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 3.965 6.428 -10.184 1.00 0.00 O ATOM 2 C5' DG A 1 4.002 6.903 -8.854 1.00 0.00 C ATOM 3 C4' DG A 1 2.579 7.073 -8.302 1.00 0.00 C ATOM 4 O4' DG A 1 1.985 5.797 -8.096 1.00 0.00 O ATOM 5 C3' DG A 1 2.586 7.772 -6.940 1.00 0.00 C ATOM 6 O3' DG A 1 1.368 8.484 -6.793 1.00 0.00 O ATOM 7 C2' DG A 1 2.736 6.590 -5.984 1.00 0.00 C ATOM 8 C1' DG A 1 1.950 5.496 -6.709 1.00 0.00 C ATOM 9 N9 DG A 1 2.496 4.133 -6.492 1.00 0.00 N ATOM 10 C8 DG A 1 3.800 3.706 -6.572 1.00 0.00 C ATOM 11 N7 DG A 1 3.961 2.425 -6.391 1.00 0.00 N ATOM 12 C5 DG A 1 2.668 1.959 -6.161 1.00 0.00 C ATOM 13 C6 DG A 1 2.199 0.631 -5.891 1.00 0.00 C ATOM 14 O6 DG A 1 2.851 -0.408 -5.815 1.00 0.00 O ATOM 15 N1 DG A 1 0.821 0.582 -5.695 1.00 0.00 N ATOM 16 C2 DG A 1 -0.008 1.682 -5.746 1.00 0.00 C ATOM 17 N2 DG A 1 -1.302 1.470 -5.508 1.00 0.00 N ATOM 18 N3 DG A 1 0.418 2.928 -6.010 1.00 0.00 N ATOM 19 C4 DG A 1 1.767 3.002 -6.207 1.00 0.00 C ATOM 0 H5' DG A 1 4.529 7.857 -8.817 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.560 6.206 -8.228 1.00 0.00 H new ATOM 0 H4' DG A 1 2.026 7.667 -9.029 1.00 0.00 H new ATOM 0 H3' DG A 1 3.366 8.515 -6.777 1.00 0.00 H new ATOM 0 H2' DG A 1 3.780 6.314 -5.837 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.322 6.806 -4.999 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.880 6.327 -10.521 1.00 0.00 H new ATOM 0 H1' DG A 1 0.936 5.486 -6.310 1.00 0.00 H new ATOM 0 H8 DG A 1 4.624 4.377 -6.769 1.00 0.00 H new ATOM 0 H1 DG A 1 0.398 -0.326 -5.501 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.960 2.249 -5.533 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.635 0.528 -5.301 1.00 0.00 H new ATOM 32 P DC A 2 1.026 9.376 -5.489 1.00 0.00 P ATOM 33 OP1 DC A 2 0.151 10.490 -5.921 1.00 0.00 O ATOM 34 OP2 DC A 2 2.289 9.670 -4.775 1.00 0.00 O ATOM 35 O5' DC A 2 0.160 8.346 -4.599 1.00 0.00 O ATOM 36 C5' DC A 2 -1.145 7.960 -4.998 1.00 0.00 C ATOM 37 C4' DC A 2 -1.771 6.938 -4.041 1.00 0.00 C ATOM 38 O4' DC A 2 -1.052 5.715 -4.083 1.00 0.00 O ATOM 39 C3' DC A 2 -1.818 7.410 -2.578 1.00 0.00 C ATOM 40 O3' DC A 2 -3.143 7.215 -2.098 1.00 0.00 O ATOM 41 C2' DC A 2 -0.791 6.491 -1.912 1.00 0.00 C ATOM 42 C1' DC A 2 -0.951 5.229 -2.758 1.00 0.00 C ATOM 43 N1 DC A 2 0.166 4.245 -2.667 1.00 0.00 N ATOM 44 C2 DC A 2 -0.132 2.887 -2.476 1.00 0.00 C ATOM 45 O2 DC A 2 -1.283 2.495 -2.279 1.00 0.00 O ATOM 46 N3 DC A 2 0.879 1.973 -2.543 1.00 0.00 N ATOM 47 C4 DC A 2 2.134 2.360 -2.784 1.00 0.00 C ATOM 48 N4 DC A 2 3.075 1.424 -2.877 1.00 0.00 N ATOM 49 C5 DC A 2 2.477 3.742 -2.964 1.00 0.00 C ATOM 50 C6 DC A 2 1.465 4.642 -2.896 1.00 0.00 C ATOM 0 H5' DC A 2 -1.105 7.537 -6.002 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.782 8.843 -5.050 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.797 6.809 -4.386 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.587 8.460 -2.398 1.00 0.00 H new ATOM 0 H2' DC A 2 0.220 6.896 -1.960 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.014 6.315 -0.860 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.814 4.666 -2.403 1.00 0.00 H new ATOM 0 H41 DC A 2 4.042 1.690 -3.060 1.00 0.00 H new ATOM 0 H42 DC A 2 2.829 0.441 -2.765 1.00 0.00 H new ATOM 0 H5 DC A 2 3.496 4.051 -3.146 1.00 0.00 H new ATOM 0 H6 DC A 2 1.682 5.692 -3.024 1.00 0.00 H new ATOM 62 P DG A 3 -3.673 7.832 -0.700 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.152 7.791 -0.718 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.983 9.119 -0.461 1.00 0.00 O ATOM 65 O5' DG A 3 -3.141 6.770 0.388 1.00 0.00 O ATOM 66 C5' DG A 3 -3.733 5.490 0.539 1.00 0.00 C ATOM 67 C4' DG A 3 -2.906 4.607 1.483 1.00 0.00 C ATOM 68 O4' DG A 3 -1.684 4.244 0.847 1.00 0.00 O ATOM 69 C3' DG A 3 -2.551 5.316 2.805 1.00 0.00 C ATOM 70 O3' DG A 3 -2.667 4.451 3.919 1.00 0.00 O ATOM 71 C2' DG A 3 -1.077 5.638 2.601 1.00 0.00 C ATOM 72 C1' DG A 3 -0.648 4.416 1.793 1.00 0.00 C ATOM 73 N9 DG A 3 0.688 4.540 1.163 1.00 0.00 N ATOM 74 C8 DG A 3 1.434 5.667 0.917 1.00 0.00 C ATOM 75 N7 DG A 3 2.643 5.433 0.490 1.00 0.00 N ATOM 76 C5 DG A 3 2.717 4.043 0.452 1.00 0.00 C ATOM 77 C6 DG A 3 3.808 3.184 0.092 1.00 0.00 C ATOM 78 O6 DG A 3 4.938 3.493 -0.282 1.00 0.00 O ATOM 79 N1 DG A 3 3.484 1.835 0.194 1.00 0.00 N ATOM 80 C2 DG A 3 2.248 1.367 0.588 1.00 0.00 C ATOM 81 N2 DG A 3 2.103 0.045 0.616 1.00 0.00 N ATOM 82 N3 DG A 3 1.227 2.159 0.945 1.00 0.00 N ATOM 83 C4 DG A 3 1.520 3.489 0.850 1.00 0.00 C ATOM 0 H5' DG A 3 -3.817 5.008 -0.435 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.745 5.598 0.930 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.519 3.735 1.711 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.201 6.168 3.007 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.926 6.571 2.058 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.535 5.726 3.543 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.519 3.546 2.437 1.00 0.00 H new ATOM 0 H8 DG A 3 1.050 6.665 1.065 1.00 0.00 H new ATOM 0 H1 DG A 3 4.204 1.151 -0.037 1.00 0.00 H new ATOM 0 H21 DG A 3 1.213 -0.365 0.899 1.00 0.00 H new ATOM 0 H22 DG A 3 2.882 -0.559 0.355 1.00 0.00 H new ATOM 95 P DA A 4 -4.065 4.219 4.691 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.182 4.273 3.717 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.080 5.100 5.880 1.00 0.00 O ATOM 98 O5' DA A 4 -3.877 2.699 5.182 1.00 0.00 O ATOM 99 C5' DA A 4 -4.084 1.596 4.315 1.00 0.00 C ATOM 100 C4' DA A 4 -3.030 0.505 4.538 1.00 0.00 C ATOM 101 O4' DA A 4 -1.793 0.954 4.007 1.00 0.00 O ATOM 102 C3' DA A 4 -2.812 0.145 6.017 1.00 0.00 C ATOM 103 O3' DA A 4 -2.845 -1.268 6.147 1.00 0.00 O ATOM 104 C2' DA A 4 -1.444 