USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (58 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DC O5' : rot -29:sc= 0.00457 USER MOD Single : A 4 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD Single : B 1 DC O5' : rot -35:sc= 0.00351 USER MOD Single : B 4 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 -11.411 -15.997 -3.410 1.00 0.00 O ATOM 2 C5' DC A 1 -10.948 -14.701 -3.092 1.00 0.00 C ATOM 3 C4' DC A 1 -10.448 -14.656 -1.643 1.00 0.00 C ATOM 4 O4' DC A 1 -9.333 -15.530 -1.546 1.00 0.00 O ATOM 5 C3' DC A 1 -9.978 -13.246 -1.258 1.00 0.00 C ATOM 6 O3' DC A 1 -10.629 -12.878 -0.058 1.00 0.00 O ATOM 7 C2' DC A 1 -8.475 -13.425 -1.086 1.00 0.00 C ATOM 8 C1' DC A 1 -8.313 -14.903 -0.790 1.00 0.00 C ATOM 9 N1 DC A 1 -6.979 -15.327 -1.291 1.00 0.00 N ATOM 10 C2 DC A 1 -5.883 -15.176 -0.439 1.00 0.00 C ATOM 11 O2 DC A 1 -6.032 -14.869 0.742 1.00 0.00 O ATOM 12 N3 DC A 1 -4.633 -15.375 -0.947 1.00 0.00 N ATOM 13 C4 DC A 1 -4.445 -15.688 -2.237 1.00 0.00 C ATOM 14 N4 DC A 1 -3.195 -15.818 -2.691 1.00 0.00 N ATOM 15 C5 DC A 1 -5.553 -15.802 -3.143 1.00 0.00 C ATOM 16 C6 DC A 1 -6.789 -15.604 -2.626 1.00 0.00 C ATOM 0 H5' DC A 1 -11.751 -13.977 -3.230 1.00 0.00 H new ATOM 0 H5'' DC A 1 -10.143 -14.418 -3.771 1.00 0.00 H new ATOM 0 H4' DC A 1 -11.261 -14.947 -0.978 1.00 0.00 H new ATOM 0 H3' DC A 1 -10.201 -12.459 -1.979 1.00 0.00 H new ATOM 0 H2' DC A 1 -7.933 -13.137 -1.987 1.00 0.00 H new ATOM 0 H2'' DC A 1 -8.090 -12.810 -0.272 1.00 0.00 H new ATOM 0 HO5' DC A 1 -10.928 -16.658 -2.872 1.00 0.00 H new ATOM 0 H1' DC A 1 -8.383 -15.148 0.270 1.00 0.00 H new ATOM 0 H41 DC A 1 -3.030 -16.056 -3.669 1.00 0.00 H new ATOM 0 H42 DC A 1 -2.406 -15.680 -2.059 1.00 0.00 H new ATOM 0 H5 DC A 1 -5.408 -16.035 -4.188 1.00 0.00 H new ATOM 0 H6 DC A 1 -7.648 -15.665 -3.278 1.00 0.00 H new ATOM 29 P DG A 2 -10.467 -11.412 0.595 1.00 0.00 P ATOM 30 OP1 DG A 2 -11.509 -11.258 1.634 1.00 0.00 O ATOM 31 OP2 DG A 2 -10.361 -10.413 -0.492 1.00 0.00 O ATOM 32 O5' DG A 2 -9.038 -11.510 1.331 1.00 0.00 O ATOM 33 C5' DG A 2 -8.734 -12.565 2.224 1.00 0.00 C ATOM 34 C4' DG A 2 -7.758 -12.097 3.316 1.00 0.00 C ATOM 35 O4' DG A 2 -6.456 -12.154 2.752 1.00 0.00 O ATOM 36 C3' DG A 2 -8.008 -10.653 3.768 1.00 0.00 C ATOM 37 O3' DG A 2 -7.654 -10.532 5.139 1.00 0.00 O ATOM 38 C2' DG A 2 -7.040 -9.905 2.861 1.00 0.00 C ATOM 39 C1' DG A 2 -5.855 -10.875 2.817 1.00 0.00 C ATOM 40 N9 DG A 2 -5.012 -10.776 1.592 1.00 0.00 N ATOM 41 C8 DG A 2 -5.407 -10.651 0.278 1.00 0.00 C ATOM 42 N7 DG A 2 -4.424 -10.600 -0.575 1.00 0.00 N ATOM 43 C5 DG A 2 -3.288 -10.717 0.214 1.00 0.00 C ATOM 44 C6 DG A 2 -1.910 -10.692 -0.162 1.00 0.00 C ATOM 45 O6 DG A 2 -1.435 -10.562 -1.287 1.00 0.00 O ATOM 46 N1 DG A 2 -1.057 -10.836 0.928 1.00 0.00 N ATOM 47 C2 DG A 2 -1.481 -10.996 2.233 1.00 0.00 C ATOM 48 N2 DG A 2 -0.532 -11.088 3.170 1.00 0.00 N ATOM 49 N3 DG A 2 -2.778 -11.020 2.587 1.00 0.00 N ATOM 50 C4 DG A 2 -3.634 -10.866 1.537 1.00 0.00 C ATOM 0 H5' DG A 2 -8.297 -13.398 1.673 1.00 0.00 H new ATOM 0 H5'' DG A 2 -9.651 -12.933 2.684 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.886 -12.738 4.188 1.00 0.00 H new ATOM 0 H3' DG A 2 -9.035 -10.295 3.695 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.460 -9.725 1.872 1.00 0.00 H new ATOM 0 H2'' DG A 2 -6.761 -8.934 3.270 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.211 -10.667 3.671 1.00 0.00 H new ATOM 0 H8 DG A 2 -6.444 -10.600 -0.020 1.00 0.00 H new ATOM 0 H1 DG A 2 -0.052 -10.823 0.752 1.00 0.00 H new ATOM 0 H21 DG A 2 -0.792 -11.207 4.149 1.00 0.00 H new ATOM 0 H22 DG A 2 0.452 -11.039 2.906 1.00 0.00 H new ATOM 62 P DC A 3 -7.667 -9.118 5.931 1.00 0.00 P ATOM 63 OP1 DC A 3 -7.852 -9.404 7.371 1.00 0.00 O ATOM 64 OP2 DC A 3 -8.599 -8.197 5.243 1.00 0.00 O ATOM 65 O5' DC A 3 -6.163 -8.564 5.719 1.00 0.00 O ATOM 66 C5' DC A 3 -5.060 -9.230 6.304 1.00 0.00 C ATOM 67 C4' DC A 3 -3.717 -8.592 5.927 1.00 0.00 C ATOM 68 O4' DC A 3 -3.514 -8.904 4.568 1.00 0.00 O ATOM 69 C3' DC A 3 -3.600 -7.056 6.042 1.00 0.00 C ATOM 70 O3' DC A 3 -2.812 -6.701 7.168 1.00 0.00 O ATOM 71 C2' DC A 3 -2.978 -6.674 4.697 1.00 0.00 C ATOM 72 C1' DC A 3 -2.532 -8.008 4.125 