USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 -38:sc= 0.0276 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.700 -3.584 9.596 1.00 0.00 O ATOM 2 C5' DG A 1 4.836 -2.478 9.769 1.00 0.00 C ATOM 3 C4' DG A 1 5.309 -1.335 8.864 1.00 0.00 C ATOM 4 O4' DG A 1 5.264 -1.804 7.516 1.00 0.00 O ATOM 5 C3' DG A 1 4.375 -0.127 8.945 1.00 0.00 C ATOM 6 O3' DG A 1 5.144 1.031 8.676 1.00 0.00 O ATOM 7 C2' DG A 1 3.350 -0.439 7.857 1.00 0.00 C ATOM 8 C1' DG A 1 4.220 -1.135 6.812 1.00 0.00 C ATOM 9 N9 DG A 1 3.482 -2.095 5.948 1.00 0.00 N ATOM 10 C8 DG A 1 2.559 -3.061 6.291 1.00 0.00 C ATOM 11 N7 DG A 1 2.176 -3.815 5.300 1.00 0.00 N ATOM 12 C5 DG A 1 2.867 -3.296 4.201 1.00 0.00 C ATOM 13 C6 DG A 1 2.862 -3.674 2.815 1.00 0.00 C ATOM 14 O6 DG A 1 2.258 -4.586 2.253 1.00 0.00 O ATOM 15 N1 DG A 1 3.663 -2.869 2.028 1.00 0.00 N ATOM 16 C2 DG A 1 4.364 -1.803 2.498 1.00 0.00 C ATOM 17 N2 DG A 1 5.066 -1.123 1.623 1.00 0.00 N ATOM 18 N3 DG A 1 4.408 -1.430 3.778 1.00 0.00 N ATOM 19 C4 DG A 1 3.636 -2.217 4.586 1.00 0.00 C ATOM 0 H5' DG A 1 4.836 -2.159 10.811 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.812 -2.757 9.521 1.00 0.00 H new ATOM 0 H4' DG A 1 6.309 -1.036 9.180 1.00 0.00 H new ATOM 0 H3' DG A 1 3.890 0.050 9.905 1.00 0.00 H new ATOM 0 H2' DG A 1 2.549 -1.084 8.220 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.880 0.463 7.465 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.961 -3.651 8.654 1.00 0.00 H new ATOM 0 H1' DG A 1 4.603 -0.379 6.127 1.00 0.00 H new ATOM 0 H8 DG A 1 2.185 -3.182 7.297 1.00 0.00 H new ATOM 0 H1 DG A 1 3.733 -3.088 1.034 1.00 0.00 H new ATOM 0 H21 DG A 1 5.610 -0.314 1.923 1.00 0.00 H new ATOM 0 H22 DG A 1 5.068 -1.403 0.642 1.00 0.00 H new ATOM 32 P DC A 2 4.549 2.514 8.879 1.00 0.00 P ATOM 33 OP1 DC A 2 5.682 3.430 9.129 1.00 0.00 O ATOM 34 OP2 DC A 2 3.431 2.426 9.843 1.00 0.00 O ATOM 35 O5' DC A 2 3.949 2.819 7.419 1.00 0.00 O ATOM 36 C5' DC A 2 4.803 3.101 6.322 1.00 0.00 C ATOM 37 C4' DC A 2 4.001 3.286 5.031 1.00 0.00 C ATOM 38 O4' DC A 2 3.439 2.055 4.600 1.00 0.00 O ATOM 39 C3' DC A 2 2.850 4.296 5.159 1.00 0.00 C ATOM 40 O3' DC A 2 3.039 5.265 4.133 1.00 0.00 O ATOM 41 C2' DC A 2 1.624 3.417 4.920 1.00 0.00 C ATOM 42 C1' DC A 2 2.191 2.336 3.999 1.00 0.00 C ATOM 43 N1 DC A 2 1.429 1.065 3.853 1.00 0.00 N ATOM 44 C2 DC A 2 1.465 0.407 2.618 1.00 0.00 C ATOM 45 O2 DC A 2 2.015 0.898 1.633 1.00 0.00 O ATOM 46 N3 DC A 2 0.896 -0.820 2.483 1.00 0.00 N ATOM 47 C4 DC A 2 0.347 -1.401 3.536 1.00 0.00 C ATOM 48 N4 DC A 2 -0.172 -2.586 3.330 1.00 0.00 N ATOM 49 C5 DC A 2 0.319 -0.798 4.829 1.00 0.00 C ATOM 50 C6 DC A 2 0.847 0.448 4.935 1.00 0.00 C ATOM 0 H5' DC A 2 5.518 2.288 6.196 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.379 4.003 6.528 1.00 0.00 H new ATOM 0 H4' DC A 2 4.721 3.669 4.308 1.00 0.00 H new ATOM 0 H3' DC A 2 2.772 4.838 6.102 1.00 0.00 H new ATOM 0 H2' DC A 2 1.232 3.000 5.848 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.810 3.969 4.450 1.00 0.00 H new ATOM 0 H1' DC A 2 2.190 2.716 2.977 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.612 -3.091 4.099 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.136 -3.004 2.400 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.102 -1.309 5.682 1.00 0.00 H new ATOM 0 H6 DC A 2 0.809 0.963 5.884 1.00 0.00 H new ATOM 62 P DG A 3 2.021 6.489 3.869 1.00 0.00 P ATOM 63 OP1 DG A 3 2.760 7.568 3.177 1.00 0.00 O ATOM 64 OP2 DG A 3 1.284 6.769 5.119 1.00 0.00 O ATOM 65 O5' DG A 3 1.001 5.826 2.815 1.00 0.00 O ATOM 66 C5' DG A 3 1.439 5.414 1.530 1.00 0.00 C ATOM 67 C4' DG A 3 0.329 4.692 0.754 1.00 0.00 C ATOM 68 O4' DG A 3 -0.073 3.520 1.459 1.00 0.00 O ATOM 69 C3' DG A 3 -0.925 5.547 0.530 1.00 0.00 C ATOM 70 O3' DG A 3 -1.401 5.238 -0.774 1.00 0.00 O ATOM 71 C2' DG A 3 -1.837 5.046 1.647 1.00 0.00 C ATOM 72 C1' DG A 3 -1.485 3.562 1.631 1.00 0.00 C ATOM 73 N9 DG A 3 -1.884 2.793 2.834 1.00 0.00 N ATOM 74 C8 DG A 3 -2.018 3.206 4.138 1.00 0.00 C ATOM 75 N7 DG A 3 -2.262 2.237 4.982 1.00 0.00 N ATOM 76 C5 DG A 3 -2.419 1.115 4.160 1.00 0.00 C ATOM 77 C6 DG A 3 -2.794 -0.244 4.453 1.00 0.00 C ATOM 78 O6 DG A 3 -3.007 -0.785 5.535 1.00 0.00 O ATOM 79 N1 DG A 3 -2.933 -1.033 3.326 1.00 0.00 N ATOM 80 C2 DG A 3 -2.725 -0.587 2.054 1.00 0.00 C ATOM 81 N2 DG A 3 -2.837 -1.447 1.070 1.00 0.00 N ATOM 82 N3 DG A 3 -2.358 0.654 1.749 1.00 0.00 N ATOM 83 C4 DG A 3 -2.229 1.463 2.841 1.00 0.00 C ATOM 0 H5' DG A 3 2.299 4.753 1.634 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.772 6.284 0.963 1.00 0.00 H new ATOM 0 H4' DG A 3 0.758 4.458 -0.220 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.812 6.630 0.569 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.618 5.516 2.606 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.891 5.227 1.437 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.046 3.078 0.832 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.930 4.239 4.439 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.208 -2.007 3.454 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.687 -1.143 0.108 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.074 -2.419 1.267 1.00 0.00 H new ATOM 95 P DA A 4 -2.727 5.885 -1.430 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.409 6.294 -2.813 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.306 6.859 -0.480 1.00 0.00 O ATOM 98 O5' DA A 4 -3.698 4.600 -1.485 1.00 0.00 O ATOM 99 C5' DA A 4 -3.402 3.498 -2.335 1.00 0.00 C ATOM 100 C4' DA A 4 -4.427 2.363 -2.192 1.00 0.00 C ATOM 101 O4' DA A 4 -4.425 1.942 -0.838 1.00 0.00 O ATOM 102 C3' DA A 4 -5.849 2.807 -2.558 1.00 0.00 C ATOM 103 O3' DA A 4 -6.517 1.707 -3.157 1.00 0.00 O ATOM 104 C2' DA A 4 -6.471 3.030 -1.187 1.00 0.00 C ATOM 105 C1' DA A 4 -5.761 1.944 -0.380 1.00 0.00 C ATOM 106 N9 DA A 4 -5.732 2.216 1.065 1.00 0.00 N ATOM 107 C8 DA A 4 -5.231 3.323 1.700 1.00 0.00 C ATOM 108 N7 DA A 4 -5.169 3.217 3.002 1.00 0.00 N ATOM 109 C5 DA A 4 -5.686 1.937 3.236 1.00 0.00 C ATOM 110 C6 DA A 4 -5.854 1.130 4.384 1.00 0.00 C ATOM 111 N6 DA A 4 -5.430 1.443 5.593 1.00 0.00 N ATOM 112 N1 DA A 4 -6.383 -0.095 4.291 1.00 0.00 N ATOM 113 C2 DA A 4 -6.724 -0.530 3.085 1.00 0.00 C ATOM 114 N3 DA A 4 -6.592 0.089 