ATOM 26 C3* DG5 1 -9.932 0.700 0.046 ATOM 27 H3* DG5 1 -10.419 0.278 0.928 ATOM 28 C2* DG5 1 -8.426 0.470 0.057 ATOM 29 1H2* DG5 1 -8.072 0.593 1.082 ATOM 30 2H2* DG5 1 -8.155 -0.518 -0.305 ATOM 31 O3* DG5 1 -10.582 0.196 -1.149 ATOM 32 P DG3 2 -10.504 -1.435 -1.524 ATOM 33 O1P DG3 2 -11.813 -1.743 -2.240 ATOM 34 O2P DG3 2 -9.992 -2.226 -0.330 ATOM 35 O5* DG3 2 -9.252 -1.467 -2.633 ATOM 36 C5* DG3 2 -9.519 -1.018 -3.982 ATOM 37 1H5* DG3 2 -9.261 0.042 -4.069 ATOM 38 2H5* DG3 2 -10.582 -1.152 -4.209 ATOM 39 C4* DG3 2 -8.704 -1.828 -4.974 ATOM 40 H4* DG3 2 -9.022 -1.552 -5.984 ATOM 41 O4* DG3 2 -7.279 -1.506 -4.883 ATOM 42 C1* DG3 2 -6.534 -2.614 -4.331 ATOM 43 H1* DG3 2 -5.843 -2.979 -5.093 ATOM 44 N9 DG3 2 -5.696 -2.139 -3.235 ATOM 45 C8 DG3 2 -6.111 -1.737 -1.973 ATOM 46 H8 DG3 2 -7.158 -1.748 -1.707 ATOM 47 N7 DG3 2 -5.109 -1.340 -1.216 ATOM 48 C5 DG3 2 -3.975 -1.482 -2.008 ATOM 49 C6 DG3 2 -2.609 -1.228 -1.724 ATOM 50 O6 DG3 2 -2.105 -0.791 -0.663 ATOM 51 N1 DG3 2 -1.779 -1.531 -2.820 ATOM 52 H1 DG3 2 -0.759 -1.432 -2.647 ATOM 53 C2 DG3 2 -2.218 -2.034 -4.031 ATOM 54 N2 DG3 2 -1.300 -2.295 -4.974 ATOM 55 1H2 DG3 2 -0.275 -2.310 -4.806 ATOM 56 2H2 DG3 2 -1.646 -2.754 -5.807 ATOM 57 N3 DG3 2 -3.511 -2.256 -4.303 ATOM 58 C4 DG3 2 -4.321 -1.971 -3.272 ATOM 59 C3* DG3 2 -8.782 -3.345 -4.790 ATOM 60 H3* DG3 2 -9.723 -3.647 -4.319 ATOM 61 C2* DG3 2 -7.572 -3.659 -3.907 ATOM 62 1H2* DG3 2 -7.849 -3.522 -2.860 ATOM 63 2H2* DG3 2 -7.202 -4.676 -4.049 ATOM 64 O3* DG3 2 -8.664 -3.927 -6.105 ATOM 65 H3T DG3 2 -8.659 -4.894 -5.996 ATOM 66 H5T DG5 3 3.760 3.568 9.055 ATOM 67 O5* DG5 3 2.836 3.282 8.970 ATOM 68 C5* DG5 3 2.046 4.132 9.828 ATOM 69 1H5* DG5 3 2.160 5.183 9.538 ATOM 70 2H5* DG5 3 2.362 4.017 10.874 ATOM 71 C4* DG5 3 0.577 3.754 9.734 ATOM 72 H4* DG5 3 0.037 4.327 10.493 ATOM 73 O4* DG5 3 0.014 4.127 8.438 ATOM 74 C1* DG5 3 -0.316 2.947 7.682 ATOM 75 H1* DG5 3 -1.399 2.873 7.564 ATOM 76 N9 DG5 3 0.221 3.064 6.332 ATOM 77 C8 DG5 3 1.560 3.119 5.971 ATOM 78 H8 DG5 3 2.334 3.162 6.726 ATOM 79 N7 DG5 3 1.728 3.145 4.665 ATOM 80 C5 DG5 3 0.444 3.097 4.136 ATOM 81 C6 DG5 3 0.006 3.022 2.792 ATOM 82 O6 DG5 3 0.704 2.962 1.751 ATOM 83 N1 DG5 3 -1.395 2.999 2.698 ATOM 84 H1 DG5 3 -1.774 2.933 1.733 ATOM 85 C2 DG5 3 -2.266 3.020 3.776 ATOM 86 N2 DG5 3 -3.580 3.056 3.500 ATOM 87 1H2 DG5 3 -3.957 2.940 2.542 ATOM 88 2H2 DG5 3 -4.240 2.865 4.252 ATOM 89 N3 DG5 3 -1.850 3.035 5.047 ATOM 90 C4 DG5 3 -0.511 3.060 5.158 ATOM 91 C3* DG5 3 0.275 2.258 9.898 ATOM 92 H3* DG5 3 1.021 1.743 10.507 ATOM 93 C2* DG5 3 0.272 1.768 8.454 ATOM 94 1H2* DG5 3 1.311 1.609 8.157 ATOM 95 2H2* DG5 3 -0.290 0.846 8.323 ATOM 96 O3* DG5 3 -1.012 2.175 10.569 ATOM 97 P DG3 4 -2.029 0.859 10.416 ATOM 98 O1P DG3 4 -2.973 0.961 11.607 ATOM 99 O2P DG3 4 -1.244 -0.401 10.073 ATOM 100 O5* DG3 4 -2.848 1.227 9.009 ATOM 101 C5* DG3 4 -4.020 2.071 9.049 ATOM 102 1H5* DG3 4 -3.821 2.963 8.448 ATOM 103 2H5* DG3 4 -4.242 2.360 10.081 ATOM 104 C4* DG3 4 -5.212 1.324 8.474 ATOM 105 H4* DG3 4 -6.108 1.940 8.596 ATOM 106 O4* DG3 4 -5.041 1.106 7.041 ATOM 107 C1* DG3 4 -4.746 -0.278 6.765 ATOM 108 H1* DG3 4 -5.547 -0.675 6.138 ATOM 109 N9 DG3 4 -3.538 -0.359 5.946 ATOM 110 C8 DG3 4 -2.210 -0.311 6.352 ATOM 111 H8 DG3 4 -1.944 -0.253 7.397 ATOM 112 N7 DG3 4 -1.373 -0.328 5.336 ATOM 113 C5 DG3 4 -2.175 -0.379 4.202 ATOM 114 C6 DG3 4 -1.835 -0.395 2.824 ATOM 115 O6 DG3 4 -0.697 -0.345 2.306 ATOM 116 N1 DG3 4 -2.976 -0.479 2.000 ATOM 117 H1 DG3 4 -2.785 -0.577 0.981 ATOM 118 C2 DG3 4 -4.278 -0.522 2.453 ATOM 119 N2 DG3 4 -5.262 -0.636 1.549 ATOM 120 1H2 DG3 4 -5.110 -0.847 0.542 ATOM 121 2H2 DG3 4 -6.187 -0.795 1.925 ATOM 122 N3 DG3 4 -4.600 -0.434 3.753 ATOM 123 C4 DG3 4 -3.524 -0.389 4.563 ATOM 124 C3* DG3 4 -5.433 -0.069 9.063 ATOM 125 H3* DG3 4 -5.070 -0.134 10.094 ATOM 126 C2* DG3 4 -4.648 -0.988 8.118 ATOM 127 1H2* DG3 4 -3.612 -1.053 8.455 ATOM 128 2H2* DG3 4 -5.072 -1.993 8.073 ATOM 129 O3* DG3 4 -6.854 -0.321 9.008 ATOM 130 H3T DG3 4 -7.001 -1.225 9.337 TER ATOM 131 H5T DG5 5 9.600 0.848 -3.829 ATOM 132 O5* DG5 5 9.544 0.733 -2.866 ATOM 133 C5* DG5 5 10.577 1.542 -2.268 ATOM 134 1H5* DG5 5 10.485 2.587 -2.590 ATOM 135 2H5* DG5 5 11.570 1.169 -2.553 ATOM 136 C4* DG5 5 10.465 1.485 -0.753 ATOM 137 H4* DG5 5 11.346 1.978 -0.332 ATOM 138 O4* DG5 5 9.297 2.222 -0.277 ATOM 139 C1* DG5 5 8.317 1.315 0.258 ATOM 140 H1* DG5 5 8.206 1.488 1.332 ATOM 141 N9 DG5 5 7.011 1.606 -0.321 ATOM 142 C8 DG5 5 6.651 1.464 -1.655 ATOM 143 H8 DG5 5 7.385 1.192 -2.403 ATOM 144 N7 DG5 5 5.376 1.717 -1.859 ATOM 145 C5 DG5 5 4.864 2.031 -0.607 ATOM 146 C6 DG5 5 3.534 2.297 -0.202 ATOM 147 O6 DG5 5 2.500 2.312 -0.914 ATOM 148 N1 DG5 5 3.446 2.551 1.174 ATOM 149 H1 DG5 5 2.490 2.755 1.528 ATOM 150 C2 DG5 5 4.517 2.544 2.056 ATOM 151 N2 DG5 5 4.269 2.876 3.330 ATOM 152 1H2 DG5 5 3.311 2.982 3.708 ATOM 153 2H2 DG5 5 5.036 2.802 4.010 ATOM 154 N3 DG5 5 5.767 2.245 1.677 ATOM 155 C4 DG5 5 5.869 1.985 0.364 ATOM 156 C3* DG5 5 10.324 0.074 -0.170 ATOM 157 H3* DG5 5 10.783 -0.690 -0.801 ATOM 158 C2* DG5 5 8.812 -0.093 -0.072 ATOM 159 1H2* DG5 5 8.441 -0.397 -1.052 ATOM 160 2H2* DG5 5 8.524 -0.835 0.669 ATOM 161 O3* DG5 5 10.992 0.094 1.118 ATOM 162 P DG3 6 