1.00 0.00 C ATOM 73 N1 DC A 3 -2.552 -7.924 2.656 1.00 0.00 N ATOM 74 C2 DC A 3 -1.356 -7.730 1.976 1.00 0.00 C ATOM 75 O2 DC A 3 -0.279 -7.790 2.557 1.00 0.00 O ATOM 76 N3 DC A 3 -1.407 -7.470 0.640 1.00 0.00 N ATOM 77 C4 DC A 3 -2.577 -7.339 0.002 1.00 0.00 C ATOM 78 N4 DC A 3 -2.560 -7.193 -1.326 1.00 0.00 N ATOM 79 C5 DC A 3 -3.814 -7.424 0.726 1.00 0.00 C ATOM 80 C6 DC A 3 -3.745 -7.748 2.022 1.00 0.00 C ATOM 0 H5' DC A 3 -5.063 -10.274 5.990 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.170 -9.223 7.388 1.00 0.00 H new ATOM 0 H4' DC A 3 -2.992 -8.987 6.639 1.00 0.00 H new ATOM 0 H3' DC A 3 -4.540 -6.531 6.212 1.00 0.00 H new ATOM 0 H2' DC A 3 -3.699 -6.179 4.047 1.00 0.00 H new ATOM 0 H2'' DC A 3 -2.139 -5.990 4.822 1.00 0.00 H new ATOM 0 H1' DC A 3 -1.528 -8.303 4.429 1.00 0.00 H new ATOM 0 H41 DC A 3 -3.436 -7.091 -1.839 1.00 0.00 H new ATOM 0 H42 DC A 3 -1.671 -7.184 -1.827 1.00 0.00 H new ATOM 0 H5 DC A 3 -4.762 -7.234 0.244 1.00 0.00 H new ATOM 0 H6 DC A 3 -4.660 -7.874 2.581 1.00 0.00 H new ATOM 92 P DT A 4 -2.350 -5.180 7.496 1.00 0.00 P ATOM 93 OP1 DT A 4 -1.301 -4.791 6.527 1.00 0.00 O ATOM 94 OP2 DT A 4 -2.054 -5.114 8.944 1.00 0.00 O ATOM 95 O5' DT A 4 -3.659 -4.269 7.215 1.00 0.00 O ATOM 96 C5' DT A 4 -3.774 -2.938 7.704 1.00 0.00 C ATOM 97 C4' DT A 4 -2.718 -1.990 7.115 1.00 0.00 C ATOM 98 O4' DT A 4 -2.893 -1.998 5.718 1.00 0.00 O ATOM 99 C3' DT A 4 -2.892 -0.525 7.545 1.00 0.00 C ATOM 100 O3' DT A 4 -1.848 -0.187 8.443 1.00 0.00 O ATOM 101 C2' DT A 4 -2.825 0.254 6.223 1.00 0.00 C ATOM 102 C1' DT A 4 -2.344 -0.801 5.231 1.00 0.00 C ATOM 103 N1 DT A 4 -2.861 -0.633 3.847 1.00 0.00 N ATOM 104 C2 DT A 4 -1.940 -0.630 2.805 1.00 0.00 C ATOM 105 O2 DT A 4 -0.724 -0.616 2.977 1.00 0.00 O ATOM 106 N3 DT A 4 -2.467 -0.645 1.524 1.00 0.00 N ATOM 107 C4 DT A 4 -3.811 -0.650 1.186 1.00 0.00 C ATOM 108 O4 DT A 4 -4.146 -0.684 0.004 1.00 0.00 O ATOM 109 C5 DT A 4 -4.708 -0.612 2.324 1.00 0.00 C ATOM 110 C7 DT A 4 -6.206 -0.557 2.098 1.00 0.00 C ATOM 111 C6 DT A 4 -4.214 -0.612 3.588 1.00 0.00 C ATOM 0 H5' DT A 4 -3.682 -2.946 8.790 1.00 0.00 H new ATOM 0 H5'' DT A 4 -4.768 -2.556 7.471 1.00 0.00 H new ATOM 0 H4' DT A 4 -1.745 -2.338 7.461 1.00 0.00 H new ATOM 0 H3' DT A 4 -3.821 -0.309 8.073 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.797 0.659 5.943 1.00 0.00 H new ATOM 0 H2'' DT A 4 -2.135 1.096 6.284 1.00 0.00 H new ATOM 0 H1' DT A 4 -1.257 -0.751 5.163 1.00 0.00 H new ATOM 0 H3 DT A 4 -1.799 -0.653 0.753 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.717 -1.049 2.926 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.527 0.483 2.040 1.00 0.00 H new ATOM 0 H73 DT A 4 -6.452 -1.066 1.166 1.00 0.00 H new ATOM 0 H6 DT A 4 -4.904 -0.595 4.418 1.00 0.00 H new ATOM 124 P DA A 5 -1.683 1.293 9.071 1.00 0.00 P ATOM 125 OP1 DA A 5 -0.995 1.166 10.375 1.00 0.00 O ATOM 126 OP2 DA A 5 -2.990 1.984 8.996 1.00 0.00 O ATOM 127 O5' DA A 5 -0.676 2.014 8.036 1.00 0.00 O ATOM 128 C5' DA A 5 0.674 1.612 7.915 1.00 0.00 C ATOM 129 C4' DA A 5 1.532 2.415 6.948 1.00 0.00 C ATOM 130 O4' DA A 5 1.018 2.237 5.633 1.00 0.00 O ATOM 131 C3' DA A 5 1.403 3.873 7.352 1.00 0.00 C ATOM 132 O3' DA A 5 2.535 4.632 7.001 1.00 0.00 O ATOM 133 C2' DA A 5 0.271 4.253 6.432 1.00 0.00 C ATOM 134 C1' DA A 5 0.569 3.485 5.145 1.00 0.00 C ATOM 135 N9 DA A 5 -0.634 3.220 4.312 1.00 0.00 N ATOM 136 C8 DA A 5 -1.974 3.425 4.563 1.00 0.00 C ATOM 137 N7 DA A 5 -2.757 3.178 3.549 1.00 0.00 N ATOM 138 C5 DA A 5 -1.883 2.751 2.560 1.00 0.00 C ATOM 139 C6 DA A 5 -2.062 2.360 1.218 1.00 0.00 C ATOM 140 N6 DA A 5 -3.245 2.370 0.595 1.00 0.00 N ATOM 141 N1 DA A 5 -0.983 1.944 0.531 1.00 0.00 N ATOM 142 C2 DA A 5 0.206 1.937 1.125 1.00 0.00 C ATOM 143 N3 DA A 5 0.508 2.309 2.362 1.00 0.00 N ATOM 144 C4 DA A 5 -0.597 2.716 3.037 1.00 0.00 C ATOM 0 H5' DA A 5 0.693 0.568 7.604 1.00 0.00 H new ATOM 0 H5'' DA A 5 1.135 1.659 8.902 1.00 0.00 H new ATOM 0 H4' DA A 5 2.575 2.098 6.971 1.00 0.00 H new ATOM 0 H3' DA A 5 1.272 4.033 8.422 1.00 0.00 H new ATOM 0 H2' DA A 5 -0.695 3.972 6.850 1.00 0.00 H new ATOM 0 H2'' DA A 5 0.242 5.329 6.258 1.00 0.00 H new ATOM 0 H1' DA A 5 1.259 4.046 4.515 1.00 0.00 H new ATOM 0 