0.771 6.302 1.00 0.00 C ATOM 105 C1' DA A 4 -0.765 0.692 4.939 1.00 0.00 C ATOM 106 N9 DA A 4 0.313 1.694 4.760 1.00 0.00 N ATOM 107 C8 DA A 4 0.251 3.056 4.946 1.00 0.00 C ATOM 108 N7 DA A 4 1.348 3.694 4.632 1.00 0.00 N ATOM 109 C5 DA A 4 2.206 2.678 4.220 1.00 0.00 C ATOM 110 C6 DA A 4 3.537 2.666 3.739 1.00 0.00 C ATOM 111 N6 DA A 4 4.261 3.773 3.553 1.00 0.00 N ATOM 112 N1 DA A 4 4.117 1.491 3.434 1.00 0.00 N ATOM 113 C2 DA A 4 3.403 0.375 3.584 1.00 0.00 C ATOM 114 N3 DA A 4 2.147 0.249 4.002 1.00 0.00 N ATOM 115 C4 DA A 4 1.590 1.454 4.310 1.00 0.00 C ATOM 0 H5' DA A 4 -4.047 1.933 3.279 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.079 1.183 4.481 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.398 -0.391 4.039 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.561 0.508 6.721 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.532 1.799 6.654 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.894 0.219 7.064 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.289 -0.281 4.818 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.630 3.556 5.320 1.00 0.00 H new ATOM 0 H61 DA A 4 5.217 3.705 3.204 1.00 0.00 H new ATOM 0 H62 DA A 4 3.858 4.687 3.760 1.00 0.00 H new ATOM 0 H2 DA A 4 3.910 -0.545 3.334 1.00 0.00 H new ATOM 127 P DA A 5 -2.613 -2.035 7.553 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.388 -3.295 7.529 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.805 -1.079 8.667 1.00 0.00 O ATOM 130 O5' DA A 5 -1.043 -2.390 7.457 1.00 0.00 O ATOM 131 C5' DA A 5 -0.559 -3.272 6.460 1.00 0.00 C ATOM 132 C4' DA A 5 0.970 -3.348 6.483 1.00 0.00 C ATOM 133 O4' DA A 5 1.531 -2.083 6.165 1.00 0.00 O ATOM 134 C3' DA A 5 1.548 -3.787 7.840 1.00 0.00 C ATOM 135 O3' DA A 5 2.509 -4.824 7.688 1.00 0.00 O ATOM 136 C2' DA A 5 2.252 -2.522 8.316 1.00 0.00 C ATOM 137 C1' DA A 5 2.671 -1.922 6.979 1.00 0.00 C ATOM 138 N9 DA A 5 3.073 -0.503 7.082 1.00 0.00 N ATOM 139 C8 DA A 5 2.345 0.570 7.537 1.00 0.00 C ATOM 140 N7 DA A 5 2.985 1.707 7.501 1.00 0.00 N ATOM 141 C5 DA A 5 4.229 1.364 6.974 1.00 0.00 C ATOM 142 C6 DA A 5 5.390 2.109 6.650 1.00 0.00 C ATOM 143 N6 DA A 5 5.483 3.432 6.810 1.00 0.00 N ATOM 144 N1 DA A 5 6.464 1.470 6.148 1.00 0.00 N ATOM 145 C2 DA A 5 6.388 0.154 5.963 1.00 0.00 C ATOM 146 N3 DA A 5 5.368 -0.663 6.219 1.00 0.00 N ATOM 147 C4 DA A 5 4.296 0.015 6.728 1.00 0.00 C ATOM 0 H5' DA A 5 -0.894 -2.935 5.479 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.978 -4.266 6.616 1.00 0.00 H new ATOM 0 H4' DA A 5 1.233 -4.103 5.742 1.00 0.00 H new ATOM 0 H3' DA A 5 0.786 -4.173 8.517 1.00 0.00 H new ATOM 0 H2' DA A 5 1.589 -1.864 8.877 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.105 -2.739 8.959 1.00 0.00 H new ATOM 0 H1' DA A 5 3.556 -2.415 6.576 1.00 0.00 H new ATOM 0 H8 DA A 5 1.330 0.480 7.894 1.00 0.00 H new