10.818 -1.186 2.182 ATOM 163 O1P DG3 6 12.083 -1.165 3.031 ATOM 164 O2P DG3 6 10.318 -2.423 1.451 ATOM 165 O5* DG3 6 9.522 -0.679 3.111 ATOM 166 C5* DG3 6 9.750 0.381 4.067 ATOM 167 1H5* DG3 6 9.500 1.343 3.608 ATOM 168 2H5* DG3 6 10.803 0.384 4.368 ATOM 169 C4* DG3 6 8.890 0.164 5.298 ATOM 170 H4* DG3 6 9.181 0.896 6.057 ATOM 171 O4* DG3 6 7.481 0.404 4.990 ATOM 172 C1* DG3 6 6.717 -0.819 5.081 ATOM 173 H1* DG3 6 6.035 -0.750 5.931 ATOM 174 N9 DG3 6 5.874 -0.925 3.900 ATOM 175 C8 DG3 6 6.295 -1.112 2.591 ATOM 176 H8 DG3 6 7.341 -1.252 2.363 ATOM 177 N7 DG3 6 5.300 -1.065 1.731 ATOM 178 C5 DG3 6 4.166 -0.825 2.500 ATOM 179 C6 DG3 6 2.809 -0.658 2.124 ATOM 180 O6 DG3 6 2.313 -0.685 0.973 ATOM 181 N1 DG3 6 1.979 -0.432 3.237 ATOM 182 H1 DG3 6 0.963 -0.360 3.027 ATOM 183 C2 DG3 6 2.408 -0.393 4.551 ATOM 184 N2 DG3 6 1.485 -0.208 5.508 ATOM 185 1H2 DG3 6 0.459 -0.238 5.349 ATOM 186 2H2 DG3 6 1.818 -0.274 6.460 ATOM 187 N3 DG3 6 3.692 -0.521 4.902 ATOM 188 C4 DG3 6 4.504 -0.727 3.853 ATOM 189 C3* DG3 6 8.940 -1.250 5.879 ATOM 190 H3* DG3 6 9.885 -1.750 5.644 ATOM 191 C2* DG3 6 7.743 -1.945 5.225 ATOM 192 1H2* DG3 6 8.039 -2.320 4.244 ATOM 193 2H2* DG3 6 7.357 -2.771 5.826 ATOM 194 O3* DG3 6 8.779 -1.116 7.307 ATOM 195 H3T DG3 6 8.761 -2.013 7.683 ATOM 196 H5T DG5 7 -3.317 0.083 -9.689 ATOM 197 O5* DG5 7 -2.430 -0.273 -9.522 ATOM 198 C5* DG5 7 -1.590 0.117 -10.627 ATOM 199 1H5* DG5 7 -1.607 1.206 -10.758 ATOM 200 2H5* DG5 7 -1.934 -0.357 -11.556 ATOM 201 C4* DG5 7 -0.157 -0.321 -10.374 ATOM 202 H4* DG5 7 0.414 -0.137 -11.288 ATOM 203 O4* DG5 7 0.463 0.472 -9.316 ATOM 204 C1* DG5 7 0.700 -0.345 -8.155 ATOM 205 H1* DG5 7 1.774 -0.456 -7.995 ATOM 206 N9 DG5 7 0.193 0.331 -6.965 ATOM 207 C8 DG5 7 -1.131 0.618 -6.674 ATOM 208 H8 DG5 7 -1.914 0.414 -7.394 ATOM 209 N7 DG5 7 -1.276 1.169 -5.487 ATOM 210 C5 DG5 7 0.008 1.245 -4.964 ATOM 211 C6 DG5 7 0.461 1.677 -3.694 ATOM 212 O6 DG5 7 -0.223 2.087 -2.725 ATOM 213 N1 DG5 7 1.857 1.592 -3.578 ATOM 214 H1 DG5 7 2.244 1.877 -2.656 ATOM 215 C2 DG5 7 2.710 1.120 -4.564 ATOM 216 N2 DG5 7 4.027 1.163 -4.305 ATOM 217 1H2 DG5 7 4.410 1.403 -3.371 ATOM 218 2H2 DG5 7 4.659 0.640 -4.910 ATOM 219 N3 DG5 7 2.276 0.664 -5.745 ATOM 220 C4 DG5 7 0.942 0.739 -5.875 ATOM 221 C3* DG5 7 0.009 -1.784 -9.941 ATOM 222 H3* DG5 7 -0.793 -2.426 -10.312 ATOM 223 C2* DG5 7 0.002 -1.677 -8.420 ATOM 224 1H2* DG5 7 -1.038 -1.623 -8.097 ATOM 225 2H2* DG5 7 0.490 -2.521 -7.937 ATOM 226 O3* DG5 7 1.266 -2.237 -10.514 ATOM 227 P DG3 8 2.165 -3.480 -9.852 ATOM 228 O1P DG3 8 3.076 -3.940 -10.983 ATOM 229 O2P DG3 8 1.283 -4.427 -9.048 ATOM 230 O5* DG3 8 3.058 -2.670 -8.697 ATOM 231 C5* DG3 8 4.291 -2.013 -9.061 ATOM 232 1H5* DG3 8 4.178 -0.941 -8.874 ATOM 233 2H5* DG3 8 4.513 -2.185 -10.119 ATOM 234 C4* DG3 8 5.432 -2.561 -8.219 ATOM 235 H4* DG3 8 6.371 -2.122 -8.567 ATOM 236 O4* DG3 8 5.274 -2.169 -6.822 ATOM 237 C1* DG3 8 4.877 -3.297 -6.014 ATOM 238 H1* DG3 8 5.658 -3.471 -5.270 ATOM 239 N9 DG3 8 3.683 -2.945 -5.249 ATOM 240 C8 DG3 8 2.357 -2.955 -5.660 ATOM 241 H8 DG3 8 2.078 -3.296 -6.646 ATOM 242 N7 DG3 8 1.540 -2.498 -4.735 ATOM 243 C5 DG3 8 2.355 -2.159 -3.662 ATOM 244 C6 DG3 8 2.037 -1.600 -2.397 ATOM 245 O6 DG3 8 0.915 -1.257 -1.962 ATOM 246 N1 DG3 8 3.180 -1.444 -1.588 ATOM 247 H1 DG3 8 2.997 -1.127 -0.613 ATOM 248 C2 DG3 8 4.468 -1.763 -1.966 ATOM 249 N2 DG3 8 5.453 -1.590 -1.074 ATOM 250 1H2 DG3 8 5.307 -1.348 -0.074 ATOM 251 2H2 DG3 8 6.362 -1.941 -1.345 ATOM 252 N3 DG3 8 4.775 -2.223 -3.190 ATOM 253 C4 DG3 8 3.692 -2.420 -3.967 ATOM 254 C3* DG3 8 5.527 -4.087 -8.194 ATOM 255 H3* DG3 8 5.135 -4.531 -9.116 ATOM 256 C2* DG3 8 4.695 -4.481 -6.968 ATOM 257 1H2* DG3 8 3.650 -4.593 -7.261 ATOM 258 2H2* DG3 8 5.040 -5.414 -6.517 ATOM 259 O3* DG3 8 6.924 -4.412 -8.029 ATOM 260 H3T DG3 8 6.992 -5.380 -7.966 TER ATOM 261 K+ K+ 9 0.179 0.832 -0.148 TER ATOM 270 O WAT 10 6.289 2.810 5.406 ATOM 271 H1 WAT 10 6.733 1.929 5.306 ATOM 272 H2 WAT 10 5.921 2.805 6.304 TER ATOM 280 O WAT 11 -6.150 1.939 4.649 ATOM 281 H1 WAT 11 -5.901 1.789 5.590 ATOM 282 H2 WAT 11 -5.837 1.115 4.213 TER ATOM 290 O WAT 12 6.440 -0.502 -4.953 ATOM 291 H1 WAT 12 6.098 -1.067 -4.224 ATOM 292 H2 WAT 12 6.172 -1.005 -5.756 TER ATOM 300 O WAT 13 -6.666 1.207 -4.816 ATOM 301 H1 WAT 13 -6.855 0.241 -4.820 ATOM 302 H2 WAT 13 -6.403 1.408 -3.882 TER END REMARK AA QM->MM (PB) optimized geometry ATOM 1 H5T DG5 1 -9.420 3.021 3.171 ATOM 2 O5* DG5 1 -9.256 2.520 2.346 ATOM 3 C5* DG5 1 -10.215 2.908 1.371 ATOM 4 1H5* DG5 1 -10.171 3.991 1.240 ATOM 5 2H5* DG5 1 -11.214 2.653 1.732 ATOM 6 C4* DG5 1 -10.010 2.249 -0.007 ATOM 7 H4* DG5 1 -10.861 2.528 -0.633 ATOM 8 O4* DG5 1 -8.812 2.739 -0.610 ATOM 9 C1* DG5 1 -7.889 1.667 -0.756 ATOM 10 H1* DG5 1 -7.870 1.347 -1.801 ATOM 11 N9 DG5 1 -6.540 2.093 -0.332 ATOM 12 C8 DG5 1 -6.133 2.477 0.921 ATOM 13 H8 DG5 1 -6.827 2.591 1.747 ATOM 14 N7 DG5 1 -4.847 2.668 1.029 ATOM 15 C5 DG5 1 -4.366 2.397 -0.254 ATOM 16 C6 DG5 1 -3.027 2.384 -0.770 ATOM 17 O6 DG5 1 -1.972 2.573 -0.165 ATOM 18 N1 DG5 1 -2.957 2.091 -2.117 ATOM 19 H1 DG5 1 -2.040 2.097 -2.535 ATOM 20 C2 DG5 1 -4.047 1.815 -2.876 ATOM 21 N2 DG5 1 -3.855 1.525 -4.131 ATOM 22 1H2 DG5 1 -2.923 1.486 -4.525 ATOM 23 2H2 