H8 DA A 5 -2.345 3.762 5.520 1.00 0.00 H new ATOM 0 H61 DA A 5 -3.311 2.075 -0.379 1.00 0.00 H new ATOM 0 H62 DA A 5 -4.082 2.673 1.094 1.00 0.00 H new ATOM 0 H2 DA A 5 1.031 1.584 0.524 1.00 0.00 H new ATOM 156 P DG A 6 3.957 4.582 7.778 1.00 0.00 P ATOM 157 OP1 DG A 6 4.662 3.339 7.390 1.00 0.00 O ATOM 158 OP2 DG A 6 3.743 4.910 9.204 1.00 0.00 O ATOM 159 O5' DG A 6 4.694 5.828 7.052 1.00 0.00 O ATOM 160 C5' DG A 6 4.195 6.248 5.800 1.00 0.00 C ATOM 161 C4' DG A 6 5.022 7.195 4.938 1.00 0.00 C ATOM 162 O4' DG A 6 4.116 7.640 3.952 1.00 0.00 O ATOM 163 C3' DG A 6 5.445 8.405 5.771 1.00 0.00 C ATOM 164 O3' DG A 6 6.575 9.139 5.326 1.00 0.00 O ATOM 165 C2' DG A 6 4.222 9.301 5.616 1.00 0.00 C ATOM 166 C1' DG A 6 3.858 9.011 4.156 1.00 0.00 C ATOM 167 N9 DG A 6 2.453 9.257 3.756 1.00 0.00 N ATOM 168 C8 DG A 6 1.359 9.648 4.490 1.00 0.00 C ATOM 169 N7 DG A 6 0.255 9.730 3.802 1.00 0.00 N ATOM 170 C5 DG A 6 0.626 9.323 2.526 1.00 0.00 C ATOM 171 C6 DG A 6 -0.175 9.067 1.372 1.00 0.00 C ATOM 172 O6 DG A 6 -1.388 9.216 1.236 1.00 0.00 O ATOM 173 N1 DG A 6 0.580 8.586 0.308 1.00 0.00 N ATOM 174 C2 DG A 6 1.933 8.317 0.354 1.00 0.00 C ATOM 175 N2 DG A 6 2.507 7.852 -0.759 1.00 0.00 N ATOM 176 N3 DG A 6 2.676 8.516 1.449 1.00 0.00 N ATOM 177 C4 DG A 6 1.966 9.021 2.494 1.00 0.00 C ATOM 0 H5' DG A 6 3.231 6.726 5.977 1.00 0.00 H new ATOM 0 H5'' DG A 6 4.003 5.353 5.209 1.00 0.00 H new ATOM 0 H4' DG A 6 5.914 6.718 4.533 1.00 0.00 H new ATOM 0 H3' DG A 6 5.739 8.079 6.769 1.00 0.00 H new ATOM 0 H2' DG A 6 3.421 9.034 6.305 1.00 0.00 H new ATOM 0 H2'' DG A 6 4.452 10.353 5.786 1.00 0.00 H new ATOM 0 H1' DG A 6 4.449 9.701 3.554 1.00 0.00 H new ATOM 0 H8 DG A 6 1.410 9.868 5.546 1.00 0.00 H new ATOM 0 H1 DG A 6 0.097 8.419 -0.575 1.00 0.00 H new ATOM 0 H21 DG A 6 3.505 7.640 -0.768 1.00 0.00 H new ATOM 0 H22 DG A 6 1.947 7.709 -1.600 1.00 0.00 H new ATOM 189 P DC A 7 7.916 8.472 4.723 1.00 0.00 P ATOM 190 OP1 DC A 7 8.005 7.053 5.134 1.00 0.00 O ATOM 191 OP2 DC A 7 9.050 9.384 4.987 1.00 0.00 O ATOM 192 O5' DC A 7 7.543 8.560 3.155 1.00 0.00 O ATOM 193 C5' DC A 7 7.677 9.798 2.483 1.00 0.00 C ATOM 194 C4' DC A 7 6.947 9.840 1.134 1.00 0.00 C ATOM 195 O4' DC A 7 5.537 9.889 1.384 1.00 0.00 O ATOM 196 C3' DC A 7 7.327 11.160 0.440 1.00 0.00 C ATOM 197 O3' DC A 7 7.375 10.961 -0.966 1.00 0.00 O ATOM 198 C2' DC A 7 6.141 12.008 0.887 1.00 0.00 C ATOM 199 C1' DC A 7 5.024 11.005 0.681 1.00 0.00 C ATOM 200 N1 DC A 7 3.679 11.511 1.116 1.00 0.00 N ATOM 201 C2 DC A 7 2.618 11.445 0.196 1.00 0.00 C ATOM 202 O2 DC A 7 2.769 11.025 -0.950 1.00 0.00 O ATOM 203 N3 DC A 7 1.380 11.858 0.586 1.00 0.00 N ATOM 204 C4 DC A 7 1.173 12.393 1.794 1.00 0.00 C ATOM 205 N4 DC A 7 -0.073 12.744 2.131 1.00 0.00 N ATOM 206 C5 DC A 7 2.261 12.598 2.706 1.00 0.00 C ATOM 207 C6 DC A 7 3.483 12.150 2.326 1.00 0.00 C ATOM 0 H5' DC A 7 8.735 10.003 2.322 1.00 0.00 H new ATOM 0 H5'' DC A 7 7.292 10.593 3.121 1.00 0.00 H new ATOM 0 H4' DC A 7 7.209 8.972 0.529 1.00 0.00 H new ATOM 0 H3' DC A 7 8.298 11.593 0.681 1.00 0.00 H new ATOM 0 H2' DC A 7 6.226 12.333 1.924 1.00 0.00 H new ATOM 0 H2'' DC A 7 6.015 12.905 0.281 1.00 0.00 H new ATOM 0 H1' DC A 7 4.794 10.768 -0.358 1.00 0.00 H new ATOM 0 H41 DC A 7 -0.257 13.154 3.047 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.839 12.602 1.472 1.00 0.00 H new ATOM 0 H5 DC A 7 2.113 13.089 3.656 1.00 0.00 H new ATOM 0 H6 DC A 7 4.325 12.296 2.986 1.00 0.00 H new ATOM 219 P DG A 8 7.883 12.105 -1.994 1.00 0.00 P ATOM 220 OP1 DG A 8 9.145 11.635 -2.606 1.00 0.00 O ATOM 221 OP2 DG A 8 7.848 13.415 -1.307 1.00 0.00 O ATOM 222 O5' DG A 8 6.735 12.091 -3.136 1.00 0.00 O ATOM 223 C5' DG A 8 5.378 12.334 -2.819 1.00 0.00 C ATOM 224 C4' DG A 8 4.820 13.603 -3.425 1.00 0.00 C ATOM 225 O4' DG A 8 3.505 13.558 -2.940 1.00 0.00 O ATOM 226 C3' DG A 8 5.363 14.923 -2.891 1.00 0.00 C ATOM 227 O3' DG A 8 6.414 15.424 -3.689 1.00 0.00 O ATOM 228 C2' DG A 8 4.119 15.811 -2.993 1.00 0.00 C ATOM 229 C1' DG A 8 2.961 14.818 -3.162 1.00 0.00 C ATOM 230 N9 DG A 8 1.933 14.966 -2.113 1.00 0.00 N ATOM 231 C8 DG A 8 2.114 14.882 -0.758 1.00 0.00 C ATOM 232 N7 DG A 8 1.018 14.994 -0.064 1.00 0.00 N ATOM 233 C5 DG A 