USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 hydrogens (0 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 DG O5' : rot 180:sc= 0 USER MOD Single : A 8 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 3.970 6.343 -10.140 1.00 0.00 O ATOM 2 C5' DG A 1 3.998 6.845 -8.819 1.00 0.00 C ATOM 3 C4' DG A 1 2.571 7.047 -8.288 1.00 0.00 C ATOM 4 O4' DG A 1 1.951 5.788 -8.068 1.00 0.00 O ATOM 5 C3' DG A 1 2.570 7.767 -6.937 1.00 0.00 C ATOM 6 O3' DG A 1 1.354 8.486 -6.813 1.00 0.00 O ATOM 7 C2' DG A 1 2.707 6.598 -5.964 1.00 0.00 C ATOM 8 C1' DG A 1 1.922 5.496 -6.678 1.00 0.00 C ATOM 9 N9 DG A 1 2.472 4.137 -6.456 1.00 0.00 N ATOM 10 C8 DG A 1 3.779 3.715 -6.523 1.00 0.00 C ATOM 11 N7 DG A 1 3.943 2.435 -6.346 1.00 0.00 N ATOM 12 C5 DG A 1 2.650 1.963 -6.128 1.00 0.00 C ATOM 13 C6 DG A 1 2.182 0.633 -5.866 1.00 0.00 C ATOM 14 O6 DG A 1 2.838 -0.406 -5.789 1.00 0.00 O ATOM 15 N1 DG A 1 0.804 0.578 -5.681 1.00 0.00 N ATOM 16 C2 DG A 1 -0.029 1.677 -5.733 1.00 0.00 C ATOM 17 N2 DG A 1 -1.321 1.461 -5.502 1.00 0.00 N ATOM 18 N3 DG A 1 0.396 2.922 -5.992 1.00 0.00 N ATOM 19 C4 DG A 1 1.746 3.003 -6.179 1.00 0.00 C ATOM 0 H5' DG A 1 4.538 7.791 -8.795 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.538 6.153 -8.173 1.00 0.00 H new ATOM 0 H4' DG A 1 2.040 7.638 -9.034 1.00 0.00 H new ATOM 0 H3' DG A 1 3.352 8.510 -6.776 1.00 0.00 H new ATOM 0 H2' DG A 1 3.749 6.319 -5.805 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.286 6.830 -4.986 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.887 6.222 -10.463 1.00 0.00 H new ATOM 0 H1' DG A 1 0.910 5.486 -6.273 1.00 0.00 H new ATOM 0 H8 DG A 1 4.602 4.390 -6.707 1.00 0.00 H new ATOM 0 H1 DG A 1 0.383 -0.332 -5.495 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.981 2.239 -5.528 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.652 0.518 -5.299 1.00 0.00 H new ATOM 32 P DC A 2 1.001 9.395 -5.522 1.00 0.00 P ATOM 33 OP1 DC A 2 0.114 10.490 -5.971 1.00 0.00 O ATOM 34 OP2 DC A 2 2.261 9.717 -4.814 1.00 0.00 O ATOM 35 O5' DC A 2 0.148 8.369 -4.616 1.00 0.00 O ATOM 36 C5' DC A 2 -1.151 7.959 -5.010 1.00 0.00 C ATOM 37 C4' DC A 2 -1.758 6.934 -4.044 1.00 0.00 C ATOM 38 O4' DC A 2 -1.024 5.721 -4.085 1.00 0.00 O ATOM 39 C3' DC A 2 -1.804 7.411 -2.583 1.00 0.00 C ATOM 40 O3' DC A 2 -3.129 7.219 -2.101 1.00 0.00 O ATOM 41 C2' DC A 2 -0.779 6.494 -1.915 1.00 0.00 C ATOM 42 C1' DC A 2 -0.937 5.231 -2.762 1.00 0.00 C ATOM 43 N1 DC A 2 0.177 4.245 -2.661 1.00 0.00 N ATOM 44 C2 DC A 2 -0.129 2.887 -2.473 1.00 0.00 C ATOM 45 O2 DC A 2 -1.281 2.500 -2.283 1.00 0.00 O ATOM 46 N3 DC A 2 0.880 1.971 -2.535 1.00 0.00 N ATOM 47 C4 DC A 2 2.140 2.354 -2.766 1.00 0.00 C ATOM 48 N4 DC A 2 3.076 1.415 -2.854 1.00 0.00 N ATOM 49 C5 DC A 2 2.488 3.735 -2.940 1.00 0.00 C ATOM 50 C6 DC A 2 1.480 4.638 -2.878 1.00 0.00 C ATOM 0 H5' DC A 2 -1.106 7.529 -6.011 