DG5 1 -4.664 1.337 -4.708 ATOM 24 N3 DG5 1 -5.304 1.772 -2.435 ATOM 25 C4 DG5 1 -5.400 2.079 -1.105 ATOM 26 C3* DG5 1 -9.906 0.716 0.016 ATOM 27 H3* DG5 1 -10.414 0.293 0.887 ATOM 28 C2* DG5 1 -8.398 0.509 0.099 ATOM 29 1H2* DG5 1 -8.071 0.596 1.134 ATOM 30 2H2* DG5 1 -8.075 -0.448 -0.297 ATOM 31 O3* DG5 1 -10.464 0.215 -1.195 ATOM 32 P DG3 2 -10.451 -1.326 -1.578 ATOM 33 O1P DG3 2 -11.758 -1.639 -2.171 ATOM 34 O2P DG3 2 -10.025 -2.112 -0.408 ATOM 35 O5* DG3 2 -9.335 -1.485 -2.698 ATOM 36 C5* DG3 2 -9.561 -1.075 -4.042 ATOM 37 1H5* DG3 2 -9.381 -0.001 -4.129 ATOM 38 2H5* DG3 2 -10.596 -1.269 -4.328 ATOM 39 C4* DG3 2 -8.655 -1.831 -5.026 ATOM 40 H4* DG3 2 -8.956 -1.561 -6.041 ATOM 41 O4* DG3 2 -7.294 -1.468 -4.822 ATOM 42 C1* DG3 2 -6.556 -2.584 -4.343 ATOM 43 H1* DG3 2 -5.921 -2.957 -5.152 ATOM 44 N9 DG3 2 -5.703 -2.142 -3.216 ATOM 45 C8 DG3 2 -6.079 -1.794 -1.943 ATOM 46 H8 DG3 2 -7.110 -1.847 -1.617 ATOM 47 N7 DG3 2 -5.098 -1.383 -1.184 ATOM 48 C5 DG3 2 -3.975 -1.495 -2.013 ATOM 49 C6 DG3 2 -2.585 -1.212 -1.774 ATOM 50 O6 DG3 2 -2.059 -0.754 -0.758 ATOM 51 N1 DG3 2 -1.765 -1.502 -2.848 ATOM 52 H1 DG3 2 -0.772 -1.409 -2.706 ATOM 53 C2 DG3 2 -2.229 -1.984 -4.031 ATOM 54 N2 DG3 2 -1.367 -2.316 -4.951 ATOM 55 1H2 DG3 2 -0.368 -2.251 -4.793 ATOM 56 2H2 DG3 2 -1.738 -2.736 -5.787 ATOM 57 N3 DG3 2 -3.506 -2.231 -4.308 ATOM 58 C4 DG3 2 -4.337 -1.971 -3.254 ATOM 59 C3* DG3 2 -8.747 -3.358 -4.864 ATOM 60 H3* DG3 2 -9.688 -3.647 -4.388 ATOM 61 C2* DG3 2 -7.558 -3.682 -3.969 ATOM 62 1H2* DG3 2 -7.857 -3.612 -2.923 ATOM 63 2H2* DG3 2 -7.153 -4.674 -4.170 ATOM 64 O3* DG3 2 -8.595 -4.011 -6.113 ATOM 65 H3T DG3 2 -8.689 -4.970 -5.974 TER ATOM 66 H5T DG5 3 3.872 3.644 9.192 ATOM 67 O5* DG5 3 2.956 3.345 9.030 ATOM 68 C5* DG5 3 2.082 4.086 9.870 ATOM 69 1H5* DG5 3 2.199 5.150 9.655 ATOM 70 2H5* DG5 3 2.366 3.924 10.912 ATOM 71 C4* DG5 3 0.588 3.733 9.715 ATOM 72 H4* DG5 3 0.045 4.289 10.481 ATOM 73 O4* DG5 3 0.118 4.149 8.431 ATOM 74 C1* DG5 3 -0.254 3.005 7.672 ATOM 75 H1* DG5 3 -1.345 2.919 7.645 ATOM 76 N9 DG5 3 0.274 3.096 6.296 ATOM 77 C8 DG5 3 1.585 3.121 5.891 ATOM 78 H8 DG5 3 2.406 3.157 6.597 ATOM 79 N7 DG5 3 1.747 3.085 4.596 ATOM 80 C5 DG5 3 0.439 3.038 4.106 ATOM 81 C6 DG5 3 -0.059 2.949 2.763 ATOM 82 O6 DG5 3 0.577 2.844 1.714 ATOM 83 N1 DG5 3 -1.435 2.964 2.682 ATOM 84 H1 DG5 3 -1.838 2.938 1.758 ATOM 85 C2 DG5 3 -2.244 3.013 3.771 ATOM 86 N2 DG5 3 -3.526 2.966 3.566 ATOM 87 1H2 DG5 3 -3.911 2.910 2.631 ATOM 88 2H2 DG5 3 -4.142 2.930 4.363 ATOM 89 N3 DG5 3 -1.833 3.052 5.034 ATOM 90 C4 DG5 3 -0.470 3.071 5.139 ATOM 91 C3* DG5 3 0.236 2.240 9.860 ATOM 92 H3* DG5 3 0.970 1.709 10.470 ATOM 93 C2* DG5 3 0.311 1.790 8.400 ATOM 94 1H2* DG5 3 1.348 1.608 8.127 ATOM 95 2H2* DG5 3 -0.260 0.896 8.178 ATOM 96 O3* DG5 3 -1.060 2.179 10.459 ATOM 97 P DG3 4 -2.048 0.938 10.322 ATOM 98 O1P DG3 4 -2.960 0.967 11.472 ATOM 99 O2P DG3 4 -1.269 -0.283 10.088 ATOM 100 O5* DG3 4 -2.873 1.267 9.001 ATOM 101 C5* DG3 4 -4.049 2.067 9.016 ATOM 102 1H5* DG3 4 -3.878 2.957 8.409 ATOM 103 2H5* DG3 4 -4.287 2.400 10.028 ATOM 104 C4* DG3 4 -5.265 1.311 8.452 ATOM 105 H4* DG3 4 -6.150 1.926 8.627 ATOM 106 O4* DG3 4 -5.104 1.103 7.054 ATOM 107 C1* DG3 4 -4.777 -0.258 6.794 ATOM 108 H1* DG3 4 -5.596 -0.696 6.216 ATOM 109 N9 DG3 4 -3.543 -0.319 5.965 ATOM 110 C8 DG3 4 -2.223 -0.338 6.346 ATOM 111 H8 DG3 4 -1.921 -0.324 7.386 ATOM 112 N7 DG3 4 -1.371 -0.347 5.353 ATOM 113 C5 DG3 4 -2.192 -0.358 4.219 ATOM 114 C6 DG3 4 -1.878 -0.359 2.814 ATOM 115 O6 DG3 4 -0.773 -0.292 2.271 ATOM 116 N1 DG3 4 -2.988 -0.438 1.995 ATOM 117 H1 DG3 4 -2.823 -0.536 1.005 ATOM 118 C2 DG3 4 -4.260 -0.471 2.468 ATOM 119 N2 DG3 4 -5.236 -0.645 1.625 ATOM 120 1H2 DG3 4 -5.062 -0.803 0.639 ATOM 121 2H2 DG3 4 -6.157 -0.766 2.015 ATOM 122 N3 DG3 4 -4.603 -0.405 3.751 ATOM 123 C4 DG3 4 -3.519 -0.363 4.587 ATOM 124 C3* DG3 4 -5.486 -0.077 9.074 ATOM 125 H3* DG3 4 -5.091 -0.124 10.091 ATOM 126 C2* DG3 4 -4.714 -1.003 8.136 ATOM 127 1H2* DG3 4 -3.692 -1.117 8.488 ATOM 128 2H2* DG3 4 -5.183 -1.985 8.059 ATOM 129 O3* DG3 4 -6.863 -0.419 9.053 ATOM 130 H3T DG3 4 -6.963 -1.322 9.402 TER ATOM 131 H5T DG5 5 9.775 0.945 -3.970 ATOM 132 O5* DG5 5 9.645 0.796 -3.013 ATOM 133 C5* DG5 5 10.622 1.532 -2.291 ATOM 134 1H5* DG5 5 10.592 2.575 -2.613 ATOM 135 2H5* DG5 5 11.612 1.137 -2.529 ATOM 136 C4* DG5 5 10.439 1.499 -0.760 ATOM 137 H4* DG5 5 11.318 1.975 -0.319 ATOM 138 O4* DG5 5 9.278 2.240 -0.384 ATOM 139 C1* DG5 5 8.317 1.357 0.184 ATOM 140 H1* DG5 5 8.291 1.492 1.269 ATOM 141 N9 DG5 5 6.982 1.627 -0.385 ATOM 142 C8 DG5 5 6.575 1.477 -1.687 ATOM 143 H8 DG5 5 7.260 1.206 -2.482 ATOM 144 N7 DG5 5 5.300 1.676 -1.874 ATOM 145 C5 DG5 5 4.825 1.982 -0.597 ATOM 146 C6 DG5 5 3.497 2.257 -0.132 ATOM 147 O6 DG5 5 2.446 2.250 -0.774 ATOM 148 N1 DG5 5 3.430 2.539 1.215 ATOM 149 H1 DG5 5 2.523 2.770 1.588 ATOM 150 C2 DG5 5 4.515 2.539 2.031 ATOM 151 N2 DG5 5 4.308 2.800 3.288 ATOM 152 1H2 DG5 5 3.376 2.947 3.653 ATOM 153 2H2 DG5 5 5.099 2.774 3.924 ATOM 154 N3 DG5 5 5.761 2.264 1.654 ATOM 155 C4 DG5 5 5.854 1.988 0.318 ATOM 156 C3* DG5 5 10.289 0.098 -0.148 ATOM 157 H3* DG5 5 10.762 -0.665 -0.770 ATOM 158 C2* DG5 5 8.774 -0.068 -0.124 ATOM 159 1H2* DG5 5 8.425 -0.403 -1.099 ATOM 160 2H2* DG5 5 8.430 -0.767 0.631 ATOM 161 O3* DG5 5 10.869 0.130 1.152 ATOM 162 P DG3 6 10.765 -1.082 2.173 ATOM 163 O1P DG3 6 12.035 -1.134 2.907 ATOM 164 O2P DG3 6 10.338 -2.285 1.448 ATOM 165 O5* DG3 6 9.610 -0.684 3.191 ATOM 166 C5* DG3 6 9.793 0.341 4.160 ATOM 167 1H5* DG3 6 9.614 1.313 3.696 ATOM 168 2H5* DG3 6 10.818 0.327 4.535 ATOM 169 C4* DG3 6 8.852 0.173 5.365 ATOM 170 H4* DG3 6 9.152 0.892 6.129 ATOM 171 O4* DG3 6 7.506 0.424 4.981 ATOM 172 C1* DG3 6 6.738 -0.766 5.095 ATOM 173 H1* DG3 6 6.100 -0.693 5.981 ATOM 174 N9 DG3 6 5.888 -0.897 3.890 ATOM 175 C8 DG3 6 6.270 -1.159 2.598 ATOM 176 H8 DG3 6 7.300 -1.363 2.341 ATOM 177 N7 DG3 6 5.295 -1.114 1.727 ATOM 178 C5 DG3 6 4.173 -0.819 2.513 ATOM 179 C6 DG3 6 2.792 -0.620 2.163 ATOM 180 O6 DG3 6 2.275 -0.617 1.043 ATOM 181 N1 DG3 6 1.968 -0.397 3.249 ATOM 182 H1 DG3 6 0.979 -0.332 3.070 ATOM 183 C2 DG3 6 2.421 -0.345 4.529 ATOM 184 N2 DG3 6 1.549 -0.237 5.492 ATOM 185 1H2 DG3 6 0.553 -0.202 5.311 ATOM 186 2H2 DG3 6 1.911 -0.271 6.431 ATOM 187 N3 DG3 6 3.690 -0.485 4.897 ATOM 188 C4 DG3 6 4.525 -0.718 3.840 ATOM 189 C3* DG3 6 8.900 -1.243 5.961 ATOM 190 H3* DG3 6 9.839 -1.744 5.711 ATOM 191 C2* DG3 6 7.713 -1.931 5.298 ATOM 192 1H2* DG3 6 8.022 -2.363 4.346 ATOM 193 2H2* DG3 6 7.282 -2.706 5.933 ATOM 194 O3* DG3 6 8.705 -1.206 7.366 ATOM 195 H3T DG3 6 8.832 -2.106 7.716 TER ATOM 196 H5T DG5 7 -3.421 0.117 -9.869 ATOM 197 O5* DG5 7 -2.535 -0.210 -9.613 ATOM 198 C5* DG5 7 -1.624 0.073 -10.664 ATOM 199 1H5* DG5 7 -1.648 1.144 -10.877 ATOM 200 2H5* DG5 7 -1.941 -0.456 -11.565 ATOM 201 C4* DG5 7 -0.163 -0.318 -10.357 ATOM 202 H4* DG5 7 0.413 -0.146 -11.268 ATOM 203 O4* DG5 7 0.360 0.512 -9.319 ATOM 204 C1* DG5 7 0.643 -0.285 -8.174 ATOM 205 H1* DG5 7 1.723 -0.444 -8.095 ATOM 206 N9 DG5 7 0.146 0.373 -6.949 ATOM 207 C8 DG5 7 -1.154 0.646 -6.603 ATOM 208 H8 DG5 7 -1.982 0.459 -7.276 ATOM 209 N7 DG5 7 -1.296 1.137 -5.402 ATOM 210 C5 DG5 7 0.013 1.198 -4.918 ATOM 211 C6 DG5 7 0.527 1.617 -3.645 ATOM 212 O6 DG5 7 -0.098 1.986 -2.651 ATOM 213 N1 DG5 7 1.902 1.565 -3.559 ATOM 214 H1 DG5 7 2.316 1.869 -2.693 ATOM 215 C2 DG5 7 2.694 1.120 -4.568 ATOM 216 N2 DG5 7 3.973 1.066 -4.345 ATOM 217 1H2 DG5 7 4.365 1.356 -3.458 ATOM 218 2H2 DG5 7 4.572 0.666 -5.050 ATOM 219 N3 DG5 7 2.265 0.684 -5.748 ATOM 220 C4 DG5 7 0.905 0.755 -5.868 ATOM 221 C3* DG5 7 0.056 -1.775 -9.912 ATOM 222 H3* DG5 7 -0.728 -2.437 -10.289 ATOM 223 C2* DG5 7 -0.033 -1.634 -8.393 ATOM 224 1H2* DG5 7 -1.077 -1.614 -8.087 ATOM 225 2H2* DG5 7 0.469 -2.421 -7.839 ATOM 226 O3* DG5 7 1.334 -2.167 -10.414 ATOM 227 P DG3 8 2.190 -3.369 -9.826 ATOM 228 O1P DG3 8 3.060 -3.862 -10.902 ATOM 229 O2P DG3 8 1.295 -4.329 -9.166 ATOM 230 O5* DG3 8 3.088 -2.673 -8.714 ATOM 231 C5* DG3 8 4.317 -2.026 -9.025 ATOM 232 1H5* DG3 8 4.214 -0.958 -8.831 ATOM 233 2H5* DG3 8 4.568 -2.147 -10.080 ATOM 234 C4* DG3 8 5.484 -2.574 -8.185 ATOM 235 H4* DG3 8 6.408 -2.151 -8.584 ATOM 236 O4* DG3 8 5.335 -2.185 -6.825 ATOM 237 C1* DG3 8 4.911 -3.295 -6.041 ATOM 238 H1* DG3 8 5.707 -3.525 -5.326 ATOM 239 N9 DG3 8 3.693 -2.920 -5.275 ATOM 240 C8 DG3 8 2.369 -2.980 -5.640 ATOM 241 H8 DG3 8 2.051 -3.358 -6.603 ATOM 242 N7 DG3 8 1.537 -2.522 -4.740 ATOM 243 C5 DG3 8 2.374 -2.149 -3.682 ATOM 244 C6 DG3 8 2.083 -1.569 -2.398 ATOM 245 O6 DG3 8 0.996 -1.208 -1.943 ATOM 246 N1 DG3 8 3.198 -1.401 -1.598 ATOM 247 H1 DG3 8 3.042 -1.089 -0.653 ATOM 248 C2 DG3 8 4.456 -1.719 -1.998 ATOM 249 N2 DG3 8 5.430 -1.605 -1.141 ATOM 250 1H2 DG3 8 5.264 -1.324 -0.182 ATOM 251 2H2 DG3 8 6.337 -1.929 -1.437 ATOM 252 N3 DG3 8 4.782 -2.197 -3.196 ATOM 253 C4 DG3 8 3.690 -2.407 -3.996 ATOM 254 C3* DG3 8 5.585 -4.107 -8.191 ATOM 255 H3* DG3 8 5.164 -4.527 -9.108 ATOM 256 C2* DG3 8 4.765 -4.511 -6.969 ATOM 257 1H2* DG3 8 3.729 -4.677 -7.259 ATOM 258 2H2* DG3 8 5.158 -5.412 -6.497 ATOM 259 O3* DG3 8 6.930 -4.525 -8.020 ATOM 260 H3T DG3 8 6.951 -5.499 -8.011 TER ATOM 261 K+ K+ 9 0.173 0.786 -0.138 TER ATOM 262 O WAT 10 6.203 2.790 5.441 ATOM 263 H1 WAT 10 6.696 1.925 5.212 ATOM 264 H2 WAT 10 6.115 2.789 6.457 TER ATOM 265 O WAT 11 -6.070 1.873 4.609 ATOM 266 H1 WAT 11 -5.850 1.728 5.596 ATOM 267 H2 WAT 11 -5.646 1.076 4.126 TER ATOM 268 O WAT 12 6.370 -0.553 -4.888 ATOM 269 H1 WAT 12 5.911 -1.059 -4.125 ATOM 270 H2 WAT 12 6.124 -1.074 -5.732 TER ATOM 271 O WAT 13 -6.682 1.182 -4.792 ATOM 272 H1 WAT 13 -6.931 0.194 -4.786 ATOM 273 H2 WAT 13 -6.342 1.387 -3.850 TER END REMARK AS QM optimized geometry ATOM 1 H5T DG5 1 3.567 21.944 40.686 ATOM 2 O5* DG5 1 3.839 21.025 40.526 ATOM 3 C5* DG5 1 2.668 20.306 40.086 ATOM 4 1H5* DG5 1 2.267 20.750 39.167 ATOM 5 2H5* DG5 1 1.889 20.330 40.860 ATOM 6 C4* DG5 1 3.020 18.853 39.811 ATOM 7 H4* DG5 1 2.090 18.320 39.592 ATOM 8 O4* DG5 1 3.875 18.731 38.634 ATOM 9 C1* DG5 1 5.187 18.278 39.021 ATOM 10 H1* DG5 1 5.349 17.264 38.647 ATOM 11 N9 DG5 1 6.184 19.102 38.352 ATOM 12 C8 DG5 1 6.331 20.478 38.447 ATOM 13 H8 DG5 1 5.662 21.064 39.064 ATOM 14 N7 DG5 1 7.322 20.929 37.706 ATOM 15 C5 DG5 1 7.862 19.801 37.099 ATOM 16 C6 DG5 1 8.966 19.660 36.223 ATOM 17 O6 DG5 1 9.725 20.557 35.780 ATOM 18 N1 DG5 1 9.185 18.320 35.862 ATOM 19 H1 DG5 1 10.028 18.147 35.280 ATOM 20 C2 DG5 1 