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 3.980 6.480 -10.200 1.00 0.00 O ATOM 2 C5' DG A 1 4.016 6.937 -8.864 1.00 0.00 C ATOM 3 C4' DG A 1 2.594 7.083 -8.302 1.00 0.00 C ATOM 4 O4' DG A 1 2.019 5.796 -8.108 1.00 0.00 O ATOM 5 C3' DG A 1 2.601 7.768 -6.932 1.00 0.00 C ATOM 6 O3' DG A 1 1.381 8.475 -6.777 1.00 0.00 O ATOM 7 C2' DG A 1 2.756 6.578 -5.989 1.00 0.00 C ATOM 8 C1' DG A 1 1.971 5.490 -6.723 1.00 0.00 C ATOM 9 N9 DG A 1 2.513 4.126 -6.507 1.00 0.00 N ATOM 10 C8 DG A 1 3.815 3.695 -6.591 1.00 0.00 C ATOM 11 N7 DG A 1 3.972 2.415 -6.407 1.00 0.00 N ATOM 12 C5 DG A 1 2.679 1.952 -6.172 1.00 0.00 C ATOM 13 C6 DG A 1 2.204 0.627 -5.900 1.00 0.00 C ATOM 14 O6 DG A 1 2.855 -0.416 -5.823 1.00 0.00 O ATOM 15 N1 DG A 1 0.828 0.581 -5.703 1.00 0.00 N ATOM 16 C2 DG A 1 0.002 1.684 -5.751 1.00 0.00 C ATOM 17 N2 DG A 1 -1.291 1.475 -5.514 1.00 0.00 N ATOM 18 N3 DG A 1 0.432 2.927 -6.018 1.00 0.00 N ATOM 19 C4 DG A 1 1.780 2.998 -6.218 1.00 0.00 C ATOM 0 H5' DG A 1 4.532 7.896 -8.816 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.585 6.238 -8.251 1.00 0.00 H new ATOM 0 H4' DG A 1 2.027 7.678 -9.018 1.00 0.00 H new ATOM 0 H3' DG A 1 3.380 8.511 -6.761 1.00 0.00 H new ATOM 0 H2' DG A 1 3.801 6.303 -5.847 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.344 6.783 -5.001 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.895 6.395 -10.541 1.00 0.00 H new ATOM 0 H1' DG A 1 0.953 5.481 -6.332 1.00 0.00 H new ATOM 0 H8 DG A 1 4.640 4.362 -6.793 1.00 0.00 H new ATOM 0 H1 DG A 1 0.403 -0.326 -5.511 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.946 2.256 -5.537 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.626 0.534 -5.310 1.00 0.00 H new ATOM 32 P DC A 2 1.041 9.360 -5.466 1.00 0.00 P ATOM 33 OP1 DC A 2 0.174 10.482 -5.891 1.00 0.00 O ATOM 34 OP2 DC A 2 2.303 9.643 -4.746 1.00 0.00 O ATOM 35 O5' DC A 2 0.167 8.330 -4.586 1.00 0.00 O ATOM 36 C5' DC A 2 -1.141 7.957 -4.989 1.00 0.00 C ATOM 37 C4' DC A 2 -1.778 6.939 -4.036 1.00 0.00 C ATOM 38 O4' DC A 2 -1.069 5.710 -4.079 1.00 0.00 O ATOM 39 C3' DC A 2 -1.827 7.408 -2.573 1.00 0.00 C ATOM 40 O3' DC A 2 -3.151 7.210 -2.093 1.00 0.00 O ATOM 41 C2' DC A 2 -0.800 6.490 -1.909 1.00 0.00 C ATOM 42 C1' DC A 2 -0.963 5.226 -2.755 1.00 0.00 C ATOM 43 N1 DC A 2 0.155 4.244 -2.667 1.00 0.00 N ATOM 44 C2 DC A 2 -0.142 2.885 -2.477 1.00 0.00 C ATOM 45 O2 DC A 2 -1.291 2.491 -2.278 1.00 0.00 O ATOM 46 N3 DC A 2 0.870 1.972 -2.547 1.00 0.00 N ATOM 47 C4 DC A 2 2.125 2.361 -2.792 1.00 0.00 C ATOM 48 N4 DC A 2 3.066 1.427 -2.885 1.00 0.00 N ATOM 49 C5 DC A 2 2.465 3.743 -2.971 1.00 0.00 C ATOM 50 C6 DC A 2 1.454 4.642 -2.899 1.00 0.00 C ATOM 0 H5' DC A 2 -1.102 7.536 -5.994 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.770 8.846 -5.040 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.804 6.819 -4.384 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.598 8.458 -2.392 1.00 0.00 H new ATOM 0 H2' DC A 2 0.211 6.895 -1.960 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.021 6.315 -0.856 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.825 4.663 -2.397 1.00 0.00 H new ATOM 0 H41 DC A 2 4.033 1.694 -3.071 1.00 0.00 H new ATOM 0 H42 DC A 2 2.821 0.443 -2.770 1.00 0.00 H new ATOM 0 H5 DC A 2 3.483 4.053 -3.155 1.00 0.00 H new ATOM 0 H6 DC A 2 1.670 5.692 -3.026 1.00 0.00 H new ATOM 62 P DG A 3 -3.684 7.826 -0.695 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.162 7.780 -0.713 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.998 9.118 -0.458 1.00 0.00 O ATOM 65 O5' DG A 3 -3.149 6.766 0.392 1.00 0.00 O ATOM 66 C5' DG A 3 -3.737 5.485 0.543 1.00 0.00 C ATOM 67 C4' DG A 3 -2.905 4.603 1.486 1.00 0.00 C ATOM 68 O4' DG A 3 -1.684 4.243 0.848 1.00 0.00 O ATOM 69 C3' DG A 3 -2.551 5.315 2.807 1.00 0.00 C ATOM 70 O3' DG A 3 -2.666 4.453 3.924 1.00 0.00 O ATOM 71 C2' DG A 3 -1.076 5.637 2.601 1.00 0.00 C ATOM 72 C1' DG A 3 -0.649 4.415 1.795 1.00 0.00 C ATOM 73 N9 DG A 3 0.687 4.536 1.163 1.00 0.00 N ATOM 74 C8 DG A 3 1.431 5.665 0.915 1.00 0.00 C ATOM 75 N7 DG A 3 2.640 5.431 0.487 1.00 0.00 N ATOM 76 C5 DG A 3 2.715 4.042 0.448 1.00 0.00 C ATOM 77 C6 DG A 3 3.804 3.183 0.084 1.00 0.00 C ATOM 78 O6 DG A 3 4.933 3.492 -0.293 1.00 0.00 O ATOM 79 N1 DG A 3 3.480 1.833 0.187 1.00 0.00 N ATOM 80 C2 DG A 3 2.246 1.364 0.581 1.00 0.00 C ATOM 81 N2 DG A 3 2.101 0.044 0.612 1.00 0.00 N ATOM 82 N3 DG A 3 1.225 2.156 0.941 1.00 0.00 N ATOM 83 C4 DG A 3 1.518 3.487 0.848 1.00 0.00 C ATOM 0 H5' DG A 3 -3.821 5.003 -0.431 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.748 5.590 0.936 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.514 3.729 1.715 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.202 6.166 3.008 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.925 6.569 2.056 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.533 5.726 3.542 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.522 3.547 2.442 1.00 0.00 H new ATOM 0 H8 DG A 3 1.046 6.663 1.063 1.00 0.00 H new ATOM 0 H1 DG A 3 4.201 1.149 -0.043 1.00 0.00 H new ATOM 0 H21 DG A 3 1.211 -0.365 0.895 1.00 0.00 H new ATOM 0 H22 DG A 3 2.880 -0.561 0.352 1.00 0.00 H new ATOM 95 P DA A 4 -4.063 4.221 4.695 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.180 4.275 3.725 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.077 5.099 5.886 1.00 0.00 O ATOM 98 O5' DA A 4 -3.873 2.700 5.187 1.00 0.00 O ATOM 99 C5' DA A 4 -4.084 1.597 4.319 1.00 0.00 C ATOM 100 C4' DA A 4 -3.031 0.505 4.543 1.00 0.00 C ATOM 101 O4' DA A 4 -1.793 0.954 4.011 1.00 0.00 O ATOM 102 C3' DA A 4 -2.813 0.145 6.021 1.00 0.00 C ATOM 103 O3' DA A 4 -2.848 -1.269 6.152 1.00 0.00 O ATOM 104 C2' DA A 4 -1.447 