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.803 8.831 -5.067 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.784 6.791 -4.383 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.572 8.461 -2.408 1.00 0.00 H new ATOM 0 H2' DC A 2 0.232 6.900 -1.961 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.004 6.318 -0.863 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.804 4.669 -2.416 1.00 0.00 H new ATOM 0 H41 DC A 2 4.046 1.677 -3.030 1.00 0.00 H new ATOM 0 H42 DC A 2 2.824 0.432 -2.746 1.00 0.00 H new ATOM 0 H5 DC A 2 3.509 4.041 -3.113 1.00 0.00 H new ATOM 0 H6 DC A 2 1.702 5.688 -3.001 1.00 0.00 H new ATOM 62 P DG A 3 -3.658 7.843 -0.705 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.138 7.807 -0.724 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.962 9.127 -0.469 1.00 0.00 O ATOM 65 O5' DG A 3 -3.132 6.781 0.385 1.00 0.00 O ATOM 66 C5' DG A 3 -3.729 5.504 0.534 1.00 0.00 C ATOM 67 C4' DG A 3 -2.907 4.616 1.478 1.00 0.00 C ATOM 68 O4' DG A 3 -1.682 4.254 0.844 1.00 0.00 O ATOM 69 C3' DG A 3 -2.555 5.323 2.802 1.00 0.00 C ATOM 70 O3' DG A 3 -2.674 4.458 3.918 1.00 0.00 O ATOM 71 C2' DG A 3 -1.081 5.644 2.602 1.00 0.00 C ATOM 72 C1' DG A 3 -0.652 4.422 1.797 1.00 0.00 C ATOM 73 N9 DG A 3 0.687 4.544 1.172 1.00 0.00 N ATOM 74 C8 DG A 3 1.435 5.669 0.932 1.00 0.00 C ATOM 75 N7 DG A 3 2.647 5.434 0.511 1.00 0.00 N ATOM 76 C5 DG A 3 2.718 4.044 0.471 1.00 0.00 C ATOM 77 C6 DG A 3 3.808 3.184 0.114 1.00 0.00 C ATOM 78 O6 DG A 3 4.942 3.491 -0.252 1.00 0.00 O ATOM 79 N1 DG A 3 3.481 1.835 0.213 1.00 0.00 N ATOM 80 C2 DG A 3 2.242 1.367 0.596 1.00 0.00 C ATOM 81 N2 DG A 3 2.093 0.046 0.619 1.00 0.00 N ATOM 82 N3 DG A 3 1.220 2.161 0.950 1.00 0.00 N ATOM 83 C4 DG A 3 1.517 3.491 0.861 1.00 0.00 C ATOM 0 H5' DG A 3 -3.814 5.023 -0.440 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.741 5.615 0.924 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.521 3.744 1.702 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.206 6.174 3.003 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.927 6.576 2.058 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.542 5.732 3.545 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.530 3.552 2.443 1.00 0.00 H new ATOM 0 H8 DG A 3 1.051 6.668 1.080 1.00 0.00 H new ATOM 0 H1 DG A 3 4.203 1.150 -0.012 1.00 0.00 H new ATOM 0 H21 DG A 3 1.199 -0.362 0.894 1.00 0.00 H new ATOM 0 H22 DG A 3 2.872 -0.560 0.362 1.00 0.00 H new ATOM 95 P DA A 4 -4.073 4.224 4.686 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.186 4.274 3.711 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.093 5.104 5.875 1.00 0.00 O ATOM 98 O5' DA A 4 -3.882 2.703 5.181 1.00 0.00 O ATOM 99 C5' DA A 4 -4.083 1.599 4.311 1.00 0.00 C ATOM 100 C4' DA A 4 -3.018 0.518 4.533 1.00 0.00 C ATOM 101 O4' DA A 4 -1.786 0.981 4.003 1.00 0.00 O ATOM 102 C3' DA A 4 -2.796 