8 0.031 15.149 -1.030 1.00 0.00 C ATOM 234 C6 DG A 8 -1.380 15.289 -0.880 1.00 0.00 C ATOM 235 O6 DG A 8 -2.033 15.296 0.160 1.00 0.00 O ATOM 236 N1 DG A 8 -2.031 15.432 -2.102 1.00 0.00 N ATOM 237 C2 DG A 8 -1.401 15.411 -3.333 1.00 0.00 C ATOM 238 N2 DG A 8 -2.174 15.539 -4.416 1.00 0.00 N ATOM 239 N3 DG A 8 -0.073 15.268 -3.477 1.00 0.00 N ATOM 240 C4 DG A 8 0.583 15.145 -2.291 1.00 0.00 C ATOM 0 H5' DG A 8 5.273 12.385 -1.735 1.00 0.00 H new ATOM 0 H5'' DG A 8 4.780 11.488 -3.158 1.00 0.00 H new ATOM 0 H4' DG A 8 5.027 13.608 -4.495 1.00 0.00 H new ATOM 0 H3' DG A 8 5.794 14.853 -1.892 1.00 0.00 H new ATOM 0 H2' DG A 8 3.992 16.423 -2.100 1.00 0.00 H new ATOM 0 H2'' DG A 8 4.185 16.494 -3.840 1.00 0.00 H new ATOM 0 HO3' DG A 8 6.734 16.271 -3.315 1.00 0.00 H new ATOM 0 H1' DG A 8 2.512 14.977 -4.142 1.00 0.00 H new ATOM 0 H8 DG A 8 3.083 14.735 -0.304 1.00 0.00 H new ATOM 0 H1 DG A 8 -3.043 15.561 -2.089 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.755 15.529 -5.346 1.00 0.00 H new ATOM 0 H22 DG A 8 -3.183 15.646 -4.313 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -11.542 17.871 -2.684 1.00 0.00 O ATOM 255 C5' DC B 1 -11.037 16.555 -2.763 1.00 0.00 C ATOM 256 C4' DC B 1 -9.872 16.490 -3.758 1.00 0.00 C ATOM 257 O4' DC B 1 -8.825 17.297 -3.242 1.00 0.00 O ATOM 258 C3' DC B 1 -9.338 15.056 -3.893 1.00 0.00 C ATOM 259 O3' DC B 1 -9.314 14.717 -5.266 1.00 0.00 O ATOM 260 C2' DC B 1 -7.943 15.155 -3.285 1.00 0.00 C ATOM 261 C1' DC B 1 -7.593 16.624 -3.422 1.00 0.00 C ATOM 262 N1 DC B 1 -6.654 16.981 -2.326 1.00 0.00 N ATOM 263 C2 DC B 1 -5.289 16.791 -2.547 1.00 0.00 C ATOM 264 O2 DC B 1 -4.858 16.495 -3.660 1.00 0.00 O ATOM 265 N3 DC B 1 -4.434 16.939 -1.496 1.00 0.00 N ATOM 266 C4 DC B 1 -4.883 17.237 -0.268 1.00 0.00 C ATOM 267 N4 DC B 1 -4.002 17.317 0.734 1.00 0.00 N ATOM 268 C5 DC B 1 -6.287 17.390 -0.006 1.00 0.00 C ATOM 269 C6 DC B 1 -7.125 17.244 -1.060 1.00 0.00 C ATOM 0 H5' DC B 1 -11.828 15.873 -3.074 1.00 0.00 H new ATOM 0 H5'' DC B 1 -10.702 16.227 -1.779 1.00 0.00 H new ATOM 0 H4' DC B 1 -10.216 16.831 -4.735 1.00 0.00 H new ATOM 0 H3' DC B 1 -9.931 14.285 -3.401 1.00 0.00 H new ATOM 0 H2' DC B 1 -7.938 14.838 -2.242 1.00 0.00 H new ATOM 0 H2'' DC B 1 -7.230 14.523 -3.814 1.00 0.00 H new ATOM 0 HO5' DC B 1 -10.806 18.510 -2.784 1.00 0.00 H new ATOM 0 H1' DC B 1 -7.125 16.876 -4.373 1.00 0.00 H new ATOM 0 H41 DC B 1 -4.321 17.542 1.676 1.00 0.00 H new ATOM 0 H42 DC B 1 -3.011 17.153 0.556 1.00 0.00 H new ATOM 0 H5 DC B 1 -6.657 17.611 0.984 1.00 0.00 H new ATOM 0 H6 DC B 1 -8.190 17.336 -0.903 1.00 0.00 H new ATOM 282 P DG B 2 -8.900 13.247 -5.785 1.00 0.00 P ATOM 283 OP1 DG B 2 -9.308 13.134 -7.203 1.00 0.00 O ATOM 284 OP2 DG B 2 -9.371 12.244 -4.804 1.00 0.00 O ATOM 285 O5' DG B 2 -7.290 13.286 -5.731 1.00 0.00 O ATOM 286 C5' DG B 2 -6.556 14.346 -6.314 1.00 0.00 C ATOM 287 C4' DG B 2 -5.179 13.867 -6.798 1.00 0.00 C ATOM 288 O4' DG B 2 -4.349 13.772 -5.652 1.00 0.00 O ATOM 289 C3' DG B 2 -5.214 12.486 -7.460 1.00 0.00 C ATOM 290 O3' DG B 2 -4.200 12.451 -8.455 1.00 0.00 O ATOM 291 C2' DG B 2 -4.882 11.593 -6.270 1.00 0.00 C ATOM 292 C1' DG B 2 -3.853 12.452 -5.529 1.00 0.00 C ATOM 293 N9 DG B 2 -3.779 12.208 -4.063 1.00 0.00 N ATOM 294 C8 DG B 2 -4.808 12.111 -3.153 1.00 0.00 C ATOM 295 N7 DG B 2 -4.420 11.991 -1.915 1.00 0.00 N ATOM 296 C5 DG B 2 -3.034 12.011 -1.993 1.00 0.00 C ATOM 297 C6 DG B 2 -2.056 11.918 -0.955 1.00 0.00 C ATOM 298 O6 DG B 2 -2.238 11.849 0.257 1.00 0.00 O ATOM 299 N1 DG B 2 -0.755 11.910 -1.449 1.00 0.00 N ATOM 300 C2 DG B 2 -0.429 12.046 -2.784 1.00 0.00 C ATOM 301 N2 DG B 2 0.868 11.980 -3.100 1.00 0.00 N ATOM 302 N3 DG B 2 -1.346 12.198 -3.753 1.00 0.00 N ATOM 303 C4 DG B 2 -2.630 12.154 -3.301 1.00 0.00 C ATOM 0 H5' DG B 2 -6.430 15.148 -5.587 1.00 0.00 H new ATOM 0 H5'' DG B 2 -7.115 14.761 -7.153 1.00 0.00 H new ATOM 0 H4' DG B 2 -4.819 14.576 -7.544 1.00 0.00 H new ATOM 0 H3' DG B 2 -6.141 12.203 -7.958 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.758 11.381 -5.658 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.470 10.632 -6.579 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.869 12.242 -5.948 