8.420 17.243 36.286 ATOM 21 N2 DG5 1 8.748 16.029 35.828 ATOM 22 1H2 DG5 1 9.494 15.872 35.133 ATOM 23 2H2 DG5 1 8.228 15.218 36.186 ATOM 24 N3 DG5 1 7.379 17.379 37.120 ATOM 25 C4 DG5 1 7.164 18.651 37.486 ATOM 26 C3* DG5 1 3.779 18.140 40.935 ATOM 27 H3* DG5 1 3.536 18.531 41.926 ATOM 28 C2* DG5 1 5.236 18.358 40.547 ATOM 29 1H2* DG5 1 5.547 19.357 40.862 ATOM 30 2H2* DG5 1 5.885 17.606 40.993 ATOM 31 O3* DG5 1 3.417 16.738 40.836 ATOM 32 P DG3 2 3.879 15.651 42.026 ATOM 33 O1P DG3 2 2.626 15.114 42.706 ATOM 34 O2P DG3 2 5.050 16.228 42.815 ATOM 35 O5* DG3 2 4.388 14.407 41.041 ATOM 36 C5* DG3 2 5.606 14.598 40.287 ATOM 37 1H5* DG3 2 6.173 15.455 40.668 ATOM 38 2H5* DG3 2 5.354 14.766 39.235 ATOM 39 C4* DG3 2 6.430 13.325 40.427 ATOM 40 H4* DG3 2 5.825 12.450 40.173 ATOM 41 O4* DG3 2 7.542 13.394 39.483 ATOM 42 C1* DG3 2 8.801 13.429 40.204 ATOM 43 H1* DG3 2 9.255 12.436 40.153 ATOM 44 N9 DG3 2 9.717 14.322 39.517 ATOM 45 C8 DG3 2 10.713 13.881 38.652 ATOM 46 H8 DG3 2 10.865 12.826 38.472 ATOM 47 N7 DG3 2 11.411 14.864 38.131 ATOM 48 C5 DG3 2 10.848 16.017 38.660 ATOM 49 C6 DG3 2 11.211 17.375 38.467 ATOM 50 O6 DG3 2 12.146 17.831 37.772 ATOM 51 N1 DG3 2 10.376 18.250 39.183 ATOM 52 H1 DG3 2 10.614 19.260 39.105 ATOM 53 C2 DG3 2 9.347 17.850 40.015 ATOM 54 N2 DG3 2 8.655 18.809 40.649 ATOM 55 1H2 DG3 2 8.866 19.824 40.604 ATOM 56 2H2 DG3 2 7.953 18.495 41.304 ATOM 57 N3 DG3 2 9.015 16.569 40.209 ATOM 58 C4 DG3 2 9.786 15.712 39.518 ATOM 59 C3* DG3 2 7.065 13.163 41.808 ATOM 60 H3* DG3 2 6.464 13.654 42.581 ATOM 61 C2* DG3 2 8.437 13.820 41.634 ATOM 62 1H2* DG3 2 8.349 14.906 41.711 ATOM 63 2H2* DG3 2 9.171 13.460 42.357 ATOM 64 O3* DG3 2 7.167 11.746 42.066 ATOM 65 H3T DG3 2 7.591 11.638 42.935 ATOM 66 H5T DG5 3 16.431 29.741 37.508 ATOM 67 O5* DG5 3 16.858 29.138 36.879 ATOM 68 C5* DG5 3 18.283 29.286 37.055 ATOM 69 1H5* DG5 3 18.552 29.142 38.109 ATOM 70 2H5* DG5 3 18.608 30.288 36.741 ATOM 71 C4* DG5 3 19.030 28.256 36.224 ATOM 72 H4* DG5 3 20.101 28.447 36.340 ATOM 73 O4* DG5 3 18.768 26.907 36.717 ATOM 74 C1* DG5 3 18.050 26.160 35.717 ATOM 75 H1* DG5 3 18.713 25.422 35.257 ATOM 76 N9 DG5 3 17.008 25.386 36.372 ATOM 77 C8 DG5 3 16.014 25.847 37.221 ATOM 78 H8 DG5 3 15.947 26.895 37.480 ATOM 79 N7 DG5 3 15.239 24.874 37.657 ATOM 80 C5 DG5 3 15.737 23.718 37.065 ATOM 81 C6 DG5 3 15.294 22.374 37.124 ATOM 82 O6 DG5 3 14.295 21.913 37.729 ATOM 83 N1 DG5 3 16.118 21.512 36.380 ATOM 84 H1 DG5 3 15.847 20.507 36.403 ATOM 85 C2 DG5 3 17.224 21.905 35.640 ATOM 86 N2 DG5 3 17.931 20.958 35.012 ATOM 87 1H2 DG5 3 17.630 19.969 34.950 ATOM 88 2H2 DG5 3 18.687 21.271 34.389 ATOM 89 N3 DG5 3 17.612 23.184 35.548 ATOM 90 C4 DG5 3 16.849 24.017 36.269 ATOM 91 C3* DG5 3 18.671 28.209 34.734 ATOM 92 H3* DG5 3 18.403 29.184 34.319 ATOM 93 C2* DG5 3 17.541 27.185 34.706 ATOM 94 1H2* DG5 3 16.621 27.649 35.069 ATOM 95 2H2* DG5 3 17.386 26.762 33.716 ATOM 96 O3* DG5 3 19.845 27.683 34.056 ATOM 97 P DG3 4 19.999 27.833 32.397 ATOM 98 O1P DG3 4 21.379 27.260 32.101 ATOM 99 O2P DG3 4 19.554 29.220 31.954 ATOM 100 O5* DG3 4 18.813 26.811 31.816 ATOM 101 C5* DG3 4 18.936 25.389 32.058 ATOM 102 1H5* DG3 4 17.925 25.005 32.222 ATOM 103 2H5* DG3 4 19.540 25.197 32.951 ATOM 104 C4* DG3 4 19.559 24.669 30.861 ATOM 105 H4* DG3 4 20.633 24.852 30.800 ATOM 106 O4* DG3 4 19.374 23.227 31.066 ATOM 107 C1* DG3 4 18.303 22.740 30.217 ATOM 108 H1* DG3 4 18.739 22.033 29.508 ATOM 109 N9 DG3 4 17.344 21.965 30.999 ATOM 110 C8 DG3 4 17.249 20.579 30.964 ATOM 111 H8 DG3 4 17.902 19.991 30.334 ATOM 112 N7 DG3 4 16.296 20.111 31.739 ATOM 113 C5 DG3 4 15.731 21.234 32.329 ATOM 114 C6 DG3 4 14.668 21.344 33.265 ATOM 115 O6 DG3 4 13.982 20.425 33.768 ATOM 116 N1 DG3 4 14.416 22.680 33.622 ATOM 117 H1 DG3 4 13.586 22.832 34.235 ATOM 118 C2 DG3 4 15.097 23.772 33.122 ATOM 119 N2 DG3 4 14.727 24.991 33.544 ATOM 120 1H2 DG3 4 14.023 25.179 34.285 ATOM 121 2H2 DG3 4 15.224 25.774 33.144 ATOM 122 N3 DG3 4 16.094 23.667 32.237 ATOM 123 C4 DG3 4 16.366 22.399 31.886 ATOM 124 C3* DG3 4 18.872 24.964 29.533 ATOM 125 H3* DG3 4 18.537 26.003 29.478 ATOM 126 C2* DG3 4 17.708 23.971 29.528 ATOM 127 1H2* DG3 4 16.878 24.367 30.117 ATOM 128 2H2* DG3 4 17.356 23.738 28.521 ATOM 129 O3* DG3 4 19.833 24.684 28.492 ATOM 130 H3T DG3 4 19.393 24.846 27.640 TER ATOM 131 H5T DG5 5 21.159 17.314 31.740 ATOM 132 O5* DG5 5 20.430 16.675 31.795 ATOM 133 C5* DG5 5 21.011 15.392 32.109 ATOM 134 1H5* DG5 5 21.558 15.441 33.059 ATOM 135 2H5* DG5 5 21.706 15.081 31.317 ATOM 136 C4* DG5 5 19.922 14.339 32.228 ATOM 137 H4* DG5 5 20.409 13.367 32.350 ATOM 138 O4* DG5 5 19.099 14.562 33.413 ATOM 139 C1* DG5 5 17.764 14.937 33.023 ATOM 140 H1* DG5 5 17.068 14.135 33.282 ATOM 141 N9 DG5 5 17.347 16.083 33.818 ATOM 142 C8 DG5 5 17.965 17.323 33.884 ATOM 143 H8 DG5 5 18.863 17.524 33.314 ATOM 144 N7 DG5 5 17.350 18.147 34.706 ATOM 145 C5 DG5 5 16.270 17.425 35.201 ATOM 146 C6 DG5 5 15.236 17.800 36.093 ATOM 147 O6 DG5 5 15.064 18.906 36.663 ATOM 148 N1 DG5 5 14.319 16.757 36.306 ATOM 149 H1 DG5 5 13.498 17.000 36.894 ATOM 150 C2 DG5 5 14.396 15.495 35.735 ATOM 151 N2 DG5 5 13.452 14.606 36.062 ATOM 152 1H2 DG5 5 12.715 14.799 36.758 ATOM 153 2H2 DG5 5 