0.771 6.307 1.00 0.00 C ATOM 105 C1' DA A 4 -0.767 0.690 4.942 1.00 0.00 C ATOM 106 N9 DA A 4 0.308 1.696 4.764 1.00 0.00 N ATOM 107 C8 DA A 4 0.247 3.056 4.952 1.00 0.00 C ATOM 108 N7 DA A 4 1.341 3.696 4.638 1.00 0.00 N ATOM 109 C5 DA A 4 2.199 2.682 4.220 1.00 0.00 C ATOM 110 C6 DA A 4 3.529 2.673 3.737 1.00 0.00 C ATOM 111 N6 DA A 4 4.252 3.780 3.550 1.00 0.00 N ATOM 112 N1 DA A 4 4.110 1.497 3.429 1.00 0.00 N ATOM 113 C2 DA A 4 3.398 0.382 3.579 1.00 0.00 C ATOM 114 N3 DA A 4 2.143 0.254 4.001 1.00 0.00 N ATOM 115 C4 DA A 4 1.584 1.457 4.310 1.00 0.00 C ATOM 0 H5' DA A 4 -4.047 1.934 3.283 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.080 1.185 4.485 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.400 -0.392 4.045 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.562 0.508 6.725 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.535 1.799 6.658 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.897 0.219 7.070 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.292 -0.284 4.821 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.634 3.555 5.329 1.00 0.00 H new ATOM 0 H61 DA A 4 5.207 3.712 3.199 1.00 0.00 H new ATOM 0 H62 DA A 4 3.849 4.694 3.758 1.00 0.00 H new ATOM 0 H2 DA A 4 3.905 -0.537 3.325 1.00 0.00 H new ATOM 127 P DA A 5 -2.617 -2.037 7.557 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.392 -3.297 7.533 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.810 -1.081 8.673 1.00 0.00 O ATOM 130 O5' DA A 5 -1.048 -2.390 7.462 1.00 0.00 O ATOM 131 C5' DA A 5 -0.560 -3.272 6.464 1.00 0.00 C ATOM 132 C4' DA A 5 0.967 -3.344 6.485 1.00 0.00 C ATOM 133 O4' DA A 5 1.527 -2.079 6.167 1.00 0.00 O ATOM 134 C3' DA A 5 1.546 -3.783 7.842 1.00 0.00 C ATOM 135 O3' DA A 5 2.507 -4.820 7.693 1.00 0.00 O ATOM 136 C2' DA A 5 2.251 -2.518 8.317 1.00 0.00 C ATOM 137 C1' DA A 5 2.669 -1.919 6.979 1.00 0.00 C ATOM 138 N9 DA A 5 3.074 -0.501 7.079 1.00 0.00 N ATOM 139 C8 DA A 5 2.348 0.572 7.538 1.00 0.00 C ATOM 140 N7 DA A 5 2.991 1.709 7.498 1.00 0.00 N ATOM 141 C5 DA A 5 4.233 1.365 6.967 1.00 0.00 C ATOM 142 C6 DA A 5 5.393 2.107 6.640 1.00 0.00 C ATOM 143 N6 DA A 5 5.491 3.428 6.800 1.00 0.00 N ATOM 144 N1 DA A 5 6.465 1.465 6.135 1.00 0.00 N ATOM 145 C2 DA A 5 6.386 0.150 5.950 1.00 0.00 C ATOM 146 N3 DA A 5 5.365 -0.665 6.208 1.00 0.00 N ATOM 147 C4 DA A 5 4.297 0.013 6.721 1.00 0.00 C ATOM 0 H5' DA A 5 -0.897 -2.937 5.483 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.975 -4.267 6.621 1.00 0.00 H new ATOM 0 H4' DA A 5 1.230 -4.097 5.742 1.00 0.00 H new ATOM 0 H3' DA A 5 0.783 -4.169 8.518 1.00 0.00 H new ATOM 0 H2' DA A 5 1.588 -1.859 8.878 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.104 -2.735 8.960 1.00 0.00 H new ATOM 0 H1' DA A 5 3.553 -2.413 6.576 1.00 0.00 H new ATOM 0 H8 DA A 5 1.334 0.483 7.900 1.00 0.00 H new