1.918 1.00 0.00 N ATOM 115 C4 DA A 4 -6.053 1.331 2.064 1.00 0.00 C ATOM 0 H5' DA A 4 -2.407 3.118 -2.102 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.379 3.836 -3.371 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.144 1.562 -2.875 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.894 3.665 -3.229 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.274 4.030 -0.800 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.553 2.899 -1.196 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.290 1.001 -0.517 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.914 4.209 1.169 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.591 0.804 6.371 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.941 2.324 5.750 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.166 -1.515 3.048 1.00 0.00 H new ATOM 127 P DA A 5 -7.665 1.893 -4.273 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.077 3.312 -4.332 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.669 0.818 -4.113 1.00 0.00 O ATOM 130 O5' DA A 5 -6.715 1.551 -5.526 1.00 0.00 O ATOM 131 C5' DA A 5 -6.371 0.206 -5.809 1.00 0.00 C ATOM 132 C4' DA A 5 -4.989 0.119 -6.460 1.00 0.00 C ATOM 133 O4' DA A 5 -4.028 0.470 -5.468 1.00 0.00 O ATOM 134 C3' DA A 5 -4.657 -1.318 -6.898 1.00 0.00 C ATOM 135 O3' DA A 5 -3.896 -1.256 -8.096 1.00 0.00 O ATOM 136 C2' DA A 5 -3.869 -1.835 -5.691 1.00 0.00 C ATOM 137 C1' DA A 5 -3.093 -0.577 -5.318 1.00 0.00 C ATOM 138 N9 DA A 5 -2.552 -0.513 -3.940 1.00 0.00 N ATOM 139 C8 DA A 5 -2.971 -1.158 -2.799 1.00 0.00 C ATOM 140 N7 DA A 5 -2.398 -0.737 -1.700 1.00 0.00 N ATOM 141 C5 DA A 5 -1.505 0.237 -2.162 1.00 0.00 C ATOM 142 C6 DA A 5 -0.580 1.110 -1.545 1.00 0.00 C ATOM 143 N6 DA A 5 -0.402 1.216 -0.245 1.00 0.00 N ATOM 144 N1 DA A 5 0.189 1.925 -2.275 1.00 0.00 N ATOM 145 C2 DA A 5 0.031 1.912 -3.590 1.00 0.00 C ATOM 146 N3 DA A 5 -0.810 1.174 -4.309 1.00 0.00 N ATOM 147 C4 DA A 5 -1.558 0.344 -3.527 1.00 0.00 C ATOM 0 H5' DA A 5 -7.117 -0.232 -6.472 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.381 -0.377 -4.888 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.975 0.775 -7.330 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.502 -1.966 -7.130 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.519 -2.177 -4.886 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.214 -2.667 -5.947 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.208 -0.533 -5.953 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.710 -1.945 -2.809 1.00 0.00 H new ATOM 0 H61 DA A 5 0.287 1.871 0.124 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.953 0.643 0.394 1.00 0.00 H new ATOM 0 H2 DA A 5 0.665 2.585 -4.148 1.00 0.00 H new ATOM 159 P DG A 6 -3.335 -2.572 -8.846 1.00 0.00 P ATOM 160 OP1 DG A 6 -3.152 -2.245 -10.275 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.168 -3.729 -8.445 1.00 0.00 O ATOM 162 O5' DG A 6 -1.885 -2.716 -8.163 1.00 0.00 O ATOM 163 C5' DG A 6 -0.908 -1.699 -8.328 1.00 0.00 C ATOM 164 C4' DG A 6 0.237 -1.856 -7.325 1.00 0.00 C ATOM 165 O4' DG A 6 -0.253 -1.894 -5.994 1.00 0.00 O ATOM 166 C3' DG A 