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 4.011 6.489 -10.172 1.00 0.00 O ATOM 2 C5' DG A 1 4.040 6.946 -8.834 1.00 0.00 C ATOM 3 C4' DG A 1 2.614 7.097 -8.290 1.00 0.00 C ATOM 4 O4' DG A 1 2.031 5.814 -8.107 1.00 0.00 O ATOM 5 C3' DG A 1 2.607 7.778 -6.919 1.00 0.00 C ATOM 6 O3' DG A 1 1.386 8.485 -6.772 1.00 0.00 O ATOM 7 C2' DG A 1 2.751 6.585 -5.979 1.00 0.00 C ATOM 8 C1' DG A 1 1.969 5.502 -6.724 1.00 0.00 C ATOM 9 N9 DG A 1 2.505 4.136 -6.509 1.00 0.00 N ATOM 10 C8 DG A 1 3.806 3.701 -6.591 1.00 0.00 C ATOM 11 N7 DG A 1 3.959 2.421 -6.410 1.00 0.00 N ATOM 12 C5 DG A 1 2.665 1.961 -6.177 1.00 0.00 C ATOM 13 C6 DG A 1 2.188 0.636 -5.909 1.00 0.00 C ATOM 14 O6 DG A 1 2.836 -0.407 -5.835 1.00 0.00 O ATOM 15 N1 DG A 1 0.810 0.593 -5.714 1.00 0.00 N ATOM 16 C2 DG A 1 -0.014 1.699 -5.763 1.00 0.00 C ATOM 17 N2 DG A 1 -1.307 1.493 -5.525 1.00 0.00 N ATOM 18 N3 DG A 1 0.421 2.942 -6.025 1.00 0.00 N ATOM 19 C4 DG A 1 1.769 3.008 -6.223 1.00 0.00 C ATOM 0 H5' DG A 1 4.560 7.903 -8.781 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.600 6.245 -8.215 1.00 0.00 H new ATOM 0 H4' DG A 1 2.059 7.697 -9.012 1.00 0.00 H new ATOM 0 H3' DG A 1 3.384 8.521 -6.740 1.00 0.00 H new ATOM 0 H2' DG A 1 3.794 6.306 -5.829 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.331 6.788 -4.994 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.928 6.399 -10.507 1.00 0.00 H new ATOM 0 H1' DG A 1 0.948 5.494 -6.342 1.00 0.00 H new ATOM 0 H8 DG A 1 4.633 4.366 -6.789 1.00 0.00 H new ATOM 0 H1 DG A 1 0.383 -0.313 -5.523 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.961 2.276 -5.548 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.644 0.553 -5.319 1.00 0.00 H new ATOM 32 P DC A 2 1.040 9.367 -5.463 1.00 0.00 P ATOM 33 OP1 DC A 2 0.169 10.485 -5.888 1.00 0.00 O ATOM 34 OP2 DC A 2 2.301 9.654 -4.741 1.00 0.00 O ATOM 35 O5' DC A 2 0.170 8.331 -4.585 1.00 0.00 O ATOM 36 C5' DC A 2 -1.134 7.952 -4.995 1.00 0.00 C ATOM 37 C4' DC A 2 -1.770 6.931 -4.044 1.00 0.00 C ATOM 38 O4' DC A 2 -1.055 5.706 -4.088 1.00 0.00 O ATOM 39 C3' DC A 2 -1.823 7.397 -2.581 1.00 0.00 C ATOM 40 O3' DC A 2 -3.148 7.198 -2.107 1.00 0.00 O ATOM 41 C2' DC A 2 -0.798 6.479 -1.916 1.00 0.00 C ATOM 42 C1' DC A 2 -0.957 5.217 -2.764 1.00 0.00 C ATOM 43 N1 DC A 2 0.162 4.235 -2.672 1.00 0.00 N ATOM 44 C2 DC A 2 -0.137 2.875 -2.485 1.00 0.00 C ATOM 45 O2 DC A 2 -1.284 2.483 -2.285 1.00 0.00 O ATOM 46 N3 DC A 2 0.876 1.963 -2.554 1.00 0.00 N ATOM 47 C4 DC A 2 2.131 2.350 -2.797 1.00 0.00 C ATOM 48 N4 DC A 2 3.072 1.416 -2.892 1.00 0.00 N ATOM 49 C5 DC A 2 2.471 3.733 -2.974 1.00 0.00 C ATOM 50 C6 DC A 2 1.461 4.632 -2.901 1.00 0.00 C ATOM 0 H5' DC A 2 -1.088 7.530 -5.999 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.767 8.838 -5.050 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.795 6.808 -4.393 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.595 8.447 -2.396 1.00 0.00 H new ATOM 0 H2' DC A 2 0.213 6.885 -1.963 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.022 6.302 -0.864 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.821 4.653 -2.412 1.00 0.00 H new ATOM 0 H41 DC A 2 4.039 1.683 -3.077 1.00 0.00 H new ATOM 0 H42 DC A 2 2.827 0.432 -2.780 1.00 0.00 H new ATOM 0 H5 DC A 2 3.489 4.044 -3.158 1.00 0.00 H new ATOM 0 H6 DC A 2 1.679 5.683 -3.025 1.00 0.00 H new ATOM 62 P DG A 3 -3.686 7.814 -0.709 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.165 7.762 -0.731 1.00 0.00 O ATOM 64 OP2 DG A 3 -3.006 9.106 -0.470 1.00 0.00 O ATOM 65 O5' DG A 3 -3.151 6.757 0.381 1.00 0.00 O ATOM 66 C5' DG A 3 -3.738 5.474 0.537 1.00 0.00 C ATOM 67 C4' DG A 3 -2.907 4.596 1.482 1.00 0.00 C ATOM 68 O4' DG A 3 -1.684 4.235 0.846 1.00 0.00 O ATOM 69 C3' DG A 3 -2.552 5.312 2.801 1.00 0.00 C ATOM 70 O3' DG A 3 -2.667 4.455 3.921 1.00 0.00 O ATOM 71 C2' DG A 3 -1.078 5.636 2.594 1.00 0.00 C ATOM 72 C1' DG A 3 -0.651 4.410 1.792 1.00 0.00 C ATOM 73 N9 DG A 3 0.686 4.533 1.158 1.00 0.00 N ATOM 74 C8 DG A 3 1.432 5.659 0.913 1.00 0.00 C ATOM 75 N7 DG A 3 2.640 5.424 0.483 1.00 0.00 N ATOM 76 C5 DG A 3 2.712 4.035 0.444 1.00 0.00 C ATOM 77 C6 DG A 3 3.802 3.174 0.081 1.00 0.00 C ATOM 78 O6 DG A 3 4.931 3.483 -0.294 1.00 0.00 O ATOM 79 N1 DG A 3 3.476 1.825 0.183 1.00 0.00 N ATOM 80 C2 DG A 3 2.241 1.357 0.580 1.00 0.00 C ATOM 81 N2 DG A 3 2.095 0.037 0.610 1.00 0.00 N ATOM 82 N3 DG A 3 1.221 2.151 0.940 1.00 0.00 N ATOM 83 C4 DG A 3 1.515 3.480 0.844 1.00 0.00 C ATOM 0 H5' DG A 3 -3.822 4.989 -0.435 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.750 5.579 0.929 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.517 3.723 1.713 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.203 6.163 2.999 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.928 6.566 2.046 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.535 5.729 3.535 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.525 3.544 2.442 1.00 0.00 H new ATOM 0 H8 DG A 3 1.050 6.658 1.064 1.00 0.00 H new ATOM 0 H1 DG A 3 4.195 1.140 -0.050 1.00 0.00 H new ATOM 0 H21 DG A 3 1.205 -0.371 0.895 1.00 0.00 H new ATOM 0 H22 DG A 3 2.873 -0.568 0.348 1.00 0.00 H new ATOM 95 P DA A 4 -4.063 4.221 4.693 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.179 4.274 3.722 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.078 5.099 5.883 1.00 0.00 O ATOM 98 O5' DA A 4 -3.874 2.700 5.185 1.00 0.00 O ATOM 99 C5' DA A 4 -4.082 1.598 4.316 1.00 0.00 C ATOM 100 C4' DA A 4 -3.029 0.507 4.539 1.00 0.00 C ATOM 101 O4' DA A 4 -1.792 0.958 4.009 1.00 0.00 O ATOM 102 C3' DA A 4 -2.809 0.146 6.018 1.00 0.00 C ATOM 103 O3' DA A 4 -2.843 -1.266 6.148 1.00 0.00 O ATOM 104 C2' DA A 4 -1.442 0.772 6.302 