ATOM 0 H61 DA A 5 6.345 3.917 6.559 1.00 0.00 H new ATOM 0 H62 DA A 5 4.692 3.957 7.183 1.00 0.00 H new ATOM 0 H2 DA A 5 7.270 -0.313 5.551 1.00 0.00 H new ATOM 159 P DA A 6 2.087 -6.384 7.609 1.00 0.00 P ATOM 160 OP1 DA A 6 0.625 -6.487 7.412 1.00 0.00 O ATOM 161 OP2 DA A 6 2.706 -7.057 8.773 1.00 0.00 O ATOM 162 O5' DA A 6 2.839 -6.940 6.281 1.00 0.00 O ATOM 163 C5' DA A 6 2.550 -6.523 4.953 1.00 0.00 C ATOM 164 C4' DA A 6 1.167 -6.975 4.440 1.00 0.00 C ATOM 165 O4' DA A 6 0.294 -5.850 4.373 1.00 0.00 O ATOM 166 C3' DA A 6 1.233 -7.568 3.025 1.00 0.00 C ATOM 167 O3' DA A 6 0.240 -8.575 2.892 1.00 0.00 O ATOM 168 C2' DA A 6 0.969 -6.331 2.174 1.00 0.00 C ATOM 169 C1' DA A 6 -0.061 -5.592 3.025 1.00 0.00 C ATOM 170 N9 DA A 6 -0.081 -4.136 2.730 1.00 0.00 N ATOM 171 C8 DA A 6 0.955 -3.239 2.802 1.00 0.00 C ATOM 172 N7 DA A 6 0.669 -2.048 2.356 1.00 0.00 N ATOM 173 C5 DA A 6 -0.666 -2.146 1.977 1.00 0.00 C ATOM 174 C6 DA A 6 -1.590 -1.233 1.408 1.00 0.00 C ATOM 175 N6 DA A 6 -1.295 0.034 1.101 1.00 0.00 N ATOM 176 N1 DA A 6 -2.840 -1.654 1.143 1.00 0.00 N ATOM 177 C2 DA A 6 -3.164 -2.913 1.432 1.00 0.00 C ATOM 178 N3 DA A 6 -2.401 -3.867 1.963 1.00 0.00 N ATOM 179 C4 DA A 6 -1.138 -3.417 2.216 1.00 0.00 C ATOM 0 H5' DA A 6 3.319 -6.912 4.286 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.607 -5.436 4.904 1.00 0.00 H new ATOM 0 H4' DA A 6 0.810 -7.735 5.135 1.00 0.00 H new ATOM 0 H3' DA A 6 2.164 -8.065 2.751 1.00 0.00 H new ATOM 0 H2' DA A 6 1.872 -5.740 2.017 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.580 -6.586 1.188 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.071 -5.940 2.809 1.00 0.00 H new ATOM 0 H8 DA A 6 1.927 -3.498 3.196 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.008 0.639 0.693 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.357 0.396 1.275 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.181 -3.198 1.206 1.00 0.00 H new ATOM 191 P DG A 7 0.094 -9.502 1.571 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.643 -10.729 1.945 1.00 0.00 O ATOM 193 OP2 DG A 7 1.420 -9.616 0.922 1.00 0.00 O ATOM 194 O5' DG A 7 -0.853 -8.616 0.615 1.00 0.00 O ATOM 195 C5' DG A 7 -2.191 -8.321 0.974 1.00 0.00 C ATOM 196 C4' DG A 7 -2.841 -7.382 -0.049 1.00 0.00 C ATOM 197 O4' DG A 7 -2.151 -6.141 -0.056 1.00 0.00 O ATOM 198 C3' DG A 7 -2.825 -7.949 -1.477 1.00 0.00 C ATOM 199 O3' DG A 7 -4.117 -7.798 -2.052 1.00 0.00 O ATOM 200 C2' DG A 7 -1.751 -7.089 -2.140 1.00 0.00 C ATOM 201 C1' DG A 7 -1.891 -5.764 -1.391 1.00 0.00 C ATOM 202 N9 DG A 7 -0.673 -4.916 -1.453 1.00 0.00 N ATOM 203 C8 DG A 7 0.639 -5.297 -1.305 1.00 0.00 C ATOM 204 N7 DG A 7 1.503 -4.332 -1.447 1.00 0.00 N ATOM 205 C5 DG A 7 0.712 -3.215 -1.704 1.00 0.00 C ATOM 206 C6 DG A 7 1.095 -1.860 -1.977 1.00 0.00 C ATOM 207 O6 DG A 7 2.228 -1.392 -2.062 1.00 0.00 O ATOM 208 