ATOM 0 H61 DA A 5 6.354 3.910 6.546 1.00 0.00 H new ATOM 0 H62 DA A 5 4.703 3.956 7.176 1.00 0.00 H new ATOM 0 H2 DA A 5 7.266 -0.319 5.536 1.00 0.00 H new ATOM 159 P DA A 6 2.087 -6.382 7.613 1.00 0.00 P ATOM 160 OP1 DA A 6 0.624 -6.484 7.415 1.00 0.00 O ATOM 161 OP2 DA A 6 2.704 -7.056 8.777 1.00 0.00 O ATOM 162 O5' DA A 6 2.839 -6.936 6.285 1.00 0.00 O ATOM 163 C5' DA A 6 2.550 -6.520 4.956 1.00 0.00 C ATOM 164 C4' DA A 6 1.167 -6.973 4.444 1.00 0.00 C ATOM 165 O4' DA A 6 0.294 -5.848 4.376 1.00 0.00 O ATOM 166 C3' DA A 6 1.237 -7.566 3.029 1.00 0.00 C ATOM 167 O3' DA A 6 0.245 -8.576 2.895 1.00 0.00 O ATOM 168 C2' DA A 6 0.973 -6.328 2.176 1.00 0.00 C ATOM 169 C1' DA A 6 -0.060 -5.591 3.026 1.00 0.00 C ATOM 170 N9 DA A 6 -0.080 -4.136 2.732 1.00 0.00 N ATOM 171 C8 DA A 6 0.956 -3.237 2.805 1.00 0.00 C ATOM 172 N7 DA A 6 0.669 -2.047 2.359 1.00 0.00 N ATOM 173 C5 DA A 6 -0.666 -2.146 1.978 1.00 0.00 C ATOM 174 C6 DA A 6 -1.588 -1.232 1.407 1.00 0.00 C ATOM 175 N6 DA A 6 -1.295 0.035 1.101 1.00 0.00 N ATOM 176 N1 DA A 6 -2.839 -1.653 1.141 1.00 0.00 N ATOM 177 C2 DA A 6 -3.163 -2.913 1.431 1.00 0.00 C ATOM 178 N3 DA A 6 -2.400 -3.865 1.965 1.00 0.00 N ATOM 179 C4 DA A 6 -1.139 -3.416 2.218 1.00 0.00 C ATOM 0 H5' DA A 6 3.319 -6.910 4.289 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.606 -5.433 4.906 1.00 0.00 H new ATOM 0 H4' DA A 6 0.808 -7.732 5.139 1.00 0.00 H new ATOM 0 H3' DA A 6 2.169 -8.061 2.756 1.00 0.00 H new ATOM 0 H2' DA A 6 1.875 -5.736 2.021 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.586 -6.584 1.190 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.069 -5.941 2.808 1.00 0.00 H new ATOM 0 H8 DA A 6 1.928 -3.495 3.199 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.008 0.639 0.692 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.358 0.399 1.277 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.179 -3.200 1.203 1.00 0.00 H new ATOM 191 P DG A 7 0.101 -9.501 1.573 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.635 -10.729 1.948 1.00 0.00 O ATOM 193 OP2 DG A 7 1.426 -9.613 0.923 1.00 0.00 O ATOM 194 O5' DG A 7 -0.849 -8.617 0.617 1.00 0.00 O ATOM 195 C5' DG A 7 -2.188 -8.323 0.976 1.00 0.00 C ATOM 196 C4' DG A 7 -2.839 -7.386 -0.048 1.00 0.00 C ATOM 197 O4' DG A 7 -2.149 -6.143 -0.053 1.00 0.00 O ATOM 198 C3' DG A 7 -2.824 -7.950 -1.476 1.00 0.00 C ATOM 199 O3' DG A 7 -4.116 -7.802 -2.051 1.00 0.00 O ATOM 200 C2' DG A 7 -1.750 -7.090 -2.138 1.00 0.00 C ATOM 201 C1' DG A 7 -1.891 -5.766 -1.390 1.00 0.00 C ATOM 202 N9 DG A 7 -0.675 -4.918 -1.452 1.00 0.00 N ATOM 203 C8 DG A 7 0.638 -5.297 -1.306 1.00 0.00 C ATOM 204 N7 DG A 7 1.499 -4.330 -1.447 1.00 0.00 N ATOM 205 C5 DG A 7 0.708 -3.215 -1.703 1.00 0.00 C ATOM 206 C6 DG A 7 1.088 -1.861 -1.980 1.00 0.00 C ATOM 207 O6 DG A 7 2.220 -1.391 -2.068 1.00 0.00 O ATOM 208 