1.00 0.00 C ATOM 105 C1' DA A 4 -0.763 0.693 4.939 1.00 0.00 C ATOM 106 N9 DA A 4 0.313 1.697 4.760 1.00 0.00 N ATOM 107 C8 DA A 4 0.253 3.056 4.947 1.00 0.00 C ATOM 108 N7 DA A 4 1.346 3.697 4.633 1.00 0.00 N ATOM 109 C5 DA A 4 2.205 2.682 4.216 1.00 0.00 C ATOM 110 C6 DA A 4 3.535 2.672 3.731 1.00 0.00 C ATOM 111 N6 DA A 4 4.257 3.779 3.544 1.00 0.00 N ATOM 112 N1 DA A 4 4.116 1.497 3.425 1.00 0.00 N ATOM 113 C2 DA A 4 3.403 0.382 3.576 1.00 0.00 C ATOM 114 N3 DA A 4 2.147 0.253 3.998 1.00 0.00 N ATOM 115 C4 DA A 4 1.589 1.457 4.307 1.00 0.00 C ATOM 0 H5' DA A 4 -4.045 1.936 3.281 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.077 1.185 4.481 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.398 -0.389 4.040 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.557 0.508 6.723 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.530 1.800 6.654 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.892 0.220 7.064 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.287 -0.280 4.817 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.628 3.555 5.324 1.00 0.00 H new ATOM 0 H61 DA A 4 5.212 3.712 3.192 1.00 0.00 H new ATOM 0 H62 DA A 4 3.854 4.692 3.753 1.00 0.00 H new ATOM 0 H2 DA A 4 3.910 -0.537 3.323 1.00 0.00 H new ATOM 127 P DA A 5 -2.612 -2.035 7.555 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.387 -3.295 7.528 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.805 -1.078 8.668 1.00 0.00 O ATOM 130 O5' DA A 5 -1.043 -2.388 7.458 1.00 0.00 O ATOM 131 C5' DA A 5 -0.558 -3.270 6.462 1.00 0.00 C ATOM 132 C4' DA A 5 0.970 -3.344 6.484 1.00 0.00 C ATOM 133 O4' DA A 5 1.529 -2.078 6.166 1.00 0.00 O ATOM 134 C3' DA A 5 1.550 -3.781 7.841 1.00 0.00 C ATOM 135 O3' DA A 5 2.512 -4.817 7.690 1.00 0.00 O ATOM 136 C2' DA A 5 2.252 -2.515 8.315 1.00 0.00 C ATOM 137 C1' DA A 5 2.670 -1.916 6.978 1.00 0.00 C ATOM 138 N9 DA A 5 3.070 -0.497 7.081 1.00 0.00 N ATOM 139 C8 DA A 5 2.343 0.576 7.538 1.00 0.00 C ATOM 140 N7 DA A 5 2.980 1.712 7.500 1.00 0.00 N ATOM 141 C5 DA A 5 4.224 1.373 6.970 1.00 0.00 C ATOM 142 C6 DA A 5 5.382 2.120 6.644 1.00 0.00 C ATOM 143 N6 DA A 5 5.474 3.443 6.805 1.00 0.00 N ATOM 144 N1 DA A 5 6.457 1.483 6.140 1.00 0.00 N ATOM 145 C2 DA A 5 6.382 0.166 5.954 1.00 0.00 C ATOM 146 N3 DA A 5 5.364 -0.653 6.212 1.00 0.00 N ATOM 147 C4 DA A 5 4.294 0.023 6.724 1.00 0.00 C ATOM 0 H5' DA A 5 -0.894 -2.935 5.481 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.975 -4.265 6.619 1.00 0.00 H new ATOM 0 H4' DA A 5 1.233 -4.099 5.743 1.00 0.00 H new ATOM 0 H3' DA A 5 0.789 -4.168 8.518 1.00 0.00 H new ATOM 0 H2' DA A 5 1.588 -1.857 8.875 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.105 -2.730 8.959 1.00 0.00 H new ATOM 0 H1' DA A 5 3.555 -2.408 6.574 1.00 0.00 H new ATOM 0 H8 DA A 5 1.329 0.485 7.898 1.00 0.00 H new ATOM 0 H61 