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.849 12.133 -3.441 1.00 0.00 H new ATOM 0 H1 DG B 2 0.008 11.796 -0.781 1.00 0.00 H new ATOM 0 H21 DG B 2 1.161 12.075 -4.072 1.00 0.00 H new ATOM 0 H22 DG B 2 1.564 11.835 -2.369 1.00 0.00 H new ATOM 315 P DC B 3 -3.833 11.116 -9.294 1.00 0.00 P ATOM 316 OP1 DC B 3 -3.207 11.536 -10.567 1.00 0.00 O ATOM 317 OP2 DC B 3 -5.020 10.232 -9.318 1.00 0.00 O ATOM 318 O5' DC B 3 -2.697 10.411 -8.383 1.00 0.00 O ATOM 319 C5' DC B 3 -1.413 10.991 -8.238 1.00 0.00 C ATOM 320 C4' DC B 3 -0.505 10.174 -7.308 1.00 0.00 C ATOM 321 O4' DC B 3 -1.017 10.362 -6.010 1.00 0.00 O ATOM 322 C3' DC B 3 -0.481 8.648 -7.532 1.00 0.00 C ATOM 323 O3' DC B 3 0.717 8.216 -8.149 1.00 0.00 O ATOM 324 C2' DC B 3 -0.638 8.091 -6.114 1.00 0.00 C ATOM 325 C1' DC B 3 -0.474 9.324 -5.238 1.00 0.00 C ATOM 326 N1 DC B 3 -1.254 9.142 -4.005 1.00 0.00 N ATOM 327 C2 DC B 3 -0.605 8.749 -2.838 1.00 0.00 C ATOM 328 O2 DC B 3 0.620 8.691 -2.771 1.00 0.00 O ATOM 329 N3 DC B 3 -1.370 8.428 -1.758 1.00 0.00 N ATOM 330 C4 DC B 3 -2.706 8.399 -1.831 1.00 0.00 C ATOM 331 N4 DC B 3 -3.394 8.230 -0.698 1.00 0.00 N ATOM 332 C5 DC B 3 -3.368 8.648 -3.079 1.00 0.00 C ATOM 333 C6 DC B 3 -2.610 9.053 -4.102 1.00 0.00 C ATOM 0 H5' DC B 3 -1.516 12.002 -7.845 1.00 0.00 H new ATOM 0 H5'' DC B 3 -0.943 11.076 -9.218 1.00 0.00 H new ATOM 0 H4' DC B 3 0.511 10.524 -7.493 1.00 0.00 H new ATOM 0 H3' DC B 3 -1.261 8.305 -8.212 1.00 0.00 H new ATOM 0 H2' DC B 3 -1.611 7.622 -5.971 1.00 0.00 H new ATOM 0 H2'' DC B 3 0.116 7.336 -5.892 1.00 0.00 H new ATOM 0 H1' DC B 3 0.558 9.520 -4.949 1.00 0.00 H new ATOM 0 H41 DC B 3 -4.413 8.203 -0.720 1.00 0.00 H new ATOM 0 H42 DC B 3 -2.900 8.128 0.188 1.00 0.00 H new ATOM 0 H5 DC B 3 -4.434 8.514 -3.187 1.00 0.00 H new ATOM 0 H6 DC B 3 -3.087 9.318 -5.034 1.00 0.00 H new ATOM 345 P DT B 4 0.884 6.714 -8.736 1.00 0.00 P ATOM 346 OP1 DT B 4 1.895 6.771 -9.814 1.00 0.00 O ATOM 347 OP2 DT B 4 -0.459 6.163 -9.027 1.00 0.00 O ATOM 348 O5' DT B 4 1.509 5.850 -7.524 1.00 0.00 O ATOM 349 C5' DT B 4 2.003 4.543 -7.763 1.00 0.00 C ATOM 350 C4' DT B 4 2.512 3.899 -6.470 1.00 0.00 C ATOM 351 O4' DT B 4 1.402 3.677 -5.625 1.00 0.00 O ATOM 352 C3' DT B 4 3.136 2.521 -6.738 1.00 0.00 C ATOM 353 O3' DT B 4 4.515 2.575 -6.411 1.00 0.00 O ATOM 354 C2' DT B 4 2.351 1.578 -5.821 1.00 0.00 C ATOM 355 C1' DT B 4 1.713 2.551 -4.835 1.00 0.00 C ATOM 356 N1 DT B 4 0.439 2.066 -4.238 1.00 0.00 N ATOM 357 C2 DT B 4 0.373 1.948 -2.852 1.00 0.00 C ATOM 358 O2 DT B 4 1.360 1.984 -2.122 1.00 0.00 O ATOM 359 N3 DT B 4 -0.894 1.785 -2.317 1.00 0.00 N ATOM 360 C4 DT B 4 -2.082 1.692 -3.020 1.00 0.00 C ATOM 361 O4 DT B 4 -3.148 1.608 -2.413 1.00 0.00 O ATOM 362 C5 DT B 4 -1.916 1.706 -4.462 1.00 0.00 C ATOM 363 C7 DT B 4 -3.132 1.544 -5.353 1.00 0.00 C ATOM 364 C6 DT B 4 -0.688 1.890 -5.011 1.00 0.00 C ATOM 0 H5' DT B 4 2.810 4.584 -8.494 1.00 0.00 H new ATOM 0 H5'' DT B 4 1.214 3.926 -8.194 1.00 0.00 H new ATOM 0 H4' DT B 4 3.257 4.562 -6.030 1.00 0.00 H new ATOM 0 H3' DT B 4 3.081 2.191 -7.775 1.00 0.00 H new ATOM 0 H2' DT B 4 1.604 1.004 -6.369 1.00 0.00 H new ATOM 0 H2'' DT B 4 3.001 0.859 -5.322 1.00 0.00 H new ATOM 0 H1' DT B 4 2.394 2.722 -4.001 1.00 0.00 H new ATOM 0 H3 DT B 4 -0.958 1.728 -1.301 1.00 0.00 H new ATOM 0 H71 DT B 4 -2.971 2.078 -6.289 1.00 0.00 H new ATOM 0 H72 DT B 4 -3.292 0.486 -5.561 1.00 0.00 H new ATOM 0 H73 DT B 4 -4.009 1.951 -4.850 1.00 0.00 H new ATOM 0 H6 DT B 4 -0.592 1.899 -6.087 1.00 0.00 H new ATOM 377 P DA B 5 5.553 1.410 -6.837 1.00 0.00 P ATOM 378 OP1 DA B 5 6.908 2.004 -6.869 1.00 0.00 O ATOM 379 OP2 DA B 5 5.028 0.731 -8.042 1.00 0.00 O ATOM 380 O5' DA B 5 5.493 0.360 -5.613 1.00 0.00 O ATOM 381 C5' DA B 5 6.151 0.607 -4.383 1.00 0.00 C ATOM 382 C4' DA B 5 6.120 -0.512 -3.336 1.00 0.00 C ATOM 383 O4' DA B 5 4.866 -0.444 -2.630 1.00 0.00 O ATOM 384 C3' DA B 5 6.256 -1.832 -4.096 1.00 0.00 C ATOM 385 O3' DA B 5 6.977 -2.831 -3.413 1.00 0.00 O ATOM 386 C2' DA B 5 4.773 -2.133 -4.107 1.00 0.00 C ATOM 387 C1' DA B 5 4.137 -1.646 -2.834 1.00 0.00 C ATOM 388 N9 DA B 5 2.665 -1.408 -2.914 1.00 0.00 N ATOM 389 C8 DA B 5 1.784 -1.509 -3.978 1.00 0.00 C ATOM 390 N7 DA B 5 0.528 -1.396 -3.655 1.00 0.00 N ATOM 391 C5 DA B 5 0.562 -1.254 -2.279 1.00 0.00 C ATOM 392 C6 DA B 5 -0.454 -1.188 -1.311 1.00 0.00 C ATOM 393 N6 DA B 5 -1.751 -1.210 -1.636 1.00 0.00 N ATOM 394 N1 DA B 5 -0.098 -1.137 -0.015 1.00 0.00 N ATOM 395 C2 DA B 5 1.195 -1.135 0.303 1.00 0.00 C ATOM 396 N3 DA B 5 2.244 -1.184 -0.513 1.00 0.00 N ATOM 397 C4 DA B 5 1.854 -1.251 -1.815 1.00 0.00 C ATOM 0 H5' DA B 5 5.711 1.499 -3.937 1.00 0.00 H new ATOM 0 H5'' DA B 5 7.194 0.840 -4.598 1.00 0.00 H new ATOM 0 H4' DA B 5 6.925 -0.421 -2.607 1.00 0.00 H new ATOM 0 H3' DA B 5 6.797 -1.788 -5.042 1.00 0.00 H new ATOM 0 H2' DA B 5 4.303 -1.652 -4.965 1.00 0.00 H new ATOM 0 H2'' DA B 5 4.613 -3.206 -4.216 1.00 0.00 H new ATOM 0 H1' DA B 5 4.190 -2.375 -2.025 1.00 0.00 H new ATOM 0 H8 DA B 5 2.113 -1.669 -4.994 1.00 0.00 H new ATOM 0 H61 DA B 5 -2.461 -1.160 -0.905 1.00 0.00 H new ATOM 0 H62 DA B 5 -2.030 -1.277 -2.615 1.00 0.00 H new ATOM 0 H2 DA B 5 1.421 -1.088 1.358 1.00 0.00 H new ATOM 409 P DG B 6 8.568 -3.101 -3.658 1.00 0.00 P ATOM 410 OP1 DG B 6 9.323 -1.995 -3.030 1.00 0.00 O ATOM 411 OP2 DG B 6 8.775 -3.427 -5.086 1.00 0.00 O ATOM 412 O5' DG B 6 8.807 -4.451 -2.785 1.00 0.00 O ATOM 413 C5' DG B 6 7.689 -4.997 -2.125 1.00 0.00 C ATOM 414 C4' DG B 6 7.807 -6.111 -1.103 1.00 0.00 C ATOM 415 O4' DG B 6 6.481 -6.532 -0.841 1.00 0.00 O ATOM 416 C3' DG B 6 8.591 -7.284 -1.654 1.00 0.00 C ATOM 417 O3' DG B 6 9.395 -7.752 -0.576 1.00 0.00 O ATOM 418 C2' DG B 6 7.456 -8.141 -2.228 1.00 0.00 C ATOM 419 C1' DG B 6 6.311 -7.873 -1.252 1.00 0.00 C ATOM 420 N9 DG B 6 4.923 -7.964 -1.770 1.00 0.00 N ATOM 421 C8 DG B 6 4.422 -8.120 -3.041 1.00 0.00 C ATOM 422 N7 DG B 6 3.119 -8.147 -3.106 1.00 0.00 N ATOM 423 C5 DG B 6 2.716 -7.959 -1.791 1.00 0.00 C ATOM 424 C6 DG B 6 1.408 -7.828 -1.232 1.00 0.00 C ATOM 425 O6 DG B 6 0.327 -7.862 -1.816 1.00 0.00 O ATOM 426 N1 DG B 6 1.445 -7.637 0.147 1.00 0.00 N ATOM 427 C2 DG B 6 2.602 -7.538 0.898 1.00 0.00 C ATOM 428 N2 DG B 6 2.491 -7.369 2.219 1.00 0.00 N ATOM 429 N3 DG B 6 3.825 -7.619 0.365 1.00 0.00 N ATOM 430 C4 DG B 6 3.813 -7.835 -0.975 1.00 0.00 C ATOM 0 H5' DG B 6 7.014 -5.357 -2.902 1.00 0.00 H new ATOM 0 H5'' DG B 6 7.187 -4.168 -1.626 1.00 0.00 H new ATOM 0 H4' DG B 6 8.326 -5.759 -0.212 1.00 0.00 H new ATOM 0 H3' DG B 6 9.328 -7.164 -2.448 1.00 0.00 H new ATOM 0 H2' DG B 6 7.199 -7.845 -3.245 1.00 0.00 H new ATOM 0 H2'' DG B 6 7.722 -9.197 -2.261 1.00 0.00 H new ATOM 0 H1' DG B 6 6.383 -8.651 -0.492 1.00 0.00 H new ATOM 0 H8 DG B 6 5.054 -8.212 -3.912 1.00 0.00 H new ATOM 0 H1 DG B 6 0.554 -7.565 0.639 1.00 0.00 H new ATOM 0 H21 DG B 6 3.329 -7.293 2.796 1.00 0.00 H new ATOM 0 H22 DG B 6 1.568 -7.316 2.651 1.00 0.00 H new ATOM 442 P DC B 7 9.660 -9.293 -0.164 1.00 0.00 P ATOM 443 OP1 DC B 7 10.851 -9.321 0.714 1.00 0.00 O ATOM 444 OP2 DC B 7 9.627 -10.149 -1.370 1.00 0.00 O ATOM 445 O5' DC B 7 8.369 -9.608 0.750 1.00 0.00 O ATOM 446 C5' DC B 7 8.092 -8.830 1.904 1.00 0.00 C ATOM 447 C4' DC B 7 6.870 -9.353 2.667 1.00 0.00 C ATOM 448 O4' DC B 7 5.744 -9.300 1.796 1.00 0.00 O ATOM 449 C3' DC B 7 7.058 -10.814 3.106 1.00 0.00 C ATOM 450 O3' DC B 7 6.540 -10.954 4.424 1.00 0.00 O ATOM 451 C2' DC B 7 6.200 -11.504 2.049 1.00 0.00 C ATOM 452 C1' DC B 7 5.047 -10.516 1.947 1.00 0.00 C ATOM 453 N1 DC B 7 4.076 -10.783 0.839 1.00 0.00 N ATOM 454 C2 DC B 7 2.702 -10.713 1.120 1.00 0.00 C ATOM 455 O2 DC B 7 2.278 -10.524 2.259 1.00 0.00 O ATOM 456 N3 DC B 7 1.812 -10.859 0.097 1.00 0.00 N ATOM 457 C4 DC B 7 2.226 -11.110 -1.153 1.00 0.00 C ATOM 458 N4 DC B 7 1.313 -11.216 -2.123 1.00 0.00 N ATOM 459 C5 DC B 7 3.620 -11.255 -1.455 1.00 0.00 C ATOM 460 C6 DC B 7 4.495 -11.092 -0.438 1.00 0.00 C ATOM 0 H5' DC B 7 7.921 -7.794 1.611 1.00 0.00 H new ATOM 0 H5'' DC B 7 8.961 -8.835 2.562 1.00 0.00 H new ATOM 0 H4' DC B 7 6.731 -8.736 3.555 1.00 0.00 H new ATOM 0 H3' DC B 7 8.075 -11.202 3.156 1.00 0.00 H new ATOM 0 H2' DC B 7 6.726 -11.627 1.102 1.00 0.00 H new ATOM 0 H2'' DC B 7 5.872 -12.495 2.363 1.00 0.00 H new ATOM 0 H1' DC B 7 4.380 -10.555 2.809 1.00 0.00 H new ATOM 0 H41 DC B 7 1.607 -11.407 -3.081 1.00 0.00 H new ATOM 0 H42 DC B 7 0.323 -11.106 -1.905 1.00 0.00 H new ATOM 0 