N1 DG A 7 -0.008 -1.024 -2.177 1.00 0.00 N ATOM 209 C2 DG A 7 -1.317 -1.455 -2.162 1.00 0.00 C ATOM 210 N2 DG A 7 -2.249 -0.526 -2.367 1.00 0.00 N ATOM 211 N3 DG A 7 -1.684 -2.731 -1.947 1.00 0.00 N ATOM 212 C4 DG A 7 -0.628 -3.564 -1.708 1.00 0.00 C ATOM 0 H5' DG A 7 -2.210 -7.861 1.963 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.761 -9.248 1.044 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.880 -7.268 0.253 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.603 -9.013 -1.571 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.755 -7.520 -2.021 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.924 -6.974 -3.208 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.678 -5.159 -1.838 1.00 0.00 H new ATOM 0 H8 DG A 7 0.932 -6.314 -1.092 1.00 0.00 H new ATOM 0 H1 DG A 7 0.169 -0.033 -2.342 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.236 -0.785 -2.367 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.976 0.444 -2.524 1.00 0.00 H new ATOM 224 P DC A 8 -4.491 -8.300 -3.546 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.879 -8.817 -3.535 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.400 -9.148 -4.074 1.00 0.00 O ATOM 227 O5' DC A 8 -4.478 -6.913 -4.366 1.00 0.00 O ATOM 228 C5' DC A 8 -5.463 -5.920 -4.130 1.00 0.00 C ATOM 229 C4' DC A 8 -5.230 -4.686 -5.005 1.00 0.00 C ATOM 230 O4' DC A 8 -3.998 -4.085 -4.635 1.00 0.00 O ATOM 231 C3' DC A 8 -5.161 -5.018 -6.507 1.00 0.00 C ATOM 232 O3' DC A 8 -5.918 -4.090 -7.266 1.00 0.00 O ATOM 233 C2' DC A 8 -3.677 -4.861 -6.816 1.00 0.00 C ATOM 234 C1' DC A 8 -3.291 -3.770 -5.816 1.00 0.00 C ATOM 235 N1 DC A 8 -1.830 -3.688 -5.540 1.00 0.00 N ATOM 236 C2 DC A 8 -1.165 -2.472 -5.746 1.00 0.00 C ATOM 237 O2 DC A 8 -1.757 -1.473 -6.149 1.00 0.00 O ATOM 238 N3 DC A 8 0.174 -2.407 -5.502 1.00 0.00 N ATOM 239 C4 DC A 8 0.848 -3.474 -5.065 1.00 0.00 C ATOM 240 N4 DC A 8 2.149 -3.337 -4.828 1.00 0.00 N ATOM 241 C5 DC A 8 0.195 -4.733 -4.842 1.00 0.00 C ATOM 242 C6 DC A 8 -1.137 -4.789 -5.090 1.00 0.00 C ATOM 0 H5' DC A 8 -5.447 -5.631 -3.079 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.452 -6.331 -4.333 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.077 -4.019 -4.845 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.561 -6.003 -6.747 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.121 -5.785 -6.655 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.499 -4.558 -7.848 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.858 -4.319 -8.217 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.544 -2.792 -6.224 1.00 0.00 H new ATOM 0 H41 DC A 8 2.693 -4.132 -4.493 1.00 0.00 H new ATOM 0 H42 DC A 8 2.603 -2.437 -4.981 1.00 0.00 H new ATOM 0 H5 DC A 8 0.740 -5.597 -4.492 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.666 -5.717 -4.931 1.00 0.00 H new TER 255 DC A 8