DA A 5 6.335 3.929 6.553 1.00 0.00 H new ATOM 0 H62 DA A 5 4.684 3.967 7.180 1.00 0.00 H new ATOM 0 H2 DA A 5 7.264 -0.299 5.539 1.00 0.00 H new ATOM 159 P DA A 6 2.092 -6.380 7.611 1.00 0.00 P ATOM 160 OP1 DA A 6 0.631 -6.483 7.415 1.00 0.00 O ATOM 161 OP2 DA A 6 2.712 -7.051 8.775 1.00 0.00 O ATOM 162 O5' DA A 6 2.845 -6.934 6.283 1.00 0.00 O ATOM 163 C5' DA A 6 2.554 -6.518 4.954 1.00 0.00 C ATOM 164 C4' DA A 6 1.172 -6.973 4.442 1.00 0.00 C ATOM 165 O4' DA A 6 0.296 -5.851 4.377 1.00 0.00 O ATOM 166 C3' DA A 6 1.238 -7.566 3.027 1.00 0.00 C ATOM 167 O3' DA A 6 0.248 -8.576 2.894 1.00 0.00 O ATOM 168 C2' DA A 6 0.970 -6.328 2.177 1.00 0.00 C ATOM 169 C1' DA A 6 -0.061 -5.592 3.028 1.00 0.00 C ATOM 170 N9 DA A 6 -0.084 -4.137 2.733 1.00 0.00 N ATOM 171 C8 DA A 6 0.951 -3.238 2.811 1.00 0.00 C ATOM 172 N7 DA A 6 0.663 -2.047 2.364 1.00 0.00 N ATOM 173 C5 DA A 6 -0.671 -2.149 1.980 1.00 0.00 C ATOM 174 C6 DA A 6 -1.594 -1.237 1.407 1.00 0.00 C ATOM 175 N6 DA A 6 -1.302 0.031 1.102 1.00 0.00 N ATOM 176 N1 DA A 6 -2.844 -1.659 1.139 1.00 0.00 N ATOM 177 C2 DA A 6 -3.165 -2.920 1.425 1.00 0.00 C ATOM 178 N3 DA A 6 -2.401 -3.872 1.959 1.00 0.00 N ATOM 179 C4 DA A 6 -1.140 -3.419 2.217 1.00 0.00 C ATOM 0 H5' DA A 6 3.323 -6.906 4.286 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.608 -5.430 4.905 1.00 0.00 H new ATOM 0 H4' DA A 6 0.817 -7.734 5.137 1.00 0.00 H new ATOM 0 H3' DA A 6 2.169 -8.061 2.752 1.00 0.00 H new ATOM 0 H2' DA A 6 1.871 -5.735 2.020 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.581 -6.584 1.191 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.071 -5.941 2.813 1.00 0.00 H new ATOM 0 H8 DA A 6 1.922 -3.495 3.209 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.015 0.634 0.691 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.366 0.396 1.280 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.179 -3.209 1.193 1.00 0.00 H new ATOM 191 P DG A 7 0.105 -9.503 1.573 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.629 -10.733 1.948 1.00 0.00 O ATOM 193 OP2 DG A 7 1.431 -9.614 0.923 1.00 0.00 O ATOM 194 O5' DG A 7 -0.846 -8.620 0.618 1.00 0.00 O ATOM 195 C5' DG A 7 -2.185 -8.329 0.976 1.00 0.00 C ATOM 196 C4' DG A 7 -2.838 -7.393 -0.046 1.00 0.00 C ATOM 197 O4' DG A 7 -2.146 -6.151 -0.052 1.00 0.00 O ATOM 198 C3' DG A 7 -2.824 -7.957 -1.474 1.00 0.00 C ATOM 199 O3' DG A 7 -4.117 -7.807 -2.045 1.00 0.00 O ATOM 200 C2' DG A 7 -1.753 -7.095 -2.139 1.00 0.00 C ATOM 201 C1' DG A 7 -1.891 -5.773 -1.388 1.00 0.00 C ATOM 202 N9 DG A 7 -0.674 -4.925 -1.452 1.00 0.00 N ATOM 203 C8 DG A 7 0.638 -5.307 -1.307 1.00 0.00 C ATOM 204 N7 DG A 7 1.501 -4.340 -1.451 1.00 0.00 N ATOM 205 C5 DG A 7 0.709 -3.224 -1.704 1.00 0.00 C ATOM 206 C6 DG A 7 1.091 -1.869 -1.979 1.00 0.00 C ATOM 207 O6 DG A 7 2.225 -1.400 -2.065 1.00 0.00 O ATOM 208 N1 DG