0.155 6.011 1.00 0.00 C ATOM 103 O3' DA A 4 -2.828 -1.259 6.140 1.00 0.00 O ATOM 104 C2' DA A 4 -1.428 0.783 6.292 1.00 0.00 C ATOM 105 C1' DA A 4 -0.755 0.704 4.926 1.00 0.00 C ATOM 106 N9 DA A 4 0.326 1.704 4.750 1.00 0.00 N ATOM 107 C8 DA A 4 0.268 3.065 4.934 1.00 0.00 C ATOM 108 N7 DA A 4 1.367 3.699 4.625 1.00 0.00 N ATOM 109 C5 DA A 4 2.224 2.681 4.216 1.00 0.00 C ATOM 110 C6 DA A 4 3.558 2.664 3.740 1.00 0.00 C ATOM 111 N6 DA A 4 4.286 3.766 3.558 1.00 0.00 N ATOM 112 N1 DA A 4 4.135 1.485 3.439 1.00 0.00 N ATOM 113 C2 DA A 4 3.416 0.374 3.587 1.00 0.00 C ATOM 114 N3 DA A 4 2.157 0.251 4.001 1.00 0.00 N ATOM 115 C4 DA A 4 1.603 1.459 4.304 1.00 0.00 C ATOM 0 H5' DA A 4 -4.051 1.938 3.276 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.074 1.177 4.478 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.378 -0.381 4.033 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.544 0.515 6.718 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.516 1.811 6.645 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.874 0.231 7.052 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.286 -0.271 4.796 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.613 3.568 5.303 1.00 0.00 H new ATOM 0 H61 DA A 4 5.243 3.694 3.212 1.00 0.00 H new ATOM 0 H62 DA A 4 3.886 4.681 3.764 1.00 0.00 H new ATOM 0 H2 DA A 4 3.921 -0.548 3.339 1.00 0.00 H new ATOM 127 P DA A 5 -2.595 -2.027 7.544 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.370 -3.286 7.521 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.783 -1.072 8.661 1.00 0.00 O ATOM 130 O5' DA A 5 -1.026 -2.383 7.446 1.00 0.00 O ATOM 131 C5' DA A 5 -0.544 -3.266 6.448 1.00 0.00 C ATOM 132 C4' DA A 5 0.983 -3.343 6.470 1.00 0.00 C ATOM 133 O4' DA A 5 1.545 -2.077 6.155 1.00 0.00 O ATOM 134 C3' DA A 5 1.562 -3.789 7.822 1.00 0.00 C ATOM 135 O3' DA A 5 2.526 -4.823 7.668 1.00 0.00 O ATOM 136 C2' DA A 5 2.262 -2.526 8.305 1.00 0.00 C ATOM 137 C1' DA A 5 2.682 -1.918 6.973 1.00 0.00 C ATOM 138 N9 DA A 5 3.077 -0.497 7.084 1.00 0.00 N ATOM 139 C8 DA A 5 2.340 0.569 7.541 1.00 0.00 C ATOM 140 N7 DA A 5 2.972 1.711 7.511 1.00 0.00 N ATOM 141 C5 DA A 5 4.222 1.378 6.990 1.00 0.00 C ATOM 142 C6 DA A 5 5.378 2.132 6.674 1.00 0.00 C ATOM 143 N6 DA A 5 5.460 3.455 6.838 1.00 0.00 N ATOM 144 N1 DA A 5 6.459 1.503 6.175 1.00 0.00 N ATOM 145 C2 DA A 5 6.392 0.186 5.983 1.00 0.00 C ATOM 146 N3 DA A 5 5.376 -0.638 6.232 1.00 0.00 N ATOM 147 C4 DA A 5 4.298 0.030 6.738 1.00 0.00 C ATOM 0 H5' DA A 5 -0.880 -2.929 5.467 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.963 -4.260 6.604 1.00 0.00 H new ATOM 0 H4' DA A 5 1.244 -4.096 5.726 1.00 0.00 H new ATOM 0 H3' DA A 5 0.799 -4.182 8.494 1.00 0.00 H new ATOM 0 H2' DA A 5 1.596 -1.872 8.868 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.114 -2.744 8.949 1.00 0.00 H new ATOM 0 H1' DA A 5 3.570 -2.407 6.571 