H5 DC B 7 3.957 -11.485 -2.455 1.00 0.00 H new ATOM 0 H6 DC B 7 5.551 -11.207 -0.631 1.00 0.00 H new ATOM 472 P DG B 8 6.658 -12.324 5.282 1.00 0.00 P ATOM 473 OP1 DG B 8 7.561 -12.069 6.426 1.00 0.00 O ATOM 474 OP2 DG B 8 6.942 -13.447 4.361 1.00 0.00 O ATOM 475 O5' DG B 8 5.156 -12.510 5.856 1.00 0.00 O ATOM 476 C5' DG B 8 4.037 -12.405 4.999 1.00 0.00 C ATOM 477 C4' DG B 8 3.068 -13.557 5.102 1.00 0.00 C ATOM 478 O4' DG B 8 2.152 -13.191 4.103 1.00 0.00 O ATOM 479 C3' DG B 8 3.596 -14.913 4.650 1.00 0.00 C ATOM 480 O3' DG B 8 4.058 -15.689 5.736 1.00 0.00 O ATOM 481 C2' DG B 8 2.337 -15.521 4.028 1.00 0.00 C ATOM 482 C1' DG B 8 1.396 -14.324 3.836 1.00 0.00 C ATOM 483 N9 DG B 8 0.970 -14.176 2.431 1.00 0.00 N ATOM 484 C8 DG B 8 1.772 -14.035 1.328 1.00 0.00 C ATOM 485 N7 DG B 8 1.121 -13.947 0.203 1.00 0.00 N ATOM 486 C5 DG B 8 -0.214 -14.019 0.588 1.00 0.00 C ATOM 487 C6 DG B 8 -1.400 -13.976 -0.204 1.00 0.00 C ATOM 488 O6 DG B 8 -1.492 -13.860 -1.423 1.00 0.00 O ATOM 489 N1 DG B 8 -2.555 -14.084 0.564 1.00 0.00 N ATOM 490 C2 DG B 8 -2.575 -14.204 1.941 1.00 0.00 C ATOM 491 N2 DG B 8 -3.772 -14.266 2.532 1.00 0.00 N ATOM 492 N3 DG B 8 -1.460 -14.254 2.689 1.00 0.00 N ATOM 493 C4 DG B 8 -0.318 -14.158 1.953 1.00 0.00 C ATOM 0 H5' DG B 8 4.388 -12.331 3.970 1.00 0.00 H new ATOM 0 H5'' DG B 8 3.508 -11.479 5.223 1.00 0.00 H new ATOM 0 H4' DG B 8 2.745 -13.686 6.135 1.00 0.00 H new ATOM 0 H3' DG B 8 4.453 -14.855 3.979 1.00 0.00 H new ATOM 0 H2' DG B 8 2.558 -16.010 3.079 1.00 0.00 H new ATOM 0 H2'' DG B 8 1.895 -16.275 4.680 1.00 0.00 H new ATOM 0 HO3' DG B 8 4.387 -16.551 5.406 1.00 0.00 H new ATOM 0 H1' DG B 8 0.523 -14.461 4.474 1.00 0.00 H new ATOM 0 H8 DG B 8 2.850 -14.000 1.387 1.00 0.00 H new ATOM 0 H1 DG B 8 -3.451 -14.074 0.076 1.00 0.00 H new ATOM 0 H21 DG B 8 -3.836 -14.355 3.546 1.00 0.00 H new ATOM 0 H22 DG B 8 -4.621 -14.224 1.969 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -4.581 -3.834 3.585 1.00 0.00 C HETATM 508 C2 TOT A 9 -5.979 -3.901 3.567 1.00 0.00 C HETATM 509 C3 TOT A 9 -6.646 -4.007 2.340 1.00 0.00 C HETATM 510 C4 TOT A 9 -5.909 -4.044 1.144 1.00 0.00 C HETATM 511 N5 TOT A 9 -3.645 -4.017 0.050 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.096 -3.954 -1.362 1.00 0.00 C HETATM 513 C7 TOT A 9 -2.359 -4.107 0.487 1.00 0.00 C HETATM 514 C8 TOT A 9 -1.245 -4.320 -0.452 1.00 0.00 C HETATM 515 S9 TOT A 9 -2.171 -3.963 2.120 1.00 0.00 S HETATM 516 C10 TOT A 9 -3.843 -3.904 2.383 1.00 0.00 C HETATM 517 C11 TOT A 9 -4.494 -3.993 1.148 1.00 0.00 C HETATM 518 C12 TOT A 9 2.487 -4.510 -1.149 1.00 0.00 C HETATM 519 C13 TOT A 9 3.378 -4.783 -2.214 1.00 0.00 C HETATM 520 C14 TOT A 9 2.870 -5.094 -3.475 1.00 0.00 C HETATM 521 C15 TOT A 9 1.539 -4.821 -3.777 1.00 0.00 C HETATM 522 C16 TOT A 9 0.640 -4.511 -2.745 1.00 0.00 C HETATM 523 C17 TOT A 9 1.078 -4.488 -1.395 1.00 0.00 C HETATM 524 C18 TOT A 9 0.166 -4.449 -0.290 1.00 0.00 C HETATM 525 C19 TOT A 9 0.722 -4.551 0.996 1.00 0.00 C HETATM 526 C20 TOT A 9 2.085 -4.369 1.192 1.00 0.00 C HETATM 527 N21 TOT A 9 2.956 -4.288 0.149 1.00 0.00 N HETATM 528 C22 TOT A 9 4.321 -4.019 0.659 1.00 0.00 C HETATM 529 C23 TOT A 9 5.300 -2.971 0.135 1.00 0.00 C HETATM 530 C24 TOT A 9 6.490 -2.923 1.126 1.00 0.00 C HETATM 531 N25 TOT A 9 7.394 -1.739 1.026 1.00 0.00 N HETATM 532 C26 TOT A 9 6.685 -0.428 1.159 1.00 0.00 C HETATM 533 C27 TOT A 9 5.847 -0.267 2.448 1.00 0.00 C HETATM 534 C28 TOT A 9 8.098 -1.756 -0.275 1.00 0.00 C HETATM 535 C29 TOT A 9 8.435 -1.864 2.080 1.00 0.00 C HETATM 536 C31 TOT A 9 -1.908 4.913 -5.944 1.00 0.00 C HETATM 537 C32 TOT A 9 -3.008 5.055 -6.801 1.00 0.00 C HETATM 538 C33 TOT A 9 -4.279 5.278 -6.256 1.00 0.00 C HETATM 539 C34 TOT A 9 -4.451 5.288 -4.863 1.00 0.00 C HETATM 540 N35 TOT A 9 -3.370 5.118 -2.598 1.00 0.00 N HETATM 541 C36 TOT A 9 -4.598 5.038 -1.765 1.00 0.00 C HETATM 542 C37 TOT A 9 -2.092 5.154 -2.138 1.00 0.00 C HETATM 543 C38 TOT A 9 -1.815 5.214 -0.698 1.00 0.00 C HETATM 544 S39 TOT A 9 -0.924 5.129 -3.302 1.00 0.00 S HETATM 545 C40 TOT A 9 -2.071 5.044 -4.547 1.00 0.00 C HETATM 546 C41 TOT A 9 -3.347 5.167 -3.985 1.00 0.00 C HETATM 547 C42 TOT A 9 0.596 5.721 2.156 1.00 0.00 C HETATM 