13.461 13.692 35.592 ATOM 154 N3 DG5 5 15.373 15.145 34.886 ATOM 155 C4 DG5 5 16.251 16.134 34.661 ATOM 156 C3* DG5 5 18.935 14.285 31.057 ATOM 157 H3* DG5 5 19.383 14.594 30.109 ATOM 158 C2* DG5 5 17.815 15.209 31.519 ATOM 159 1H2* DG5 5 18.105 16.245 31.334 ATOM 160 2H2* DG5 5 16.877 14.985 31.012 ATOM 161 O3* DG5 5 18.480 12.908 30.981 ATOM 162 P DG3 6 17.539 12.390 29.694 ATOM 163 O1P DG3 6 18.322 11.345 28.911 ATOM 164 O2P DG3 6 16.889 13.595 29.021 ATOM 165 O5* DG3 6 16.409 11.514 30.551 ATOM 166 C5* DG3 6 15.464 12.245 31.364 ATOM 167 1H5* DG3 6 15.473 13.310 31.114 ATOM 168 2H5* DG3 6 15.727 12.117 32.419 ATOM 169 C4* DG3 6 14.085 11.657 31.097 ATOM 170 H4* DG3 6 14.103 10.571 31.221 ATOM 171 O4* DG3 6 13.155 12.208 32.079 ATOM 172 C1* DG3 6 12.151 13.014 31.411 ATOM 173 H1* DG3 6 11.226 12.434 31.355 ATOM 174 N9 DG3 6 11.846 14.171 32.234 ATOM 175 C8 DG3 6 10.740 14.242 33.075 ATOM 176 H8 DG3 6 10.035 13.425 33.134 ATOM 177 N7 DG3 6 10.669 15.375 33.734 ATOM 178 C5 DG3 6 11.785 16.093 33.325 ATOM 179 C6 DG3 6 12.206 17.399 33.686 ATOM 180 O6 DG3 6 11.643 18.203 34.462 ATOM 181 N1 DG3 6 13.404 17.760 33.048 ATOM 182 H1 DG3 6 13.747 18.722 33.250 ATOM 183 C2 DG3 6 14.082 16.969 32.141 ATOM 184 N2 DG3 6 15.206 17.466 31.602 ATOM 185 1H2 DG3 6 15.563 18.429 31.756 ATOM 186 2H2 DG3 6 15.643 16.906 30.883 ATOM 187 N3 DG3 6 13.676 15.744 31.786 ATOM 188 C4 DG3 6 12.541 15.366 32.399 ATOM 189 C3* DG3 6 13.520 12.038 29.728 ATOM 190 H3* DG3 6 14.320 12.209 29.001 ATOM 191 C2* DG3 6 12.725 13.311 30.029 ATOM 192 1H2* DG3 6 13.395 14.172 30.082 ATOM 193 2H2* DG3 6 11.942 13.503 29.292 ATOM 194 O3* DG3 6 12.669 10.951 29.302 ATOM 195 H3T DG3 6 12.290 11.199 28.442 ATOM 196 H5T DG5 7 13.211 32.868 36.699 ATOM 197 O5* DG5 7 12.462 32.450 37.156 ATOM 198 C5* DG5 7 12.309 31.125 36.617 ATOM 199 1H5* DG5 7 13.207 30.519 36.808 ATOM 200 2H5* DG5 7 12.134 31.155 35.535 ATOM 201 C4* DG5 7 11.093 30.500 37.292 ATOM 202 H4* DG5 7 10.226 31.158 37.185 ATOM 203 O4* DG5 7 10.799 29.241 36.615 ATOM 204 C1* DG5 7 10.975 28.154 37.549 ATOM 205 H1* DG5 7 10.005 27.832 37.938 ATOM 206 N9 DG5 7 11.504 27.009 36.832 ATOM 207 C8 DG5 7 12.639 26.941 36.037 ATOM 208 H8 DG5 7 13.270 27.801 35.867 ATOM 209 N7 DG5 7 12.810 25.748 35.509 ATOM 210 C5 DG5 7 11.746 24.986 35.975 ATOM 211 C6 DG5 7 11.414 23.624 35.767 ATOM 212 O6 DG5 7 12.049 22.764 35.111 ATOM 213 N1 DG5 7 10.218 23.268 36.411 ATOM 214 H1 DG5 7 9.913 22.283 36.268 ATOM 215 C2 DG5 7 9.446 24.118 37.191 ATOM 216 N2 DG5 7 8.315 23.635 37.715 ATOM 217 1H2 DG5 7 8.047 22.635 37.666 ATOM 218 2H2 DG5 7 7.797 24.239 38.367 ATOM 219 N3 DG5 7 9.786 25.396 37.418 ATOM 220 C4 DG5 7 10.913 25.757 36.792 ATOM 221 C3* DG5 7 11.317 30.136 38.762 ATOM 222 H3* DG5 7 11.979 30.835 39.279 ATOM 223 C2* DG5 7 11.867 28.713 38.653 ATOM 224 1H2* DG5 7 12.913 28.732 38.330 ATOM 225 2H2* DG5 7 11.791 28.162 39.589 ATOM 226 O3* DG5 7 10.011 30.126 39.391 ATOM 227 P DG3 8 9.890 30.167 41.061 ATOM 228 O1P DG3 8 8.395 30.286 41.321 ATOM 229 O2P DG3 8 10.924 31.127 41.635 ATOM 230 O5* DG3 8 10.435 28.652 41.503 ATOM 231 C5* DG3 8 9.647 27.497 41.127 ATOM 232 1H5* DG3 8 10.347 26.681 40.928 ATOM 233 2H5* DG3 8 9.069 27.698 40.219 ATOM 234 C4* DG3 8 8.694 27.088 42.251 ATOM 235 H4* DG3 8 7.873 27.800 42.351 ATOM 236 O4* DG3 8 8.109 25.792 41.890 ATOM 237 C1* DG3 8 8.738 24.733 42.656 ATOM 238 H1* DG3 8 7.971 24.287 43.293 ATOM 239 N9 DG3 8 9.182 23.660 41.772 ATOM 240 C8 DG3 8 8.531 22.437 41.648 ATOM 241 H8 DG3 8 7.640 22.220 42.220 ATOM 242 N7 DG3 8 9.129 21.622 40.809 ATOM 243 C5 DG3 8 10.226 22.333 40.339 ATOM 244 C6 DG3 8 11.229 21.959 39.406 ATOM 245 O6 DG3 8 11.350 20.875 38.793 ATOM 246 N1 DG3 8 12.168 22.987 39.202 ATOM 247 H1 DG3 8 12.985 22.733 38.606 ATOM 248 C2 DG3 8 12.137 24.218 39.827 ATOM 249 N2 DG3 8 13.105 25.098 39.528 ATOM 250 1H2 DG3 8 13.854 24.945 38.821 ATOM 251 2H2 DG3 8 13.090 25.972 40.034 ATOM 252 N3 DG3 8 11.194 24.566 40.709 ATOM 253 C4 DG3 8 10.280 23.604 40.921 ATOM 254 C3* DG3 8 9.384 26.844 43.588 ATOM 255 H3* DG3 8 10.209 27.543 43.747 ATOM 256 C2* DG3 8 9.858 25.394 43.462 ATOM 257 1H2* DG3 8 10.796 25.357 42.904 ATOM 258 2H2* DG3 8 9.996 24.910 44.430 ATOM 259 O3* DG3 8 8.380 27.002 44.614 ATOM 260 H3T DG3 8 8.808 26.820 45.468 TER ATOM 261 K+ K+ 9 12.533 20.184 36.258 TER ATOM 270 O WAT 10 20.127 21.720 33.277 ATOM 271 H1 WAT 10 20.635 20.993 32.883 ATOM 272 H2 WAT 10 19.856 22.280 32.511 TER ATOM 280 O WAT 11 7.339 13.665 36.734 ATOM 281 H1 WAT 11 7.410 13.572 37.714 ATOM 282 H2 WAT 11 7.697 12.833 36.382 TER ATOM 290 O WAT 12 6.747 25.235 39.541 ATOM 291 H1 WAT 12 7.234 25.442 40.375 ATOM 292 H2 WAT 12 5.903 24.857 39.834 TER ATOM 300 O WAT 13 13.383 11.986 34.830 ATOM 301 H1 WAT 13 13.303 12.069 33.850 ATOM 302 H2 WAT 13 12.624 11.442 35.094 TER END REMARK AS QM->MM (PB) optimized geometry ATOM 1 H5T DG5 1 3.464 22.047 40.736 ATOM 2 O5* DG5 1 3.779 21.142 40.538 ATOM 3 C5* DG5 1 2.672 20.336 40.154 ATOM 4 1H5* DG5 1 2.178 20.792 39.294 ATOM 5 2H5* DG5 1 1.952 20.306 40.975 ATOM 6 C4* DG5 1 3.044 18.884 39.782 ATOM 7 H4* DG5 1 2.116 18.349 39.572 ATOM 8 O4* DG5 1 3.868 18.866 38.616 ATOM 9 C1* DG5 1 5.153 18.356 38.955 ATOM 10 