N1 DG A 7 0.000 -1.023 -2.175 1.00 0.00 N ATOM 209 C2 DG A 7 -1.310 -1.451 -2.160 1.00 0.00 C ATOM 210 N2 DG A 7 -2.239 -0.522 -2.367 1.00 0.00 N ATOM 211 N3 DG A 7 -1.678 -2.727 -1.948 1.00 0.00 N ATOM 212 C4 DG A 7 -0.623 -3.562 -1.709 1.00 0.00 C ATOM 0 H5' DG A 7 -2.213 -7.860 1.961 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.765 -9.245 1.041 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.881 -7.261 0.253 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.604 -9.012 -1.570 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.756 -7.519 -2.024 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.925 -6.973 -3.210 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.677 -5.156 -1.838 1.00 0.00 H new ATOM 0 H8 DG A 7 0.930 -6.314 -1.088 1.00 0.00 H new ATOM 0 H1 DG A 7 0.178 -0.033 -2.341 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.226 -0.779 -2.367 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.964 0.447 -2.525 1.00 0.00 H new ATOM 224 P DC A 8 -4.492 -8.296 -3.546 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.879 -8.813 -3.536 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.400 -9.146 -4.073 1.00 0.00 O ATOM 227 O5' DC A 8 -4.479 -6.910 -4.368 1.00 0.00 O ATOM 228 C5' DC A 8 -5.461 -5.915 -4.131 1.00 0.00 C ATOM 229 C4' DC A 8 -5.226 -4.682 -5.008 1.00 0.00 C ATOM 230 O4' DC A 8 -3.995 -4.082 -4.639 1.00 0.00 O ATOM 231 C3' DC A 8 -5.159 -5.013 -6.509 1.00 0.00 C ATOM 232 O3' DC A 8 -5.913 -4.087 -7.270 1.00 0.00 O ATOM 233 C2' DC A 8 -3.674 -4.860 -6.818 1.00 0.00 C ATOM 234 C1' DC A 8 -3.287 -3.769 -5.820 1.00 0.00 C ATOM 235 N1 DC A 8 -1.824 -3.688 -5.545 1.00 0.00 N ATOM 236 C2 DC A 8 -1.158 -2.473 -5.751 1.00 0.00 C ATOM 237 O2 DC A 8 -1.751 -1.474 -6.157 1.00 0.00 O ATOM 238 N3 DC A 8 0.179 -2.407 -5.506 1.00 0.00 N ATOM 239 C4 DC A 8 0.852 -3.473 -5.066 1.00 0.00 C ATOM 240 N4 DC A 8 2.153 -3.334 -4.826 1.00 0.00 N ATOM 241 C5 DC A 8 0.199 -4.732 -4.842 1.00 0.00 C ATOM 242 C6 DC A 8 -1.132 -4.789 -5.093 1.00 0.00 C ATOM 0 H5' DC A 8 -5.442 -5.626 -3.080 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.451 -6.323 -4.332 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.073 -4.015 -4.849 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.563 -5.997 -6.748 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.120 -5.785 -6.655 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.495 -4.559 -7.850 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.853 -4.319 -8.220 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.539 -2.790 -6.229 1.00 0.00 H new ATOM 0 H41 DC A 8 2.697 -4.128 -4.489 1.00 0.00 H new ATOM 0 H42 DC A 8 2.606 -2.433 -4.979 1.00 0.00 H new ATOM 0 H5 DC A 8 0.744 -5.595 -4.489 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.661 -5.717 -4.935 1.00 0.00 H new TER 255 DC A 8