6 1.083 -3.116 -7.532 1.00 0.00 C ATOM 167 O3' DG A 6 2.271 -2.755 -8.222 1.00 0.00 O ATOM 168 C2' DG A 6 1.317 -3.612 -6.100 1.00 0.00 C ATOM 169 C1' DG A 6 0.750 -2.502 -5.218 1.00 0.00 C ATOM 170 N9 DG A 6 0.207 -2.976 -3.924 1.00 0.00 N ATOM 171 C8 DG A 6 -0.721 -3.954 -3.650 1.00 0.00 C ATOM 172 N7 DG A 6 -0.968 -4.112 -2.379 1.00 0.00 N ATOM 173 C5 DG A 6 -0.157 -3.165 -1.752 1.00 0.00 C ATOM 174 C6 DG A 6 0.027 -2.830 -0.364 1.00 0.00 C ATOM 175 O6 DG A 6 -0.492 -3.319 0.642 1.00 0.00 O ATOM 176 N1 DG A 6 0.937 -1.811 -0.171 1.00 0.00 N ATOM 177 C2 DG A 6 1.633 -1.205 -1.173 1.00 0.00 C ATOM 178 N2 DG A 6 2.435 -0.224 -0.841 1.00 0.00 N ATOM 179 N3 DG A 6 1.506 -1.500 -2.465 1.00 0.00 N ATOM 180 C4 DG A 6 0.581 -2.481 -2.695 1.00 0.00 C ATOM 0 H5' DG A 6 -1.373 -0.722 -8.201 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.512 -1.734 -9.343 1.00 0.00 H new ATOM 0 H4' DG A 6 0.869 -0.985 -7.497 1.00 0.00 H new ATOM 0 H3' DG A 6 0.629 -3.899 -8.139 1.00 0.00 H new ATOM 0 H2' DG A 6 0.811 -4.560 -5.920 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.377 -3.774 -5.903 1.00 0.00 H new ATOM 0 H1' DG A 6 1.544 -1.813 -4.931 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.203 -4.539 -4.419 1.00 0.00 H new ATOM 0 H1 DG A 6 1.099 -1.491 0.784 1.00 0.00 H new ATOM 0 H21 DG A 6 2.976 0.258 -1.559 1.00 0.00 H new ATOM 0 H22 DG A 6 2.519 0.058 0.136 1.00 0.00 H new ATOM 192 P DC A 7 3.439 -3.817 -8.575 1.00 0.00 P ATOM 193 OP1 DC A 7 4.115 -3.391 -9.817 1.00 0.00 O ATOM 194 OP2 DC A 7 2.902 -5.188 -8.443 1.00 0.00 O ATOM 195 O5' DC A 7 4.450 -3.556 -7.352 1.00 0.00 O ATOM 196 C5' DC A 7 5.161 -2.335 -7.249 1.00 0.00 C ATOM 197 C4' DC A 7 5.870 -2.228 -5.897 1.00 0.00 C ATOM 198 O4' DC A 7 4.925 -2.145 -4.850 1.00 0.00 O ATOM 199 C3' DC A 7 6.740 -3.439 -5.556 1.00 0.00 C ATOM 200 O3' DC A 7 8.045 -3.348 -6.099 1.00 0.00 O ATOM 201 C2' DC A 7 6.762 -3.415 -4.036 1.00 0.00 C ATOM 202 C1' DC A 7 5.558 -2.542 -3.650 1.00 0.00 C ATOM 203 N1 DC A 7 4.575 -3.296 -2.827 1.00 0.00 N ATOM 204 C2 DC A 7 4.491 -3.031 -1.457 1.00 0.00 C ATOM 205 O2 DC A 7 5.179 -2.160 -0.923 1.00 0.00 O ATOM 206 N3 DC A 7 3.646 -3.753 -0.678 1.00 0.00 N ATOM 207 C4 DC A 7 2.897 -4.693 -1.234 1.00 0.00 C ATOM 208 N4 DC A 7 2.082 -5.333 -0.436 1.00 0.00 N ATOM 209 C5 DC A 7 2.947 -5.008 -2.624 1.00 0.00 C ATOM 210 C6 DC A 7 3.808 -4.292 -3.388 1.00 0.00 C ATOM 0 H5' DC A 7 4.474 -1.498 -7.371 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.893 -2.267 -8.054 1.00 0.00 H new ATOM 0 H4' DC A 7 6.494 -1.339 -5.986 1.00 0.00 H new ATOM 0 H3' DC A 7 6.349 -4.367 -5.975 1.00 0.00 H new ATOM 0 H2' DC A 7 6.674 -4.419 -3.621 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.694 -2.995 -3.659 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.559 -4.145 -5.851 1.00 0.00 H new ATOM 0 H1' DC A 7 5.906 -1.691 -3.064 1.00 0.00 H new ATOM 0 H41 DC A 7 1.479 -6.068 -0.805 1.00 0.00 H new ATOM 0 H42 DC A 7 2.049 -5.097 0.556 1.00 0.00 H new ATOM 0 H5 DC A 7 2.326 -5.783 -3.049 1.00 0.00 H new ATOM 0 H6 DC A 7 3.893 -4.504 -4.444 1.00 0.00 H new TER 223 DC A 7