H1* DG5 1 5.234 17.321 38.610 ATOM 11 N9 DG5 1 6.202 19.172 38.313 ATOM 12 C8 DG5 1 6.419 20.522 38.429 ATOM 13 H8 DG5 1 5.790 21.157 39.042 ATOM 14 N7 DG5 1 7.425 20.965 37.724 ATOM 15 C5 DG5 1 7.928 19.813 37.113 ATOM 16 C6 DG5 1 9.047 19.623 36.234 ATOM 17 O6 DG5 1 9.839 20.463 35.808 ATOM 18 N1 DG5 1 9.239 18.310 35.855 ATOM 19 H1 DG5 1 10.031 18.112 35.264 ATOM 20 C2 DG5 1 8.453 17.288 36.278 ATOM 21 N2 DG5 1 8.763 16.089 35.881 ATOM 22 1H2 DG5 1 9.520 15.920 35.229 ATOM 23 2H2 DG5 1 8.204 15.317 36.233 ATOM 24 N3 DG5 1 7.404 17.416 37.085 ATOM 25 C4 DG5 1 7.189 18.709 37.473 ATOM 26 C3* DG5 1 3.809 18.125 40.877 ATOM 27 H3* DG5 1 3.586 18.523 41.870 ATOM 28 C2* DG5 1 5.261 18.371 40.478 ATOM 29 1H2* DG5 1 5.592 19.341 40.845 ATOM 30 2H2* DG5 1 5.934 17.593 40.830 ATOM 31 O3* DG5 1 3.475 16.746 40.782 ATOM 32 P DG3 2 3.883 15.690 41.898 ATOM 33 O1P DG3 2 2.639 15.243 42.535 ATOM 34 O2P DG3 2 4.949 16.233 42.750 ATOM 35 O5* DG3 2 4.475 14.447 41.112 ATOM 36 C5* DG3 2 5.644 14.567 40.320 ATOM 37 1H5* DG3 2 6.270 15.388 40.674 ATOM 38 2H5* DG3 2 5.362 14.767 39.285 ATOM 39 C4* DG3 2 6.465 13.279 40.392 ATOM 40 H4* DG3 2 5.832 12.432 40.118 ATOM 41 O4* DG3 2 7.535 13.419 39.472 ATOM 42 C1* DG3 2 8.769 13.376 40.168 ATOM 43 H1* DG3 2 9.143 12.348 40.128 ATOM 44 N9 DG3 2 9.758 14.268 39.507 ATOM 45 C8 DG3 2 10.804 13.865 38.713 ATOM 46 H8 DG3 2 11.020 12.816 38.528 ATOM 47 N7 DG3 2 11.492 14.839 38.182 ATOM 48 C5 DG3 2 10.864 15.987 38.675 ATOM 49 C6 DG3 2 11.155 17.380 38.466 ATOM 50 O6 DG3 2 12.027 17.886 37.759 ATOM 51 N1 DG3 2 10.326 18.234 39.162 ATOM 52 H1 DG3 2 10.528 19.219 39.100 ATOM 53 C2 DG3 2 9.320 17.803 39.962 ATOM 54 N2 DG3 2 8.647 18.696 40.632 ATOM 55 1H2 DG3 2 8.845 19.687 40.548 ATOM 56 2H2 DG3 2 7.965 18.352 41.286 ATOM 57 N3 DG3 2 9.003 16.531 40.173 ATOM 58 C4 DG3 2 9.809 15.653 39.499 ATOM 59 C3* DG3 2 7.074 13.052 41.787 ATOM 60 H3* DG3 2 6.491 13.554 42.563 ATOM 61 C2* DG3 2 8.454 13.681 41.638 ATOM 62 1H2* DG3 2 8.380 14.749 41.829 ATOM 63 2H2* DG3 2 9.187 13.230 42.309 ATOM 64 O3* DG3 2 7.209 11.668 42.072 ATOM 65 H3T DG3 2 7.482 11.573 43.003 TER ATOM 66 H5T DG5 3 16.450 29.941 37.538 ATOM 67 O5* DG5 3 16.835 29.242 36.972 ATOM 68 C5* DG5 3 18.250 29.369 37.015 ATOM 69 1H5* DG5 3 18.583 29.306 38.053 ATOM 70 2H5* DG5 3 18.531 30.354 36.636 ATOM 71 C4* DG5 3 19.014 28.301 36.202 ATOM 72 H4* DG5 3 20.080 28.522 36.286 ATOM 73 O4* DG5 3 18.761 27.006 36.747 ATOM 74 C1* DG5 3 18.079 26.224 35.774 ATOM 75 H1* DG5 3 18.793 25.557 35.284 ATOM 76 N9 DG5 3 17.019 25.420 36.411 ATOM 77 C8 DG5 3 15.998 25.846 37.221 ATOM 78 H8 DG5 3 15.888 26.886 37.508 ATOM 79 N7 DG5 3 15.199 24.892 37.620 ATOM 80 C5 DG5 3 15.725 23.748 37.009 ATOM 81 C6 DG5 3 15.286 22.379 37.020 ATOM 82 O6 DG5 3 14.289 21.895 37.558 ATOM 83 N1 DG5 3 16.105 21.528 36.305 ATOM 84 H1 DG5 3 15.863 20.550 36.303 ATOM 85 C2 DG5 3 17.200 21.947 35.618 ATOM 86 N2 DG5 3 17.857 21.059 34.930 ATOM 87 1H2 DG5 3 17.560 20.092 34.883 ATOM 88 2H2 DG5 3 18.642 21.372 34.366 ATOM 89 N3 DG5 3 17.629 23.203 35.557 ATOM 90 C4 DG5 3 16.849 24.062 36.281 ATOM 91 C3* DG5 3 18.646 28.231 34.709 ATOM 92 H3* DG5 3 18.305 29.200 34.337 ATOM 93 C2* DG5 3 17.524 27.194 34.733 ATOM 94 1H2* DG5 3 16.590 27.642 35.066 ATOM 95 2H2* DG5 3 17.362 26.708 33.777 ATOM 96 O3* DG5 3 19.789 27.754 33.998 ATOM 97 P DG3 4 19.908 27.807 32.411 ATOM 98 O1P DG3 4 21.251 27.333 32.062 ATOM 99 O2P DG3 4 19.500 29.143 31.963 ATOM 100 O5* DG3 4 18.862 26.768 31.834 ATOM 101 C5* DG3 4 19.002 25.374 32.055 ATOM 102 1H5* DG3 4 18.013 24.977 32.239 ATOM 103 2H5* DG3 4 19.601 25.183 32.947 ATOM 104 C4* DG3 4 19.613 24.618 30.869 ATOM 105 H4* DG3 4 20.679 24.843 30.812 ATOM 106 O4* DG3 4 19.394 23.233 31.122 ATOM 107 C1* DG3 4 18.377 22.724 30.261 ATOM 108 H1* DG3 4 18.868 22.080 29.525 ATOM 109 N9 DG3 4 17.376 21.901 31.003 ATOM 110 C8 DG3 4 17.255 20.533 30.958 ATOM 111 H8 DG3 4 17.895 19.916 30.332 ATOM 112 N7 DG3 4 16.328 20.038 31.735 ATOM 113 C5 DG3 4 15.773 21.168 32.344 ATOM 114 C6 DG3 4 14.714 21.301 33.314 ATOM 115 O6 DG3 4 14.055 20.421 33.870 ATOM 116 N1 DG3 4 14.431 22.608 33.656 ATOM 117 H1 DG3 4 13.650 22.766 34.273 ATOM 118 C2 DG3 4 15.096 23.668 33.141 ATOM 119 N2 DG3 4 14.762 24.864 33.536 ATOM 120 1H2 DG3 4 14.057 25.018 34.248 ATOM 121 2H2 DG3 4 15.239 25.633 33.100 ATOM 122 N3 DG3 4 16.068 23.592 32.245 ATOM 123 C4 DG3 4 16.387 22.313 31.884 ATOM 124 C3* DG3 4 18.938 24.919 29.522 ATOM 125 H3* DG3 4 18.562 25.945 29.483 ATOM 126 C2* DG3 4 17.795 23.914 29.484 ATOM 127 1H2* DG3 4 16.927 24.341 29.981 ATOM 128 2H2* DG3 4 17.533 23.633 28.463 ATOM 129 O3* DG3 4 19.830 24.679 28.445 ATOM 130 H3T DG3 4 19.375 24.894 27.611 TER ATOM 131 H5T DG5 5 21.302 17.315 31.612 ATOM 132 O5* DG5 5 20.547 16.731 31.828 ATOM 133 C5* DG5 5 21.030 15.413 32.056 ATOM 134 1H5* DG5 5 21.670 15.414 32.940 ATOM 135 2H5* DG5 5 21.639 15.106 31.203 ATOM 136 C4* DG5 5 19.921 14.358 32.262 ATOM 137 H4* DG5 5 20.406 13.386 32.372 ATOM 138 O4* DG5 5 19.175 14.644 33.444 ATOM 139 C1* DG5 5 17.834 14.964 33.090 ATOM 140 H1* DG5 5 17.190 14.108 33.308 ATOM 141 N9 DG5 5 17.371 16.134 33.863 ATOM 142 C8 DG5 5 17.919 17.391 33.910 ATOM 143 H8 DG5 5 18.807 