548 C43 TOT A 9 0.668 6.365 3.403 1.00 0.00 C HETATM 549 C44 TOT A 9 -0.489 6.734 4.083 1.00 0.00 C HETATM 550 C45 TOT A 9 -1.730 6.529 3.477 1.00 0.00 C HETATM 551 C46 TOT A 9 -1.800 6.101 2.135 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.628 5.689 1.442 1.00 0.00 C HETATM 553 C48 TOT A 9 -0.624 5.248 0.080 1.00 0.00 C HETATM 554 C49 TOT A 9 0.610 4.833 -0.474 1.00 0.00 C HETATM 555 C50 TOT A 9 1.756 4.733 0.321 1.00 0.00 C HETATM 556 N51 TOT A 9 1.733 5.130 1.626 1.00 0.00 N HETATM 557 C52 TOT A 9 2.977 4.901 2.387 1.00 0.00 C HETATM 558 C53 TOT A 9 3.715 3.580 2.119 1.00 0.00 C HETATM 559 C54 TOT A 9 4.688 3.333 3.277 1.00 0.00 C HETATM 560 N55 TOT A 9 5.705 2.265 3.047 1.00 0.00 N HETATM 561 C56 TOT A 9 5.021 1.035 2.530 1.00 0.00 C HETATM 562 C58 TOT A 9 6.346 2.024 4.367 1.00 0.00 C HETATM 563 C59 TOT A 9 6.738 2.770 2.105 1.00 0.00 C HETATM 0 H593 TOT A 9 6.268 3.038 1.159 1.00 0.00 H new HETATM 0 H592 TOT A 9 7.221 3.649 2.532 1.00 0.00 H new HETATM 0 H591 TOT A 9 7.484 1.994 1.933 1.00 0.00 H new HETATM 0 H583 TOT A 9 6.812 2.944 4.718 1.00 0.00 H new HETATM 0 H582 TOT A 9 5.591 1.703 5.085 1.00 0.00 H new HETATM 0 H581 TOT A 9 7.105 1.248 4.267 1.00 0.00 H new HETATM 0 H562 TOT A 9 4.644 1.256 1.531 1.00 0.00 H new HETATM 0 H561 TOT A 9 4.154 0.843 3.163 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.209 4.265 3.495 1.00 0.00 H new HETATM 0 H541 TOT A 9 4.110 3.075 4.165 1.00 0.00 H new HETATM 0 H532 TOT A 9 3.005 2.757 2.037 1.00 0.00 H new HETATM 0 H531 TOT A 9 4.254 3.631 1.173 1.00 0.00 H new HETATM 0 H522 TOT A 9 3.662 5.722 2.176 1.00 0.00 H new HETATM 0 H521 TOT A 9 2.740 4.949 3.450 1.00 0.00 H new HETATM 0 H363 TOT A 9 -4.574 4.127 -1.168 1.00 0.00 H new HETATM 0 H362 TOT A 9 -4.647 5.904 -1.104 1.00 0.00 H new HETATM 0 H361 TOT A 9 -5.476 5.025 -2.411 1.00 0.00 H new HETATM 0 H293 TOT A 9 7.959 -1.892 3.060 1.00 0.00 H new HETATM 0 H292 TOT A 9 9.001 -2.783 1.925 1.00 0.00 H new HETATM 0 H291 TOT A 9 9.110 -1.009 2.028 1.00 0.00 H new HETATM 0 H283 TOT A 9 8.688 -2.669 -0.357 1.00 0.00 H new HETATM 0 H282 TOT A 9 7.368 -1.722 -1.084 1.00 0.00 H new HETATM 0 H281 TOT A 9 8.757 -0.890 -0.344 1.00 0.00 H new HETATM 0 H272 TOT A 9 5.168 -1.116 2.531 1.00 0.00 H new HETATM 0 H271 TOT A 9 6.517 -0.309 3.307 1.00 0.00 H new HETATM 0 H262 TOT A 9 7.423 0.373 1.121 1.00 0.00 H new HETATM 0 H261 TOT A 9 6.029 -0.298 0.298 1.00 0.00 H new HETATM 0 H242 TOT A 9 6.091 -2.963 2.140 1.00 0.00 H new HETATM 0 H241 TOT A 9 7.089 -3.822 0.983 1.00 0.00 H new HETATM 0 H232 TOT A 9 5.643 -3.231 -0.866 1.00 0.00 H new HETATM 0 H231 TOT A 9 4.819 -1.996 0.064 1.00 0.00 H new HETATM 0 H222 TOT A 9 4.197 -3.797 1.719 1.00 0.00 H new HETATM 0 H221 TOT A 9 4.849 -4.970 0.592 1.00 0.00 H new HETATM 0 H8 TOT A 9 -1.567 -4.395 -1.491 1.00 0.00 H new HETATM 0 H63 TOT A 9 -3.664 -3.077 -1.843 1.00 0.00 H new HETATM 0 H62 TOT A 9 -3.773 -4.853 -1.888 1.00 0.00 H new HETATM 0 H61 TOT A 9 -5.183 -3.886 -1.394 1.00 0.00 H new HETATM 0 H50 TOT A 9 2.676 4.334 -0.106 1.00 0.00 H new HETATM 0 H49 TOT A 9 0.668 4.588 -1.535 1.00 0.00 H new HETATM 0 H46 TOT A 9 -2.762 6.086 1.623 1.00 0.00 H new HETATM 0 H45 TOT A 9 -2.646 6.700 4.042 1.00 0.00 H new HETATM 0 H44 TOT A 9 -0.427 7.178 5.077 1.00 0.00 H new HETATM 0 H43 TOT A 9 1.642 6.578 3.843 1.00 0.00 H new HETATM 0 H4 TOT A 9 -6.438 -4.113 0.193 1.00 0.00 H new HETATM 0 H38 TOT A 9 -2.720 5.238 -0.091 1.00 0.00 H new HETATM 0 H34 TOT A 9 -5.454 5.391 -4.449 1.00 0.00 H new HETATM 0 H33 TOT A 9 -5.133 5.444 -6.913 1.00 0.00 H new HETATM 0 H32 TOT A 9 -2.876 4.993 -7.881 1.00 0.00 H new HETATM 0 H31 TOT A 9 -0.922 4.700 -6.357 1.00 0.00 H new HETATM 0 H3 TOT A 9 -7.734 -4.061 2.313 1.00 0.00 H new HETATM 0 H20 TOT A 9 2.468 -4.289 2.209 1.00 0.00 H new HETATM 0 H2 TOT A 9 -6.543 -3.871 4.499 1.00 0.00 H new HETATM 0 H19 TOT A 9 0.079 -4.775 1.847 1.00 0.00 H new HETATM 0 H16 TOT A 9 -0.400 -4.287 -2.981 1.00 0.00 H new HETATM 0 H15 TOT A 9 1.196 -4.848 -4.811 1.00 0.00 H new HETATM 0 H14 TOT A 9 3.516 -5.551 -4.225 1.00 0.00 H new HETATM 0 H13 TOT A 9 4.455 -4.750 -2.050 1.00 0.00 H new HETATM 0 H1 TOT A 9 -4.057 -3.727 4.535 1.00 0.00 H new