A 7 -0.002 -1.033 -2.176 1.00 0.00 N ATOM 209 C2 DG A 7 -1.313 -1.461 -2.159 1.00 0.00 C ATOM 210 N2 DG A 7 -2.243 -0.532 -2.364 1.00 0.00 N ATOM 211 N3 DG A 7 -1.680 -2.737 -1.946 1.00 0.00 N ATOM 212 C4 DG A 7 -0.624 -3.571 -1.709 1.00 0.00 C ATOM 0 H5' DG A 7 -2.209 -7.868 1.963 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.756 -9.255 1.043 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.879 -7.275 0.256 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.601 -9.020 -1.569 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.757 -7.525 -2.028 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.931 -6.977 -3.208 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.679 -5.165 -1.832 1.00 0.00 H new ATOM 0 H8 DG A 7 0.930 -6.324 -1.092 1.00 0.00 H new ATOM 0 H1 DG A 7 0.176 -0.043 -2.343 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.230 -0.789 -2.363 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.969 0.438 -2.523 1.00 0.00 H new ATOM 224 P DC A 8 -4.497 -8.303 -3.542 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.884 -8.818 -3.527 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.405 -9.152 -4.072 1.00 0.00 O ATOM 227 O5' DC A 8 -4.485 -6.914 -4.358 1.00 0.00 O ATOM 228 C5' DC A 8 -5.467 -5.921 -4.118 1.00 0.00 C ATOM 229 C4' DC A 8 -5.233 -4.684 -4.988 1.00 0.00 C ATOM 230 O4' DC A 8 -4.001 -4.086 -4.618 1.00 0.00 O ATOM 231 C3' DC A 8 -5.167 -5.009 -6.490 1.00 0.00 C ATOM 232 O3' DC A 8 -5.926 -4.080 -7.244 1.00 0.00 O ATOM 233 C2' DC A 8 -3.684 -4.851 -6.802 1.00 0.00 C ATOM 234 C1' DC A 8 -3.296 -3.764 -5.797 1.00 0.00 C ATOM 235 N1 DC A 8 -1.834 -3.682 -5.528 1.00 0.00 N ATOM 236 C2 DC A 8 -1.172 -2.465 -5.732 1.00 0.00 C ATOM 237 O2 DC A 8 -1.768 -1.464 -6.127 1.00 0.00 O ATOM 238 N3 DC A 8 0.168 -2.398 -5.495 1.00 0.00 N ATOM 239 C4 DC A 8 0.846 -3.467 -5.066 1.00 0.00 C ATOM 240 N4 DC A 8 2.148 -3.330 -4.834 1.00 0.00 N ATOM 241 C5 DC A 8 0.196 -4.728 -4.845 1.00 0.00 C ATOM 242 C6 DC A 8 -1.138 -4.785 -5.087 1.00 0.00 C ATOM 0 H5' DC A 8 -5.450 -5.637 -3.066 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.457 -6.329 -4.322 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.079 -4.017 -4.824 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.567 -5.993 -6.733 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.128 -5.775 -6.647 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.509 -4.543 -7.833 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.868 -4.306 -8.196 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.550 -2.782 -6.197 1.00 0.00 H new ATOM 0 H41 DC A 8 2.694 -4.127 -4.506 1.00 0.00 H new ATOM 0 H42 DC A 8 2.601 -2.428 -4.984 1.00 0.00 H new ATOM 0 H5 DC A 8 0.744 -5.593 -4.501 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.665 -5.715 -4.930 1.00 0.00 H new TER 255 DC A 8