1.00 0.00 H new ATOM 0 H8 DA A 5 1.324 0.470 7.895 1.00 0.00 H new ATOM 0 H61 DA A 5 6.319 3.947 6.593 1.00 0.00 H new ATOM 0 H62 DA A 5 4.663 3.973 7.208 1.00 0.00 H new ATOM 0 H2 DA A 5 7.278 -0.274 5.571 1.00 0.00 H new ATOM 159 P DA A 6 2.110 -6.386 7.584 1.00 0.00 P ATOM 160 OP1 DA A 6 0.647 -6.492 7.394 1.00 0.00 O ATOM 161 OP2 DA A 6 2.736 -7.061 8.742 1.00 0.00 O ATOM 162 O5' DA A 6 2.857 -6.935 6.250 1.00 0.00 O ATOM 163 C5' DA A 6 2.559 -6.516 4.923 1.00 0.00 C ATOM 164 C4' DA A 6 1.174 -6.972 4.418 1.00 0.00 C ATOM 165 O4' DA A 6 0.298 -5.848 4.361 1.00 0.00 O ATOM 166 C3' DA A 6 1.234 -7.560 3.001 1.00 0.00 C ATOM 167 O3' DA A 6 0.244 -8.571 2.870 1.00 0.00 O ATOM 168 C2' DA A 6 0.961 -6.321 2.156 1.00 0.00 C ATOM 169 C1' DA A 6 -0.066 -5.589 3.015 1.00 0.00 C ATOM 170 N9 DA A 6 -0.092 -4.132 2.725 1.00 0.00 N ATOM 171 C8 DA A 6 0.942 -3.231 2.806 1.00 0.00 C ATOM 172 N7 DA A 6 0.654 -2.041 2.361 1.00 0.00 N ATOM 173 C5 DA A 6 -0.679 -2.142 1.975 1.00 0.00 C ATOM 174 C6 DA A 6 -1.601 -1.230 1.403 1.00 0.00 C ATOM 175 N6 DA A 6 -1.311 0.039 1.100 1.00 0.00 N ATOM 176 N1 DA A 6 -2.850 -1.654 1.130 1.00 0.00 N ATOM 177 C2 DA A 6 -3.171 -2.916 1.413 1.00 0.00 C ATOM 178 N3 DA A 6 -2.406 -3.866 1.946 1.00 0.00 N ATOM 179 C4 DA A 6 -1.147 -3.414 2.207 1.00 0.00 C ATOM 0 H5' DA A 6 3.325 -6.902 4.250 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.612 -5.428 4.876 1.00 0.00 H new ATOM 0 H4' DA A 6 0.822 -7.736 5.111 1.00 0.00 H new ATOM 0 H3' DA A 6 2.165 -8.053 2.720 1.00 0.00 H new ATOM 0 H2' DA A 6 1.861 -5.727 1.996 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.567 -6.574 1.172 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.076 -5.941 2.804 1.00 0.00 H new ATOM 0 H8 DA A 6 1.912 -3.488 3.205 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.025 0.641 0.689 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.376 0.405 1.279 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.185 -3.206 1.179 1.00 0.00 H new ATOM 191 P DG A 7 0.097 -9.497 1.549 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.636 -10.727 1.925 1.00 0.00 O ATOM 193 OP2 DG A 7 1.419 -9.607 0.895 1.00 0.00 O ATOM 194 O5' DG A 7 -0.858 -8.615 0.597 1.00 0.00 O ATOM 195 C5' DG A 7 -2.195 -8.322 0.961 1.00 0.00 C ATOM 196 C4' DG A 7 -2.853 -7.386 -0.059 1.00 0.00 C ATOM 197 O4' DG A 7 -2.162 -6.144 -0.067 1.00 0.00 O ATOM 198 C3' DG A 7 -2.844 -7.952 -1.488 1.00 0.00 C ATOM 199 O3' DG A 7 -4.139 -7.802 -2.054 1.00 0.00 O ATOM 200 C2' DG A 7 -1.774 -7.092 -2.156 1.00 0.00 C ATOM 201 C1' DG A 7 -1.908 -5.768 -1.405 1.00 0.00 C ATOM 202 N9 DG A 7 -0.687 -4.926 -1.469 1.00 0.00 N ATOM 203 C8 DG A 7 0.622 -5.312 -1.324 1.00 0.00 C ATOM 204 N7 DG A 7 1.489 -4.349 -1.459 1.00 0.00 N ATOM 205 C5 DG A 7 0.703 -3.228 -1.711 1.00 0.00 C ATOM 206 C6 DG A 7 1.091 -1.874 -1.975 1.00 0.00 C ATOM 207 O6 DG A 7 2.227 -1.408 -2.053 1.00 0.00 O ATOM 208 N1 DG A 7 0.000 -1.031 -2.173 1.00 0.00 N ATOM 209 C2 DG A 7 -1.313 -1.456 -2.162 1.00 0.00 C ATOM 210 N2 DG A 7 -2.238 -0.522 -2.367 1.00 0.00 N ATOM 211 N3 DG A 7 -1.685 -2.731 -1.956 1.00 0.00 N ATOM 212 C4 DG A 7 -0.632 -3.570 -1.721 1.00 0.00 C ATOM 0 H5' DG A 7 -2.213 -7.860 1.948 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.767 -9.247 1.032 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.893 -7.267 0.246 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.622 -9.015 -1.584 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.779 -7.523 -2.047 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.955 -6.974 -3.224 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.695 -5.159 -1.849 1.00 0.00 H new ATOM 0 H8 DG A 7 0.910 -6.332 -1.115 1.00 0.00 H new ATOM 0 H1 DG A 7 0.182 -0.041 -2.336 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.226 -0.775 -2.370 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.959 0.447 -2.521 1.00 0.00 H new ATOM 224 P DC A 8 -4.521 -8.301 -3.548 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.916 -8.798 -3.535 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.441 -9.165 -4.073 1.00 0.00 O ATOM 227 O5' DC A 8 -4.491 -6.915 -4.370 1.00 0.00 O ATOM 228 C5' DC A 8 -5.461 -5.910 -4.132 1.00 0.00 C ATOM 229 C4' DC A 8 -5.211 -4.678 -5.005 1.00 0.00 C ATOM 230 O4' DC A 8 -3.973 -4.096 -4.632 1.00 0.00 O ATOM 231 C3' DC A 8 -5.147 -5.008 -6.507 1.00 0.00 C ATOM 232 O3' DC A 8 -5.894 -4.074 -7.265 1.00 0.00 O ATOM 233 C2' DC A 8 -3.661 -4.867 -6.814 1.00 0.00 C ATOM 234 C1' DC A 8 -3.267 -3.780 -5.813 1.00 0.00 C ATOM 235 N1 DC A 8 -1.805 -3.704 -5.543 1.00 0.00 N ATOM 236 C2 DC A 8 -1.141 -2.486 -5.741 1.00 0.00 C ATOM 237 O2 DC A 8 -1.734 -1.485 -6.139 1.00 0.00 O ATOM 238 N3 DC A 8 0.197 -2.421 -5.495 1.00 0.00 N ATOM 239 C4 DC A 8 0.871 -3.491 -5.065 1.00 0.00 C ATOM 240 N4 DC A 8 2.170 -3.352 -4.823 1.00 0.00 N ATOM 241 C5 DC A 8 0.220 -4.753 -4.854 1.00 0.00 C ATOM 242 C6 DC A 8 -1.111 -4.809 -5.103 1.00 0.00 C ATOM 0 H5' DC A 8 -5.440 -5.623 -3.081 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.456 -6.306 -4.335 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.049 -3.999 -4.846 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.559 -5.988 -6.749 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.115 -5.796 -6.652 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.478 -4.566 -7.845 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.837 -4.304 -8.216 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.516 -2.799 -6.217 1.00 0.00 H new ATOM 0 H41 DC A 8 2.715 -4.148 -4.494 1.00 0.00 H new ATOM 0 H42 DC A 8 2.622 -2.449 -4.967 1.00 0.00 H new ATOM 0 H5 DC A 8 0.767 -5.619 -4.512 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.638 -5.740 -4.953 1.00 0.00 H new TER 255 DC A 8