17.655 33.349 ATOM 144 N7 DG5 5 17.288 18.220 34.697 ATOM 145 C5 DG5 5 16.227 17.457 35.192 ATOM 146 C6 DG5 5 15.157 17.800 36.085 ATOM 147 O6 DG5 5 14.932 18.878 36.634 ATOM 148 N1 DG5 5 14.273 16.766 36.315 ATOM 149 H1 DG5 5 13.482 16.960 36.910 ATOM 150 C2 DG5 5 14.396 15.538 35.749 ATOM 151 N2 DG5 5 13.469 14.664 36.016 ATOM 152 1H2 DG5 5 12.721 14.861 36.668 ATOM 153 2H2 DG5 5 13.524 13.758 35.557 ATOM 154 N3 DG5 5 15.374 15.171 34.925 ATOM 155 C4 DG5 5 16.265 16.180 34.681 ATOM 156 C3* DG5 5 18.909 14.272 31.110 ATOM 157 H3* DG5 5 19.350 14.605 30.167 ATOM 158 C2* DG5 5 17.809 15.218 31.584 ATOM 159 1H2* DG5 5 18.073 16.248 31.349 ATOM 160 2H2* DG5 5 16.835 14.983 31.164 ATOM 161 O3* DG5 5 18.438 12.932 31.013 ATOM 162 P DG3 6 17.543 12.426 29.798 ATOM 163 O1P DG3 6 18.345 11.449 29.053 ATOM 164 O2P DG3 6 16.971 13.571 29.076 ATOM 165 O5* DG3 6 16.353 11.622 30.469 ATOM 166 C5* DG3 6 15.423 12.263 31.326 ATOM 167 1H5* DG3 6 15.354 13.328 31.100 ATOM 168 2H5* DG3 6 15.743 12.148 32.362 ATOM 169 C4* DG3 6 14.036 11.649 31.142 ATOM 170 H4* DG3 6 14.096 10.570 31.296 ATOM 171 O4* DG3 6 13.186 12.244 32.109 ATOM 172 C1* DG3 6 12.148 12.953 31.454 ATOM 173 H1* DG3 6 11.276 12.294 31.390 ATOM 174 N9 DG3 6 11.779 14.156 32.246 ATOM 175 C8 DG3 6 10.654 14.297 33.021 ATOM 176 H8 DG3 6 9.896 13.522 33.090 ATOM 177 N7 DG3 6 10.583 15.423 33.677 ATOM 178 C5 DG3 6 11.752 16.093 33.302 ATOM 179 C6 DG3 6 12.255 17.386 33.679 ATOM 180 O6 DG3 6 11.769 18.203 34.461 ATOM 181 N1 DG3 6 13.442 17.724 33.064 ATOM 182 H1 DG3 6 13.807 18.646 33.248 ATOM 183 C2 DG3 6 14.083 16.910 32.189 ATOM 184 N2 DG3 6 15.158 17.364 31.609 ATOM 185 1H2 DG3 6 15.522 18.290 31.808 ATOM 186 2H2 DG3 6 15.563 16.785 30.894 ATOM 187 N3 DG3 6 13.668 15.703 31.824 ATOM 188 C4 DG3 6 12.488 15.335 32.416 ATOM 189 C3* DG3 6 13.445 11.950 29.754 ATOM 190 H3* DG3 6 14.231 12.139 29.017 ATOM 191 C2* DG3 6 12.626 13.207 30.018 ATOM 192 1H2* DG3 6 13.275 14.076 29.949 ATOM 193 2H2* DG3 6 11.789 13.306 29.326 ATOM 194 O3* DG3 6 12.590 10.905 29.321 ATOM 195 H3T DG3 6 12.217 11.153 28.458 TER ATOM 196 H5T DG5 7 13.351 32.899 37.012 ATOM 197 O5* DG5 7 12.556 32.466 37.390 ATOM 198 C5* DG5 7 12.287 31.265 36.685 ATOM 199 1H5* DG5 7 13.158 30.609 36.726 ATOM 200 2H5* DG5 7 12.072 31.493 35.639 ATOM 201 C4* DG5 7 11.072 30.547 37.294 ATOM 202 H4* DG5 7 10.202 31.203 37.219 ATOM 203 O4* DG5 7 10.841 29.337 36.575 ATOM 204 C1* DG5 7 10.986 28.246 37.473 ATOM 205 H1* DG5 7 10.010 27.998 37.903 ATOM 206 N9 DG5 7 11.524 27.056 36.785 ATOM 207 C8 DG5 7 12.669 26.942 36.038 ATOM 208 H8 DG5 7 13.328 27.782 35.850 ATOM 209 N7 DG5 7 12.872 25.747 35.553 ATOM 210 C5 DG5 7 11.786 25.006 36.033 ATOM 211 C6 DG5 7 11.439 23.620 35.877 ATOM 212 O6 DG5 7 12.062 22.731 35.295 ATOM 213 N1 DG5 7 10.250 23.275 36.489 ATOM 214 H1 DG5 7 9.937 22.323 36.380 ATOM 215 C2 DG5 7 9.501 24.147 37.212 ATOM 216 N2 DG5 7 8.435 23.683 37.795 ATOM 217 1H2 DG5 7 8.177 22.705 37.737 ATOM 218 2H2 DG5 7 7.897 24.309 38.387 ATOM 219 N3 DG5 7 9.792 25.431 37.401 ATOM 220 C4 DG5 7 10.951 25.805 36.780 ATOM 221 C3* DG5 7 11.294 30.153 38.764 ATOM 222 H3* DG5 7 11.984 30.835 39.265 ATOM 223 C2* DG5 7 11.891 28.758 38.589 ATOM 224 1H2* DG5 7 12.928 28.824 38.258 ATOM 225 2H2* DG5 7 11.824 28.145 39.484 ATOM 226 O3* DG5 7 10.024 30.121 39.411 ATOM 227 P DG3 8 9.877 30.117 40.993 ATOM 228 O1P DG3 8 8.444 30.187 41.301 ATOM 229 O2P DG3 8 10.761 31.155 41.535 ATOM 230 O5* DG3 8 10.413 28.705 41.468 ATOM 231 C5* DG3 8 9.720 27.511 41.137 ATOM 232 1H5* DG3 8 10.461 26.729 41.035 ATOM 233 2H5* DG3 8 9.212 27.615 40.177 ATOM 234 C4* DG3 8 8.702 27.081 42.199 ATOM 235 H4* DG3 8 7.912 27.830 42.266 ATOM 236 O4* DG3 8 8.169 25.827 41.787 ATOM 237 C1* DG3 8 8.681 24.778 42.603 ATOM 238 H1* DG3 8 7.868 24.439 43.252 ATOM 239 N9 DG3 8 9.133 23.621 41.776 ATOM 240 C8 DG3 8 8.508 22.403 41.668 ATOM 241 H8 DG3 8 7.610 22.162 42.230 ATOM 242 N7 DG3 8 9.066 21.574 40.826 ATOM 243 C5 DG3 8 10.162 22.291 40.335 ATOM 244 C6 DG3 8 11.171 21.941 39.367 ATOM 245 O6 DG3 8 11.289 20.908 38.706 ATOM 246 N1 DG3 8 12.119 22.925 39.166 ATOM 247 H1 DG3 8 12.895 22.704 38.564 ATOM 248 C2 DG3 8 12.090 24.120 39.802 ATOM 249 N2 DG3 8 13.016 24.994 39.528 ATOM 250 1H2 DG3 8 13.733 24.818 38.833 ATOM 251 2H2 DG3 8 12.994 25.854 40.049 ATOM 252 N3 DG3 8 11.186 24.480 40.700 ATOM 253 C4 DG3 8 10.227 23.534 40.927 ATOM 254 C3* DG3 8 9.336 26.857 43.579 ATOM 255 H3* DG3 8 10.201 27.508 43.729 ATOM 256 C2* DG3 8 9.751 25.392 43.518 ATOM 257 1H2* DG3 8 10.746 25.318 43.082 ATOM 258 2H2* DG3 8 9.747 24.926 44.504 ATOM 259 O3* DG3 8 8.378 27.060 44.605 ATOM 260 H3T DG3 8 8.822 26.958 45.465 TER ATOM 261 K+ K+ 9 12.534 20.167 36.265 TER ATOM 262 O WAT 10 20.097 21.527 33.164 ATOM 263 H1 WAT 10 20.908 21.069 32.742 ATOM 264 H2 WAT 10 19.787 22.210 32.470 TER ATOM 265 O WAT 11 7.419 13.704 36.757 ATOM 266 H1 WAT 11 7.437 13.665 37.777 ATOM 267 H2 WAT 11 7.626 12.753 36.447 TER ATOM 268 O WAT 12 6.665 25.032 39.632 ATOM 269 H1 WAT 12 7.285 25.343 40.382 ATOM 270 H2 WAT 12 5.731 25.018 40.049 TER ATOM 271 O WAT 13 13.275 12.045 34.834 ATOM 272 H1 WAT 13 13.301 12.173 33.821 ATOM 273 H2 WAT 13 12.683 11.225 34.986 TER END